USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 Single : A 1 VAL N :NH3+ -106:sc= -0.145 (180deg=-0.394) USER MOD Single : A 5 TYR OH : rot 124:sc= 0.939 USER MOD Single : A 8 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.851 K(o=0.85,f=-6.2!) USER MOD Single : A 14 TYR OH : rot 130:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0207 USER MOD Single : A 21 SER OG : rot 180:sc= 0.115 USER MOD Single : A 25 THR OG1 : rot 62:sc= 1.17 USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= -0.281 (180deg=-0.32) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0164 (180deg=-0.198) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 34 SER OG : rot -8:sc= 0.723 USER MOD Single : A 36 HIS : no HE2:sc= 0.253 K(o=0.25,f=-2.1!) USER MOD Single : A 40 LYS NZ :NH3+ -119:sc= 0.36 (180deg=-0.113) USER MOD Single : A 43 HIS : no HD1:sc= -0.229 K(o=-0.23,f=-0.81) USER MOD Single : A 50 ASN : amide:sc= 1.02 K(o=1,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= 0.144 K(o=0.14,f=-3.2!) USER MOD Single : A 64 LYS NZ :NH3+ -129:sc= 0.117 (180deg=-0.122) USER MOD Single : A 66 HIS : no HD1:sc= -0.161 K(o=-0.16,f=-0.67) USER MOD Single : A 67 SER OG : rot -54:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.415 12.282 6.187 1.00 0.00 N ATOM 2 CA VAL A 1 6.155 10.994 5.493 1.00 0.00 C ATOM 3 C VAL A 1 5.138 10.185 6.247 1.00 0.00 C ATOM 4 O VAL A 1 4.654 10.581 7.309 1.00 0.00 O ATOM 5 CB VAL A 1 7.445 10.201 5.258 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.316 10.971 4.241 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.191 9.898 6.578 1.00 0.00 C ATOM 0 H1 VAL A 1 5.962 13.057 5.661 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.024 12.242 7.150 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.440 12.449 6.236 1.00 0.00 H new ATOM 0 HA VAL A 1 5.745 11.222 4.509 1.00 0.00 H new ATOM 0 HB VAL A 1 7.201 9.223 4.842 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.239 10.420 4.062 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.771 11.080 3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.554 11.958 4.639 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.099 9.335 6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.454 10.834 7.071 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.547 9.311 7.233 1.00 0.00 H new ATOM 19 N ARG A 2 4.773 9.018 5.681 1.00 0.00 N ATOM 20 CA ARG A 2 3.842 8.105 6.274 1.00 0.00 C ATOM 21 C ARG A 2 4.463 6.763 6.083 1.00 0.00 C ATOM 22 O ARG A 2 5.353 6.596 5.244 1.00 0.00 O ATOM 23 CB ARG A 2 2.437 8.149 5.615 1.00 0.00 C ATOM 24 CG ARG A 2 2.436 8.070 4.073 1.00 0.00 C ATOM 25 CD ARG A 2 1.699 9.228 3.375 1.00 0.00 C ATOM 26 NE ARG A 2 0.210 9.031 3.433 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.619 9.686 4.303 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.138 10.579 5.216 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.962 9.438 4.248 1.00 0.00 N ATOM 0 H ARG A 2 5.137 8.700 4.783 1.00 0.00 H new ATOM 0 HA ARG A 2 3.667 8.359 7.320 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.843 7.323 6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.940 9.071 5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.468 8.049 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.977 7.129 3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.963 10.172 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.020 9.295 2.336 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.209 8.367 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.862 10.773 5.262 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.779 11.053 5.852 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.331 8.774 3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.596 9.917 4.888 1.00 0.00 H new ATOM 43 N ASP A 3 3.993 5.773 6.867 1.00 0.00 N ATOM 44 CA ASP A 3 4.330 4.387 6.737 1.00 0.00 C ATOM 45 C ASP A 3 2.923 3.913 6.724 1.00 0.00 C ATOM 46 O ASP A 3 2.107 4.491 7.448 1.00 0.00 O ATOM 47 CB ASP A 3 5.047 3.747 7.958 1.00 0.00 C ATOM 48 CG ASP A 3 6.297 4.545 8.330 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.220 4.637 7.480 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.346 5.072 9.475 1.00 0.00 O ATOM 0 H ASP A 3 3.343 5.950 7.633 1.00 0.00 H new ATOM 0 HA ASP A 3 5.012 4.163 5.917 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.366 3.711 8.808 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.322 2.718 7.726 1.00 0.00 H new ATOM 55 N GLY A 4 2.559 2.957 5.856 1.00 0.00 N ATOM 56 CA GLY A 4 1.199 2.516 5.859 1.00 0.00 C ATOM 57 C GLY A 4 1.221 1.219 5.163 1.00 0.00 C ATOM 58 O GLY A 4 2.283 0.743 4.759 1.00 0.00 O ATOM 0 H GLY A 4 3.173 2.505 5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.819 2.413 6.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.551 3.228 5.348 1.00 0.00 H new ATOM 62 N TYR A 5 0.017 0.674 4.903 1.00 0.00 N ATOM 63 CA TYR A 5 -0.154 -0.306 3.870 1.00 0.00 C ATOM 64 C TYR A 5 -0.315 0.548 2.653 1.00 0.00 C ATOM 65 O TYR A 5 -0.960 1.587 2.751 1.00 0.00 O ATOM 66 CB TYR A 5 -1.422 -1.161 4.035 1.00 0.00 C ATOM 67 CG TYR A 5 -1.307 -2.022 5.256 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.748 -1.566 6.512 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.778 -3.317 5.148 1.00 0.00 C ATOM 70 CE1 TYR A 5 -1.703 -2.405 7.632 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.745 -4.159 6.263 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.235 -3.717 7.499 1.00 0.00 C ATOM 73 OH TYR A 5 -1.345 -4.622 8.575 1.00 0.00 O ATOM 0 H TYR A 5 -0.838 0.911 5.407 1.00 0.00 H new ATOM 0 HA TYR A 5 0.673 -1.016 3.856 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.297 -0.516 4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.567 -1.785 3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.125 -0.559 6.613 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.395 -3.664 4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.028 -2.041 8.595 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.340 -5.156 6.171 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.835 -5.419 8.283 1.00 0.00 H new ATOM 83 N ILE A 6 0.293 0.188 1.504 1.00 0.00 N ATOM 84 CA ILE A 6 0.134 0.963 0.301 1.00 0.00 C ATOM 85 C ILE A 6 -1.054 0.379 -0.422 1.00 0.00 C ATOM 86 O ILE A 6 -1.285 -0.848 -0.405 1.00 0.00 O ATOM 87 CB ILE A 6 1.399 1.164 -0.539 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.216 2.264 -1.625 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.914 -0.173 -1.087 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.479 2.583 -2.429 1.00 0.00 C ATOM 0 H ILE A 6 0.891 -0.633 1.405 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.061 2.005 0.553 1.00 0.00 H new ATOM 0 HB ILE A 6 2.183 1.546 0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.433 1.949 -2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.868 3.177 -1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.813 -0.001 -1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.148 -0.840 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.148 -0.629 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.258 3.359 -3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.261 2.932 -1.755 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.819 1.685 -2.944 1.00 0.00 H new ATOM 102 N ALA A 7 -1.822 1.330 -1.003 1.00 0.00 N ATOM 103 CA ALA A 7 -3.055 1.168 -1.703 1.00 0.00 C ATOM 104 C ALA A 7 -2.819 1.495 -3.139 1.00 0.00 C ATOM 105 O ALA A 7 -1.695 1.534 -3.632 1.00 0.00 O ATOM 106 CB ALA A 7 -4.147 2.153 -1.230 1.00 0.00 C ATOM 0 H ALA A 7 -1.541 2.310 -0.974 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.388 0.145 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.062 1.982 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.344 1.996 -0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.807 3.176 -1.388 1.00 0.00 H new ATOM 112 N GLN A 8 -3.938 1.787 -3.812 1.00 0.00 N ATOM 113 CA GLN A 8 -4.064 2.235 -5.153 1.00 0.00 C ATOM 114 C GLN A 8 -5.089 3.303 -4.883 1.00 0.00 C ATOM 115 O GLN A 8 -5.682 3.237 -3.802 1.00 0.00 O ATOM 116 CB GLN A 8 -4.723 1.171 -6.063 1.00 0.00 C ATOM 117 CG GLN A 8 -3.967 -0.163 -6.078 1.00 0.00 C ATOM 118 CD GLN A 8 -4.847 -1.184 -6.795 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.011 -1.104 -8.016 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.459 -2.129 -6.023 1.00 0.00 N ATOM 0 H GLN A 8 -4.850 1.698 -3.364 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.129 2.504 -5.645 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.745 0.998 -5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.783 1.559 -7.080 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.011 -0.055 -6.590 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.750 -0.491 -5.062 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.291 -2.153 -5.017 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.085 -2.811 -6.452 1.00 0.00 H new ATOM 129 N PRO A 9 -5.354 4.247 -5.773 1.00 0.00 N ATOM 130 CA PRO A 9 -6.484 5.150 -5.645 1.00 0.00 C ATOM 131 C PRO A 9 -7.776 4.371 -5.753 1.00 0.00 C ATOM 132 O PRO A 9 -7.774 3.338 -6.422 1.00 0.00 O ATOM 133 CB PRO A 9 -6.346 6.092 -6.854 1.00 0.00 C ATOM 134 CG PRO A 9 -4.841 6.119 -7.147 1.00 0.00 C ATOM 135 CD PRO A 9 -4.385 4.705 -6.769 1.00 0.00 C ATOM 0 HA PRO A 9 -6.498 5.679 -4.692 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.911 5.724 -7.711 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.724 7.089 -6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.639 6.341 -8.195 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.329 6.879 -6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.373 4.048 -7.639 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.374 4.712 -6.362 1.00 0.00 H new ATOM 143 N GLU A 10 -8.899 4.793 -5.137 1.00 0.00 N ATOM 144 CA GLU A 10 -9.099 6.025 -4.409 1.00 0.00 C ATOM 145 C GLU A 10 -8.711 5.786 -2.985 1.00 0.00 C ATOM 146 O GLU A 10 -7.857 6.471 -2.431 1.00 0.00 O ATOM 147 CB GLU A 10 -10.576 6.465 -4.480 1.00 0.00 C ATOM 148 CG GLU A 10 -10.894 7.200 -5.793 1.00 0.00 C ATOM 149 CD GLU A 10 -12.391 7.484 -5.867 1.00 0.00 C ATOM 150 OE1 GLU A 10 -12.883 8.293 -5.038 1.00 0.00 O ATOM 151 OE2 GLU A 10 -13.064 6.884 -6.749 1.00 0.00 O ATOM 0 H GLU A 10 -9.745 4.224 -5.147 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.490 6.816 -4.847 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.220 5.590 -4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.802 7.116 -3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.333 8.133 -5.845 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.585 6.595 -6.645 1.00 0.00 H new ATOM 158 N ASN A 11 -9.322 4.761 -2.384 1.00 0.00 N ATOM 159 CA ASN A 11 -8.991 4.206 -1.119 1.00 0.00 C ATOM 160 C ASN A 11 -9.060 2.838 -1.680 1.00 0.00 C ATOM 161 O ASN A 11 -9.984 2.594 -2.458 1.00 0.00 O ATOM 162 CB ASN A 11 -10.109 4.345 -0.052 1.00 0.00 C ATOM 163 CG ASN A 11 -9.751 3.561 1.213 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.609 3.132 1.413 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.744 3.411 2.134 1.00 0.00 N ATOM 0 H ASN A 11 -10.111 4.283 -2.819 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.111 4.596 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.254 5.397 0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.053 3.980 -0.457 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.554 2.934 3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.677 3.775 1.942 1.00 0.00 H new ATOM 172 N CYS A 12 -8.100 1.974 -1.361 1.00 0.00 N ATOM 173 CA CYS A 12 -8.080 0.620 -1.824 1.00 0.00 C ATOM 174 C CYS A 12 -7.015 0.027 -0.971 1.00 0.00 C ATOM 175 O CYS A 12 -6.596 0.645 0.006 1.00 0.00 O ATOM 176 CB CYS A 12 -7.746 0.454 -3.339 1.00 0.00 C ATOM 177 SG CYS A 12 -9.207 0.396 -4.406 1.00 0.00 S ATOM 0 H CYS A 12 -7.309 2.214 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.059 