USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 419 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 49 THR OG1 : rot 180:sc= -0.451 USER MOD Set 1.2: A 51 THR OG1 : rot 55:sc= 0.532 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 37 ASN : amide:sc= -2.16! C(o=-2.2!,f=-4.1!) USER MOD Single : A 1 MET CE :methyl 151:sc= -0.243 (180deg=-1.42!) USER MOD Single : A 1 MET N :NH3+ 154:sc= -0.164 (180deg=-0.823) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 165:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= -0.979 (180deg=-1.19) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= 0.3 (180deg=-0.459) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.334 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -98:sc= -1.39! USER MOD Single : A 28 LYS NZ :NH3+ -158:sc= -0.265 (180deg=-1.07) USER MOD Single : A 31 LYS NZ :NH3+ 154:sc= -0.173 (180deg=-1.13) USER MOD Single : A 32 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.37) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -53:sc= 0.546 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -152:sc= -1.99! (180deg=-2.5!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.751 -2.415 4.328 1.00 1.26 N ATOM 2 CA MET A 1 -12.222 -2.957 5.612 1.00 0.43 C ATOM 3 C MET A 1 -10.826 -2.384 5.868 1.00 0.41 C ATOM 4 O MET A 1 -10.493 -1.313 5.401 1.00 0.68 O ATOM 5 CB MET A 1 -12.152 -4.484 5.534 1.00 1.24 C ATOM 6 CG MET A 1 -11.247 -4.901 4.374 1.00 1.63 C ATOM 7 SD MET A 1 -11.397 -6.686 4.100 1.00 2.41 S ATOM 8 CE MET A 1 -13.108 -6.709 3.507 1.00 2.91 C ATOM 0 H1 MET A 1 -13.442 -3.082 3.928 1.00 1.26 H new ATOM 0 H2 MET A 1 -13.214 -1.500 4.502 1.00 1.26 H new ATOM 0 H3 MET A 1 -11.967 -2.284 3.657 1.00 1.26 H new ATOM 0 HA MET A 1 -12.884 -2.672 6.430 1.00 0.43 H new ATOM 0 HB2 MET A 1 -11.768 -4.888 6.471 1.00 1.24 H new ATOM 0 HB3 MET A 1 -13.151 -4.897 5.395 1.00 1.24 H new ATOM 0 HG2 MET A 1 -11.524 -4.359 3.470 1.00 1.63 H new ATOM 0 HG3 MET A 1 -10.212 -4.642 4.596 1.00 1.63 H new ATOM 0 HE1 MET A 1 -13.245 -7.548 2.825 1.00 2.91 H new ATOM 0 HE2 MET A 1 -13.785 -6.816 4.354 1.00 2.91 H new ATOM 0 HE3 MET A 1 -13.325 -5.777 2.985 1.00 2.91 H new ATOM 20 N THR A 2 -10.003 -3.082 6.609 1.00 0.23 N ATOM 21 CA THR A 2 -8.627 -2.570 6.895 1.00 0.19 C ATOM 22 C THR A 2 -7.638 -3.131 5.870 1.00 0.15 C ATOM 23 O THR A 2 -7.604 -4.317 5.610 1.00 0.20 O ATOM 24 CB THR A 2 -8.200 -3.012 8.299 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.216 -2.672 9.232 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.898 -2.304 8.682 1.00 0.23 C ATOM 0 H THR A 2 -10.224 -3.985 7.029 1.00 0.23 H new ATOM 0 HA THR A 2 -8.632 -1.482 6.835 1.00 0.19 H new ATOM 0 HB THR A 2 -8.044 -4.091 8.309 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.944 -2.956 10.130 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.593 -2.618 9.680 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.118 -2.564 7.966 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.054 -1.225 8.672 1.00 0.23 H new ATOM 34 N TYR A 3 -6.822 -2.278 5.301 1.00 0.10 N ATOM 35 CA TYR A 3 -5.803 -2.732 4.300 1.00 0.08 C ATOM 36 C TYR A 3 -4.412 -2.492 4.886 1.00 0.09 C ATOM 37 O TYR A 3 -4.210 -1.563 5.642 1.00 0.18 O ATOM 38 CB TYR A 3 -5.957 -1.931 3.005 1.00 0.08 C ATOM 39 CG TYR A 3 -7.266 -2.294 2.346 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.325 -3.377 1.459 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.420 -1.554 2.625 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.539 -3.717 0.852 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.634 -1.895 2.018 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.693 -2.976 1.132 1.00 0.15 C ATOM 45 OH TYR A 3 -10.891 -3.313 0.534 1.00 0.19 O ATOM 0 H TYR A 3 -6.817 -1.275 5.489 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.943 -3.790 4.079 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.929 -0.863 3.219 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.127 -2.143 2.332 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.434 -3.949 1.244 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.374 -0.719 3.309 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.586 -4.551 0.168 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.525 -1.324 2.233 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.628 -2.869 1.004 1.00 0.19 H new ATOM 55 N LYS A 4 -3.449 -3.322 4.553 1.00 0.10 N ATOM 56 CA LYS A 4 -2.064 -3.152 5.095 1.00 0.10 C ATOM 57 C LYS A 4 -1.109 -2.861 3.941 1.00 0.10 C ATOM 58 O LYS A 4 -1.221 -3.429 2.873 1.00 0.11 O ATOM 59 CB LYS A 4 -1.636 -4.441 5.803 1.00 0.12 C ATOM 60 CG LYS A 4 -0.218 -4.279 6.364 1.00 0.23 C ATOM 61 CD LYS A 4 0.173 -5.542 7.131 1.00 0.45 C ATOM 62 CE LYS A 4 1.572 -5.366 7.726 1.00 1.22 C ATOM 63 NZ LYS A 4 2.585 -5.376 6.633 1.00 1.98 N ATOM 0 H LYS A 4 -3.566 -4.116 3.923 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.042 -2.325 5.805 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.332 -4.672 6.610 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.668 -5.278 5.105 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.488 -4.100 5.553 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.173 -3.412 7.023 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.549 -5.737 7.924 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.155 -6.405 6.465 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.628 -4.428 8.279 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.780 -6.167 8.436 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.534 -5.495 7.041 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.386 -6.163 5.983 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.542 -4.477 6.112 1.00 1.98 H new ATOM 77 N LEU A 5 -0.165 -1.977 4.153 1.00 0.11 N ATOM 78 CA LEU A 5 0.817 -1.624 3.084 1.00 0.11 C ATOM 79 C LEU A 5 2.231 -1.934 3.566 1.00 0.11 C ATOM 80 O LEU A 5 2.644 -1.499 4.623 1.00 0.12 O ATOM 81 CB LEU A 5 0.711 -0.121 2.784 1.00 0.11 C ATOM 82 CG LEU A 5 1.777 0.312 1.758 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.558 -0.416 0.423 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.671 1.823 1.538 1.00 0.13 C ATOM 0 H LEU A 5 -0.033 -1.479 5.033 1.00 0.11 H new ATOM 0 HA LEU A 5 0.602 -2.203 2.186 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.283 0.108 2.400 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.836 0.447 3.706 1.00 0.11 H new ATOM 0 HG LEU A 5 2.766 0.057 2.138 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.318 -0.101 -0.292 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.631 -1.492 0.579 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.570 -0.172 0.033 