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 165:sc= -0.361 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.11 X(o=-1.5,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.0458 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.46 X(o=-1.4,f=-1.7) USER MOD Set 3.1: A 2 GLN : amide:sc= -2.45 K(o=-2.7,f=-1.1) USER MOD Set 3.2: A 13 TYR OH : rot 75:sc= -0.247 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.09 X(o=-2.1,f=-2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.51! C(o=-1.5!,f=-1.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00128 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00643 USER MOD Single : A 23 THR OG1 : rot -42:sc= 1.11 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -5.115 -5.561 3.886 1.00 0.00 N ATOM 18 CA GLN A 2 -5.079 -4.150 4.271 1.00 0.00 C ATOM 19 C GLN A 2 -6.104 -3.322 3.495 1.00 0.00 C ATOM 20 O GLN A 2 -6.387 -3.592 2.334 1.00 0.00 O ATOM 21 CB GLN A 2 -3.685 -3.535 4.118 1.00 0.00 C ATOM 22 CG GLN A 2 -3.596 -2.131 4.723 1.00 0.00 C ATOM 23 CD GLN A 2 -2.280 -1.448 4.531 1.00 0.00 C ATOM 24 OE1 GLN A 2 -1.854 -0.645 5.373 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.649 -1.702 3.444 1.00 0.00 N ATOM 0 HA GLN A 2 -5.341 -4.124 5.329 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.951 -4.182 4.599 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.425 -3.489 3.060 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.378 -1.511 4.285 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.803 -2.197 5.791 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.033 -2.370 2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.763 -1.236 3.248 1.00 0.00 H new ATOM 34 N SER A 3 -6.627 -2.325 4.162 1.00 0.00 N ATOM 35 CA SER A 3 -7.623 -1.416 3.661 1.00 0.00 C ATOM 36 C SER A 3 -7.139 -0.567 2.461 1.00 0.00 C ATOM 37 O SER A 3 -5.931 -0.454 2.173 1.00 0.00 O ATOM 38 CB SER A 3 -7.952 -0.484 4.799 1.00 0.00 C ATOM 39 OG SER A 3 -8.345 -1.221 5.949 1.00 0.00 O ATOM 0 H SER A 3 -6.353 -2.115 5.122 1.00 0.00 H new ATOM 0 HA SER A 3 -8.475 -1.995 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.084 0.133 5.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.753 0.193 4.502 1.00 0.00 H new ATOM 0 HG SER A 3 -8.553 -0.601 6.679 1.00 0.00 H new ATOM 45 N HIS A 4 -8.103 0.046 1.799 1.00 0.00 N ATOM 46 CA HIS A 4 -7.877 0.971 0.713 1.00 0.00 C ATOM 47 C HIS A 4 -7.281 2.229 1.329 1.00 0.00 C ATOM 48 O HIS A 4 -7.703 2.627 2.415 1.00 0.00 O ATOM 49 CB HIS A 4 -9.235 1.289 0.055 1.00 0.00 C ATOM 50 CG HIS A 4 -9.194 2.061 -1.240 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.306 2.619 -1.803 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.197 2.277 -2.118 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.008 3.135 -2.966 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.723 2.941 -3.187 1.00 0.00 N ATOM 0 H HIS A 4 -9.091 -0.092 2.011 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.207 0.564 -0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.755 0.348 -0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.836 1.853 0.769 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.166 1.978 -1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.696 3.635 -3.632 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.209 3.237 -4.017 1.00 0.00 H new ATOM 63 N TYR A 5 -6.296 2.819 0.662 1.00 0.00 N ATOM 64 CA TYR A 5 -5.591 4.010 1.158 1.00 0.00 C ATOM 65 C TYR A 5 -4.670 3.686 2.328 1.00 0.00 C ATOM 66 O TYR A 5 -4.302 4.552 3.123 1.00 0.00 O ATOM 67 CB TYR A 5 -6.535 5.196 1.457 1.00 0.00 C ATOM 68 CG TYR A 5 -7.122 5.814 0.210 