USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 130:sc= -0.25 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0373 X(o=-0.21,f=-0.016!) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= 0.998 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.643 K(o=1.6,f=-0.92) USER MOD Single : A 2 GLN : amide:sc= -1.35 K(o=-1.4,f=-4.5!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.52! C(o=-2.5!,f=-1.8!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.621 K(o=0.62,f=-0.59) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.224 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -81:sc= 0.00649 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -43:sc= -0.0528 USER MOD Single : A 29 ASN : amide:sc= -1.52 K(o=-1.5,f=-0.13) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -20:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.539 -5.006 3.766 1.00 0.00 N ATOM 18 CA GLN A 2 -4.306 -3.628 4.091 1.00 0.00 C ATOM 19 C GLN A 2 -5.359 -2.777 3.345 1.00 0.00 C ATOM 20 O GLN A 2 -5.701 -3.071 2.184 1.00 0.00 O ATOM 21 CB GLN A 2 -2.846 -3.264 3.731 1.00 0.00 C ATOM 22 CG GLN A 2 -2.263 -2.053 4.479 1.00 0.00 C ATOM 23 CD GLN A 2 -2.784 -0.716 4.017 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.918 0.218 4.802 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.019 -0.585 2.752 1.00 0.00 N ATOM 0 HA GLN A 2 -4.419 -3.430 5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.214 -4.130 3.929 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.792 -3.068 2.660 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.476 -2.163 5.542 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.179 -2.063 4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.898 -1.381 2.126 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.325 0.314 2.381 1.00 0.00 H new ATOM 34 N SER A 3 -5.861 -1.768 4.030 1.00 0.00 N ATOM 35 CA SER A 3 -6.963 -0.915 3.599 1.00 0.00 C ATOM 36 C SER A 3 -6.714 -0.120 2.297 1.00 0.00 C ATOM 37 O SER A 3 -5.572 0.203 1.924 1.00 0.00 O ATOM 38 CB SER A 3 -7.262 0.055 4.727 1.00 0.00 C ATOM 39 OG SER A 3 -7.477 -0.641 5.943 1.00 0.00 O ATOM 0 H SER A 3 -5.498 -1.504 4.946 1.00 0.00 H new ATOM 0 HA SER A 3 -7.799 -1.576 3.371 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.432 0.752 4.843 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.143 0.647 4.480 1.00 0.00 H new ATOM 0 HG SER A 3 -7.667 0.001 6.658 1.00 0.00 H new ATOM 45 N HIS A 4 -7.810 0.212 1.630 1.00 0.00 N ATOM 46 CA HIS A 4 -7.797 1.031 0.434 1.00 0.00 C ATOM 47 C HIS A 4 -7.275 2.411 0.842 1.00 0.00 C ATOM 48 O HIS A 4 -7.688 2.938 1.865 1.00 0.00 O ATOM 49 CB HIS A 4 -9.242 1.136 -0.122 1.00 0.00 C ATOM 50 CG HIS A 4 -9.380 1.723 -1.513 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.588 1.866 -2.149 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.450 2.115 -2.409 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.390 2.310 -3.374 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.095 2.468 -3.555 1.00 0.00 N ATOM 0 H HIS A 4 -8.744 -0.086 1.911 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.163 0.603 -0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.682 0.139 -0.125 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.831 1.742 0.566 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.383 2.144 -2.246 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.159 2.510 -4.105 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.650 2.799 -4.411 1.00 0.00 H new ATOM 63 N TYR A 5 -6.338 2.950 0.080 1.00 0.00 N ATOM 64 CA TYR A 5 -5.710 4.254 0.363 1.00 0.00 C ATOM 65 C TYR A 5 -4.768 4.242 1.576 1.00 0.00 C ATOM 66 O TYR A 5 -4.318 5.292 2.027 