USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 87 ASN : amide:sc= 1.77 K(o=2.3,f=-3.4!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.547 K(o=2.3,f=-3.4!) USER MOD Single : A 83 LYS NZ :NH3+ 166:sc= 1.2 (180deg=1.18) USER MOD Single : A 84 GLN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot 154:sc= 1.25 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 156:sc= 1.19 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.369 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 158:sc= 1.25 (180deg=0.593) USER MOD Single : A 110 LYS NZ :NH3+ -123:sc= 0.547 (180deg=0) USER MOD Single : A 118 SER OG : rot 73:sc= 0.0257 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.325 7.920 1.589 1.00 1.00 N ATOM 58 CA VAL A 82 5.138 8.655 2.577 1.00 1.00 C ATOM 59 C VAL A 82 4.897 8.108 3.983 1.00 1.00 C ATOM 60 O VAL A 82 3.749 7.905 4.381 1.00 1.00 O ATOM 61 CB VAL A 82 4.777 10.158 2.555 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.507 10.983 3.627 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.114 10.784 1.196 1.00 1.00 C ATOM 0 HA VAL A 82 6.188 8.526 2.314 1.00 1.00 H new ATOM 0 HB VAL A 82 3.706 10.190 2.756 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.204 12.027 3.551 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.252 10.602 4.616 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.584 10.905 3.475 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.850 11.842 1.207 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.181 10.678 1.001 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.550 10.278 0.412 1.00 1.00 H new ATOM 73 N LYS A 83 5.973 7.953 4.757 1.00 1.00 N ATOM 74 CA LYS A 83 5.951 7.668 6.194 1.00 1.00 C ATOM 75 C LYS A 83 6.341 8.937 6.950 1.00 1.00 C ATOM 76 O LYS A 83 7.424 9.489 6.743 1.00 1.00 O ATOM 77 CB LYS A 83 6.945 6.554 6.562 1.00 1.00 C ATOM 78 CG LYS A 83 6.411 5.145 6.289 1.00 1.00 C ATOM 79 CD LYS A 83 7.427 4.091 6.765 1.00 1.00 C ATOM 80 CE LYS A 83 6.805 2.692 6.773 1.00 1.00 C ATOM 81 NZ LYS A 83 7.814 1.652 7.119 1.00 1.00 N ATOM 0 H LYS A 83 6.920 8.025 4.386 1.00 1.00 H new ATOM 0 HA LYS A 83 4.948 7.339 6.464 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.867 6.700 5.999 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.199 6.639 7.618 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.460 5.002 6.803 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.219 5.021 5.223 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.299 4.101 6.112 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.776 4.343 7.766 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.986 2.660 7.492 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.378 2.476 5.794 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.329 0.761 7.348 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.450 1.502 6.310 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.368 1.966 7.941 1.00 1.00 H new ATOM 95 N GLN A 84 5.438 9.402 7.800 1.00 1.00 N ATOM 96 CA GLN A 84 5.701 10.441 8.787 1.00 1.00 C ATOM 97 C GLN A 84 6.256 9.738 10.034 1.00 1.00 C ATOM 98 O GLN A 84 5.872 8.611 10.332 1.00 1.00 O ATOM 99 CB GLN A 84 4.386 11.189 9.072 1.00 1.00 C ATOM 100 CG GLN A 84 4.549 12.381 10.026 1.00 1.00 C ATOM 101 CD GLN A 84 3.216 13.086 10.277 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.519 12.823 11.249 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.795 14.004 9.431 1.00 1.00 N ATOM 0 H GLN A 84 4.478 9.059 7.824 1.00 1.00 H new ATOM 0 HA GLN A 84 6.426 11.179 8.443 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.968 11.543 8.130 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.666 10.490 9.497 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.963 12.036 10.973 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.263 13.090 9.606 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.358 14.241 8.614 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.906 14.478 9.593 1.00 1.00 H new ATOM 112 N TYR A 85 7.158 10.388 10.759 1.00 1.00 N ATOM 113 CA TYR A 85 7.715 9.909 12.029 1.00 1.00 C ATOM 114 C TYR A 85 7.745 11.069 13.029 1.00 1.00 C ATOM 115 O TYR A 85 7.921 12.222 12.629 1.00 1.00 O ATOM 116 CB TYR A 85 9.143 9.369 11.839 1.00 1.00 C ATOM 117 CG TYR A 85 9.337 8.158 10.939 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.394 8.310 9.539 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.593 6.897 11.513 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.703 7.206 8.722 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.918 5.792 10.701 1.00 1.00 C ATOM 122 CZ TYR A 85 9.982 5.946 9.298 1.00 1.00 C ATOM 123 OH TYR A 85 10.336 4.908 8.498 1.00 1.00 O ATOM 0 H TYR A 85 7.537 11.291 10.475 1.00 1.00 H new ATOM 0 HA TYR A 85 7.087 9.099 12.401 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.756 10.179 11.445 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.539 9.120 12.823 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.200 9.274 9.093 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.540 6.776 12.585 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.727 7.323 7.649 1.00 1.00 H new ATOM 0 HE2 TYR A 85 10.118 4.830 11.150 1.00 1.00 H new ATOM 0 HH TYR A 85 10.879 4.272 9.009 1.00 1.00 H new ATOM 133 N LYS A 86 