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.422 2.139 0.813 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.678 2.067 1.161 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.838 2.341 2.482 1.00 0.13 H new ATOM 96 N ILE A 6 2.991 -2.644 2.776 1.00 0.11 N ATOM 97 CA ILE A 6 4.402 -2.949 3.144 1.00 0.13 C ATOM 98 C ILE A 6 5.286 -2.085 2.250 1.00 0.10 C ATOM 99 O ILE A 6 5.190 -2.140 1.040 1.00 0.10 O ATOM 100 CB ILE A 6 4.701 -4.427 2.878 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.842 -5.300 3.797 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.182 -4.702 3.149 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.946 -6.761 3.356 1.00 0.33 C ATOM 0 H ILE A 6 2.690 -3.030 1.881 1.00 0.11 H new ATOM 0 HA ILE A 6 4.583 -2.745 4.199 1.00 0.13 H new ATOM 0 HB ILE A 6 4.470 -4.662 1.839 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.174 -5.196 4.830 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.803 -4.971 3.762 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.397 -5.754 2.960 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.793 -4.083 2.492 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.412 -4.465 4.188 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.335 -7.383 4.010 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.593 -6.857 2.329 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.985 -7.085 3.414 1.00 0.33 H new ATOM 115 N LEU A 7 6.129 -1.271 2.827 1.00 0.11 N ATOM 116 CA LEU A 7 7.002 -0.380 2.004 1.00 0.12 C ATOM 117 C LEU A 7 8.422 -0.935 1.977 1.00 0.11 C ATOM 118 O LEU A 7 9.089 -0.999 2.990 1.00 0.14 O ATOM 119 CB LEU A 7 7.020 1.009 2.645 1.00 0.16 C ATOM 120 CG LEU A 7 5.648 1.676 2.473 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.596 2.948 3.326 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.399 2.030 0.991 1.00 0.25 C ATOM 0 H LEU A 7 6.252 -1.184 3.836 1.00 0.11 H new ATOM 0 HA LEU A 7 6.618 -0.324 0.985 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.266 0.928 3.704 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.794 1.623 2.184 1.00 0.16 H new ATOM 0 HG LEU A 7 4.872 0.982 2.796 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.624 3.426 3.208 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.748 2.690 4.374 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.379 3.634 3.004 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.422 2.502 0.889 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.172 2.717 0.646 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.428 1.121 0.390 1.00 0.25 H new ATOM 134 N ASN A 8 8.898 -1.313 0.819 1.00 0.10 N ATOM 135 CA ASN A 8 10.288 -1.845 0.698 1.00 0.11 C ATOM 136 C ASN A 8 11.086 -0.862 -0.156 1.00 0.12 C ATOM 137 O ASN A 8 11.437 -1.147 -1.284 1.00 0.14 O ATOM 138 CB ASN A 8 10.248 -3.210 0.008 1.00 0.12 C ATOM 139 CG ASN A 8 9.381 -4.166 0.829 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.419 -4.148 2.043 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.593 -5.005 0.214 1.00 0.17 N ATOM 0 H ASN A 8 8.377 -1.275 -0.057 1.00 0.10 H new ATOM 0 HA ASN A 8 10.747 -1.959 1.680 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.845 -3.109 -1.000 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.257 -3.610 -0.091 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.009 -5.645 0.753 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.561 -5.021 -0.805 1.00 0.17 H new ATOM 148 N GLY A 9 11.390 0.289 0.379 1.00 0.14 N ATOM 149 CA GLY A 9 12.182 1.289 -0.387 1.00 0.18 C ATOM 150 C GLY A 9 13.665 0.950 -0.280 1.00 0.20 C ATOM 151 O GLY A 9 14.070 0.148 0.539 1.00 0.24 O ATOM 0 H GLY A 9 11.122 0.580 1.319 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.873 1.291 -1.432 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.998 2.290 0.002 1.00 0.18 H new ATOM 155 N LYS A 10 14.484 1.573 -1.074 1.00 0.24 N ATOM 156 CA LYS A 10 15.943 1.311 -0.990 1.00 0.30 C ATOM 157 C LYS A 10 16.465 1.891 0.329 1.00 0.34 C ATOM 158 O LYS A 10 17.296 1.306 0.994 1.00 0.52 O ATOM 159 CB LYS A 10 16.643 1.981 -2.171 1.00 0.38 C ATOM 160 CG LYS A 10 16.145 1.348 -3.472 1.00 1.13 C ATOM 161 CD LYS A 10 16.839 2.012 -4.661 1.00 1.51 C ATOM 162 CE LYS A 10 16.341 1.378 -5.961 1.00 2.19 C ATOM 163 NZ LYS A 10 16.941 2.092 -7.122 1.00 2.71 N ATOM 0 H LYS A 10 14.205 2.255 -1.780 1.00 0.24 H new ATOM 0 HA LYS A 10 16.141 0.240 -1.023 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.439 3.052 -2.171 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.723 1.863 -2.084 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.350 0.277 -3.469 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.065 1.466 -3.556 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.634 3.083 -4.664 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.919 1.895 -4.577 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.611 0.322 -5.990 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.253 1.430 -6.011 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.603 1.662 -8.006 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.662 3.094 -7.095 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.977 2.020 -7.076 1.00 2.71 H new ATOM 177 N THR A 11 15.968 3.048 0.704 1.00 0.41 N ATOM 178 CA THR A 11 16.409 3.701 1.979 1.00 0.53 C ATOM 179 C THR A 11 15.215 3.837 2.928 1.00 0.44 C ATOM 180 O THR A 11 15.377 3.935 4.128 1.00 0.49 O ATOM 181 CB THR A 11 16.963 5.093 1.669 1.00 0.71 C ATOM 182 OG1 THR A 11 15.951 5.879 1.057 1.00 0.78 O ATOM 183 CG2 THR A 11 18.159 4.969 0.724 1.00 0.92 C ATOM 0 H THR A 11 15.270 3.572 0.176 1.00 0.41 H new ATOM 0 HA THR A 11 17.180 3.091 2.449 1.00 0.53 H new ATOM 0 HB THR A 11 17.283 5.571 2.595 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.304 6.771 0.860 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.553 5.961 0.504 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.935 4.367 1.196 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.842 4.490 -0.203 1.00 0.92 H new ATOM 191 N LEU A 12 14.015 3.837 2.400 1.00 0.33 N ATOM 192 CA LEU A 12 12.801 3.957 3.269 1.00 0.30 C ATOM 193 C LEU A 12 12.172 2.576 3.450 1.00 0.30 C ATOM 194 O LEU A 12 11.780 1.939 2.491 1.00 0.60 O ATOM 195 CB LEU A 12 11.791 4.904 2.604 1.00 0.35 C ATOM 196 CG LEU A 12 10.478 4.946 3.406 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.758 5.316 4.870 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.551 6.000 2.789 1.00 0.55 C ATOM 0 H LEU A 12 13.823 3.759 1.401 1.00 0.33 H new ATOM 0 HA LEU A 12 13.083 4.357 4.243 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.214 5.906 2.536 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.591 4.573 