1.00 0.00 O ATOM 67 CB TYR A 5 -6.719 5.426 0.431 1.00 0.00 C ATOM 68 CG TYR A 5 -7.287 5.807 -0.916 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.502 6.473 -1.845 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.594 5.505 -1.263 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.995 6.823 -3.079 1.00 0.00 C ATOM 72 CE2 TYR A 5 -9.097 5.858 -2.505 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.292 6.514 -3.405 1.00 0.00 C ATOM 74 OH TYR A 5 -8.784 6.854 -4.649 1.00 0.00 O ATOM 0 H TYR A 5 -5.980 2.500 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.080 4.437 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.537 5.153 1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.227 6.295 0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.482 6.722 -1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.228 4.989 -0.557 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.365 7.339 -3.789 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.118 5.619 -2.765 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.717 6.564 -4.722 1.00 0.00 H new ATOM 84 N GLY A 6 -4.439 3.077 2.067 1.00 0.00 N ATOM 85 CA GLY A 6 -3.473 2.986 3.142 1.00 0.00 C ATOM 86 C GLY A 6 -2.117 2.588 2.593 1.00 0.00 C ATOM 87 O GLY A 6 -2.032 2.164 1.419 1.00 0.00 O ATOM 0 H GLY A 6 -4.817 2.185 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.399 3.944 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.805 2.254 3.878 1.00 0.00 H new ATOM 91 N GLN A 7 -1.075 2.721 3.400 1.00 0.00 N ATOM 92 CA GLN A 7 0.271 2.336 2.996 1.00 0.00 C ATOM 93 C GLN A 7 0.406 0.817 3.060 1.00 0.00 C ATOM 94 O GLN A 7 0.422 0.235 4.134 1.00 0.00 O ATOM 95 CB GLN A 7 1.339 3.017 3.872 1.00 0.00 C ATOM 96 CG GLN A 7 2.786 2.677 3.485 1.00 0.00 C ATOM 97 CD GLN A 7 3.812 3.340 4.394 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.548 3.595 5.567 1.00 0.00 O ATOM 99 NE2 GLN A 7 4.978 3.619 3.876 1.00 0.00 N ATOM 0 H GLN A 7 -1.136 3.096 4.347 1.00 0.00 H new ATOM 0 HA GLN A 7 0.435 2.669 1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.204 4.097 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.176 2.730 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.922 1.596 3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.965 2.988 2.456 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.169 3.396 2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.698 4.060 4.448 1.00 0.00 H new ATOM 108 N CYS A 8 0.484 0.202 1.911 1.00 0.00 N ATOM 109 CA CYS A 8 0.532 -1.248 1.807 1.00 0.00 C ATOM 110 C CYS A 8 1.922 -1.813 1.988 1.00 0.00 C ATOM 111 O CYS A 8 2.085 -2.893 2.507 1.00 0.00 O ATOM 112 CB CYS A 8 -0.031 -1.681 0.473 1.00 0.00 C ATOM 113 SG CYS A 8 0.683 -0.784 -0.944 1.00 0.00 S ATOM 0 H CYS A 8 0.517 0.685 1.013 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.074 -1.645 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.145 -2.749 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.111 -1.534 0.479 1.00 0.00 H new ATOM 118 N GLY A 9 2.925 -1.098 1.556 1.00 0.00 N ATOM 119 CA GLY A 9 4.244 -1.636 1.699 1.00 0.00 C ATOM 120 C GLY A 9 5.240 -0.985 0.814 1.00 0.00 C ATOM 121 O GLY A 9 5.360 -1.325 -0.369 1.00 0.00 O ATOM 0 H GLY A 9 2.859 -0.178 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.563 -1.528 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.219 -2.704 1.483 1.00 0.00 H new ATOM 125 N GLY A 10 5.886 -0.002 1.339 1.00 0.00 N ATOM 126 CA GLY A 10 6.967 0.616 0.651 1.00 0.00 C ATOM 127 C GLY A 10 8.234 0.293 1.363 1.00 0.00 C ATOM 128 O GLY A 10 8.224 -0.552 2.272 1.00 0.00 O ATOM 0 H GLY A 10 5.681 0.396 2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.011 