0.148 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.110 1.281 -3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.170 -0.461 -3.477 1.00 0.00 H new ATOM 182 N VAL A 13 -6.550 -1.176 -1.348 1.00 0.00 N ATOM 183 CA VAL A 13 -5.367 -1.803 -0.876 1.00 0.00 C ATOM 184 C VAL A 13 -4.731 -2.060 -2.204 1.00 0.00 C ATOM 185 O VAL A 13 -5.410 -2.001 -3.235 1.00 0.00 O ATOM 186 CB VAL A 13 -5.591 -3.120 -0.136 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.832 -2.817 1.347 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.770 -3.925 -0.728 1.00 0.00 C ATOM 0 H VAL A 13 -7.042 -1.748 -2.034 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.816 -1.214 -0.144 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.702 -3.740 -0.251 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.994 -3.750 1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.963 -2.304 1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.711 -2.181 1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.893 -4.854 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.684 -3.336 -0.657 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.566 -4.154 -1.774 1.00 0.00 H new ATOM 198 N TYR A 14 -3.419 -2.378 -2.217 1.00 0.00 N ATOM 199 CA TYR A 14 -2.796 -3.007 -3.360 1.00 0.00 C ATOM 200 C TYR A 14 -3.152 -4.463 -3.238 1.00 0.00 C ATOM 201 O TYR A 14 -4.112 -4.825 -2.567 1.00 0.00 O ATOM 202 CB TYR A 14 -1.252 -2.775 -3.425 1.00 0.00 C ATOM 203 CG TYR A 14 -0.845 -2.085 -4.706 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.155 -2.635 -5.965 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.144 -0.869 -4.662 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.799 -1.969 -7.145 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.213 -0.198 -5.836 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.119 -0.746 -7.082 1.00 0.00 C ATOM 209 OH TYR A 14 0.220 -0.069 -8.274 1.00 0.00 O ATOM 0 H TYR A 14 -2.785 -2.202 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.156 -2.574 -4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.938 -2.174 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.736 -3.732 -3.347 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.673 -3.581 -6.021 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.124 -0.445 -3.706 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.049 -2.399 -8.104 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.744 0.741 -5.782 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.071 0.865 -8.214 1.00 0.00 H new ATOM 219 N HIS A 15 -2.401 -5.367 -3.863 1.00 0.00 N ATOM 220 CA HIS A 15 -2.518 -6.752 -3.534 1.00 0.00 C ATOM 221 C HIS A 15 -1.073 -7.051 -3.535 1.00 0.00 C ATOM 222 O HIS A 15 -0.279 -6.205 -3.947 1.00 0.00 O ATOM 223 CB HIS A 15 -3.296 -7.630 -4.537 1.00 0.00 C ATOM 224 CG HIS A 15 -4.784 -7.499 -4.347 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.526 -6.465 -4.858 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.621 -8.253 -3.594 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.774 -6.596 -4.428 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.858 -7.673 -3.660 1.00 0.00 N ATOM 0 H HIS A 15 -1.718 -5.152 -4.589 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.090 -6.956 -2.629 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.032 -7.343 -5.555 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.003 -8.673 -4.413 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.360 -9.145 -3.044 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.591 -5.931 -4.666 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.701 -8.012 -3.197 1.00 0.00 H new ATOM 237 N CYS A 16 -0.705 -8.233 -3.037 1.00 0.00 N ATOM 238 CA CYS A 16 0.642 -8.611 -2.777 1.00 0.00 C ATOM 239 C CYS A 16 0.606 -9.923 -3.456 1.00 0.00 C ATOM 240 O CYS A 16 -0.478 -10.482 -3.640 1.00 0.00 O ATOM 241 CB CYS A 16 0.898 -8.786 -1.250 1.00 0.00 C ATOM 242 SG CYS A 16 2.470 -9.562 -0.750 1.00 0.00 S ATOM 0 H CYS A 16 -1.378 -8.963 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 16 1.412 -7.910 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.844 -7.802 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.082 -9.379 -0.837 1.00 0.00 H new ATOM 247 N PHE A 17 1.776 -10.447 -3.838 1.00 0.00 N ATOM 248 CA PHE A 17 1.927 -11.796 -4.272 1.00 0.00 C ATOM 249 C PHE A 17 2.693 -12.277 -3.076 1.00 0.00 C ATOM 250 O PHE A 17 3.784 -11.731 -2.932 1.00 0.00 O ATOM 251 CB PHE A 17 2.817 -11.909 -5.543 1.00 0.00 C ATOM 252 CG PHE A 17 2.362 -10.997 -6.666 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.001 -10.807 -6.978 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.325 -10.305 -7.426 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.616 -9.935 -8.004 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.943 -9.434 -8.453 1.00 0.00 C ATOM 257 CZ PHE A 17 1.586 -9.249 -8.742 1.00 0.00 C ATOM 0 H PHE A 17 2.647 -9.916 -3.846 1.00 0.00 H new ATOM 0 HA PHE A 17 1.008 -12.317 -4.540 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.847 -11.668 -5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.810 -12.941 -5.894 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.246 -11.340 -6.419 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.374 -10.449 -7.213 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.431 -9.792 -8.226 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.694 -8.906 -9.021 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.288 -8.577 -9.534 1.00 0.00 H new ATOM 267 N PRO A 18 2.225 -13.152 -2.178 1.00 0.00 N ATOM 268 CA PRO A 18 2.809 -13.291 -0.848 1.00 0.00 C ATOM 269 C PRO A 18 4.289 -13.602 -0.798 1.00 0.00 C ATOM 270 O PRO A 18 4.687 -14.749 -0.997 1.00 0.00 O ATOM 271 CB PRO A 18 1.968 -14.405 -0.218 1.00 0.00 C ATOM 272 CG PRO A 18 0.556 -14.091 -0.724 1.00 0.00 C ATOM 273 CD PRO A 18 0.798 -13.497 -2.120 1.00 0.00 C ATOM 0 HA PRO A 18 2.776 -12.339 -0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.301 -15.393 -0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.021 -14.386 0.871 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.062 -14.988 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.044 -13.385 -0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.539 -14.215 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.178 -12.615 -2.281 1.00 0.00 H new ATOM 281 N GLY A 19 5.110 -12.569 -0.526 1.00 0.00 N ATOM 282 CA GLY A 19 6.535 -12.620 -0.581 1.00 0.00 C ATOM 283 C GLY A 19 6.768 -11.151 -0.682 1.00 0.00 C ATOM 284 O GLY A 19 5.808 -10.387 -0.541 1.00 0.00 O ATOM 0 H GLY A 19 4.757 -11.651 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.983 -13.066 0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.912 -13.174 -1.440 1.00 0.00 H new ATOM 288 N SER A 20 8.018 -10.702 -0.914 1.00 0.00 N ATOM 289 CA SER A 20 8.307 -9.294 -0.977 1.00 0.00 C ATOM 290 C SER A 20 8.217 -8.817 -2.398 1.00 0.00 C ATOM 291 O SER A 20 7.925 -7.646 -2.624 1.00 0.00 O ATOM 292 CB SER A 20 9.726 -8.997 -0.434 1.00 0.00 C ATOM 293 OG SER A 20 10.667 -9.960 -0.913 1.00 0.00 O ATOM 0 H SER A 20 8.826 -11.308 -1.058 1.00 0.00 H new ATOM 0 HA SER A 20 7.575 -8.771 -0.361 1.00 0.00 H new ATOM 0 HB2 SER A 20 10.035 -7.997 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.712 -9.007 0.656 1.00 0.00 H new ATOM 0 HG SER A 20 11.557 -9.752 -0.559 1.00 0.00 H new ATOM 299 N SER A 21 8.493 -9.715 -3.373 1.00 0.00 N ATOM 300 CA SER A 21 8.827 -9.449 -4.749 1.00 0.00 C ATOM 301 C SER A 21 8.053 -8.340 -5.419 1.00 0.00 C ATOM 302 O SER A 21 8.616 -7.308 -5.789 1.00 0.00 O ATOM 303 CB SER A 21 8.716 -10.757 -5.569 1.00 0.00 C ATOM 304 OG SER A 21 9.176 -11.855 -4.779 1.00 0.00 O ATOM 0 H SER A 21 8.481 -10.716 -3.179 1.00 0.00 H new ATOM 0 HA SER A 21 9.852 -9.079 -4.726 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.682 -10.922 -5.873 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.308 -10.678 -6.481 1.00 0.00 H new ATOM 0 HG SER A 21 9.104 -12.684 -5.297 1.00 0.00 H new ATOM 310 N GLY A 22 6.721 -8.515 -5.566 1.00 0.00 N ATOM 311 CA GLY A 22 5.897 -7.556 -6.265 1.00 0.00 C ATOM 312 C GLY A 22 5.762 -6.299 -5.465 1.00 0.00 C ATOM 313 O GLY A 22 5.912 -5.200 -5.994 1.00 0.00 O ATOM 0 H GLY A 22 6.211 -9.320 -5.202 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.336 -7.330 -7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.912 -7.983 -6.452 1.00 0.00 H new ATOM 317 N CYS A 23 5.495 -6.434 -4.148 1.00 0.00 N ATOM 318 CA CYS A 23 5.218 -5.310 -3.281 1.00 0.00 C ATOM 319 C CYS A 23 6.393 -4.409 -3.154 1.00 0.00 C ATOM 320 O CYS A 23 6.244 -3.196 -3.250 1.00 0.00 O ATOM 321 CB CYS A 23 4.855 -5.691 -1.828 1.00 0.00 C ATOM 322 SG CYS A 23 3.179 -6.326 -1.678 1.00 0.00 S ATOM 0 H CYS A 23 5.470 -7.336 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 23 4.366 -4.834 -3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.558 -6.442 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.967 -4.816 -1.188 1.00 0.00 H new ATOM 327 N ASP A 24 7.596 -4.973 -2.937 1.00 0.00 N ATOM 328 CA ASP A 24 8.776 -4.165 -2.747 1.00 0.00 C ATOM 329 C ASP A 24 9.113 -3.476 -4.048 1.00 0.00 C ATOM 330 O ASP A 24 9.496 -2.312 -4.055 1.00 0.00 O ATOM 331 CB ASP A 24 9.988 -4.967 -2.205 1.00 0.00 C ATOM 332 CG ASP A 24 11.048 -4.019 -1.635 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.699 -3.230 -0.716 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.212 -4.068 -2.110 1.00 0.00 O ATOM 0 H ASP A 24 7.758 -5.979 -2.892 1.00 0.00 H new ATOM 0 HA ASP A 24 8.553 -3.424 -1.979 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.657 -5.659 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.421 -5.567 -3.005 1.00 0.00 H new ATOM 339 N THR A 25 8.897 -4.147 -5.198 1.00 0.00 N ATOM 340 CA THR A 25 9.062 -3.529 -6.498 1.00 0.00 C ATOM 341 C THR A 25 8.118 -2.356 -6.657 1.00 0.00 C ATOM 342 O THR A 25 8.557 -1.266 -7.028 1.00 0.00 O ATOM 343 CB THR A 25 8.844 -4.508 -7.632 1.00 0.00 C ATOM 344 OG1 THR A 25 9.673 -5.652 -7.458 1.00 0.00 O ATOM 345 CG2 THR A 25 9.187 -3.866 -8.994 1.00 0.00 C ATOM 0 H THR A 25 8.606 -5.124 -5.235 1.00 0.00 H new ATOM 0 HA THR A 25 10.093 -3.180 -6.549 1.00 0.00 H new ATOM 0 HB THR A 25 7.792 -4.795 -7.620 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.429 -6.109 -6.626 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.021 -4.592 -9.790 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.550 -2.996 -9.157 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.232 -3.556 -8.997 1.00 0.00 H new ATOM 353 N LEU A 26 6.812 -2.540 -6.332 1.00 0.00 N ATOM 354 CA LEU A 26 5.805 -1.499 -6.424 1.00 0.00 C ATOM 355 C LEU A 26 6.142 -0.368 -5.497 1.00 0.00 C ATOM 356 O LEU A 26 6.043 0.805 -5.845 1.00 0.00 O ATOM 357 CB LEU A 26 4.392 -1.993 -6.037 1.00 0.00 C ATOM 358 CG LEU A 26 3.777 -2.978 -7.052 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.597 -3.738 -6.418 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.377 -2.282 -8.369 1.00 0.00 C ATOM 0 H LEU A 26 6.445 -3.431 -5.998 1.00 0.00 H new ATOM 0 HA LEU A 26 5.800 -1.182 -7.467 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.441 -2.475 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.732 -1.132 -5.935 1.00 0.00 H new ATOM 0 HG LEU A 26 4.543 -3.707 -7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.175 -4.429 -7.148 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.948 -4.297 -5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.832 -3.027 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.949 -3.015 -9.