1.585 1.00 0.35 H new ATOM 0 HG LEU A 12 10.008 3.963 3.374 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.820 5.342 5.425 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.421 4.573 5.313 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.232 6.297 4.913 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.618 6.037 3.351 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.035 6.976 2.825 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.340 5.737 1.752 1.00 0.55 H new ATOM 210 N LYS A 13 12.065 2.103 4.669 1.00 0.20 N ATOM 211 CA LYS A 13 11.452 0.759 4.911 1.00 0.18 C ATOM 212 C LYS A 13 10.463 0.850 6.073 1.00 0.21 C ATOM 213 O LYS A 13 10.773 1.358 7.132 1.00 0.29 O ATOM 214 CB LYS A 13 12.554 -0.245 5.250 1.00 0.20 C ATOM 215 CG LYS A 13 13.387 -0.514 3.996 1.00 0.28 C ATOM 216 CD LYS A 13 14.496 -1.517 4.318 1.00 0.81 C ATOM 217 CE LYS A 13 15.322 -1.779 3.059 1.00 1.32 C ATOM 218 NZ LYS A 13 14.475 -2.463 2.041 1.00 2.02 N ATOM 0 H LYS A 13 12.377 2.591 5.508 1.00 0.20 H new ATOM 0 HA LYS A 13 10.924 0.431 4.016 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.188 0.146 6.046 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.117 -1.173 5.618 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.750 -0.904 3.202 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.820 0.416 3.629 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.135 -1.128 5.111 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.064 -2.449 4.684 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.702 -0.839 2.659 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.187 -2.396 3.301 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 15.029 -3.208 1.572 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.648 -2.888 2.507 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.156 -1.771 1.333 1.00 2.02 H new ATOM 232 N GLY A 14 9.277 0.356 5.876 1.00 0.19 N ATOM 233 CA GLY A 14 8.271 0.413 6.972 1.00 0.24 C ATOM 234 C GLY A 14 6.939 -0.166 6.502 1.00 0.20 C ATOM 235 O GLY A 14 6.817 -0.687 5.410 1.00 0.19 O ATOM 0 H GLY A 14 8.960 -0.082 5.011 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.633 -0.145 7.836 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.133 1.445 7.294 1.00 0.24 H new ATOM 239 N GLU A 15 5.935 -0.066 7.328 1.00 0.19 N ATOM 240 CA GLU A 15 4.590 -0.592 6.959 1.00 0.18 C ATOM 241 C GLU A 15 3.519 0.271 7.628 1.00 0.18 C ATOM 242 O GLU A 15 3.767 0.931 8.618 1.00 0.24 O ATOM 243 CB GLU A 15 4.461 -2.042 7.434 1.00 0.23 C ATOM 244 CG GLU A 15 4.681 -2.112 8.948 1.00 0.43 C ATOM 245 CD GLU A 15 4.600 -3.570 9.405 1.00 0.86 C ATOM 246 OE1 GLU A 15 5.110 -4.422 8.696 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.029 -3.809 10.456 1.00 1.68 O ATOM 0 H GLU A 15 5.989 0.362 8.252 1.00 0.19 H new ATOM 0 HA GLU A 15 4.462 -0.560 5.877 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.474 -2.431 7.182 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.191 -2.669 6.922 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.653 -1.692 9.205 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.929 -1.515 9.464 1.00 0.43 H new ATOM 254 N THR A 16 2.331 0.275 7.094 1.00 0.16 N ATOM 255 CA THR A 16 1.244 1.101 7.696 1.00 0.17 C ATOM 256 C THR A 16 -0.114 0.502 7.339 1.00 0.16 C ATOM 257 O THR A 16 -0.214 -0.401 6.533 1.00 0.25 O ATOM 258 CB THR A 16 1.332 2.534 7.166 1.00 0.18 C ATOM 259 OG1 THR A 16 0.236 3.289 7.662 1.00 0.34 O ATOM 260 CG2 THR A 16 1.295 2.520 5.637 1.00 0.30 C ATOM 0 H THR A 16 2.063 -0.258 6.266 1.00 0.16 H new ATOM 0 HA THR A 16 1.358 1.112 8.780 1.00 0.17 H new ATOM 0 HB THR A 16 2.266 2.987 7.499 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.292 4.207 7.325 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.358 3.542 5.262 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.138 1.942 5.258 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.363 2.066 5.300 1.00 0.30 H new ATOM 268 N THR A 17 -1.164 0.999 7.941 1.00 0.15 N ATOM 269 CA THR A 17 -2.531 0.472 7.657 1.00 0.14 C ATOM 270 C THR A 17 -3.504 1.642 7.548 1.00 0.15 C ATOM 271 O THR A 17 -3.242 2.730 8.021 1.00 0.21 O ATOM 272 CB THR A 17 -2.976 -0.443 8.798 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.190 0.334 9.968 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.894 -1.487 9.068 1.00 0.20 C ATOM 0 H THR A 17 -1.131 1.756 8.624 1.00 0.15 H new ATOM 0 HA THR A 17 -2.517 -0.091 6.724 1.00 0.14 H new ATOM 0 HB THR A 17 -3.902 -0.947 8.521 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.477 -0.250 10.701 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.212 -2.139 9.882 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.730 -2.082 8.169 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.967 -0.986 9.346 1.00 0.20 H new ATOM 282 N THR A 18 -4.625 1.426 6.928 1.00 0.13 N ATOM 283 CA THR A 18 -5.618 2.524 6.790 1.00 0.16 C ATOM 284 C THR A 18 -7.006 1.919 6.590 1.00 0.14 C ATOM 285 O THR A 18 -7.146 0.759 6.254 1.00 0.12 O ATOM 286 CB THR A 18 -5.246 3.409 5.590 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.971 4.627 5.665 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.582 2.697 4.274 1.00 0.18 C ATOM 0 H THR A 18 -4.898 0.537 6.510 1.00 0.13 H new ATOM 0 HA THR A 18 -5.619 3.138 7.690 1.00 0.16 H new ATOM 0 HB THR A 18 -4.175 3.610 5.617 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.735 5.195 4.902 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.312 3.338 3.434 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.023 1.763 4.212 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.650 2.483 4.239 1.00 0.18 H new ATOM 296 N GLU A 19 -8.035 2.697 6.789 1.00 0.17 N ATOM 297 CA GLU A 19 -9.424 2.185 6.611 1.00 0.19 C ATOM 298 C GLU A 19 -9.960 2.682 5.272 1.00 0.20 C ATOM 299 O GLU A 19 -9.818 3.840 4.931 1.00 0.28 O ATOM 300 CB GLU A 19 -10.298 2.724 7.742 1.00 0.27 C ATOM 301 CG GLU A 19 -9.873 2.077 9.061 1.00 1.13 C ATOM 302 CD GLU A 19 -10.744 2.613 10.197 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.505 3.535 9.950 1.00 2.16 O ATOM 304 OE2 GLU A 19 -10.637 2.093 11.295 1.00 2.22 O ATOM 0 H GLU A 19 -7.972 3.675 7.070 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.433 1.095 6.630 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.201 3.808 7.807 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.347 2.510 7.540 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.970 0.993 8.994 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.823 2.291 9.262 1.00 1.13 H new ATOM 311 N ALA A 20 -10.567 1.823 4.497 1.00 0.20 N ATOM 312 CA ALA A 20 -11.099 2.261 3.175 1.00 0.24 C ATOM 313 C ALA A 20 -12.335 1.430 