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.380 6.708 -0.543 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.399 5.504 -0.218 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.886 7.274 -1.689 1.00 0.00 C ATOM 72 CE2 TYR A 5 -8.918 6.070 -1.367 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.155 6.953 -2.098 1.00 0.00 C ATOM 74 OH TYR A 5 -8.665 7.516 -3.253 1.00 0.00 O ATOM 0 H TYR A 5 -5.958 2.489 -0.242 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.953 4.345 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.345 4.855 2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.987 5.959 2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.381 6.966 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.999 4.811 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.288 7.967 -2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.918 5.821 -1.690 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.575 7.185 -3.404 1.00 0.00 H new ATOM 84 N GLY A 6 -4.279 2.441 2.406 1.00 0.00 N ATOM 85 CA GLY A 6 -3.286 2.044 3.357 1.00 0.00 C ATOM 86 C GLY A 6 -1.974 1.866 2.650 1.00 0.00 C ATOM 87 O GLY A 6 -1.969 1.523 1.449 1.00 0.00 O ATOM 0 H GLY A 6 -4.636 1.687 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.192 2.797 4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.581 1.114 3.843 1.00 0.00 H new ATOM 91 N GLN A 7 -0.875 2.136 3.329 1.00 0.00 N ATOM 92 CA GLN A 7 0.425 1.944 2.746 1.00 0.00 C ATOM 93 C GLN A 7 0.666 0.453 2.619 1.00 0.00 C ATOM 94 O GLN A 7 0.797 -0.235 3.599 1.00 0.00 O ATOM 95 CB GLN A 7 1.513 2.625 3.584 1.00 0.00 C ATOM 96 CG GLN A 7 2.920 2.485 3.014 1.00 0.00 C ATOM 97 CD GLN A 7 3.916 3.377 3.710 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.570 4.444 4.208 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.156 2.986 3.712 1.00 0.00 N ATOM 0 H GLN A 7 -0.864 2.489 4.286 1.00 0.00 H new ATOM 0 HA GLN A 7 0.465 2.405 1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.274 3.685 3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.497 2.205 4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.243 1.448 3.102 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.903 2.725 1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.410 2.093 3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.875 3.572 4.136 1.00 0.00 H new ATOM 108 N CYS A 8 0.664 -0.029 1.419 1.00 0.00 N ATOM 109 CA CYS A 8 0.747 -1.452 1.157 1.00 0.00 C ATOM 110 C CYS A 8 2.108 -2.019 1.455 1.00 0.00 C ATOM 111 O CYS A 8 2.227 -3.028 2.117 1.00 0.00 O ATOM 112 CB CYS A 8 0.362 -1.734 -0.282 1.00 0.00 C ATOM 113 SG CYS A 8 1.216 -0.674 -1.492 1.00 0.00 S ATOM 0 H CYS A 8 0.605 0.547 0.579 1.00 0.00 H new ATOM 0 HA CYS A 8 0.046 -1.946 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.580 -2.777 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.714 -1.602 -0.393 1.00 0.00 H new ATOM 118 N GLY A 9 3.132 -1.370 0.993 1.00 0.00 N ATOM 119 CA GLY A 9 4.424 -1.922 1.177 1.00 0.00 C ATOM 120 C GLY A 9 5.460 -1.186 0.424 1.00 0.00 C ATOM 121 O GLY A 9 5.715 -1.470 -0.744 1.00 0.00 O ATOM 0 H GLY A 9 3.095 -0.479 0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.673 -1.912 2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.420 -2.965 0.860 1.00 0.00 H new ATOM 125 N GLY A 10 5.982 -0.192 1.053 1.00 0.00 N ATOM 126 CA GLY A 10 7.086 0.523 0.524 1.00 0.00 C ATOM 127 C GLY A 10 8.276 0.225 1.376 1.00 0.00 C ATOM 128 O GLY A 10 8.138 -0.492 2.378 1.00 0.00 O ATOM 0 H GLY A 10 5.651 0.149 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.272 0.228 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.880 1.593 0.517 1.00 0.00 H