0.261 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.821 1.695 0.610 1.00 0.00 H new ATOM 132 N ILE A 11 9.313 0.939 0.996 1.00 0.00 N ATOM 133 CA ILE A 11 10.568 0.750 1.695 1.00 0.00 C ATOM 134 C ILE A 11 10.384 1.199 3.145 1.00 0.00 C ATOM 135 O ILE A 11 9.976 2.326 3.400 1.00 0.00 O ATOM 136 CB ILE A 11 11.721 1.567 1.035 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.903 1.143 -0.432 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.030 1.385 1.815 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.953 1.939 -1.188 1.00 0.00 C ATOM 0 H ILE A 11 9.352 1.600 0.220 1.00 0.00 H new ATOM 0 HA ILE A 11 10.843 -0.304 1.648 1.00 0.00 H new ATOM 0 HB ILE A 11 11.454 2.623 1.061 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.173 0.087 -0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.948 1.242 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.821 1.963 1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.894 1.732 2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.305 0.330 1.823 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.017 1.575 -2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.676 2.993 -1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.921 1.820 -0.700 1.00 0.00 H new ATOM 151 N GLY A 12 10.568 0.294 4.069 1.00 0.00 N ATOM 152 CA GLY A 12 10.449 0.644 5.456 1.00 0.00 C ATOM 153 C GLY A 12 9.168 0.126 6.053 1.00 0.00 C ATOM 154 O GLY A 12 9.029 0.054 7.277 1.00 0.00 O ATOM 0 H GLY A 12 10.799 -0.683 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.297 0.239 6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.488 1.728 5.562 1.00 0.00 H new ATOM 158 N TYR A 13 8.236 -0.245 5.209 1.00 0.00 N ATOM 159 CA TYR A 13 6.987 -0.780 5.669 1.00 0.00 C ATOM 160 C TYR A 13 7.005 -2.263 5.424 1.00 0.00 C ATOM 161 O TYR A 13 7.165 -2.710 4.285 1.00 0.00 O ATOM 162 CB TYR A 13 5.792 -0.134 4.941 1.00 0.00 C ATOM 163 CG TYR A 13 4.426 -0.536 5.499 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.715 0.327 6.310 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.862 -1.783 5.226 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.489 -0.028 6.836 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.639 -2.143 5.745 1.00 0.00 C ATOM 168 CZ TYR A 13 1.958 -1.263 6.548 1.00 0.00 C ATOM 169 OH TYR A 13 0.748 -1.624 7.082 1.00 0.00 O ATOM 0 H TYR A 13 8.324 -0.184 4.195 1.00 0.00 H new ATOM 0 HA TYR A 13 6.868 -0.564 6.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.890 0.950 4.997 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.835 -0.404 3.886 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.127 1.299 6.537 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.395 -2.479 4.595 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.950 0.660 7.470 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.218 -3.112 5.522 1.00 0.00 H new ATOM 0 HH TYR A 13 0.164 -1.961 6.371 1.00 0.00 H new ATOM 179 N SER A 14 6.845 -3.012 6.461 1.00 0.00 N ATOM 180 CA SER A 14 6.853 -4.439 6.361 1.00 0.00 C ATOM 181 C SER A 14 5.698 -4.950 7.191 1.00 0.00 C ATOM 182 O SER A 14 5.603 -4.624 8.376 1.00 0.00 O ATOM 183 CB SER A 14 8.182 -4.970 6.906 1.00 0.00 C ATOM 184 OG SER A 14 9.272 -4.071 6.545 1.00 0.00 O ATOM 0 H SER A 14 6.704 -2.655 7.406 1.00 0.00 H new ATOM 0 HA SER A 14 6.749 -4.770 5.328 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.126 -5.067 7.990 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.375 -5.966 6.506 1.00 0.00 H new ATOM 0 HG SER A 14 10.116 -4.421 6.900 1.00 0.00 H new ATOM 189 N GLY A 15 4.813 -5.704 6.594 1.00 0.00 N ATOM 190 CA GLY A 15 3.657 -6.161 7.311 1.00 0.00 C ATOM 