105 lines
4.5 KiB
Plaintext
105 lines
4.5 KiB
Plaintext
Getting the Right Output Means no Artefacts in Calculating Stuff
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101
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1MET N 1 0.105 -0.194 -0.117
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1MET H1 2 0.142 -0.242 -0.196
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1MET H2 3 0.135 -0.240 -0.033
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1MET H3 4 0.005 -0.194 -0.122
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1MET CA 5 0.154 -0.056 -0.117
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1MET HA 6 0.123 -0.016 -0.203
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1MET CB 7 0.097 0.020 0.006
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1MET HB1 8 0.137 0.112 0.007
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1MET HB2 9 0.125 -0.029 0.088
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1MET CG 10 -0.057 0.035 0.010
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1MET HG1 11 -0.094 -0.057 0.025
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1MET HG2 12 -0.084 0.067 -0.081
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1MET SD 13 -0.104 0.150 0.141
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1MET CE 14 -0.280 0.115 0.145
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1MET HE1 15 -0.324 0.172 0.215
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1MET HE2 16 -0.320 0.135 0.056
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1MET HE3 17 -0.294 0.019 0.167
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1MET C 18 0.305 -0.052 -0.117
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1MET O 19 0.373 -0.156 -0.117
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2CYS N 20 0.364 0.062 -0.117
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2CYS H 21 0.311 0.147 -0.117
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2CYS CA 22 0.511 0.066 -0.117
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2CYS HA 23 0.543 0.025 -0.032
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2CYS CB 24 0.562 -0.014 -0.238
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2CYS HB1 25 0.530 0.036 -0.319
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2CYS HB2 26 0.516 -0.103 -0.233
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2CYS SG 27 0.742 -0.029 -0.233
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2CYS HG 28 0.773 -0.081 -0.312
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2CYS C 29 0.561 0.209 -0.117
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2CYS O 30 0.484 0.306 -0.117
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3ARG N 31 0.688 0.230 -0.117
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3ARG H 32 0.752 0.153 -0.117
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3ARG CA 33 0.737 0.368 -0.117
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3ARG HA 34 0.707 0.410 -0.203
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3ARG CB 35 0.678 0.442 0.007
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3ARG HB1 36 0.722 0.405 0.089
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3ARG HB2 37 0.580 0.423 0.011
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3ARG CG 38 0.697 0.596 0.008
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3ARG HG1 39 0.651 0.635 -0.072
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3ARG HG2 40 0.795 0.617 0.003
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3ARG CD 41 0.639 0.660 0.135
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3ARG HD1 42 0.694 0.740 0.161
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3ARG HD2 43 0.639 0.594 0.210
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3ARG NE 44 0.499 0.704 0.110
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3ARG HE 45 0.461 0.687 0.019
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3ARG CZ 46 0.420 0.764 0.199
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3ARG NH1 47 0.457 0.793 0.320
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3ARG HH11 48 0.549 0.770 0.351
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3ARG HH12 49 0.393 0.838 0.382
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3ARG NH2 50 0.299 0.795 0.162
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3ARG HH21 51 0.268 0.774 0.069
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3ARG HH22 52 0.237 0.840 0.226
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3ARG C 53 0.888 0.371 -0.116
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3ARG O 54 0.956 0.269 -0.119
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4LYS N 55 0.947 0.486 -0.114
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4LYS H 56 0.894 0.571 -0.112
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4LYS CA 57 1.093 0.490 -0.114
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4LYS HA 58 1.122 0.447 -0.029
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4LYS CB 59 1.147 0.414 -0.239
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4LYS HB1 60 1.115 0.461 -0.321
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4LYS HB2 61 1.111 0.321 -0.238
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4LYS CG 62 1.302 0.406 -0.244
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4LYS HG1 63 1.334 0.354 -0.165
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4LYS HG2 64 1.339 0.499 -0.240
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4LYS CD 65 1.358 0.339 -0.369
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4LYS HD1 66 1.325 0.387 -0.450
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4LYS HD2 67 1.327 0.244 -0.372
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4LYS CE 68 1.512 0.344 -0.364
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4LYS HE1 69 1.545 0.306 -0.278
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4LYS HE2 70 1.544 0.438 -0.374
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4LYS NZ 71 1.567 0.264 -0.475
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4LYS HZ1 72 1.667 0.267 -0.472
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4LYS HZ2 73 1.536 0.169 -0.466
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4LYS HZ3 74 1.535 0.301 -0.562
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4LYS C 75 1.144 0.632 -0.111
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4LYS O 76 1.066 0.729 -0.109
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5TYR N 77 1.271 0.653 -0.110
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5TYR H 78 1.335 0.577 -0.111
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5TYR CA 79 1.319 0.791 -0.107
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5TYR HA 80 1.283 0.832 -0.191
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5TYR CB 81 1.270 0.865 0.020
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5TYR HB1 82 1.345 0.866 0.086
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5TYR HB2 83 1.193 0.814 0.058
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5TYR CG 84 1.224 1.010 0.002
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5TYR CD1 85 1.318 1.113 -0.008
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5TYR HD1 86 1.416 1.092 -0.002
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5TYR CE1 87 1.275 1.245 -0.026
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5TYR HE1 88 1.342 1.319 -0.034
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5TYR CZ 89 1.139 1.274 -0.033
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5TYR OH 90 1.098 1.403 -0.050
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5TYR HH 91 0.998 1.406 -0.053
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5TYR CE2 92 1.045 1.171 -0.022
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5TYR HE2 93 0.947 1.191 -0.027
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5TYR CD2 94 1.088 1.040 -0.004
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5TYR HD2 95 1.021 0.967 0.005
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5TYR C 96 1.470 0.795 -0.107
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5TYR OC1 97 1.517 0.884 -0.105
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5TYR OC2 98 1.539 0.692 -0.109
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1MG MG 99 0.955 0.184 0.521
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1CA CA 100 0.418 -0.259 0.518
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1CL CL 101 1.373 0.603 0.617
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1.99065 1.66502 1.17907
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