7.651 10.764 14.327 1.00 1.00 N ATOM 134 CA LYS A 86 7.722 11.732 15.436 1.00 1.00 C ATOM 135 C LYS A 86 8.690 11.227 16.505 1.00 1.00 C ATOM 136 O LYS A 86 8.729 10.027 16.761 1.00 1.00 O ATOM 137 CB LYS A 86 6.300 11.943 15.996 1.00 1.00 C ATOM 138 CG LYS A 86 6.222 12.963 17.146 1.00 1.00 C ATOM 139 CD LYS A 86 4.764 13.220 17.561 1.00 1.00 C ATOM 140 CE LYS A 86 4.705 14.247 18.703 1.00 1.00 C ATOM 141 NZ LYS A 86 3.298 14.520 19.123 1.00 1.00 N ATOM 0 H LYS A 86 7.519 9.805 14.650 1.00 1.00 H new ATOM 0 HA LYS A 86 8.102 12.692 15.086 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.648 12.273 15.187 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.914 10.986 16.347 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.787 12.594 18.002 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.686 13.900 16.837 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.195 13.584 16.706 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.300 12.286 17.879 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.275 13.877 19.556 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.177 15.176 18.383 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.295 15.217 19.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.761 14.896 18.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.856 13.638 19.452 1.00 1.00 H new ATOM 155 N ASN A 87 9.426 12.130 17.154 1.00 1.00 N ATOM 156 CA ASN A 87 10.427 11.795 18.177 1.00 1.00 C ATOM 157 C ASN A 87 10.096 12.425 19.547 1.00 1.00 C ATOM 158 O ASN A 87 10.507 13.558 19.815 1.00 1.00 O ATOM 159 CB ASN A 87 11.829 12.172 17.667 1.00 1.00 C ATOM 160 CG ASN A 87 12.941 11.657 18.565 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.731 11.156 19.663 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.170 11.734 18.121 1.00 1.00 N ATOM 0 H ASN A 87 9.345 13.132 16.983 1.00 1.00 H new ATOM 0 HA ASN A 87 10.408 10.719 18.348 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.965 11.772 16.662 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.903 13.257 17.591 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.940 11.379 18.688 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.357 12.149 17.208 1.00 1.00 H new ATOM 169 N PRO A 88 9.385 11.708 20.442 1.00 1.00 N ATOM 170 CA PRO A 88 9.081 12.142 21.814 1.00 1.00 C ATOM 171 C PRO A 88 10.248 12.723 22.643 1.00 1.00 C ATOM 172 O PRO A 88 10.012 13.519 23.551 1.00 1.00 O ATOM 173 CB PRO A 88 8.495 10.904 22.499 1.00 1.00 C ATOM 174 CG PRO A 88 7.815 10.155 21.357 1.00 1.00 C ATOM 175 CD PRO A 88 8.731 10.430 20.168 1.00 1.00 C ATOM 0 HA PRO A 88 8.403 12.993 21.754 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.271 10.300 22.969 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.785 11.176 23.280 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.735 9.088 21.566 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.804 10.522 21.180 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.466 9.634 20.051 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.161 10.476 19.240 1.00 1.00 H new ATOM 183 N HIS A 89 11.506 12.361 22.335 1.00 1.00 N ATOM 184 CA HIS A 89 12.700 12.868 23.039 1.00 1.00 C ATOM 185 C HIS A 89 12.956 14.371 22.817 1.00 1.00 C ATOM 186 O HIS A 89 13.541 15.023 23.682 1.00 1.00 O ATOM 187 CB HIS A 89 13.939 12.045 22.641 1.00 1.00 C ATOM 188 CG HIS A 89 13.758 10.567 22.879 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.399 9.628 21.927 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.871 9.925 24.080 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.290 8.432 22.542 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.577 8.591 23.852 1.00 1.00 N ATOM 0 H HIS A 89 11.725 11.704 21.586 1.00 1.00 H new ATOM 0 HA HIS A 89 12.504 12.750 24.105 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.159 12.215 21.587 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.801 12.397 23.208 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.244 9.809 20.935 1.00 1.00 H new ATOM 0 HD2 HIS A 89 14.138 10.372 25.026 1.00 1.00 H new ATOM 0 HE1 HIS A 89 13.018 7.502 22.066 1.00 1.00 H new ATOM 201 N THR A 90 12.509 14.922 21.682 1.00 1.00 N ATOM 202 CA THR A 90 12.735 16.326 21.276 1.00 1.00 C ATOM 203 C THR A 90 11.462 17.066 20.840 1.00 1.00 C ATOM 204 O THR A 90 11.452 18.299 20.793 1.00 1.00 O ATOM 205 CB THR A 90 13.743 16.392 20.117 1.00 1.00 C ATOM 206 OG1 THR A 90 13.202 15.769 18.980 1.00 1.00 O ATOM 207 CG2 THR A 90 15.050 15.667 20.432 1.00 1.00 C ATOM 0 H THR A 90 11.965 14.395 20.999 1.00 1.00 H new ATOM 0 HA THR A 90 13.116 16.822 22.168 1.00 1.00 H new ATOM 0 HB THR A 90 13.947 17.450 19.951 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.628 16.131 18.175 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.724 15.746 19.579 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.516 16.121 21.306 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.843 14.616 20.635 1.00 1.00 H new ATOM 215 N GLY A 91 10.387 16.335 20.522 1.00 1.00 N ATOM 216 CA GLY A 91 9.143 16.870 19.955 1.00 1.00 C ATOM 217 C GLY A 91 9.155 16.982 18.419 1.00 1.00 C ATOM 218 O GLY A 91 8.176 17.444 17.830 1.00 1.00 O ATOM 0 H GLY A 91 10.358 15.324 20.656 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.313 16.231 