new ATOM 132 N ILE A 11 9.417 0.752 1.028 1.00 0.00 N ATOM 133 CA ILE A 11 10.606 0.546 1.828 1.00 0.00 C ATOM 134 C ILE A 11 10.406 1.237 3.176 1.00 0.00 C ATOM 135 O ILE A 11 10.167 2.436 3.233 1.00 0.00 O ATOM 136 CB ILE A 11 11.873 1.093 1.115 1.00 0.00 C ATOM 137 CG1 ILE A 11 12.020 0.427 -0.268 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.125 0.841 1.969 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.187 0.933 -1.087 1.00 0.00 C ATOM 0 H ILE A 11 9.555 1.328 0.198 1.00 0.00 H new ATOM 0 HA ILE A 11 10.760 -0.523 1.974 1.00 0.00 H new ATOM 0 HB ILE A 11 11.766 2.169 0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.129 -0.649 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.101 0.584 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.002 1.231 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.017 1.343 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.246 -0.230 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.214 0.410 -2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.072 2.003 -1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.116 0.751 -0.547 1.00 0.00 H new ATOM 151 N GLY A 12 10.424 0.469 4.232 1.00 0.00 N ATOM 152 CA GLY A 12 10.195 1.030 5.538 1.00 0.00 C ATOM 153 C GLY A 12 8.873 0.577 6.090 1.00 0.00 C ATOM 154 O GLY A 12 8.578 0.766 7.275 1.00 0.00 O ATOM 0 H GLY A 12 10.593 -0.537 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.997 0.731 6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.216 2.118 5.480 1.00 0.00 H new ATOM 158 N TYR A 13 8.060 -0.022 5.237 1.00 0.00 N ATOM 159 CA TYR A 13 6.804 -0.540 5.669 1.00 0.00 C ATOM 160 C TYR A 13 6.970 -2.009 5.965 1.00 0.00 C ATOM 161 O TYR A 13 7.578 -2.753 5.180 1.00 0.00 O ATOM 162 CB TYR A 13 5.692 -0.322 4.633 1.00 0.00 C ATOM 163 CG TYR A 13 4.318 -0.710 5.156 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.561 0.201 5.880 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.797 -1.984 4.959 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.329 -0.142 6.394 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.563 -2.336 5.462 1.00 0.00 C ATOM 168 CZ TYR A 13 1.830 -1.410 6.182 1.00 0.00 C ATOM 169 OH TYR A 13 0.610 -1.756 6.710 1.00 0.00 O ATOM 0 H TYR A 13 8.260 -0.154 4.246 1.00 0.00 H new ATOM 0 HA TYR A 13 6.498 -0.002 6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.680 0.726 4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.914 -0.905 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.945 1.197 6.044 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.370 -2.711 4.402 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.757 0.579 6.960 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.171 -3.328 5.295 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.104 -1.332 6.189 1.00 0.00 H new ATOM 179 N SER A 14 6.466 -2.412 7.085 1.00 0.00 N ATOM 180 CA SER A 14 6.554 -3.767 7.532 1.00 0.00 C ATOM 181 C SER A 14 5.191 -4.195 8.052 1.00 0.00 C ATOM 182 O SER A 14 4.806 -3.874 9.192 1.00 0.00 O ATOM 183 CB SER A 14 7.619 -3.839 8.619 1.00 0.00 C ATOM 184 OG SER A 14 8.899 -3.371 8.083 1.00 0.00 O ATOM 0 H SER A 14 5.970 -1.797 7.730 1.00 0.00 H new ATOM 0 HA SER A 14 6.836 -4.441 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.325 -3.227 9.472 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.717 -4.863 8.980 1.00 0.00 H new ATOM 0 HG SER A 14 9.583 -3.416 8.783 1.00 0.00 H new ATOM 189 N GLY A 15 4.433 -4.833 7.203 1.00 0.00 N ATOM 190 CA GLY A 15 3.125 -5.261 7.572 1.00 0.00 C ATOM 191 C GLY A 15 2.405 -5.922 6.428 1.00 0.00 C ATOM 192 O GLY A 15 3.053 -6.550 5.570 1.00 0.00 O ATOM 0 H GLY