191 C GLY A 15 2.538 -6.530 6.369 1.00 0.00 C ATOM 192 O GLY A 15 2.754 -7.347 5.467 1.00 0.00 O ATOM 0 H GLY A 15 4.871 -6.011 5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.922 -7.025 7.920 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.318 -5.382 7.994 1.00 0.00 H new ATOM 196 N PRO A 16 1.327 -5.970 6.540 1.00 0.00 N ATOM 197 CA PRO A 16 0.201 -6.251 5.657 1.00 0.00 C ATOM 198 C PRO A 16 0.384 -5.590 4.292 1.00 0.00 C ATOM 199 O PRO A 16 0.111 -4.414 4.118 1.00 0.00 O ATOM 200 CB PRO A 16 -1.021 -5.664 6.389 1.00 0.00 C ATOM 201 CG PRO A 16 -0.525 -5.267 7.742 1.00 0.00 C ATOM 202 CD PRO A 16 0.947 -5.021 7.596 1.00 0.00 C ATOM 0 HA PRO A 16 0.096 -7.318 5.459 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.425 -4.806 5.852 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.823 -6.399 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.036 -4.371 8.096 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.717 -6.053 8.472 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.160 -3.991 7.311 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.484 -5.212 8.525 1.00 0.00 H new ATOM 210 N THR A 17 0.884 -6.348 3.355 1.00 0.00 N ATOM 211 CA THR A 17 1.184 -5.848 2.040 1.00 0.00 C ATOM 212 C THR A 17 0.109 -6.211 1.010 1.00 0.00 C ATOM 213 O THR A 17 0.104 -5.692 -0.117 1.00 0.00 O ATOM 214 CB THR A 17 2.559 -6.374 1.588 1.00 0.00 C ATOM 215 OG1 THR A 17 2.625 -7.806 1.810 1.00 0.00 O ATOM 216 CG2 THR A 17 3.681 -5.691 2.359 1.00 0.00 C ATOM 0 H THR A 17 1.097 -7.337 3.483 1.00 0.00 H new ATOM 0 HA THR A 17 1.204 -4.760 2.101 1.00 0.00 H new ATOM 0 HB THR A 17 2.682 -6.155 0.527 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.838 -7.982 2.750 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.642 -6.079 2.022 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.642 -4.616 2.183 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.563 -5.889 3.424 1.00 0.00 H new ATOM 224 N VAL A 18 -0.802 -7.080 1.383 1.00 0.00 N ATOM 225 CA VAL A 18 -1.844 -7.513 0.475 1.00 0.00 C ATOM 226 C VAL A 18 -3.038 -6.595 0.619 1.00 0.00 C ATOM 227 O VAL A 18 -3.656 -6.532 1.674 1.00 0.00 O ATOM 228 CB VAL A 18 -2.269 -8.989 0.733 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.370 -9.425 -0.230 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.067 -9.917 0.612 1.00 0.00 C ATOM 0 H VAL A 18 -0.844 -7.503 2.310 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.452 -7.465 -0.541 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.663 -9.050 1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.645 -10.460 -0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.243 -8.785 -0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.010 -9.342 -1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.381 -10.945 0.795 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.647 -9.839 -0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.312 -9.632 1.345 1.00 0.00 H new ATOM 240 N CYS A 19 -3.334 -5.868 -0.414 1.00 0.00 N ATOM 241 CA CYS A 19 -4.426 -4.925 -0.384 1.00 0.00 C ATOM 242 C CYS A 19 -5.768 -5.617 -0.474 1.00 0.00 C ATOM 243 O CYS A 19 -5.860 -6.777 -0.919 1.00 0.00 O ATOM 244 CB CYS A 19 -4.268 -3.910 -1.489 1.00 0.00 C ATOM 245 SG CYS A 19 -2.725 -2.984 -1.371 1.00 0.00 S ATOM 0 H CYS A 19 -2.832 -5.906 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.396 -4.408 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.308 -4.419 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.107 -3.215 -1.460 1.00 0.00 H new ATOM 250 N ALA A 20 -6.793 -4.908 -0.042 1.00 0.00 N ATOM 251 CA ALA A 20 -8.154 -5.399 -0.026 1.00 0.00 C ATOM 252 C ALA A 20 -8.685 -5.679 -1.436 1.00 0.00 C ATOM 253 O ALA A 20 -8.059 -5.289 -2.451 1.00 0.00 O ATOM 254 CB ALA A 20 -9.042 -4.413 0.709 1.00 0.00 C ATOM 0 H ALA A 20 -6.699 -3.957 0.314 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.164 -6.353 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.067 -4.784 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.687 -4.297 1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.011 -3.448 0.203 1.00 0.00 H new ATOM 260 N SER A 21 -9.836 -6.314 -1.493 1.00 0.00 N ATOM 261 CA SER A 21 -10.438 -6.731 -2.735 1.00 0.00 C ATOM 262 C SER A 21 -10.746 -5.525 -3.627 1.00 0.00 C ATOM 263 O SER A 21 -11.462 -4.593 -3.230 1.00 0.00 O ATOM 264 CB SER A 21 -11.710 -7.543 -2.454 1.00 0.00 C ATOM 265 OG SER A 21 -12.215 -8.154 -3.634 1.00 0.00 O ATOM 0 H SER A 21 -10.384 -6.557 -0.667 1.00 0.00 H new ATOM 0 HA SER A 21 -9.730 -7.365 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.495 -8.310 -1.710 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.472 -6.890 -2.028 1.00 0.00 H new ATOM 0 HG SER A 21 -13.024 -8.664 -3.418 1.00 0.00 H new ATOM 271 N GLY A 22 -10.154 -5.524 -4.794 1.00 0.00 N ATOM 272 CA GLY A 22 -10.374 -4.482 -5.738 1.00 0.00 C ATOM 273 C GLY A 22 -9.256 -3.477 -5.749 1.00 0.00 C ATOM 274 O GLY A 22 -9.182 -2.634 -6.644 1.00 0.00 O ATOM 0 H GLY A 22 -9.508 -6.249 -5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.482 -4.913 -6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.312 -3.977 -5.506 1.00 0.00 H new ATOM 278 N THR A 23 -8.354 -3.574 -4.795 1.00 0.00 N ATOM 279 CA THR A 23 -7.313 -2.582 -4.683 1.00 0.00 C ATOM 280 C THR A 23 -5.930 -3.174 -4.950 1.00 0.00 C ATOM 281 O THR A 23 -5.663 -4.347 -4.626 1.00 0.00 O ATOM 282 CB THR A 23 -7.363 -1.868 -3.303 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.099 -2.789 -2.236 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.739 -1.282 -3.080 1.00 0.00 C ATOM 0 H THR A 23 -8.322 -4.318 -4.098 1.00 0.00 H new ATOM 0 HA THR A 23 -7.497 -1.834 -5.454 1.00 0.00 H new ATOM 0 HB THR A 23 -6.603 -1.086 -3.307 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.584 -3.625 -2.398 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.769 -0.783 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.959 -0.561 -3.867 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.482 -2.079 -3.100 1.00 0.00 H new ATOM 292 N THR A 24 -5.068 -2.381 -5.549 1.00 0.00 N ATOM 293 CA THR A 24 -3.729 -2.809 -5.877 1.00 0.00 C ATOM 294 C THR A 24 -2.688 -1.981 -5.123 1.00 0.00 C ATOM 295 O THR A 24 -2.810 -0.763 -5.030 1.00 0.00 O ATOM 296 CB THR A 24 -3.473 -2.718 -7.404 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.852 -1.412 -7.902 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.242 -3.797 -8.152 1.00 0.00 C ATOM 0 H THR A 24 -5.278 -1.421 -5.822 1.00 0.00 H new ATOM 0 HA THR A 24 -3.634 -3.851 -5.570 1.00 0.00 H new ATOM 0 HB THR A 24 -2.407 -2.871 -7.574 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.991 -1.459 -8.871 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.044 -3.710 -9.220 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.924 -4.779 -7.803 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.310 -3.676 -7.969 1.00 0.00 H new ATOM 306 N CYS A 25 -1.701 -2.644 -4.556 1.00 0.00 N ATOM 307 CA CYS A 25 -0.616 -1.966 -3.856 1.00 0.00 C ATOM 308 C CYS A 25 0.300 -1.324 -4.871 1.00 0.00 C ATOM 309 O CYS A 25 1.029 -2.015 -5.572 1.00 0.00 O ATOM 310 CB CYS A 25 0.179 -2.963 -2.995 1.00 0.00 C ATOM 311 SG CYS A 25 1.565 -2.229 -2.052 1.00 0.00 S ATOM 0 H CYS A 25 -1.623 -3.661 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.036 -1.204 