2.820 1.00 0.28 C ATOM 314 O ALA A 20 -12.412 0.253 3.113 1.00 0.39 O ATOM 315 CB ALA A 20 -10.009 2.068 2.109 1.00 0.25 C ATOM 0 H ALA A 20 -10.717 0.839 4.722 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.382 3.313 3.217 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.389 2.386 1.138 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.135 2.665 2.370 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.728 1.016 2.062 1.00 0.25 H new ATOM 321 N VAL A 21 -13.309 2.041 2.202 1.00 0.27 N ATOM 322 CA VAL A 21 -14.548 1.297 1.838 1.00 0.33 C ATOM 323 C VAL A 21 -14.209 0.146 0.890 1.00 0.29 C ATOM 324 O VAL A 21 -14.876 -0.869 0.873 1.00 0.38 O ATOM 325 CB VAL A 21 -15.537 2.249 1.163 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.113 3.205 2.208 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.813 3.056 0.083 1.00 0.55 C ATOM 0 H VAL A 21 -13.300 3.025 1.933 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.998 0.889 2.743 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.343 1.673 0.708 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.818 3.885 1.730 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.627 2.633 2.980 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.305 3.780 2.660 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.518 3.734 -0.398 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.008 3.632 0.538 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.397 2.377 -0.661 1.00 0.55 H new ATOM 337 N ASP A 22 -13.184 0.291 0.096 1.00 0.23 N ATOM 338 CA ASP A 22 -12.830 -0.808 -0.847 1.00 0.24 C ATOM 339 C ASP A 22 -11.362 -0.689 -1.258 1.00 0.20 C ATOM 340 O ASP A 22 -10.666 0.233 -0.878 1.00 0.26 O ATOM 341 CB ASP A 22 -13.718 -0.723 -2.091 1.00 0.27 C ATOM 342 CG ASP A 22 -13.368 0.535 -2.891 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.743 1.417 -2.326 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.733 0.594 -4.053 1.00 0.98 O ATOM 0 H ASP A 22 -12.582 1.113 0.059 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.987 -1.767 -0.353 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.579 -1.609 -2.710 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.768 -0.699 -1.799 1.00 0.27 H new ATOM 349 N ALA A 23 -10.890 -1.626 -2.029 1.00 0.19 N ATOM 350 CA ALA A 23 -9.471 -1.592 -2.469 1.00 0.18 C ATOM 351 C ALA A 23 -9.253 -0.420 -3.428 1.00 0.19 C ATOM 352 O ALA A 23 -8.221 0.220 -3.409 1.00 0.26 O ATOM 353 CB ALA A 23 -9.135 -2.905 -3.181 1.00 0.23 C ATOM 0 H ALA A 23 -11.430 -2.419 -2.375 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.824 -1.467 -1.601 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.095 -2.887 -3.507 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.286 -3.739 -2.496 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.784 -3.025 -4.048 1.00 0.23 H new ATOM 359 N ALA A 24 -10.207 -0.137 -4.276 1.00 0.22 N ATOM 360 CA ALA A 24 -10.039 0.987 -5.241 1.00 0.24 C ATOM 361 C ALA A 24 -9.653 2.263 -4.493 1.00 0.22 C ATOM 362 O ALA A 24 -8.844 3.036 -4.965 1.00 0.27 O ATOM 363 CB ALA A 24 -11.349 1.212 -5.997 1.00 0.29 C ATOM 0 H ALA A 24 -11.094 -0.636 -4.341 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.249 0.736 -5.949 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.226 2.034 -6.702 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.616 0.305 -6.540 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.140 1.458 -5.289 1.00 0.29 H new ATOM 369 N THR A 25 -10.195 2.494 -3.321 1.00 0.20 N ATOM 370 CA THR A 25 -9.833 3.709 -2.542 1.00 0.21 C ATOM 371 C THR A 25 -8.429 3.543 -1.968 1.00 0.17 C ATOM 372 O THR A 25 -7.675 4.489 -1.857 1.00 0.23 O ATOM 373 CB THR A 25 -10.848 3.922 -1.412 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.182 2.667 -0.837 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.110 4.584 -1.972 1.00 0.36 C ATOM 0 H THR A 25 -10.878 1.884 -2.871 1.00 0.20 H new ATOM 0 HA THR A 25 -9.850 4.581 -3.196 1.00 0.21 H new ATOM 0 HB THR A 25 -10.413 4.568 -0.649 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.026 2.347 -1.218 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.830 4.734 -1.167 1.00 0.36 H new ATOM 0 HG22 THR A 25 -11.851 5.547 -2.412 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.549 3.942 -2.736 1.00 0.36 H new ATOM 383 N ALA A 26 -8.069 2.341 -1.605 1.00 0.12 N ATOM 384 CA ALA A 26 -6.714 2.109 -1.043 1.00 0.12 C ATOM 385 C ALA A 26 -5.674 2.497 -2.095 1.00 0.13 C ATOM 386 O ALA A 26 -4.649 3.075 -1.790 1.00 0.18 O ATOM 387 CB ALA A 26 -6.581 0.632 -0.676 1.00 0.12 C ATOM 0 H ALA A 26 -8.658 1.511 -1.675 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.557 2.712 -0.149 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.590 0.448 -0.262 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.338 0.371 0.064 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.721 0.021 -1.568 1.00 0.12 H new ATOM 393 N GLU A 27 -5.925 2.170 -3.324 1.00 0.13 N ATOM 394 CA GLU A 27 -4.926 2.518 -4.374 1.00 0.17 C ATOM 395 C GLU A 27 -4.675 4.027 -4.369 1.00 0.18 C ATOM 396 O GLU A 27 -3.549 4.474 -4.345 1.00 0.27 O ATOM 397 CB GLU A 27 -5.460 2.107 -5.749 1.00 0.21 C ATOM 398 CG GLU A 27 -5.479 0.582 -5.861 1.00 0.30 C ATOM 399 CD GLU A 27 -6.126 0.180 -7.189 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.506 1.069 -7.932 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.224 -1.009 -7.442 1.00 1.06 O ATOM 0 H GLU A 27 -6.762 1.685 -3.649 1.00 0.13 H new ATOM 0 HA GLU A 27 -3.995 1.990 -4.167 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.465 2.504 -5.893 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.834 2.531 -6.534 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.464 0.189 -5.804 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.034 0.152 -5.028 1.00 0.30 H new ATOM 408 N LYS A 28 -5.712 4.818 -4.397 1.00 0.17 N ATOM 409 CA LYS A 28 -5.520 6.296 -4.401 1.00 0.21 C ATOM 410 C LYS A 28 -4.899 6.751 -3.076 1.00 0.19 C ATOM 411 O LYS A 28 -4.041 7.611 -3.048 1.00 0.23 O ATOM 412 CB LYS A 28 -6.876 6.981 -4.591 1.00 0.28 C ATOM 413 CG LYS A 28 -6.667 8.479 -4.845 1.00 1.25 C ATOM 414 CD LYS A 28 -8.005 9.224 -4.740 1.00 1.32 C ATOM 415 CE LYS A 28 -8.919 8.855 -5.915 1.00 1.98 C ATOM 416 NZ LYS A 28 -8.185 9.029 -7.200 1.00 2.67 N ATOM 0 H LYS A 28 -6.683 4.506 -4.417 1.00 0.17 H new ATOM 0 HA LYS A 28 -4.851 6.568 -5.217 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.407 6.531 -5.429 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.495 6.835 -3.706 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -5.959 8.883 -4.121 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.234 8.631 -5.834 