20.256 1.00 1.00 H new ATOM 0 HA3 GLY A 91 8.956 17.856 20.380 1.00 1.00 H new ATOM 222 N GLU A 92 10.251 16.585 17.760 1.00 1.00 N ATOM 223 CA GLU A 92 10.400 16.626 16.300 1.00 1.00 C ATOM 224 C GLU A 92 9.428 15.738 15.520 1.00 1.00 C ATOM 225 O GLU A 92 9.017 14.673 15.982 1.00 1.00 O ATOM 226 CB GLU A 92 11.820 16.190 15.912 1.00 1.00 C ATOM 227 CG GLU A 92 12.708 17.404 15.716 1.00 1.00 C ATOM 228 CD GLU A 92 14.203 17.033 15.787 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.670 16.614 16.876 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.917 17.188 14.765 1.00 1.00 O ATOM 0 H GLU A 92 11.075 16.219 18.236 1.00 1.00 H new ATOM 0 HA GLU A 92 10.182 17.660 16.031 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.236 15.548 16.689 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.789 15.601 14.995 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.492 17.861 14.750 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.481 18.148 16.479 1.00 1.00 H new ATOM 237 N VAL A 93 9.180 16.135 14.270 1.00 1.00 N ATOM 238 CA VAL A 93 8.445 15.392 13.240 1.00 1.00 C ATOM 239 C VAL A 93 9.186 15.499 11.903 1.00 1.00 C ATOM 240 O VAL A 93 9.710 16.562 11.562 1.00 1.00 O ATOM 241 CB VAL A 93 7.037 15.983 13.085 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.161 15.178 12.116 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.308 16.086 14.427 1.00 1.00 C ATOM 0 H VAL A 93 9.506 17.039 13.927 1.00 1.00 H new ATOM 0 HA VAL A 93 8.372 14.345 13.536 1.00 1.00 H new ATOM 0 HB VAL A 93 7.191 16.981 12.675 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.177 15.641 12.045 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.627 15.163 11.131 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.056 14.157 12.483 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.316 16.509 14.271 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.214 15.093 14.867 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.875 16.729 15.100 1.00 1.00 H new ATOM 253 N ILE A 94 9.198 14.411 11.134 1.00 1.00 N ATOM 254 CA ILE A 94 9.784 14.303 9.793 1.00 1.00 C ATOM 255 C ILE A 94 8.895 13.452 8.882 1.00 1.00 C ATOM 256 O ILE A 94 8.053 12.687 9.342 1.00 1.00 O ATOM 257 CB ILE A 94 11.219 13.715 9.838 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.246 12.308 10.481 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.181 14.700 10.516 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.619 11.634 10.518 1.00 1.00 C ATOM 0 H ILE A 94 8.778 13.534 11.443 1.00 1.00 H new ATOM 0 HA ILE A 94 9.848 15.312 9.385 1.00 1.00 H new ATOM 0 HB ILE A 94 11.566 13.577 8.814 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.869 12.385 11.501 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.557 11.663 9.935 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.183 14.272 10.539 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.199 15.635 9.956 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.845 14.893 11.535 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.531 10.654 10.987 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.994 11.517 9.501 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.311 12.250 11.092 1.00 1.00 H new ATOM 272 N GLU A 95 9.135 13.548 7.579 1.00 1.00 N ATOM 273 CA GLU A 95 8.468 12.781 6.518 1.00 1.00 C ATOM 274 C GLU A 95 9.459 12.350 5.423 1.00 1.00 C ATOM 275 O GLU A 95 10.308 13.132 4.991 1.00 1.00 O ATOM 276 CB GLU A 95 7.345 13.626 5.890 1.00 1.00 C ATOM 277 CG GLU A 95 6.107 13.698 6.794 1.00 1.00 C ATOM 278 CD GLU A 95 4.999 14.640 6.287 1.00 1.00 C ATOM 279 OE1 GLU A 95 5.049 15.139 5.136 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.049 14.875 7.072 1.00 1.00 O ATOM 0 H GLU A 95 9.833 14.193 7.209 1.00 1.00 H new ATOM 0 HA GLU A 95 8.049 11.882 6.970 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.713 14.634 5.698 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.066 13.200 4.926 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.693 12.696 6.902 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.417 14.023 7.787 1.00 1.00 H new ATOM 287 N THR A 96 9.335 11.100 4.967 1.00 1.00 N ATOM 288 CA THR A 96 10.141 10.501 3.885 1.00 1.00 C ATOM 289 C THR A 96 9.352 9.407 3.145 1.00 1.00 C ATOM 290 O THR A 96 8.411 8.838 3.692 1.00 1.00 O ATOM 291 CB THR A 96 11.476 9.966 4.445 1.00 1.00 C ATOM 292 OG1 THR A 96 12.135 9.184 3.473 1.00 1.00 O ATOM 293 CG2 THR A 96 11.330 9.074 5.681 1.00 1.00 C ATOM 0 H THR A 96 8.649 10.450 5.351 1.00 1.00 H new ATOM 0 HA THR A 96 10.371 11.276 3.154 1.00 1.00 H new ATOM 0 HB THR A 96 12.034 10.860 4.722 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.981 8.852 3.839 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.315 8.742 6.009 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.852 9.638 6.482 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.719 8.206 5.433 1.00 1.00 H new ATOM 301 N LYS A 97 9.739 9.075 1.906 1.00 1.00 N ATOM 302 CA LYS A 97 9.210 7.914 1.151 1.00 1.00 C ATOM 303 C LYS A 97 9.909 6.583 1.499 1.00 1.00 C ATOM 304 O LYS A 97 9.526 5.540 0.972 1.00 1.00 O ATOM 305 CB LYS A 97 9.287 8.207 -0.359 1.00 1.00 C ATOM 306 CG LYS A 97 8.324 9.340 -0.758 1.00 1.00 C ATOM 307 CD LYS A 97 8.267 9.586 -2.275 1.00 1.00 C ATOM 