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.505 -3.442 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.573 -3.747 -3.642 1.00 0.00 H new ATOM 316 N GLN A 26 0.226 -0.032 -5.000 1.00 0.00 N ATOM 317 CA GLN A 26 1.032 0.657 -5.967 1.00 0.00 C ATOM 318 C GLN A 26 2.024 1.568 -5.299 1.00 0.00 C ATOM 319 O GLN A 26 1.718 2.219 -4.295 1.00 0.00 O ATOM 320 CB GLN A 26 0.165 1.443 -6.929 1.00 0.00 C ATOM 321 CG GLN A 26 -0.807 0.589 -7.714 1.00 0.00 C ATOM 322 CD GLN A 26 -1.593 1.387 -8.713 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.108 2.385 -9.260 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.809 0.983 -8.946 1.00 0.00 N ATOM 0 H GLN A 26 -0.386 0.568 -4.447 1.00 0.00 H new ATOM 0 HA GLN A 26 1.585 -0.095 -6.530 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.395 2.193 -6.369 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.808 1.980 -7.627 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.259 -0.198 -8.232 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.494 0.098 -7.025 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.170 0.154 -8.474 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.400 1.495 -9.601 1.00 0.00 H new ATOM 333 N VAL A 27 3.204 1.611 -5.853 1.00 0.00 N ATOM 334 CA VAL A 27 4.263 2.446 -5.354 1.00 0.00 C ATOM 335 C VAL A 27 4.012 3.882 -5.803 1.00 0.00 C ATOM 336 O VAL A 27 4.045 4.186 -7.002 1.00 0.00 O ATOM 337 CB VAL A 27 5.645 1.951 -5.871 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.772 2.871 -5.431 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.910 0.534 -5.389 1.00 0.00 C ATOM 0 H VAL A 27 3.461 1.061 -6.673 1.00 0.00 H new ATOM 0 HA VAL A 27 4.278 2.398 -4.265 1.00 0.00 H new ATOM 0 HB VAL A 27 5.613 1.961 -6.960 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.721 2.492 -5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.598 3.873 -5.823 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.807 2.909 -4.342 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.880 0.200 -5.758 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.910 0.514 -4.299 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.131 -0.130 -5.764 1.00 0.00 H new ATOM 349 N LEU A 28 3.729 4.749 -4.863 1.00 0.00 N ATOM 350 CA LEU A 28 3.440 6.136 -5.174 1.00 0.00 C ATOM 351 C LEU A 28 4.730 6.938 -4.976 1.00 0.00 C ATOM 352 O LEU A 28 5.020 7.888 -5.715 1.00 0.00 O ATOM 353 CB LEU A 28 2.298 6.636 -4.250 1.00 0.00 C ATOM 354 CG LEU A 28 1.432 7.835 -4.732 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.247 8.022 -3.803 1.00 0.00 C ATOM 356 CD2 LEU A 28 2.224 9.134 -4.799 1.00 0.00 C ATOM 0 H LEU A 28 3.691 4.522 -3.869 1.00 0.00 H new ATOM 0 HA LEU A 28 3.105 6.257 -6.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.629 5.796 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.741 6.909 -3.292 1.00 0.00 H new ATOM 0 HG LEU A 28 1.092 7.599 -5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.355 8.863 -4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.361 7.117 -3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.605 8.220 -2.793 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.574 9.939 -5.141 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.611 9.376 -3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.055 9.018 -5.495 1.00 0.00 H new ATOM 368 N ASN A 29 5.497 6.519 -3.998 1.00 0.00 N ATOM 369 CA ASN A 29 6.787 7.093 -3.662 1.00 0.00 C ATOM 370 C ASN A 29 7.657 5.929 -3.245 1.00 0.00 C ATOM 371 O ASN A 29 7.113 4.855 -3.011 1.00 0.00 O ATOM 372 CB ASN A 29 6.685 8.097 -2.485 1.00 0.00 C ATOM 373 CG ASN A 29 5.866 9.332 -2.770 1.00 0.00 C ATOM 374 OD1 ASN A 29 6.377 10.313 -3.292 