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.494 8.974 -3.799 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -7.829 10.300 -4.732 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.256 7.823 -5.815 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.809 9.484 -5.906 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -8.867 9.147 -7.976 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -7.578 9.871 -7.142 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -7.597 8.190 -7.380 1.00 2.67 H new ATOM 430 N VAL A 29 -5.341 6.203 -1.976 1.00 0.18 N ATOM 431 CA VAL A 29 -4.792 6.630 -0.656 1.00 0.18 C ATOM 432 C VAL A 29 -3.330 6.197 -0.525 1.00 0.15 C ATOM 433 O VAL A 29 -2.457 7.002 -0.264 1.00 0.18 O ATOM 434 CB VAL A 29 -5.619 5.977 0.456 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.971 6.248 1.817 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.039 6.552 0.442 1.00 0.23 C ATOM 0 H VAL A 29 -6.058 5.479 -1.934 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.844 7.716 -0.576 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.659 4.901 0.287 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.565 5.780 2.602 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.963 5.834 1.829 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.923 7.323 1.990 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.627 6.087 1.233 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.997 7.629 0.606 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.504 6.349 -0.523 1.00 0.23 H new ATOM 446 N PHE A 30 -3.056 4.935 -0.689 1.00 0.10 N ATOM 447 CA PHE A 30 -1.649 4.466 -0.557 1.00 0.09 C ATOM 448 C PHE A 30 -0.782 5.070 -1.664 1.00 0.10 C ATOM 449 O PHE A 30 0.350 5.446 -1.436 1.00 0.15 O ATOM 450 CB PHE A 30 -1.579 2.934 -0.644 1.00 0.10 C ATOM 451 CG PHE A 30 -2.073 2.279 0.642 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.522 2.623 1.894 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.079 1.303 0.578 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.981 1.994 3.057 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.532 0.680 1.747 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.983 1.026 2.985 1.00 0.10 C ATOM 0 H PHE A 30 -3.740 4.211 -0.908 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.276 4.788 0.415 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.181 2.588 -1.484 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.552 2.626 -0.839 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.746 3.372 1.955 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.505 1.031 -0.376 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.558 2.259 4.014 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.307 -0.070 1.692 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.334 0.544 3.885 1.00 0.10 H new ATOM 466 N LYS A 31 -1.291 5.163 -2.861 1.00 0.10 N ATOM 467 CA LYS A 31 -0.472 5.739 -3.963 1.00 0.12 C ATOM 468 C LYS A 31 -0.087 7.177 -3.619 1.00 0.13 C ATOM 469 O LYS A 31 1.045 7.582 -3.800 1.00 0.16 O ATOM 470 CB LYS A 31 -1.270 5.707 -5.270 1.00 0.13 C ATOM 471 CG LYS A 31 -0.428 6.282 -6.412 1.00 0.21 C ATOM 472 CD LYS A 31 -1.236 6.245 -7.709 1.00 0.67 C ATOM 473 CE LYS A 31 -0.353 6.701 -8.869 1.00 1.32 C ATOM 474 NZ LYS A 31 0.862 5.839 -8.928 1.00 2.07 N ATOM 0 H LYS A 31 -2.232 4.867 -3.122 1.00 0.10 H new ATOM 0 HA LYS A 31 0.435 5.148 -4.087 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.562 4.683 -5.502 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.189 6.283 -5.159 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.135 7.307 -6.182 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.490 5.706 -6.527 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.604 5.236 -7.893 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.109 6.892 -7.625 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.904 6.639 -9.807 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.067 7.744 -8.736 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 1.229 5.823 -9.901 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.589 6.220 -8.290 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 0.616 4.872 -8.635 1.00 2.07 H new ATOM 488 N GLN A 32 -1.008 7.957 -3.121 1.00 0.13 N ATOM 489 CA GLN A 32 -0.668 9.361 -2.769 1.00 0.16 C ATOM 490 C GLN A 32 0.266 9.353 -1.562 1.00 0.16 C ATOM 491 O GLN A 32 1.244 10.072 -1.513 1.00 0.19 O ATOM 492 CB GLN A 32 -1.949 10.130 -2.427 1.00 0.19 C ATOM 493 CG GLN A 32 -1.625 11.612 -2.215 1.00 0.28 C ATOM 494 CD GLN A 32 -1.134 12.229 -3.528 1.00 1.02 C ATOM 495 OE1 GLN A 32 -1.801 12.142 -4.540 1.00 1.84 O ATOM 496 NE2 GLN A 32 0.012 12.852 -3.553 1.00 1.77 N ATOM 0 H GLN A 32 -1.975 7.683 -2.944 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.177 9.847 -3.612 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.676 10.019 -3.231 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.403 9.716 -1.527 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.511 12.141 -1.863 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.862 11.720 -1.444 1.00 0.28 H new ATOM 0 HE21 GLN A 32 0.572 12.925 -2.703 1.00 1.77 H new ATOM 0 HE22 GLN A 32 0.348 13.266 -4.422 1.00 1.77 H new ATOM 505 N TYR A 33 -0.022 8.528 -0.593 1.00 0.14 N ATOM 506 CA TYR A 33 0.854 8.453 0.606 1.00 0.15 C ATOM 507 C TYR A 33 2.260 8.045 0.175 1.00 0.16 C ATOM 508 O TYR A 33 3.243 8.626 0.590 1.00 0.19 O ATOM 509 CB TYR A 33 0.297 7.421 1.588 1.00 0.17 C ATOM 510 CG TYR A 33 1.219 7.315 2.777 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.069 8.187 3.861 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.233 6.348 2.790 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.932 8.092 4.960 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.095 6.253 3.888 1.00 0.25 C ATOM 515 CZ TYR A 33 2.944 7.125 4.974 1.00 0.26 C ATOM 516 OH TYR A 33 3.794 7.032 6.058 1.00 0.30 O ATOM 0 H TYR A 33 -0.828 7.903 -0.582 1.00 0.14 H new ATOM 0 HA TYR A 33 0.889 9.427 1.094 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.702 7.713 1.913 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.202 6.451 1.099 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.288 8.933 3.850 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.349 5.676 1.953 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.817 8.765 5.797 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.877 5.508 3.898 1.00 0.25 H new ATOM 0 HH TYR A 33 4.438 6.309 5.908 1.00 0.30 H new ATOM 526 N ALA A 34 2.359 7.052 -0.663 1.00 0.15 N ATOM 527 CA ALA A 34 3.697 6.608 -1.133 1.00 0.18 C ATOM 528 C ALA A 34 4.385 7.771 -1.848 1.00 0.20 C ATOM 529 O ALA A 34 5.557 8.028 -1.658 1.00 0.25 O