308 CE LYS A 97 9.603 10.107 -2.836 1.00 1.00 C ATOM 309 NZ LYS A 97 9.497 10.427 -4.288 1.00 1.00 N ATOM 0 H LYS A 97 10.437 9.607 1.387 1.00 1.00 H new ATOM 0 HA LYS A 97 8.170 7.780 1.448 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.307 8.482 -0.627 1.00 1.00 H new ATOM 0 HB3 LYS A 97 9.043 7.305 -0.920 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.323 9.100 -0.398 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.630 10.260 -0.259 1.00 1.00 H new ATOM 0 HD2 LYS A 97 8.001 8.658 -2.781 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.479 10.306 -2.494 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.907 10.998 -2.287 1.00 1.00 H new ATOM 0 HE3 LYS A 97 10.380 9.358 -2.683 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 10.414 10.775 -4.635 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 9.231 9.570 -4.814 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.772 11.159 -4.430 1.00 1.00 H new ATOM 323 N GLY A 98 10.924 6.612 2.372 1.00 1.00 N ATOM 324 CA GLY A 98 11.689 5.436 2.820 1.00 1.00 C ATOM 325 C GLY A 98 13.150 5.406 2.344 1.00 1.00 C ATOM 326 O GLY A 98 13.847 4.417 2.585 1.00 1.00 O ATOM 0 H GLY A 98 11.247 7.479 2.800 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.674 5.403 3.909 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.187 4.536 2.467 1.00 1.00 H new ATOM 330 N GLY A 99 13.616 6.459 1.660 1.00 1.00 N ATOM 331 CA GLY A 99 15.005 6.609 1.205 1.00 1.00 C ATOM 332 C GLY A 99 15.994 6.942 2.332 1.00 1.00 C ATOM 333 O GLY A 99 15.615 7.078 3.499 1.00 1.00 O ATOM 0 H GLY A 99 13.024 7.249 1.402 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.320 5.686 0.719 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.048 7.396 0.452 1.00 1.00 H new ATOM 337 N ASN A 100 17.277 7.081 1.980 1.00 1.00 N ATOM 338 CA ASN A 100 18.369 7.448 2.892 1.00 1.00 C ATOM 339 C ASN A 100 18.207 8.887 3.443 1.00 1.00 C ATOM 340 O ASN A 100 18.789 9.838 2.918 1.00 1.00 O ATOM 341 CB ASN A 100 19.711 7.226 2.164 1.00 1.00 C ATOM 342 CG ASN A 100 20.923 7.510 3.045 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.891 7.398 4.264 1.00 1.00 O ATOM 344 ND2 ASN A 100 22.035 7.892 2.454 1.00 1.00 N ATOM 0 H ASN A 100 17.595 6.937 1.022 1.00 1.00 H new ATOM 0 HA ASN A 100 18.343 6.808 3.774 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.760 6.196 1.810 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.751 7.868 1.284 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.865 8.093 3.011 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.067 7.987 1.439 1.00 1.00 H new ATOM 351 N HIS A 101 17.411 9.042 4.507 1.00 1.00 N ATOM 352 CA HIS A 101 17.069 10.324 5.148 1.00 1.00 C ATOM 353 C HIS A 101 17.791 10.441 6.500 1.00 1.00 C ATOM 354 O HIS A 101 17.289 9.954 7.512 1.00 1.00 O ATOM 355 CB HIS A 101 15.528 10.421 5.246 1.00 1.00 C ATOM 356 CG HIS A 101 15.033 11.789 5.653 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.767 12.225 6.940 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.792 12.837 4.809 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.423 13.531 6.885 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.418 13.918 5.591 1.00 1.00 N ATOM 0 H HIS A 101 16.967 8.247 4.967 1.00 1.00 H new ATOM 0 HA HIS A 101 17.411 11.174 4.558 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.094 10.159 4.281 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.171 9.685 5.967 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.877 12.825 3.732 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.191 14.159 7.733 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.179 14.848 5.248 1.00 1.00 H new ATOM 369 N LYS A 102 18.968 11.076 6.520 1.00 1.00 N ATOM 370 CA LYS A 102 19.937 11.131 7.648 1.00 1.00 C ATOM 371 C LYS A 102 19.313 11.320 9.039 1.00 1.00 C ATOM 372 O LYS A 102 19.658 10.582 9.955 1.00 1.00 O ATOM 373 CB LYS A 102 20.982 12.219 7.317 1.00 1.00 C ATOM 374 CG LYS A 102 22.104 12.409 8.353 1.00 1.00 C ATOM 375 CD LYS A 102 23.015 11.185 8.529 1.00 1.00 C ATOM 376 CE LYS A 102 24.181 11.546 9.464 1.00 1.00 C ATOM 377 NZ LYS A 102 25.158 10.430 9.600 1.00 1.00 N ATOM 0 H LYS A 102 19.300 11.599 5.709 1.00 1.00 H new ATOM 0 HA LYS A 102 20.409 10.152 7.731 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.437 11.978 6.357 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.462 13.169 7.194 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.715 13.262 8.058 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.656 12.655 9.316 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.447 10.352 8.943 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.398 10.860 7.561 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.692 12.429 9.081 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.789 11.806 10.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.927 10.717 10.