A 15 4.706 -5.066 6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.194 -5.957 8.408 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.547 -4.404 7.918 1.00 0.00 H new ATOM 196 N PRO A 16 1.080 -5.804 6.372 1.00 0.00 N ATOM 197 CA PRO A 16 0.265 -6.430 5.340 1.00 0.00 C ATOM 198 C PRO A 16 0.420 -5.746 3.985 1.00 0.00 C ATOM 199 O PRO A 16 -0.060 -4.634 3.777 1.00 0.00 O ATOM 200 CB PRO A 16 -1.175 -6.266 5.857 1.00 0.00 C ATOM 201 CG PRO A 16 -1.048 -5.756 7.255 1.00 0.00 C ATOM 202 CD PRO A 16 0.252 -5.033 7.307 1.00 0.00 C ATOM 0 HA PRO A 16 0.554 -7.468 5.175 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.737 -5.569 5.236 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.710 -7.216 5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.875 -5.092 7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.069 -6.575 7.973 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.151 -3.993 6.997 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.673 -5.027 8.312 1.00 0.00 H new ATOM 210 N THR A 17 1.093 -6.412 3.076 1.00 0.00 N ATOM 211 CA THR A 17 1.326 -5.879 1.753 1.00 0.00 C ATOM 212 C THR A 17 0.178 -6.215 0.814 1.00 0.00 C ATOM 213 O THR A 17 0.057 -5.650 -0.280 1.00 0.00 O ATOM 214 CB THR A 17 2.645 -6.425 1.173 1.00 0.00 C ATOM 215 OG1 THR A 17 2.625 -7.869 1.207 1.00 0.00 O ATOM 216 CG2 THR A 17 3.832 -5.919 1.978 1.00 0.00 C ATOM 0 H THR A 17 1.494 -7.337 3.232 1.00 0.00 H new ATOM 0 HA THR A 17 1.395 -4.795 1.843 1.00 0.00 H new ATOM 0 HB THR A 17 2.744 -6.079 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.463 -8.217 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.755 -6.315 1.554 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.856 -4.830 1.946 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.737 -6.249 3.012 1.00 0.00 H new ATOM 224 N VAL A 18 -0.658 -7.135 1.237 1.00 0.00 N ATOM 225 CA VAL A 18 -1.770 -7.571 0.437 1.00 0.00 C ATOM 226 C VAL A 18 -2.935 -6.610 0.632 1.00 0.00 C ATOM 227 O VAL A 18 -3.466 -6.469 1.748 1.00 0.00 O ATOM 228 CB VAL A 18 -2.200 -9.021 0.791 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.318 -9.489 -0.118 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.016 -9.972 0.697 1.00 0.00 C ATOM 0 H VAL A 18 -0.584 -7.598 2.143 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.462 -7.572 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.566 -9.021 1.818 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.602 -10.507 0.149 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.179 -8.830 -0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.978 -9.467 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.340 -10.982 0.949 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.620 -9.961 -0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.239 -9.656 1.393 1.00 0.00 H new ATOM 240 N CYS A 19 -3.312 -5.948 -0.430 1.00 0.00 N ATOM 241 CA CYS A 19 -4.371 -4.975 -0.383 1.00 0.00 C ATOM 242 C CYS A 19 -5.724 -5.635 -0.552 1.00 0.00 C ATOM 243 O CYS A 19 -5.827 -6.733 -1.132 1.00 0.00 O ATOM 244 CB CYS A 19 -4.160 -3.919 -1.451 1.00 0.00 C ATOM 245 SG CYS A 19 -2.554 -3.075 -1.333 1.00 0.00 S ATOM 0 H CYS A 19 -2.893 -6.068 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.350 -4.496 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.245 -4.385 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.956 -3.178 -1.380 1.00 0.00 H new ATOM 250 N ALA A 20 -6.742 -4.985 0.004 1.00 0.00 N ATOM 251 CA ALA A 20 -8.126 -5.428 -0.035 1.00 0.00 C ATOM 252 C ALA A 20 -8.582 -5.727 -1.440 1.00 0.00 C ATOM 253 O ALA A 20 -8.106 -5.106 -2.406 1.00 0.00 O ATOM 254 CB ALA A 20 -9.021 -4.367 0.577 1.00 0.00 C ATOM 0 H ALA A 20 -6.619 -4.108 0.510 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.194 -6.351 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.057 -4.703 0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.726 -4.195 1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.923 -3.439 0.013 1.00 0.00 H new ATOM 260 N SER A 21 -9.487 -6.669 -1.547 1.00 0.00 N ATOM 261 CA SER A 21 -10.051 -7.082 -2.799 1.00 0.00 C ATOM 262 C SER A 21 -10.637 -5.873 -3.549 1.00 0.00 C ATOM 263 O SER A 21 -11.594 -5.228 -3.082 1.00 0.00 O ATOM 264 CB SER A 21 -11.122 -8.124 -2.503 1.00 0.00 C ATOM 265 OG SER A 21 -10.574 -9.182 -1.715 1.00 0.00 O ATOM 0 H SER A 21 -9.857 -7.179 -0.745 1.00 0.00 H new ATOM 0 HA SER A 21 -9.285 -7.514 -3.443 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.955 -7.660 -1.974 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.519 -8.523 -3.436 1.00 0.00 H new ATOM 0 HG SER A 21 -11.271 -9.846 -1.529 1.00 0.00 H new ATOM 271 N GLY A 22 -10.013 -5.530 -4.653 1.00 0.00 N ATOM 272 CA GLY A 22 -10.460 -4.419 -5.443 1.00 0.00 C ATOM 273 C GLY A 22 -9.498 -3.243 -5.385 1.00 0.00 C ATOM 274 O GLY A 22 -9.729 -2.215 -6.027 1.00 0.00 O ATOM 0 H GLY A 22 -9.192 -6.010 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.579 -4.737 -6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.442 -4.100 -5.093 1.00 0.00 H new ATOM 278 N THR A 23 -8.423 -3.375 -4.623 1.00 0.00 N ATOM 279 CA THR A 23 -7.432 -2.311 -4.505 1.00 0.00 C ATOM 280 C THR A 23 -6.044 -2.884 -4.755 1.00 0.00 C ATOM 281 O THR A 23 -5.773 -4.020 -4.375 1.00 0.00 O ATOM 282 CB THR A 23 -7.494 -1.625 -3.101 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.236 -2.570 -2.059 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.866 -1.025 -2.869 1.00 0.00 C ATOM 0 H THR A 23 -8.212 -4.209 -4.075 1.00 0.00 H new ATOM 0 HA THR A 23 -7.653 -1.548 -5.251 1.00 0.00 H new ATOM 0 HB THR A 23 -6.733 -0.844 -3.083 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.711 -3.406 -2.250 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.895 -0.551 -1.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.072 -0.281 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.619 -1.811 -2.914 1.00 0.00 H new ATOM 292 N THR A 24 -5.178 -2.130 -5.387 1.00 0.00 N ATOM 293 CA THR A 24 -3.854 -2.621 -5.705 1.00 0.00 C ATOM 294 C THR A 24 -2.773 -1.764 -5.079 1.00 0.00 C ATOM 295 O THR A 24 -2.956 -0.560 -4.886 1.00 0.00 O ATOM 296 CB THR A 24 -3.637 -2.729 -7.230 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.083 -1.523 -7.891 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.364 -3.933 -7.804 1.00 0.00 C ATOM 0 H THR A 24 -5.363 -1.175 -5.692 1.00 0.00 H new ATOM 0 HA THR A 24 -3.781 -3.622 -5.280 1.00 0.00 H new ATOM 0 HB THR A 24 -2.569 -2.857 -7.406 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.937 -1.606 -8.857 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.193 -3.983 -8.879 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.989 -4.842 -7.334 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.433 -3.839 -7.611 1.00 0.00 H new ATOM 306 N CYS A 25 -1.671 -2.387 -4.747 1.00 0.00 N ATOM 307 CA CYS A 25 -0.536 -1.703 -4.182 1.00 0.00 C ATOM 308 C CYS A 25 0.151 -0.926 -5.278 1.00 0.00 C ATOM 309 O CYS A 25 0.565 -1.503 -6.284 1.00 0.00 O ATOM 310 CB CYS A 25 0.440 -2.718 -3.571 1.00 0.00 C ATOM 311 SG CYS A 25 1.946 -1.978 -2.845 1.00 0.00 S ATOM 0 H CYS A 25 -1.535 -3.391 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.867 -1.025 -3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.080 -3.284 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.735 -3.429 -4.343 1.00 0.00 H new ATOM 316 N GLN A 26 0.215 0.370 -5.140 1.00 0.00 N ATOM 317 CA GLN A 26 0.853 1.183 -6.133 1.00 0.00 C ATOM 318 C GLN A 26 1.977 1.987 -5.519 1.00 0.00 C ATOM 319 O GLN A 26 1.796 2.677 -4.494 1.00 0.00 O ATOM 320 CB GLN A 26 -0.171 2.076 -6.829 1.00 0.00 C ATOM 321 CG GLN A 26 -1.266 1.275 -7.528 1.00 0.00 C ATOM 322 CD GLN A 26 -2.292 2.128 -8.217 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.002 3.218 -8.684 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.505 1.641 -8.281 1.00 0.00 N ATOM 0 H GLN A 26 -0.168 0.885 -4.347 1.00 0.00 H new ATOM 0 HA GLN A 26 1.293 0.535 -6.891 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.625 2.743 -6.096 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.337 2.705 -7.560 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.807 0.611 -8.261 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.766 0.643 -6.794 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.709 0.726 -7.879 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.246 2.176 -8.733 1.00 0.00 H new ATOM 333 N VAL A 27 3.141 1.871 -6.115 1.00 0.00 N ATOM 334 CA VAL A 27 4.319 2.558 -5.658 1.00 0.00 C ATOM 335 C VAL A 27 4.271 3.998 -6.136 1.00 0.00 C ATOM 336 O VAL A 27 4.474 4.285 -7.318 1.00 0.00 O ATOM 337 CB VAL A 27 5.616 1.866 -6.170 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.867 2.595 -5.685 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.651 0.408 -5.732 1.00 0.00 C ATOM 0 H VAL A 27 3.295 1.290 -6.939 1.00 0.00 H new ATOM 0 HA VAL A 27 4.339 2.528 -4.569 1.00 0.00 H new ATOM 0 HB VAL A 27 5.605 1.907 -7.259 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.754 2.085 -6.061 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.855 3.621 -6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.886 2.600 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.564 -0.060 -6.099 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.627 0.354 -4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.786 -0.115 -6.140 1.00 0.00 H new ATOM 349 N LEU A 28 3.946 4.884 -5.235 1.00 0.00 N ATOM 350 CA LEU A 28 3.849 6.288 -5.552 1.00 0.00 C ATOM 351 C LEU A 28 5.216 6.928 -5.408 1.00 0.00 C ATOM 352 O LEU A 28 5.702 7.608 -6.314 1.00 0.00 O ATOM 353 CB LEU A 28 2.836 6.970 -4.618 1.00 0.00 C ATOM 354 CG LEU A 28 1.413 6.386 -4.622 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.523 7.124 -3.642 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.811 6.434 -6.011 1.00 0.00 C ATOM 0 H LEU A 28 3.741 4.657 -4.262 1.00 0.00 H new ATOM 0 HA LEU A 28 3.504 6.408 -6.579 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.223 6.924 -3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.775 8.024 -4.889 1.00 0.00 H new ATOM 0 HG LEU A 28 1.482 5.344 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.478 6.693 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.936 7.034 -2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.470 8.177 -3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.195 6.015 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.765 7.468 -6.352 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.429 5.853 -6.696 1.00 0.00 H new ATOM 368 N ASN A 29 5.845 6.650 -4.293 1.00 0.00 N ATOM 369 CA ASN A 29 7.144 7.195 -3.945 1.00 0.00 C ATOM 370 C ASN A 29 8.011 6.008 -3.549 1.00 0.00 C ATOM 371 O ASN A 29 7.470 4.907 -3.417 1.00 0.00 O ATOM 372 CB ASN A 29 7.005 8.171 -2.752 1.00 0.00 C ATOM 373 CG ASN A 29 6.052 9.337 -3.004 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.896 9.815 -4.129 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.420 