ATOM 530 CB ALA A 34 3.522 5.431 -2.099 1.00 0.20 C ATOM 0 H ALA A 34 1.570 6.529 -1.042 1.00 0.15 H new ATOM 0 HA ALA A 34 4.308 6.292 -0.287 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.499 5.099 -2.449 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.022 4.610 -1.585 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.920 5.746 -2.951 1.00 0.20 H new ATOM 536 N ASN A 35 3.659 8.477 -2.668 1.00 0.20 N ATOM 537 CA ASN A 35 4.267 9.623 -3.394 1.00 0.25 C ATOM 538 C ASN A 35 4.758 10.657 -2.380 1.00 0.26 C ATOM 539 O ASN A 35 5.816 11.236 -2.529 1.00 0.33 O ATOM 540 CB ASN A 35 3.221 10.263 -4.309 1.00 0.29 C ATOM 541 CG ASN A 35 3.883 11.355 -5.150 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.633 12.527 -4.950 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.723 11.016 -6.088 1.00 1.23 N ATOM 0 H ASN A 35 2.673 8.310 -2.866 1.00 0.20 H new ATOM 0 HA ASN A 35 5.105 9.271 -3.995 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.778 9.507 -4.958 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.412 10.687 -3.714 1.00 0.29 H new ATOM 0 HD21 ASN A 35 5.171 11.735 -6.655 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.932 10.032 -6.254 1.00 1.23 H new ATOM 550 N ASP A 36 3.994 10.900 -1.349 1.00 0.26 N ATOM 551 CA ASP A 36 4.406 11.901 -0.326 1.00 0.30 C ATOM 552 C ASP A 36 5.723 11.465 0.313 1.00 0.32 C ATOM 553 O ASP A 36 6.472 12.272 0.826 1.00 0.45 O ATOM 554 CB ASP A 36 3.331 11.991 0.759 1.00 0.38 C ATOM 555 CG ASP A 36 2.073 12.643 0.184 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.186 13.304 -0.836 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.017 12.463 0.768 1.00 1.29 O ATOM 0 H ASP A 36 3.098 10.445 -1.172 1.00 0.26 H new ATOM 0 HA ASP A 36 4.533 12.873 -0.803 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.097 10.995 1.136 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.700 12.573 1.603 1.00 0.38 H new ATOM 562 N ASN A 37 6.006 10.189 0.299 1.00 0.33 N ATOM 563 CA ASN A 37 7.268 9.684 0.918 1.00 0.40 C ATOM 564 C ASN A 37 8.334 9.487 -0.161 1.00 0.42 C ATOM 565 O ASN A 37 9.381 8.925 0.091 1.00 0.59 O ATOM 566 CB ASN A 37 6.982 8.346 1.600 1.00 0.43 C ATOM 567 CG ASN A 37 6.112 8.584 2.834 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.211 9.614 3.473 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.246 7.677 3.191 1.00 0.59 N ATOM 0 H ASN A 37 5.414 9.470 -0.117 1.00 0.33 H new ATOM 0 HA ASN A 37 7.631 10.406 1.649 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.476 7.673 0.908 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.916 7.864 1.887 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.652 7.832 4.006 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.162 6.813 2.656 1.00 0.59 H new ATOM 576 N GLY A 38 8.091 9.951 -1.357 1.00 0.32 N ATOM 577 CA GLY A 38 9.109 9.792 -2.434 1.00 0.38 C ATOM 578 C GLY A 38 9.296 8.310 -2.756 1.00 0.39 C ATOM 579 O GLY A 38 10.390 7.867 -3.043 1.00 0.72 O ATOM 0 H GLY A 38 7.235 10.431 -1.634 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.793 10.331 -3.328 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.057 10.227 -2.118 1.00 0.38 H new ATOM 583 N VAL A 39 8.239 7.536 -2.709 1.00 0.24 N ATOM 584 CA VAL A 39 8.345 6.074 -3.007 1.00 0.22 C ATOM 585 C VAL A 39 7.657 5.774 -4.338 1.00 0.25 C ATOM 586 O VAL A 39 6.498 6.083 -4.532 1.00 0.40 O ATOM 587 CB VAL A 39 7.643 5.283 -1.901 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.745 3.783 -2.193 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.306 5.586 -0.557 1.00 0.32 C ATOM 0 H VAL A 39 7.300 7.858 -2.475 1.00 0.24 H new ATOM 0 HA VAL A 39 9.396 5.791 -3.062 1.00 0.22 H new ATOM 0 HB VAL A 39 6.593 5.572 -1.863 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.244 3.224 -1.403 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.270 3.565 -3.149 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.794 3.491 -2.235 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.806 5.023 0.231 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.357 5.299 -0.597 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.229 6.652 -0.345 1.00 0.32 H new ATOM 599 N ASP A 40 8.357 5.156 -5.250 1.00 0.27 N ATOM 600 CA ASP A 40 7.754 4.806 -6.569 1.00 0.29 C ATOM 601 C ASP A 40 8.281 3.434 -6.986 1.00 0.26 C ATOM 602 O ASP A 40 9.394 3.068 -6.669 1.00 0.36 O ATOM 603 CB ASP A 40 8.152 5.850 -7.613 1.00 0.39 C ATOM 604 CG ASP A 40 9.675 5.915 -7.713 1.00 0.66 C ATOM 605 OD1 ASP A 40 10.323 5.778 -6.689 1.00 1.21 O ATOM 606 OD2 ASP A 40 10.169 6.098 -8.814 1.00 1.33 O ATOM 0 H ASP A 40 9.331 4.876 -5.137 1.00 0.27 H new ATOM 0 HA ASP A 40 6.667 4.785 -6.492 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.724 5.593 -8.582 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.753 6.826 -7.337 1.00 0.39 H new ATOM 611 N GLY A 41 7.502 2.673 -7.695 1.00 0.20 N ATOM 612 CA GLY A 41 7.988 1.333 -8.122 1.00 0.22 C ATOM 613 C GLY A 41 6.842 0.530 -8.729 1.00 0.18 C ATOM 614 O GLY A 41 5.936 1.071 -9.332 1.00 0.26 O ATOM 0 H GLY A 41 6.558 2.916 -7.996 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.791 1.444 -8.851 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.404 0.799 -7.268 1.00 0.22 H new ATOM 618 N GLU A 42 6.878 -0.763 -8.558 1.00 0.13 N ATOM 619 CA GLU A 42 5.795 -1.631 -9.099 1.00 0.15 C ATOM 620 C GLU A 42 4.748 -1.833 -8.008 1.00 0.14 C ATOM 621 O GLU A 42 5.071 -2.150 -6.879 1.00 0.18 O ATOM 622 CB GLU A 42 6.383 -2.983 -9.494 1.00 0.21 C ATOM 623 CG GLU A 42 7.273 -2.812 -10.726 1.00 0.31 C ATOM 624 CD GLU A 42 7.907 -4.155 -11.088 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.742 -5.091 -10.323 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.546 -4.226 -12.125 1.00 1.98 O ATOM 0 H GLU A 42 7.618 -1.259 -8.062 1.00 0.13 H new ATOM 0 HA GLU A 42 5.340 -1.166 -9.974 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.963 -3.395 -8.668 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.582 -3.692 -9.706 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.684 -2.438 -11.564 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.049 -2.073 -10.527 1.00 0.31 H new ATOM 633 N TRP A 43 3.499 -1.644 -8.329 1.00 0.13 N ATOM 634 CA TRP A 43 2.420 -1.811 -7.312 1.00 0.11 C ATOM 635 C TRP A 43 1.742 -3.166 -7.485 1.00 0.11 C ATOM 636 O TRP A 43 1.451 -3.592 -8.584 1.00 0.13 O ATOM 637 CB TRP A 43 1.381 -0.704 -7.503 1.00 0.12 C ATOM 638 CG TRP A 43 1.934 0.582 -6.993 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.787 1.388 -7.664 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.692 1.215 -5.709 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.079 2.483 -6.870 