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.640 -1.506 -8.161 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.259 -1.832 -8.825 1.00 0.00 H new ATOM 372 N CYS A 27 6.591 -0.715 -4.278 1.00 0.00 N ATOM 373 CA CYS A 27 6.974 0.233 -3.264 1.00 0.00 C ATOM 374 C CYS A 27 8.113 1.090 -3.749 1.00 0.00 C ATOM 375 O CYS A 27 8.062 2.313 -3.615 1.00 0.00 O ATOM 376 CB CYS A 27 7.380 -0.451 -1.936 1.00 0.00 C ATOM 377 SG CYS A 27 7.278 0.677 -0.524 1.00 0.00 S ATOM 0 H CYS A 27 6.693 -1.686 -3.983 1.00 0.00 H new ATOM 0 HA CYS A 27 6.098 0.851 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.733 -1.310 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.398 -0.831 -2.022 1.00 0.00 H new ATOM 382 N LYS A 28 9.142 0.464 -4.371 1.00 0.00 N ATOM 383 CA LYS A 28 10.324 1.172 -4.820 1.00 0.00 C ATOM 384 C LYS A 28 9.990 2.104 -5.956 1.00 0.00 C ATOM 385 O LYS A 28 10.469 3.236 -5.992 1.00 0.00 O ATOM 386 CB LYS A 28 11.475 0.248 -5.300 1.00 0.00 C ATOM 387 CG LYS A 28 12.178 -0.512 -4.158 1.00 0.00 C ATOM 388 CD LYS A 28 13.438 -1.288 -4.591 1.00 0.00 C ATOM 389 CE LYS A 28 13.220 -2.379 -5.654 1.00 0.00 C ATOM 390 NZ LYS A 28 12.341 -3.462 -5.159 1.00 0.00 N ATOM 0 H LYS A 28 9.158 -0.537 -4.565 1.00 0.00 H new ATOM 0 HA LYS A 28 10.669 1.715 -3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.076 -0.474 -6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.213 0.848 -5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.454 0.200 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.470 -1.212 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.167 -0.574 -4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.878 -1.751 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.781 -1.934 -6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.183 -2.798 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.095 -4.096 -5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.837 -4.002 -4.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.473 -3.050 -4.762 1.00 0.00 H new ATOM 404 N GLU A 29 9.156 1.651 -6.922 1.00 0.00 N ATOM 405 CA GLU A 29 8.852 2.451 -8.089 1.00 0.00 C ATOM 406 C GLU A 29 7.871 3.550 -7.767 1.00 0.00 C ATOM 407 O GLU A 29 7.888 4.589 -8.427 1.00 0.00 O ATOM 408 CB GLU A 29 8.357 1.631 -9.310 1.00 0.00 C ATOM 409 CG GLU A 29 7.022 0.902 -9.107 1.00 0.00 C ATOM 410 CD GLU A 29 6.712 -0.001 -10.299 1.00 0.00 C ATOM 411 OE1 GLU A 29 7.529 -0.919 -10.576 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.649 0.210 -10.939 1.00 0.00 O ATOM 0 H GLU A 29 8.695 0.741 -6.899 1.00 0.00 H new ATOM 0 HA GLU A 29 9.805 2.893 -8.381 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.261 2.302 -10.164 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.119 0.896 -9.567 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.062 0.307 -8.195 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.221 1.630 -8.978 1.00 0.00 H new ATOM 419 N LYS A 30 7.002 3.370 -6.740 1.00 0.00 N ATOM 420 CA LYS A 30 6.117 4.422 -6.281 1.00 0.00 C ATOM 421 C LYS A 30 6.920 5.394 -5.469 1.00 0.00 C ATOM 422 O LYS A 30 6.851 6.601 -5.701 1.00 0.00 O ATOM 423 CB LYS A 30 4.912 3.925 -5.436 1.00 0.00 C ATOM 424 CG LYS A 30 3.637 3.686 -6.270 1.00 0.00 C ATOM 425 CD LYS A 30 3.726 2.548 -7.301 1.00 0.00 C ATOM 426 CE LYS A 30 2.558 2.508 -8.295 1.00 0.00 C ATOM 427 NZ LYS A 30 2.545 3.713 -9.159 1.00 0.00 N ATOM 0 H LYS A 30 6.910 2.494 -6.225 1.00 0.00 H new ATOM 0 HA LYS A 30 5.688 4.882 -7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.188 2.998 -4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.696 4.657 -4.658 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.813 3.473 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.388 4.609 -6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.658 2.648 -7.857 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.771 1.596 -6.772 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.635 1.614 -8.914 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.616 2.438 -7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.919 3.550 -9.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.198 4.528 -8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.509 3.908 -9.497 1.00 0.00 H new ATOM 441 N GLY A 31 7.713 4.888 -4.506 1.00 0.00 N ATOM 442 CA GLY A 31 8.690 5.698 -3.823 1.00 0.00 C ATOM 443 C GLY A 31 8.484 5.630 -2.348 1.00 0.00 C ATOM 444 O GLY A 31 8.421 6.663 -1.683 1.00 0.00 O ATOM 0 H GLY A 31 7.682 3.917 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.694 5.355 -4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.614 6.732 -4.160 1.00 0.00 H new ATOM 448 N GLY A 32 8.401 4.399 -1.794 1.00 0.00 N ATOM 449 CA GLY A 32 8.629 4.148 -0.390 1.00 0.00 C ATOM 450 C GLY A 32 9.969 3.485 -0.330 1.00 0.00 C ATOM 451 O GLY A 32 10.349 2.766 -1.255 1.00 0.00 O ATOM 0 H GLY A 32 8.172 3.561 -2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.621 5.075 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.852 3.508 0.028 1.00 0.00 H new ATOM 455 N THR A 33 10.744 3.726 0.753 1.00 0.00 N ATOM 456 CA THR A 33 12.148 3.393 0.798 1.00 0.00 C ATOM 457 C THR A 33 12.352 2.022 1.393 1.00 0.00 C ATOM 458 O THR A 33 13.477 1.533 1.518 1.00 0.00 O ATOM 459 CB THR A 33 12.945 4.410 1.607 1.00 0.00 C ATOM 460 OG1 THR A 33 12.430 4.555 2.928 1.00 0.00 O ATOM 461 CG2 THR A 33 12.862 5.780 0.903 1.00 0.00 C ATOM 0 H THR A 33 10.394 4.157 1.609 1.00 0.00 H new ATOM 0 HA THR A 33 12.510 3.406 -0.230 1.00 0.00 H new ATOM 0 HB THR A 33 13.974 4.056 1.673 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.966 5.213 3.418 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.429 6.517 1.473 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.278 5.699 -0.101 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.820 6.094 0.839 1.00 0.00 H new ATOM 469 N SER A 34 11.272 1.372 1.843 1.00 0.00 N ATOM 470 CA SER A 34 11.346 0.026 2.307 1.00 0.00 C ATOM 471 C SER A 34 9.918 -0.331 2.165 1.00 0.00 C ATOM 472 O SER A 34 9.082 0.575 2.084 1.00 0.00 O ATOM 473 CB SER A 34 11.788 -0.153 3.779 1.00 0.00 C ATOM 474 OG SER A 34 13.011 0.534 4.015 1.00 0.00 O ATOM 0 H SER A 34 10.339 1.781 1.886 1.00 0.00 H new ATOM 0 HA SER A 34 12.086 -0.568 1.771 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.015 