9.804 -1.967 1.00 0.00 N ATOM 0 H ASN A 29 5.464 6.025 -3.583 1.00 0.00 H new ATOM 0 HA ASN A 29 7.581 7.747 -4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.658 7.615 -1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.990 8.568 -2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.775 10.587 -2.073 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.570 9.387 -1.048 1.00 0.00 H new ATOM 382 N PRO A 30 9.350 6.170 -3.334 1.00 0.00 N ATOM 383 CA PRO A 30 10.223 5.031 -2.993 1.00 0.00 C ATOM 384 C PRO A 30 9.768 4.310 -1.721 1.00 0.00 C ATOM 385 O PRO A 30 9.688 3.070 -1.674 1.00 0.00 O ATOM 386 CB PRO A 30 11.599 5.677 -2.767 1.00 0.00 C ATOM 387 CG PRO A 30 11.548 6.952 -3.523 1.00 0.00 C ATOM 388 CD PRO A 30 10.127 7.429 -3.433 1.00 0.00 C ATOM 0 HA PRO A 30 10.216 4.273 -3.777 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.784 5.853 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.402 5.035 -3.129 1.00 0.00 H new ATOM 0 HG2 PRO A 30 12.234 7.685 -3.098 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.845 6.802 -4.561 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.971 8.067 -2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.841 8.010 -4.310 1.00 0.00 H new ATOM 396 N TYR A 31 9.419 5.070 -0.712 1.00 0.00 N ATOM 397 CA TYR A 31 9.011 4.471 0.531 1.00 0.00 C ATOM 398 C TYR A 31 7.484 4.434 0.625 1.00 0.00 C ATOM 399 O TYR A 31 6.910 3.562 1.278 1.00 0.00 O ATOM 400 CB TYR A 31 9.585 5.282 1.713 1.00 0.00 C ATOM 401 CG TYR A 31 11.098 5.516 1.664 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.632 6.639 1.037 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.984 4.625 2.252 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.991 6.859 0.999 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.347 4.838 2.217 1.00 0.00 C ATOM 406 CZ TYR A 31 13.845 5.955 1.591 1.00 0.00 C ATOM 407 OH TYR A 31 15.212 6.172 1.548 1.00 0.00 O ATOM 0 H TYR A 31 9.409 6.090 -0.727 1.00 0.00 H new ATOM 0 HA TYR A 31 9.392 3.451 0.572 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.084 6.249 1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.343 4.764 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.967 7.351 0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.599 3.746 2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.385 7.736 0.507 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.019 4.130 2.679 1.00 0.00 H new ATOM 0 HH TYR A 31 15.674 5.443 2.012 1.00 0.00 H new ATOM 417 N TYR A 32 6.825 5.344 -0.069 1.00 0.00 N ATOM 418 CA TYR A 32 5.384 5.404 -0.008 1.00 0.00 C ATOM 419 C TYR A 32 4.738 4.600 -1.126 1.00 0.00 C ATOM 420 O TYR A 32 4.856 4.930 -2.307 1.00 0.00 O ATOM 421 CB TYR A 32 4.889 6.842 -0.029 1.00 0.00 C ATOM 422 CG TYR A 32 3.456 6.992 0.409 1.00 0.00 C ATOM 423 CD1 TYR A 32 3.110 6.729 1.719 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.457 7.425 -0.459 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.833 6.891 2.170 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.157 7.581 -0.009 1.00 0.00 C ATOM 427 CZ TYR A 32 0.860 7.315 1.312 1.00 0.00 C ATOM 428 OH TYR A 32 -0.408 7.502 1.783 1.00 0.00 O ATOM 0 H TYR A 32 7.261 6.041 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 32 5.087 4.954 0.939 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.524 7.446 0.620 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.995 7.240 -1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.870 6.386 2.405 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.698 7.640 -1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.593 6.684 3.202 