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.426 2.420 -5.654 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.909 0.861 -4.598 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.384 3.248 -4.533 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.864 1.688 -3.468 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.601 2.880 -3.433 1.00 0.12 C ATOM 0 H TRP A 43 3.175 -1.379 -9.259 1.00 0.13 H new ATOM 0 HA TRP A 43 2.854 -1.753 -6.314 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.123 -0.610 -8.558 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.463 -0.955 -6.971 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.176 1.207 -8.655 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.700 3.243 -7.148 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.338 -0.055 -4.615 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.952 4.167 -4.514 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.258 1.406 -2.619 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.565 3.513 -2.559 1.00 0.12 H new ATOM 657 N THR A 44 1.476 -3.841 -6.398 1.00 0.10 N ATOM 658 CA THR A 44 0.799 -5.169 -6.470 1.00 0.10 C ATOM 659 C THR A 44 -0.262 -5.231 -5.372 1.00 0.11 C ATOM 660 O THR A 44 -0.127 -4.608 -4.337 1.00 0.22 O ATOM 661 CB THR A 44 1.831 -6.278 -6.252 1.00 0.12 C ATOM 662 OG1 THR A 44 2.361 -6.175 -4.938 1.00 0.22 O ATOM 663 CG2 THR A 44 2.961 -6.131 -7.273 1.00 0.22 C ATOM 0 H THR A 44 1.701 -3.526 -5.454 1.00 0.10 H new ATOM 0 HA THR A 44 0.333 -5.303 -7.446 1.00 0.10 H new ATOM 0 HB THR A 44 1.355 -7.250 -6.377 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.687 -5.263 -4.787 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.696 -6.921 -7.118 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.553 -6.208 -8.281 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.440 -5.160 -7.148 1.00 0.22 H new ATOM 671 N TYR A 45 -1.325 -5.964 -5.594 1.00 0.09 N ATOM 672 CA TYR A 45 -2.415 -6.054 -4.570 1.00 0.09 C ATOM 673 C TYR A 45 -2.841 -7.511 -4.380 1.00 0.10 C ATOM 674 O TYR A 45 -3.020 -8.250 -5.327 1.00 0.10 O ATOM 675 CB TYR A 45 -3.620 -5.231 -5.042 1.00 0.10 C ATOM 676 CG TYR A 45 -4.791 -5.469 -4.114 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.740 -5.010 -2.793 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.920 -6.164 -4.569 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.817 -5.240 -1.928 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.996 -6.397 -3.704 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.944 -5.935 -2.384 1.00 0.11 C ATOM 682 OH TYR A 45 -8.004 -6.166 -1.531 1.00 0.12 O ATOM 0 H TYR A 45 -1.486 -6.506 -6.443 1.00 0.09 H new ATOM 0 HA TYR A 45 -2.047 -5.665 -3.621 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.366 -4.171 -5.059 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.888 -5.511 -6.061 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.869 -4.478 -2.440 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.960 -6.520 -5.588 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.778 -4.882 -0.910 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.865 -6.933 -4.055 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.705 -6.660 -2.006 1.00 0.12 H new ATOM 692 N ASP A 46 -3.021 -7.913 -3.147 1.00 0.10 N ATOM 693 CA ASP A 46 -3.457 -9.310 -2.845 1.00 0.12 C ATOM 694 C ASP A 46 -4.875 -9.258 -2.273 1.00 0.13 C ATOM 695 O ASP A 46 -5.092 -8.809 -1.165 1.00 0.19 O ATOM 696 CB ASP A 46 -2.510 -9.914 -1.808 1.00 0.13 C ATOM 697 CG ASP A 46 -2.881 -11.376 -1.560 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.999 -11.746 -1.879 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.041 -12.102 -1.054 1.00 0.21 O ATOM 0 H ASP A 46 -2.882 -7.324 -2.326 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.440 -9.920 -3.748 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.480 -9.845 -2.158 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.569 -9.351 -0.877 1.00 0.13 H new ATOM 704 N ASP A 47 -5.844 -9.707 -3.020 1.00 0.17 N ATOM 705 CA ASP A 47 -7.253 -9.681 -2.533 1.00 0.20 C ATOM 706 C ASP A 47 -7.433 -10.667 -1.377 1.00 0.22 C ATOM 707 O ASP A 47 -8.246 -10.464 -0.497 1.00 0.31 O ATOM 708 CB ASP A 47 -8.192 -10.065 -3.678 1.00 0.26 C ATOM 709 CG ASP A 47 -9.640 -9.826 -3.252 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.871 -9.683 -2.062 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.495 -9.787 -4.122 1.00 1.16 O ATOM 0 H ASP A 47 -5.720 -10.094 -3.955 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.488 -8.676 -2.181 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.961 -9.476 -4.565 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.048 -11.112 -3.945 1.00 0.26 H new ATOM 716 N ALA A 48 -6.694 -11.742 -1.378 1.00 0.21 N ATOM 717 CA ALA A 48 -6.836 -12.748 -0.287 1.00 0.23 C ATOM 718 C ALA A 48 -6.382 -12.152 1.048 1.00 0.22 C ATOM 719 O ALA A 48 -6.986 -12.390 2.076 1.00 0.30 O ATOM 720 CB ALA A 48 -5.983 -13.974 -0.616 1.00 0.29 C ATOM 0 H ALA A 48 -5.997 -11.968 -2.088 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.884 -13.038 -0.204 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.084 -14.712 0.180 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.318 -14.408 -1.558 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.938 -13.677 -0.704 1.00 0.29 H new ATOM 726 N THR A 49 -5.320 -11.387 1.046 1.00 0.19 N ATOM 727 CA THR A 49 -4.816 -10.781 2.323 1.00 0.21 C ATOM 728 C THR A 49 -5.166 -9.293 2.370 1.00 0.18 C ATOM 729 O THR A 49 -4.857 -8.608 3.325 1.00 0.20 O ATOM 730 CB THR A 49 -3.294 -10.934 2.387 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.707 -10.262 1.283 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.924 -12.418 2.337 1.00 0.42 C ATOM 0 H THR A 49 -4.777 -11.154 0.215 1.00 0.19 H new ATOM 0 HA THR A 49 -5.282 -11.290 3.167 1.00 0.21 H new ATOM 0 HB THR A 49 -2.924 -10.501 3.317 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.732 -10.357 1.323 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.840 -12.524 2.383 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.375 -12.934 3.184 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.293 -12.854 1.408 1.00 0.42 H new ATOM 740 N LYS A 50 -5.802 -8.777 1.351 1.00 0.15 N ATOM 741 CA LYS A 50 -6.153 -7.327 1.364 1.00 0.14 C ATOM 742 C LYS A 50 -4.898 -6.531 1.721 1.00 0.13 C ATOM 743 O LYS A 50 -4.937 -5.592 2.493 1.00 0.16 O ATOM 744 CB LYS A 50 -7.248 -7.066 2.407 1.00 0.18 C ATOM 745 CG LYS A 50 -8.595 -7.665 1.941 1.00 0.29 C ATOM 746 CD LYS A 50 -8.737 -9.125 2.413 1.00 0.81 C ATOM 747 CE LYS A 50 -8.849 -9.200 3.951 1.00 1.46 C ATOM 748 NZ LYS A 50 -7.512 -9.512 4.529 1.00 2.16 N ATOM 