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.678 9.594 9.990 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.553 10.198 8.666 1.00 1.00 H new ATOM 391 N THR A 103 18.342 12.220 9.180 1.00 1.00 N ATOM 392 CA THR A 103 17.639 12.481 10.453 1.00 1.00 C ATOM 393 C THR A 103 16.899 11.252 10.999 1.00 1.00 C ATOM 394 O THR A 103 16.964 10.972 12.192 1.00 1.00 O ATOM 395 CB THR A 103 16.661 13.659 10.274 1.00 1.00 C ATOM 396 OG1 THR A 103 17.336 14.738 9.661 1.00 1.00 O ATOM 397 CG2 THR A 103 16.055 14.167 11.579 1.00 1.00 C ATOM 0 H THR A 103 18.011 12.800 8.409 1.00 1.00 H new ATOM 0 HA THR A 103 18.400 12.734 11.192 1.00 1.00 H new ATOM 0 HB THR A 103 15.844 13.279 9.660 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.716 15.488 9.544 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.379 14.995 11.368 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.502 13.361 12.061 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.851 14.508 12.241 1.00 1.00 H new ATOM 405 N LEU A 104 16.259 10.460 10.124 1.00 1.00 N ATOM 406 CA LEU A 104 15.628 9.188 10.507 1.00 1.00 C ATOM 407 C LEU A 104 16.707 8.166 10.877 1.00 1.00 C ATOM 408 O LEU A 104 16.586 7.491 11.894 1.00 1.00 O ATOM 409 CB LEU A 104 14.758 8.673 9.333 1.00 1.00 C ATOM 410 CG LEU A 104 14.117 7.294 9.582 1.00 1.00 C ATOM 411 CD1 LEU A 104 13.115 7.300 10.729 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.407 6.792 8.330 1.00 1.00 C ATOM 0 H LEU A 104 16.165 10.683 9.133 1.00 1.00 H new ATOM 0 HA LEU A 104 14.988 9.339 11.376 1.00 1.00 H new ATOM 0 HB2 LEU A 104 13.969 9.398 9.135 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.374 8.619 8.435 1.00 1.00 H new ATOM 0 HG LEU A 104 14.940 6.631 9.849 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.699 6.300 10.854 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.616 7.602 11.649 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.312 8.002 10.507 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.962 5.817 8.530 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.625 7.497 8.048 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.126 6.703 7.515 1.00 1.00 H new ATOM 424 N LYS A 105 17.777 8.062 10.075 1.00 1.00 N ATOM 425 CA LYS A 105 18.895 7.143 10.333 1.00 1.00 C ATOM 426 C LYS A 105 19.520 7.378 11.702 1.00 1.00 C ATOM 427 O LYS A 105 19.751 6.429 12.444 1.00 1.00 O ATOM 428 CB LYS A 105 19.939 7.272 9.220 1.00 1.00 C ATOM 429 CG LYS A 105 20.789 5.998 9.096 1.00 1.00 C ATOM 430 CD LYS A 105 21.782 6.094 7.928 1.00 1.00 C ATOM 431 CE LYS A 105 22.590 4.792 7.814 1.00 1.00 C ATOM 432 NZ LYS A 105 23.556 4.834 6.679 1.00 1.00 N ATOM 0 H LYS A 105 17.891 8.615 9.226 1.00 1.00 H new ATOM 0 HA LYS A 105 18.504 6.125 10.337 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.439 7.471 8.272 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.587 8.125 9.424 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.334 5.831 10.025 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.137 5.137 8.950 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.245 6.280 6.998 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.456 6.937 8.081 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.131 4.618 8.744 1.00 1.00 H new ATOM 0 HE3 LYS A 105 21.908 3.952 7.679 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.081 3.937 6.637 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.039 4.975 5.788 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.223 5.619 6.820 1.00 1.00 H new ATOM 446 N GLU A 106 19.713 8.647 12.061 1.00 1.00 N ATOM 447 CA GLU A 106 20.152 9.029 13.400 1.00 1.00 C ATOM 448 C GLU A 106 19.197 8.522 14.478 1.00 1.00 C ATOM 449 O GLU A 106 19.635 7.892 15.430 1.00 1.00 O ATOM 450 CB GLU A 106 20.313 10.551 13.521 1.00 1.00 C ATOM 451 CG GLU A 106 21.686 11.003 13.033 1.00 1.00 C ATOM 452 CD GLU A 106 21.849 12.528 13.179 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.001 13.007 14.330 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.851 13.252 12.154 1.00 1.00 O ATOM 0 H GLU A 106 19.569 9.437 11.432 1.00 1.00 H new ATOM 0 HA GLU A 106 21.123 8.559 13.556 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.536 11.048 12.940 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.176 10.852 14.560 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.464 10.494 13.602 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.817 10.718 11.989 1.00 1.00 H new ATOM 461 N TRP A 107 17.892 8.731 14.315 1.00 1.00 N ATOM 462 CA TRP A 107 16.892 8.259 15.281 1.00 1.00 C ATOM 463 C TRP A 107 16.904 6.730 15.429 1.00 1.00 C ATOM 464 O TRP A 107 16.896 6.218 16.549 1.00 1.00 O ATOM 465 CB TRP A 107 15.496 8.785 14.906 1.00 1.00 C ATOM 466 CG TRP A 107 15.291 10.279 14.911 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.219 11.223 15.201 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.072 11.027 14.586 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.670 12.482 15.081 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.358 12.421 14.680 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.752 10.675 14.216 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.408 13.410 14.415 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.776 11.667 13.975 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.102 13.032 14.069 1.00 1.00 C ATOM 0 H TRP A 107 17.496 9.228 13.517 1.00 1.00 H new ATOM 0 HA TRP A 107 17.157 8.662 16.258 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.254 8.415 13.910 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.774 8.344 15.594 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.241 11.019 15.485 