0.227 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.909 -1.213 4.003 1.00 0.00 H new ATOM 0 HG SER A 34 13.372 0.861 3.165 1.00 0.00 H new ATOM 480 N GLY A 35 9.595 -1.629 2.113 1.00 0.00 N ATOM 481 CA GLY A 35 8.261 -2.025 1.841 1.00 0.00 C ATOM 482 C GLY A 35 8.312 -3.446 2.194 1.00 0.00 C ATOM 483 O GLY A 35 9.403 -3.995 2.347 1.00 0.00 O ATOM 0 H GLY A 35 10.252 -2.396 2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.537 -1.476 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.990 -1.869 0.797 1.00 0.00 H new ATOM 487 N HIS A 36 7.131 -4.052 2.373 1.00 0.00 N ATOM 488 CA HIS A 36 6.993 -5.374 2.899 1.00 0.00 C ATOM 489 C HIS A 36 5.652 -5.757 2.349 1.00 0.00 C ATOM 490 O HIS A 36 5.207 -5.195 1.348 1.00 0.00 O ATOM 491 CB HIS A 36 7.004 -5.462 4.452 1.00 0.00 C ATOM 492 CG HIS A 36 8.273 -4.950 5.090 1.00 0.00 C ATOM 493 ND1 HIS A 36 8.380 -3.715 5.677 1.00 0.00 N ATOM 494 CD2 HIS A 36 9.480 -5.551 5.211 1.00 0.00 C ATOM 495 CE1 HIS A 36 9.616 -3.574 6.136 1.00 0.00 C ATOM 496 NE2 HIS A 36 10.305 -4.675 5.866 1.00 0.00 N ATOM 0 H HIS A 36 6.240 -3.610 2.145 1.00 0.00 H new ATOM 0 HA HIS A 36 7.826 -6.020 2.621 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.159 -4.895 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.855 -6.501 4.747 1.00 0.00 H new ATOM 0 HD1 HIS A 36 7.635 -3.022 5.748 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.743 -6.537 4.857 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.000 -2.703 6.647 1.00 0.00 H new ATOM 505 N CYS A 37 4.936 -6.692 2.986 1.00 0.00 N ATOM 506 CA CYS A 37 3.708 -7.230 2.492 1.00 0.00 C ATOM 507 C CYS A 37 3.053 -7.400 3.816 1.00 0.00 C ATOM 508 O CYS A 37 3.742 -7.359 4.840 1.00 0.00 O ATOM 509 CB CYS A 37 3.916 -8.583 1.751 1.00 0.00 C ATOM 510 SG CYS A 37 2.416 -9.512 1.276 1.00 0.00 S ATOM 0 H CYS A 37 5.221 -7.091 3.880 1.00 0.00 H new ATOM 0 HA CYS A 37 3.170 -6.639 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.493 -8.388 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.525 -9.226 2.386 1.00 0.00 H new ATOM 515 N GLY A 38 1.721 -7.540 3.845 1.00 0.00 N ATOM 516 CA GLY A 38 1.004 -7.633 5.067 1.00 0.00 C ATOM 517 C GLY A 38 -0.373 -7.716 4.523 1.00 0.00 C ATOM 518 O GLY A 38 -0.550 -7.823 3.307 1.00 0.00 O ATOM 0 H GLY A 38 1.137 -7.589 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.280 -8.511 5.651 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.151 -6.764 5.709 1.00 0.00 H new ATOM 522 N PHE A 39 -1.380 -7.664 5.408 1.00 0.00 N ATOM 523 CA PHE A 39 -2.761 -7.782 5.070 1.00 0.00 C ATOM 524 C PHE A 39 -3.253 -6.658 5.916 1.00 0.00 C ATOM 525 O PHE A 39 -2.699 -6.464 7.008 1.00 0.00 O ATOM 526 CB PHE A 39 -3.323 -9.149 5.555 1.00 0.00 C ATOM 527 CG PHE A 39 -4.719 -9.474 5.087 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.843 -8.911 5.710 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.920 -10.441 4.083 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.137 -9.303 5.343 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.210 -10.836 3.713 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.321 -10.272 4.350 1.00 0.00 C ATOM 0 H PHE A 39 -1.224 -7.533 6.407 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.023 -7.742 4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.652 -9.939 5.219 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.310 -9.162 6.645 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.709 -8.167 6.481 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.066 -10.884 3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.993 -8.857 5.827 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.348 -11.575 2.937 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.318 -10.584 4.076 1.00 0.00 H new ATOM 542 N LYS A 40 -4.249 -5.887 5.431 1.00 0.00 N ATOM 543 CA LYS A 40 -4.824 -4.811 6.188 1.00 0.00 C ATOM 544 C LYS A 40 -6.207 -5.295 6.458 1.00 0.00 C ATOM 545 O LYS A 40 -7.046 -5.369 5.560 1.00 0.00 O ATOM 546 CB LYS A 40 -4.858 -3.450 5.447 1.00 0.00 C ATOM 547 CG LYS A 40 -5.208 -2.252 6.356 1.00 0.00 C ATOM 548 CD LYS A 40 -6.709 -2.011 6.606 1.00 0.00 C ATOM 549 CE LYS A 40 -6.957 -0.943 7.682 1.00 0.00 C ATOM 550 NZ LYS A 40 -8.404 -0.667 7.842 1.00 0.00 N ATOM 0 H LYS A 40 -4.659 -6.011 4.505 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.231 -4.599 7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.886 -3.273 4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.587 -3.506 4.639 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.718 -2.396 7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.784 -1.350 5.915 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.185 -1.703 5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.179 -2.946 6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.541 -1.278 8.632 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.437 -0.024 7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.594 0.331 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.947 -1.275 7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.688 -0.863 8.823 1.00 0.00 H new ATOM 564 N VAL A 41 -6.495 -5.653 7.722 1.00 0.00 N ATOM 565 CA VAL A 41 -7.771 -6.202 8.085 1.00 0.00 C ATOM 566 C VAL A 41 -8.710 -5.027 8.162 1.00 0.00 C ATOM 567 O VAL A 41 -8.447 -4.059 8.871 1.00 0.00 O ATOM 568 CB VAL A 41 -7.756 -6.986 9.389 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.983 -7.920 9.407 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.443 -7.795 9.500 1.00 0.00 C ATOM 0 H VAL A 41 -5.841 -5.563 8.500 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.083 -6.936 7.342 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.804 -6.309 10.242 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.991 -8.492 10.335 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.894 -7.325 9.339 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.932 -8.604 8.560 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.438 -8.354 10.436 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.371 -8.489 8.662 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.593 -7.113 9.480 1.00 0.00 H new ATOM 580 N GLY A 42 -9.786 -5.061 7.355 1.00 0.00 N ATOM 581 CA GLY A 42 -10.619 -3.905 7.145 1.00 0.00 C ATOM 582 C GLY A 42 -10.658 -3.653 5.674 1.00 0.00 C ATOM 583 O GLY A 42 -11.478 -2.874 5.197 1.00 0.00 O ATOM 0 H GLY A 42 -10.085 -5.891 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.623 -4.078 7.533 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.218 -3.040 7.673 1.00 0.00 H new ATOM 587 N HIS A 43 -9.754 -4.299 4.906 1.00 0.00 N ATOM 588 CA HIS A 43 -9.822 -4.291 3.469 1.00 0.00 C ATOM 589 C HIS A 43 -9.543 -5.698 3.029 1.00 0.00 C ATOM 590 O HIS A 43 -10.449 -6.433 2.640 1.00 0.00 O ATOM 591 CB HIS A 43 -8.773 -3.373 2.801 1.00 0.00 C ATOM 592 CG HIS A 43 -9.143 -1.916 2.714 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.330 -1.300 1.505 1.00 0.00 N ATOM 594 CD2 HIS A 43 -9.221 -0.955 3.665 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.513 -0.005 1.716 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.457 0.231 3.020 1.00 0.00 N ATOM 0 H HIS A 43 -8.970 -4.831 5.283 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.802 -3.915 3.175 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.837 -3.459 3.353 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.583 -3.742 1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -9.117 -1.097 4.731 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.681 0.738 0.950 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.570 1.141 3.467 1.00 0.00 H new ATOM 605 N GLY A 44 -8.262 -6.117 3.044 1.00 0.00 N ATOM 606 CA GLY A 44 -7.870 -7.307 2.356 1.00 0.00 C ATOM 607 C GLY A 44 -6.381 -7.299 2.394 1.00 0.00 C ATOM 608 O GLY A 44 -5.778 -6.544 3.162 1.00 0.00 O ATOM 0 H GLY A 44 -7.505 -5.635 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.273 -8.195 2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.239 -7.310 1.330 1.00 0.00 H new ATOM 612 N LEU A 45 -5.769 -8.130 1.518 1.00 0.00 N ATOM 613 CA LEU A 45 -4.346 -8.295 1.296 1.00 0.00 C ATOM 614 C LEU A 45 -3.865 -7.000 0.705 1.00 0.00 C ATOM 615 O LEU A 45 -4.606 -6.412 -0.072 1.00 0.00 O ATOM 616 CB LEU A 45 -4.134 -9.452 0.278 1.00 0.00 C ATOM 617 CG LEU A 45 -2.684 -9.836 -0.103 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.862 -10.389 1.078 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.698 -10.855 -1.260 1.00 0.00 C ATOM 0 H LEU A 45 -6.315 -8.741 0.911 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.807 -8.533 2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.619 -10.342 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.660 -9.189 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.191 -8.915 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.857 -10.637 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.803 -9.637 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.344 -11.285 1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.674 -11.121 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.237 -11.750 -0.950 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.193 -10.415 -2.126 1.00 0.00 H new ATOM 631 N ALA A 46 -2.667 -6.491 1.066 1.00 0.00 N ATOM 632 CA ALA A 46 -2.294 -5.148 0.716 1.00 0.00 C ATOM 633 C ALA A 46 -0.824 -5.221 0.521 1.00 0.00 C ATOM 634 O ALA A 46 -0.260 -6.291 0.744 1.00 0.00 O ATOM 635 CB ALA A 46 -2.580 -4.169 1.867 1.00 0.00 C ATOM 0 H ALA A 46 -1.962 -7.004 1.596 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.846 -4.796 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.287 -3.162 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.645 -4.183 2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.012 -4.467 2.748 1.00 0.00 H new ATOM 641 N CYS A 47 -0.153 -4.101 0.141 1.00 0.00 N ATOM 642 CA CYS A 47 1.299 -4.138 0.151 1.00 0.00 C ATOM 643 C CYS A 47 1.614 -3.229 1.280 1.00 0.00 C ATOM 644 O CYS A 47 0.733 -2.473 1.677 1.00 0.00 O ATOM 645 CB CYS A 47 1.966 -3.611 -1.135 1.00 0.00 C ATOM 646 SG CYS A 47 2.032 -4.847 -2.454 1.00 0.00 S ATOM 0 H CYS A 47 -0.578 -3.222 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 47 1.669 -5.160 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.419 -2.738 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.978 -3.280 -0.903 1.00 0.00 H new ATOM 651 N TRP A 48 2.840 -3.273 1.844 1.00 0.00 N ATOM 652 CA TRP A 48 3.191 -2.410 2.947 1.00 0.00 C ATOM 653 C TRP A 48 4.342 -1.588 2.436 1.00 0.00 C ATOM 654 O TRP A 48 5.136 -2.090 1.640 1.00 0.00 O ATOM 655 CB TRP A 48 3.525 -3.206 4.246 1.00 0.00 C ATOM 656 CG TRP A 48 4.191 -2.411 5.355 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.506 -2.065 5.412 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.548 -1.749 6.459 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.735 -1.206 6.449 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.543 -0.984 7.108 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.232 -1.741 6.900 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.225 -0.179 8.200 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.913 -0.947 8.012 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.896 -0.172 8.647 1.00 0.00 C ATOM 0 H TRP A 48 3.586 -3.900 1.542 1.00 0.00 H new ATOM 0 HA TRP A 48 2.359 -1.776 3.253 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.601 -3.633 4.635 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.175 -4.040 3.982 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.265 -2.421 4.731 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.636 -0.797 6.695 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.475 -2.329 6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.979 0.421 8.