0 H LYS A 50 -6.091 -9.291 0.519 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.524 -7.023 0.385 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.960 -7.504 3.363 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.357 -5.993 2.568 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -9.419 -7.069 2.334 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.661 -7.621 0.854 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.620 -9.574 1.958 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -7.877 -9.705 2.079 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.217 -8.253 4.347 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.569 -9.966 4.237 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -7.633 -10.016 5.431 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -6.979 -10.111 3.867 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -6.990 -8.628 4.693 1.00 2.16 H new ATOM 762 N THR A 51 -3.781 -6.933 1.176 1.00 0.11 N ATOM 763 CA THR A 51 -2.487 -6.248 1.479 1.00 0.11 C ATOM 764 C THR A 51 -1.877 -5.687 0.198 1.00 0.09 C ATOM 765 O THR A 51 -1.729 -6.376 -0.792 1.00 0.09 O ATOM 766 CB THR A 51 -1.519 -7.260 2.097 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.084 -7.776 3.294 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.189 -6.574 2.412 1.00 0.23 C ATOM 0 H THR A 51 -3.708 -7.716 0.526 1.00 0.11 H new ATOM 0 HA THR A 51 -2.669 -5.429 2.175 1.00 0.11 H new ATOM 0 HB THR A 51 -1.344 -8.074 1.394 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.974 -8.140 3.105 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.498 -7.297 2.852 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.242 -6.176 1.493 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.358 -5.759 3.116 1.00 0.23 H new ATOM 776 N PHE A 52 -1.487 -4.443 0.227 1.00 0.07 N ATOM 777 CA PHE A 52 -0.844 -3.814 -0.961 1.00 0.07 C ATOM 778 C PHE A 52 0.663 -3.852 -0.725 1.00 0.07 C ATOM 779 O PHE A 52 1.118 -3.589 0.369 1.00 0.09 O ATOM 780 CB PHE A 52 -1.290 -2.348 -1.073 1.00 0.07 C ATOM 781 CG PHE A 52 -2.634 -2.247 -1.753 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.810 -2.278 -0.997 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.699 -2.098 -3.144 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.053 -2.161 -1.633 1.00 0.09 C ATOM 785 CE2 PHE A 52 -3.940 -1.977 -3.777 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.116 -2.009 -3.023 1.00 0.09 C ATOM 0 H PHE A 52 -1.588 -3.827 1.034 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.120 -4.341 -1.874 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.346 -1.903 -0.079 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.549 -1.780 -1.635 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.760 -2.392 0.076 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.791 -2.077 -3.728 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.962 -2.188 -1.051 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -3.990 -1.859 -4.849 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.074 -1.916 -3.513 1.00 0.09 H new ATOM 796 N THR A 53 1.450 -4.164 -1.722 1.00 0.07 N ATOM 797 CA THR A 53 2.930 -4.201 -1.535 1.00 0.08 C ATOM 798 C THR A 53 3.572 -3.429 -2.680 1.00 0.09 C ATOM 799 O THR A 53 3.242 -3.622 -3.834 1.00 0.13 O ATOM 800 CB THR A 53 3.414 -5.652 -1.554 1.00 0.10 C ATOM 801 OG1 THR A 53 2.822 -6.359 -0.473 1.00 0.14 O ATOM 802 CG2 THR A 53 4.937 -5.688 -1.414 1.00 0.12 C ATOM 0 H THR A 53 1.129 -4.396 -2.662 1.00 0.07 H new ATOM 0 HA THR A 53 3.203 -3.753 -0.579 1.00 0.08 H new ATOM 0 HB THR A 53 3.128 -6.118 -2.497 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.129 -7.290 -0.484 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.279 -6.723 -1.428 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.391 -5.144 -2.242 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.227 -5.223 -0.472 1.00 0.12 H new ATOM 810 N VAL A 54 4.487 -2.557 -2.362 1.00 0.09 N ATOM 811 CA VAL A 54 5.173 -1.749 -3.416 1.00 0.10 C ATOM 812 C VAL A 54 6.685 -1.963 -3.285 1.00 0.11 C ATOM 813 O VAL A 54 7.235 -1.893 -2.201 1.00 0.11 O ATOM 814 CB VAL A 54 4.808 -0.265 -3.229 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.627 0.358 -2.092 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.077 0.498 -4.528 1.00 0.12 C ATOM 0 H VAL A 54 4.794 -2.366 -1.408 1.00 0.09 H new ATOM 0 HA VAL A 54 4.856 -2.059 -4.412 1.00 0.10 H new ATOM 0 HB VAL A 54 3.750 -0.199 -2.973 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.352 1.407 -1.978 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.423 -0.174 -1.163 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.689 0.284 -2.326 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.818 1.548 -4.393 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.133 0.415 -4.787 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.472 0.075 -5.330 1.00 0.12 H new ATOM 826 N THR A 55 7.354 -2.234 -4.378 1.00 0.12 N ATOM 827 CA THR A 55 8.833 -2.471 -4.331 1.00 0.14 C ATOM 828 C THR A 55 9.547 -1.428 -5.187 1.00 0.14 C ATOM 829 O THR A 55 9.234 -1.237 -6.345 1.00 0.18 O ATOM 830 CB THR A 55 9.130 -3.865 -4.893 1.00 0.18 C ATOM 831 OG1 THR A 55 8.463 -4.842 -4.108 1.00 0.29 O ATOM 832 CG2 THR A 55 10.638 -4.122 -4.866 1.00 0.21 C ATOM 0 H THR A 55 6.938 -2.302 -5.307 1.00 0.12 H new ATOM 0 HA THR A 55 9.182 -2.397 -3.301 1.00 0.14 H new ATOM 0 HB THR A 55 8.776 -3.924 -5.922 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.651 -5.734 -4.467 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.845 -5.114 -5.266 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.146 -3.372 -5.473 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.999 -4.062 -3.839 1.00 0.21 H new ATOM 840 N GLU A 56 10.499 -0.741 -4.617 1.00 0.13 N ATOM 841 CA GLU A 56 11.236 0.306 -5.378 1.00 0.15 C ATOM 842 C GLU A 56 12.405 -0.333 -6.128 1.00 0.18 C ATOM 843 O GLU A 56 12.273 -0.546 -7.321 1.00 1.12 O ATOM 844 CB GLU A 56 11.770 1.347 -4.393 1.00 0.18 C ATOM 845 CG GLU A 56 12.332 2.539 -5.164 1.00 0.22 C ATOM 846 CD GLU A 56 13.000 3.507 -4.185 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.997 3.215 -3.000 1.00 1.95 O ATOM 848 OE2 GLU A 56 13.506 4.520 -4.638 1.00 1.84 O ATOM 849 OXT GLU A 56 13.414 -0.598 -5.495 1.00 1.10 O ATOM 0 H GLU A 56 10.799 -0.862 -3.650 1.00 0.13 H new ATOM 0 HA GLU A 56 10.567 0.782 -6.096 1.00 0.15 H new ATOM 0 HB2 GLU A 56 10.972 1.675 -3.727 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.546 0.906 -3.768 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.054 2.199 -5.906 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.533 3.045 -5.706 1.00 0.22 H new TER 856 GLU A 56