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.174 13.349 15.267 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.487 9.633 14.117 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.676 14.454 14.476 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.769 11.375 13.716 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.352 13.784 13.876 1.00 1.00 H new ATOM 485 N LYS A 108 16.990 5.987 14.314 1.00 1.00 N ATOM 486 CA LYS A 108 17.066 4.510 14.298 1.00 1.00 C ATOM 487 C LYS A 108 18.332 4.026 15.006 1.00 1.00 C ATOM 488 O LYS A 108 18.263 3.109 15.814 1.00 1.00 O ATOM 489 CB LYS A 108 16.964 3.981 12.845 1.00 1.00 C ATOM 490 CG LYS A 108 15.571 4.303 12.253 1.00 1.00 C ATOM 491 CD LYS A 108 15.278 3.854 10.809 1.00 1.00 C ATOM 492 CE LYS A 108 14.712 2.429 10.719 1.00 1.00 C ATOM 493 NZ LYS A 108 14.045 2.169 9.405 1.00 1.00 N ATOM 0 H LYS A 108 17.009 6.399 13.381 1.00 1.00 H new ATOM 0 HA LYS A 108 16.219 4.104 14.851 1.00 1.00 H new ATOM 0 HB2 LYS A 108 17.742 4.434 12.230 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.133 2.904 12.830 1.00 1.00 H new ATOM 0 HG2 LYS A 108 14.820 3.852 12.902 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.428 5.383 12.303 1.00 1.00 H new ATOM 0 HD2 LYS A 108 14.570 4.548 10.357 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.197 3.910 10.225 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.518 1.710 10.864 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.996 2.272 11.526 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.012 1.145 9.229 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 13.077 2.548 9.426 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 14.582 2.634 8.645 1.00 1.00 H new ATOM 507 N ALA A 109 19.458 4.699 14.787 1.00 1.00 N ATOM 508 CA ALA A 109 20.724 4.393 15.457 1.00 1.00 C ATOM 509 C ALA A 109 20.702 4.720 16.968 1.00 1.00 C ATOM 510 O ALA A 109 21.260 3.973 17.775 1.00 1.00 O ATOM 511 CB ALA A 109 21.837 5.162 14.739 1.00 1.00 C ATOM 0 H ALA A 109 19.521 5.480 14.134 1.00 1.00 H new ATOM 0 HA ALA A 109 20.901 3.319 15.398 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.793 4.952 15.219 1.00 1.00 H new ATOM 0 HB2 ALA A 109 21.879 4.851 13.695 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.633 6.231 14.791 1.00 1.00 H new ATOM 517 N LYS A 110 20.052 5.829 17.347 1.00 1.00 N ATOM 518 CA LYS A 110 20.025 6.364 18.727 1.00 1.00 C ATOM 519 C LYS A 110 19.006 5.682 19.653 1.00 1.00 C ATOM 520 O LYS A 110 19.294 5.536 20.842 1.00 1.00 O ATOM 521 CB LYS A 110 19.773 7.883 18.691 1.00 1.00 C ATOM 522 CG LYS A 110 20.998 8.660 18.176 1.00 1.00 C ATOM 523 CD LYS A 110 20.671 10.142 17.956 1.00 1.00 C ATOM 524 CE LYS A 110 21.882 10.857 17.335 1.00 1.00 C ATOM 525 NZ LYS A 110 21.687 12.332 17.266 1.00 1.00 N ATOM 0 H LYS A 110 19.516 6.397 16.691 1.00 1.00 H new ATOM 0 HA LYS A 110 21.004 6.145 19.154 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.916 8.093 18.051 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.517 8.232 19.692 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.815 8.569 18.891 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.343 8.220 17.240 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.805 10.239 17.301 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.408 10.610 18.904 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.773 10.637 17.923 1.00 1.00 H new ATOM 0 HE3 LYS A 110 22.057 10.468 16.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.788 12.650 16.281 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.736 12.573 17.612 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.400 12.805 17.857 1.00 1.00 H new ATOM 539 N TRP A 111 17.861 5.234 19.120 1.00 1.00 N ATOM 540 CA TRP A 111 16.731 4.696 19.909 1.00 1.00 C ATOM 541 C TRP A 111 16.195 3.332 19.433 1.00 1.00 C ATOM 542 O TRP A 111 15.297 2.771 20.062 1.00 1.00 O ATOM 543 CB TRP A 111 15.622 5.761 19.982 1.00 1.00 C ATOM 544 CG TRP A 111 16.040 7.000 20.721 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.284 7.067 22.052 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.367 8.326 20.201 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.744 8.327 22.383 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.846 9.137 21.274 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.346 8.915 18.919 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.296 10.452 21.083 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.816 10.229 18.714 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.284 11.000 19.793 1.00 1.00 C ATOM 0 H TRP A 111 17.686 5.233 18.115 1.00 1.00 H new ATOM 0 HA TRP A 111 17.113 4.482 20.907 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.321 6.033 18.970 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.747 5.332 20.470 1.00 1.00 H new ATOM 0 HD1 TRP A 111 16.140 6.256 22.750 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.979 8.621 23.331 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.964 8.351 18.081 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.648 11.036 21.921 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.816 10.647 17.718 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.632 12.009 19.629 1.00 1.00 H new ATOM 563 N GLY A 112 16.771 2.767 18.367 1.00 1.00 N