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.611 9.318 -2.392 1.00 0.00 N ATOM 0 H ASN A 29 5.235 5.742 -3.391 1.00 0.00 H new ATOM 0 HA ASN A 29 7.189 7.642 -4.514 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.254 7.584 -1.626 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.691 8.404 -2.201 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.028 10.143 -2.530 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.218 8.482 -1.960 1.00 0.00 H new ATOM 382 N PRO A 30 8.996 6.085 -3.136 1.00 0.00 N ATOM 383 CA PRO A 30 9.885 4.978 -2.743 1.00 0.00 C ATOM 384 C PRO A 30 9.452 4.296 -1.435 1.00 0.00 C ATOM 385 O PRO A 30 9.431 3.067 -1.341 1.00 0.00 O ATOM 386 CB PRO A 30 11.245 5.654 -2.577 1.00 0.00 C ATOM 387 CG PRO A 30 11.180 6.828 -3.484 1.00 0.00 C ATOM 388 CD PRO A 30 9.766 7.319 -3.419 1.00 0.00 C ATOM 0 HA PRO A 30 9.880 4.177 -3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.416 5.957 -1.544 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.059 4.983 -2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.878 7.604 -3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.451 6.550 -4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.634 8.065 -2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.456 7.782 -4.356 1.00 0.00 H new ATOM 396 N TYR A 31 9.077 5.074 -0.445 1.00 0.00 N ATOM 397 CA TYR A 31 8.655 4.488 0.809 1.00 0.00 C ATOM 398 C TYR A 31 7.134 4.396 0.863 1.00 0.00 C ATOM 399 O TYR A 31 6.573 3.528 1.534 1.00 0.00 O ATOM 400 CB TYR A 31 9.133 5.346 1.995 1.00 0.00 C ATOM 401 CG TYR A 31 10.641 5.512 2.146 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.388 6.266 1.248 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.302 4.940 3.212 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.743 6.432 1.420 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.652 5.098 3.384 1.00 0.00 C ATOM 406 CZ TYR A 31 13.368 5.843 2.492 1.00 0.00 C ATOM 407 OH TYR A 31 14.721 6.011 2.681 1.00 0.00 O ATOM 0 H TYR A 31 9.055 6.093 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 31 9.092 3.492 0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.688 6.337 1.902 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.744 4.907 2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.898 6.728 0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.743 4.354 3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.312 7.022 0.716 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.149 4.634 4.223 1.00 0.00 H new ATOM 0 HH TYR A 31 15.001 5.528 3.487 1.00 0.00 H new ATOM 417 N TYR A 32 6.461 5.257 0.143 1.00 0.00 N ATOM 418 CA TYR A 32 5.027 5.251 0.189 1.00 0.00 C ATOM 419 C TYR A 32 4.406 4.403 -0.918 1.00 0.00 C ATOM 420 O TYR A 32 4.468 4.753 -2.099 1.00 0.00 O ATOM 421 CB TYR A 32 4.476 6.671 0.155 1.00 0.00 C ATOM 422 CG TYR A 32 3.014 6.765 0.506 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.572 6.426 1.774 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.082 7.212 -0.416 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.246 6.527 2.114 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.750 7.312 -0.083 1.00 0.00 C ATOM 427 CZ TYR A 32 0.340 6.968 1.182 1.00 0.00 C ATOM 428 OH TYR A 32 -0.980 7.086 1.526 1.00 0.00 O ATOM 0 H TYR A 32 6.876 5.958 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 32 4.747 4.789 1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.047 7.289 0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.628 7.086 -0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.283 6.076 2.508 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.405 7.486 -1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.918 