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.382 7.908 -0.686 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.924 8.024 1.134 1.00 0.00 H new ATOM 438 N SER A 33 4.057 3.582 -0.766 1.00 0.00 N ATOM 439 CA SER A 33 3.326 2.783 -1.699 1.00 0.00 C ATOM 440 C SER A 33 1.975 2.524 -1.061 1.00 0.00 C ATOM 441 O SER A 33 1.925 2.101 0.080 1.00 0.00 O ATOM 442 CB SER A 33 4.105 1.488 -1.964 1.00 0.00 C ATOM 443 OG SER A 33 5.454 1.799 -2.343 1.00 0.00 O ATOM 0 H SER A 33 3.983 3.265 0.201 1.00 0.00 H new ATOM 0 HA SER A 33 3.189 3.271 -2.664 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.104 0.863 -1.071 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.619 0.916 -2.754 1.00 0.00 H new ATOM 0 HG SER A 33 5.947 0.968 -2.509 1.00 0.00 H new ATOM 449 N GLN A 34 0.904 2.800 -1.756 1.00 0.00 N ATOM 450 CA GLN A 34 -0.420 2.739 -1.156 1.00 0.00 C ATOM 451 C GLN A 34 -1.396 1.914 -2.002 1.00 0.00 C ATOM 452 O GLN A 34 -1.249 1.839 -3.220 1.00 0.00 O ATOM 453 CB GLN A 34 -0.930 4.178 -0.910 1.00 0.00 C ATOM 454 CG GLN A 34 -2.365 4.279 -0.435 1.00 0.00 C ATOM 455 CD GLN A 34 -2.796 5.694 -0.151 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.263 6.393 -1.029 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.692 6.109 1.083 1.00 0.00 N ATOM 0 H GLN A 34 0.913 3.070 -2.739 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.353 2.223 -0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.285 4.654 -0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.829 4.746 -1.835 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.023 3.850 -1.191 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.485 3.681 0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.295 5.496 1.795 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.008 7.046 1.334 1.00 0.00 H new ATOM 466 N CYS A 35 -2.342 1.256 -1.336 1.00 0.00 N ATOM 467 CA CYS A 35 -3.369 0.484 -1.996 1.00 0.00 C ATOM 468 C CYS A 35 -4.418 1.413 -2.571 1.00 0.00 C ATOM 469 O CYS A 35 -5.152 2.086 -1.819 1.00 0.00 O ATOM 470 CB CYS A 35 -4.050 -0.463 -1.013 1.00 0.00 C ATOM 471 SG CYS A 35 -2.919 -1.530 -0.069 1.00 0.00 S ATOM 0 H CYS A 35 -2.410 1.249 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.898 -0.096 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.640 0.127 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.748 -1.094 -1.563 1.00 0.00 H new ATOM 476 N LEU A 36 -4.483 1.458 -3.863 1.00 0.00 N ATOM 477 CA LEU A 36 -5.421 2.261 -4.579 1.00 0.00 C ATOM 478 C LEU A 36 -6.374 1.345 -5.310 1.00 0.00 C ATOM 479 O LEU A 36 -7.590 1.437 -5.072 1.00 0.00 O ATOM 480 CB LEU A 36 -4.712 3.217 -5.548 1.00 0.00 C ATOM 481 CG LEU A 36 -3.774 4.257 -4.908 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.095 5.096 -5.977 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.539 5.157 -3.941 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.903 0.447 -6.040 1.00 0.00 O ATOM 0 H LEU A 36 -3.864 0.919 -4.469 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.978 2.884 -3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.134 2.622 -6.255 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.471 3.747 -6.123 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.009 3.719 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.437 5.825 -5.504 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.510 4.449 -6.630 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.851 5.617 -6.565 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.855 5.883 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.329 5.681 -4.479 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.980 4.550 -3.151 1.00 0.00 H new