ATOM 564 CA GLY A 112 16.469 1.432 17.844 1.00 1.00 C ATOM 565 C GLY A 112 15.514 1.484 16.646 1.00 1.00 C ATOM 566 O GLY A 112 14.439 2.079 16.757 1.00 1.00 O ATOM 0 H GLY A 112 17.489 3.247 17.824 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.396 0.941 17.547 1.00 1.00 H new ATOM 0 HA3 GLY A 112 16.026 0.825 18.634 1.00 1.00 H new ATOM 570 N PRO A 113 15.837 0.847 15.503 1.00 1.00 N ATOM 571 CA PRO A 113 15.010 0.913 14.301 1.00 1.00 C ATOM 572 C PRO A 113 13.597 0.354 14.508 1.00 1.00 C ATOM 573 O PRO A 113 12.649 0.894 13.948 1.00 1.00 O ATOM 574 CB PRO A 113 15.773 0.151 13.212 1.00 1.00 C ATOM 575 CG PRO A 113 16.782 -0.695 13.973 1.00 1.00 C ATOM 576 CD PRO A 113 17.057 0.101 15.238 1.00 1.00 C ATOM 0 HA PRO A 113 14.846 1.953 14.017 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.102 -0.470 12.618 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.268 0.835 12.522 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.381 -1.682 14.203 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.692 -0.848 13.393 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.302 -0.558 16.071 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.905 0.772 15.102 1.00 1.00 H new ATOM 584 N GLU A 114 13.428 -0.679 15.335 1.00 1.00 N ATOM 585 CA GLU A 114 12.119 -1.282 15.598 1.00 1.00 C ATOM 586 C GLU A 114 11.188 -0.313 16.337 1.00 1.00 C ATOM 587 O GLU A 114 10.021 -0.166 15.972 1.00 1.00 O ATOM 588 CB GLU A 114 12.286 -2.581 16.403 1.00 1.00 C ATOM 589 CG GLU A 114 12.967 -3.692 15.593 1.00 1.00 C ATOM 590 CD GLU A 114 13.041 -5.000 16.409 1.00 1.00 C ATOM 591 OE1 GLU A 114 14.038 -5.210 17.143 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.105 -5.833 16.317 1.00 1.00 O ATOM 0 H GLU A 114 14.195 -1.122 15.842 1.00 1.00 H new ATOM 0 HA GLU A 114 11.659 -1.513 14.637 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.873 -2.377 17.298 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.307 -2.927 16.736 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.415 -3.865 14.669 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.972 -3.378 15.310 1.00 1.00 H new ATOM 599 N ALA A 115 11.727 0.400 17.332 1.00 1.00 N ATOM 600 CA ALA A 115 11.002 1.441 18.062 1.00 1.00 C ATOM 601 C ALA A 115 10.620 2.608 17.133 1.00 1.00 C ATOM 602 O ALA A 115 9.466 3.037 17.091 1.00 1.00 O ATOM 603 CB ALA A 115 11.878 1.932 19.220 1.00 1.00 C ATOM 0 H ALA A 115 12.686 0.268 17.654 1.00 1.00 H new ATOM 0 HA ALA A 115 10.074 1.025 18.455 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.349 2.709 19.772 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.100 1.099 19.887 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.809 2.338 18.825 1.00 1.00 H new ATOM 609 N VAL A 116 11.581 3.083 16.340 1.00 1.00 N ATOM 610 CA VAL A 116 11.373 4.189 15.401 1.00 1.00 C ATOM 611 C VAL A 116 10.385 3.829 14.283 1.00 1.00 C ATOM 612 O VAL A 116 9.562 4.661 13.916 1.00 1.00 O ATOM 613 CB VAL A 116 12.723 4.661 14.846 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.577 5.758 13.785 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.601 5.223 15.971 1.00 1.00 C ATOM 0 H VAL A 116 12.530 2.711 16.330 1.00 1.00 H new ATOM 0 HA VAL A 116 10.915 5.015 15.946 1.00 1.00 H new ATOM 0 HB VAL A 116 13.180 3.783 14.389 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.564 6.053 13.428 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.987 5.380 12.950 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.076 6.622 14.222 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.554 5.553 15.558 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.096 6.068 16.439 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.777 4.448 16.717 1.00 1.00 H new ATOM 625 N GLU A 117 10.367 2.595 13.774 1.00 1.00 N ATOM 626 CA GLU A 117 9.310 2.175 12.844 1.00 1.00 C ATOM 627 C GLU A 117 7.930 2.111 13.529 1.00 1.00 C ATOM 628 O GLU A 117 6.918 2.362 12.877 1.00 1.00 O ATOM 629 CB GLU A 117 9.641 0.833 12.174 1.00 1.00 C ATOM 630 CG GLU A 117 10.766 0.934 11.128 1.00 1.00 C ATOM 631 CD GLU A 117 10.465 1.939 10.006 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.374 1.876 9.393 1.00 1.00 O ATOM 633 OE2 GLU A 117 11.340 2.794 9.725 1.00 1.00 O ATOM 0 H GLU A 117 11.060 1.877 13.984 1.00 1.00 H new ATOM 0 HA GLU A 117 9.262 2.938 12.067 1.00 1.00 H new ATOM 0 HB2 GLU A 117 9.931 0.114 12.940 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.743 0.443 11.695 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.691 1.223 11.627 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.934 -0.050 10.690 1.00 1.00 H new ATOM 640 N SER A 118 7.861 1.845 14.842 1.00 1.00 N ATOM 641 CA SER A 118 6.605 1.994 15.602 1.00 1.00 C ATOM 642 C SER A 118 6.182 3.467 15.744 1.00 1.00 C ATOM 643 O SER A 118 4.989 3.739 15.898 1.00 1.00 O ATOM 644 CB SER A 118 6.651 1.329 16.979 1.00 1.00 C ATOM 645 OG SER A 118 6.865 -0.070 16.857 1.00 1.00 O ATOM 0 H SER A 118 8.654 1.527 15.400 1.00 1.00 H new ATOM 0 HA SER A 118 5.853 1.472 15.010 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.448 1.773 17.576 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.716 1.514 17.508 1.00 1.00 H new ATOM 0 HG SER A 118 7.793 -0.237 16.589 1.00 1.00 H new ATOM 651 N TRP A 119 7.113 4.431 15.650 1.00 1.00 