6.261 3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.032 7.659 -0.812 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.308 7.972 1.266 1.00 0.00 H new ATOM 438 N SER A 33 3.766 3.352 -0.543 1.00 0.00 N ATOM 439 CA SER A 33 3.017 2.562 -1.472 1.00 0.00 C ATOM 440 C SER A 33 1.599 2.533 -0.952 1.00 0.00 C ATOM 441 O SER A 33 1.399 2.389 0.249 1.00 0.00 O ATOM 442 CB SER A 33 3.591 1.151 -1.588 1.00 0.00 C ATOM 443 OG SER A 33 4.984 1.182 -1.882 1.00 0.00 O ATOM 0 H SER A 33 3.743 3.010 0.418 1.00 0.00 H new ATOM 0 HA SER A 33 3.060 2.989 -2.474 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.426 0.611 -0.656 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.064 0.605 -2.370 1.00 0.00 H new ATOM 0 HG SER A 33 5.219 2.055 -2.259 1.00 0.00 H new ATOM 449 N GLN A 34 0.647 2.682 -1.813 1.00 0.00 N ATOM 450 CA GLN A 34 -0.729 2.808 -1.413 1.00 0.00 C ATOM 451 C GLN A 34 -1.622 1.883 -2.222 1.00 0.00 C ATOM 452 O GLN A 34 -1.382 1.661 -3.408 1.00 0.00 O ATOM 453 CB GLN A 34 -1.152 4.286 -1.535 1.00 0.00 C ATOM 454 CG GLN A 34 -2.637 4.552 -1.408 1.00 0.00 C ATOM 455 CD GLN A 34 -2.957 6.028 -1.366 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.127 6.671 -2.385 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.125 6.554 -0.188 1.00 0.00 N ATOM 0 H GLN A 34 0.795 2.721 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.839 2.502 -0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.631 4.859 -0.768 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.814 4.664 -2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.158 4.094 -2.248 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.012 4.076 -0.502 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.975 5.990 0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.407 7.530 -0.101 1.00 0.00 H new ATOM 466 N CYS A 35 -2.602 1.297 -1.561 1.00 0.00 N ATOM 467 CA CYS A 35 -3.561 0.448 -2.213 1.00 0.00 C ATOM 468 C CYS A 35 -4.575 1.288 -2.954 1.00 0.00 C ATOM 469 O CYS A 35 -5.408 1.969 -2.329 1.00 0.00 O ATOM 470 CB CYS A 35 -4.286 -0.419 -1.200 1.00 0.00 C ATOM 471 SG CYS A 35 -3.203 -1.435 -0.174 1.00 0.00 S ATOM 0 H CYS A 35 -2.749 1.401 -0.557 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.026 -0.192 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.882 0.223 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.981 -1.071 -1.730 1.00 0.00 H new ATOM 476 N LEU A 36 -4.487 1.271 -4.244 1.00 0.00 N ATOM 477 CA LEU A 36 -5.400 1.971 -5.097 1.00 0.00 C ATOM 478 C LEU A 36 -6.389 0.975 -5.643 1.00 0.00 C ATOM 479 O LEU A 36 -7.565 1.024 -5.243 1.00 0.00 O ATOM 480 CB LEU A 36 -4.659 2.689 -6.234 1.00 0.00 C ATOM 481 CG LEU A 36 -3.676 3.790 -5.805 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.981 4.386 -7.015 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.398 4.881 -5.026 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.969 0.062 -6.398 1.00 0.00 O ATOM 0 H LEU A 36 -3.763 0.759 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.922 2.739 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.111 1.945 -6.811 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.399 3.130 -6.902 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.924 3.339 -5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.289 5.164 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.430 3.605 -7.539 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.724 4.818 -7.685 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.685 5.651 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.172 5.324 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.855 4.450 -4.135 1.00 0.00 H new