N ATOM 652 CA TRP A 119 6.781 5.862 15.554 1.00 1.00 C ATOM 653 C TRP A 119 6.205 6.242 14.173 1.00 1.00 C ATOM 654 O TRP A 119 5.651 7.335 14.032 1.00 1.00 O ATOM 655 CB TRP A 119 8.004 6.762 15.828 1.00 1.00 C ATOM 656 CG TRP A 119 8.824 6.556 17.069 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.476 5.814 18.145 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.146 7.118 17.385 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.495 5.833 19.075 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.551 6.609 18.655 1.00 1.00 C ATOM 661 CE3 TRP A 119 11.049 7.995 16.733 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.789 6.916 19.235 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.263 8.371 17.345 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.642 7.821 18.584 1.00 1.00 C ATOM 0 H TRP A 119 8.115 4.241 15.638 1.00 1.00 H new ATOM 0 HA TRP A 119 6.023 6.030 16.320 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.676 6.664 14.975 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.652 7.793 15.840 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.541 5.286 18.259 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.469 5.334 19.964 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.804 8.381 15.754 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.083 6.463 20.170 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.908 9.088 16.858 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.586 8.094 19.032 1.00 1.00 H new ATOM 675 N ALA A 120 6.352 5.387 13.149 1.00 1.00 N ATOM 676 CA ALA A 120 5.936 5.697 11.780 1.00 1.00 C ATOM 677 C ALA A 120 4.403 5.722 11.584 1.00 1.00 C ATOM 678 O ALA A 120 3.662 4.924 12.167 1.00 1.00 O ATOM 679 CB ALA A 120 6.562 4.703 10.794 1.00 1.00 C ATOM 0 H ALA A 120 6.764 4.460 13.252 1.00 1.00 H new ATOM 0 HA ALA A 120 6.295 6.707 11.582 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.243 4.946 9.780 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.649 4.763 10.857 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.240 3.692 11.043 1.00 1.00 H new ATOM 685 N THR A 121 3.946 6.577 10.668 1.00 1.00 N ATOM 686 CA THR A 121 2.564 6.668 10.163 1.00 1.00 C ATOM 687 C THR A 121 2.549 6.916 8.658 1.00 1.00 C ATOM 688 O THR A 121 3.063 7.912 8.157 1.00 1.00 O ATOM 689 CB THR A 121 1.752 7.770 10.877 1.00 1.00 C ATOM 690 OG1 THR A 121 2.539 8.894 11.232 1.00 1.00 O ATOM 691 CG2 THR A 121 1.102 7.258 12.161 1.00 1.00 C ATOM 0 H THR A 121 4.559 7.265 10.231 1.00 1.00 H new ATOM 0 HA THR A 121 2.091 5.709 10.377 1.00 1.00 H new ATOM 0 HB THR A 121 0.995 8.066 10.151 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.976 9.560 11.678 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.541 8.065 12.632 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.426 6.436 11.924 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.875 6.907 12.845 1.00 1.00 H new ATOM 699 N LEU A 122 1.952 5.978 7.919 1.00 1.00 N ATOM 700 CA LEU A 122 1.740 6.080 6.473 1.00 1.00 C ATOM 701 C LEU A 122 0.643 7.109 6.158 1.00 1.00 C ATOM 702 O LEU A 122 -0.457 7.025 6.714 1.00 1.00 O ATOM 703 CB LEU A 122 1.358 4.676 5.968 1.00 1.00 C ATOM 704 CG LEU A 122 2.553 3.706 5.885 1.00 1.00 C ATOM 705 CD1 LEU A 122 2.054 2.268 5.755 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.430 4.011 4.667 1.00 1.00 C ATOM 0 H LEU A 122 1.595 5.109 8.317 1.00 1.00 H new ATOM 0 HA LEU A 122 2.644 6.425 5.971 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.603 4.253 6.630 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.903 4.765 4.981 1.00 1.00 H new ATOM 0 HG LEU A 122 3.137 3.831 6.797 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.906 1.591 5.697 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.447 2.014 6.624 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.452 2.172 4.851 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.265 3.311 4.635 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.837 3.911 3.758 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.813 5.029 4.740 1.00 1.00 H new ATOM 718 N LEU A 123 0.919 8.052 5.248 1.00 1.00 N ATOM 719 CA LEU A 123 -0.013 9.125 4.853 1.00 1.00 C ATOM 720 C LEU A 123 -1.118 8.635 3.889 1.00 1.00 C ATOM 721 O LEU A 123 -1.182 9.020 2.720 1.00 1.00 O ATOM 722 CB LEU A 123 0.773 10.339 4.311 1.00 1.00 C ATOM 723 CG LEU A 123 1.778 10.984 5.289 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.282 12.298 4.701 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.168 11.297 6.658 1.00 1.00 C ATOM 0 H LEU A 123 1.811 8.095 4.755 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.550 9.451 5.744 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.314 10.027 3.418 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.058 11.101 4.001 1.00 1.00 H new ATOM 0 HG LEU A 123 2.581 10.260 5.429 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.992 12.756 5.390 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.774 12.105 3.748 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.441 12.973 4.545 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.925 11.749 7.299 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.336 11.990 6.536 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.808 10.375 7.115 1.00 1.00 H new