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.899 -0.932 8.384 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.624 0.440 9.494 1.00 0.00 H new ATOM 675 N CYS A 49 4.451 -0.307 2.882 1.00 0.00 N ATOM 676 CA CYS A 49 5.528 0.573 2.498 1.00 0.00 C ATOM 677 C CYS A 49 5.885 1.371 3.710 1.00 0.00 C ATOM 678 O CYS A 49 5.027 1.647 4.550 1.00 0.00 O ATOM 679 CB CYS A 49 5.176 1.592 1.391 1.00 0.00 C ATOM 680 SG CYS A 49 5.280 0.891 -0.272 1.00 0.00 S ATOM 0 H CYS A 49 3.779 0.121 3.519 1.00 0.00 H new ATOM 0 HA CYS A 49 6.325 -0.059 2.107 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.167 1.968 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.850 2.445 1.463 1.00 0.00 H new ATOM 685 N ASN A 50 7.168 1.784 3.800 1.00 0.00 N ATOM 686 CA ASN A 50 7.650 2.679 4.820 1.00 0.00 C ATOM 687 C ASN A 50 8.194 3.853 4.072 1.00 0.00 C ATOM 688 O ASN A 50 8.820 3.677 3.027 1.00 0.00 O ATOM 689 CB ASN A 50 8.837 2.137 5.660 1.00 0.00 C ATOM 690 CG ASN A 50 8.356 1.110 6.687 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.171 -0.072 6.375 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.141 1.575 7.953 1.00 0.00 N ATOM 0 H ASN A 50 7.892 1.488 3.145 1.00 0.00 H new ATOM 0 HA ASN A 50 6.829 2.871 5.510 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.575 1.680 5.001 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.333 2.962 6.170 1.00 0.00 H new ATOM 0 HD21 ASN A 50 7.816 0.939 8.681 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.306 2.558 8.170 1.00 0.00 H new ATOM 699 N ALA A 51 7.981 5.067 4.631 1.00 0.00 N ATOM 700 CA ALA A 51 8.491 6.341 4.185 1.00 0.00 C ATOM 701 C ALA A 51 8.034 6.655 2.797 1.00 0.00 C ATOM 702 O ALA A 51 8.837 6.799 1.878 1.00 0.00 O ATOM 703 CB ALA A 51 10.015 6.518 4.305 1.00 0.00 C ATOM 0 H ALA A 51 7.403 5.165 5.466 1.00 0.00 H new ATOM 0 HA ALA A 51 8.064 7.061 4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.296 7.507 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.312 6.414 5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.518 5.758 3.707 1.00 0.00 H new ATOM 709 N LEU A 52 6.701 6.778 2.645 1.00 0.00 N ATOM 710 CA LEU A 52 6.102 7.252 1.427 1.00 0.00 C ATOM 711 C LEU A 52 5.945 8.732 1.647 1.00 0.00 C ATOM 712 O LEU A 52 5.672 9.113 2.788 1.00 0.00 O ATOM 713 CB LEU A 52 4.693 6.671 1.144 1.00 0.00 C ATOM 714 CG LEU A 52 4.703 5.224 0.600 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.309 4.586 0.690 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.206 5.137 -0.851 1.00 0.00 C ATOM 0 H LEU A 52 6.028 6.546 3.375 1.00 0.00 H new ATOM 0 HA LEU A 52 6.725 6.961 0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.110 6.697 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.184 7.314 0.426 1.00 0.00 H new ATOM 0 HG LEU A 52 5.400 4.673 1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.348 3.569 0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.986 4.563 1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.602 5.172 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.191 4.098 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.559 5.731 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.225 5.521 -0.907 1.00 0.00 H new ATOM 728 N PRO A 53 6.081 9.597 0.643 1.00 0.00 N ATOM 729 CA PRO A 53 5.822 11.017 0.784 1.00 0.00 C ATOM 730 C PRO A 53 4.370 11.270 1.086 1.00 0.00 C ATOM 731 O PRO A 53 3.537 10.404 0.828 1.00 0.00 O ATOM 732 CB PRO A 53 6.187 11.604 -0.586 1.00 0.00 C ATOM 733 CG PRO A 53 7.278 10.670 -1.107 1.00 0.00 C ATOM 734 CD PRO A 53 6.811 9.308 -0.594 1.00 0.00 C ATOM 0 HA PRO A 53 6.390 11.461 1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.326 11.624 -1.254 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.547 12.629 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.348 10.693 -2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.261 10.936 -0.718 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.171 8.810 -1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.656 8.646 -0.408 1.00 0.00 H new ATOM 742 N ASP A 54 4.049 12.455 1.629 1.00 0.00 N ATOM 743 CA ASP A 54 2.757 12.755 2.200 1.00 0.00 C ATOM 744 C ASP A 54 1.663 12.774 1.174 1.00 0.00 C ATOM 745 O ASP A 54 0.494 12.563 1.485 1.00 0.00 O ATOM 746 CB ASP A 54 2.770 14.146 2.855 1.00 0.00 C ATOM 747 CG ASP A 54 3.753 14.143 4.024 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.463 13.461 5.043 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.817 14.809 3.904 1.00 0.00 O ATOM 0 H ASP A 54 4.703 13.236 1.677 1.00 0.00 H new ATOM 0 HA ASP A 54 2.564 11.966 2.927 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.058 14.902 2.125 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.771 14.405 3.205 1.00 0.00 H new ATOM 754 N ASN A 55 2.034 13.028 -0.091 1.00 0.00 N ATOM 755 CA ASN A 55 1.123 13.136 -1.202 1.00 0.00 C ATOM 756 C ASN A 55 0.746 11.777 -1.730 1.00 0.00 C ATOM 757 O ASN A 55 -0.055 11.691 -2.657 1.00 0.00 O ATOM 758 CB ASN A 55 1.719 13.965 -2.378 1.00 0.00 C ATOM 759 CG ASN A 55 3.077 13.395 -2.818 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.056 13.518 -2.074 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.127 12.726 -4.004 1.00 0.00 N ATOM 0 H ASN A 55 3.009 13.165 -0.359 1.00 0.00 H new ATOM 0 HA ASN A 55 0.242 13.649 -0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.027 13.958 -3.220 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.838 15.004 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.001 12.299 -4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.291 12.652 -4.583 1.00 0.00 H new ATOM 768 N VAL A 56 1.314 10.683 -1.177 1.00 0.00 N ATOM 769 CA VAL A 56 0.962 9.354 -1.603 1.00 0.00 C ATOM 770 C VAL A 56 -0.221 8.964 -0.760 1.00 0.00 C ATOM 771 O VAL A 56 -0.154 8.975 0.468 1.00 0.00 O ATOM 772 CB VAL A 56 2.092 8.344 -1.461 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.702 7.029 -2.171 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.375 8.972 -2.052 1.00 0.00 C ATOM 0 H VAL A 56 2.015 10.717 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 56 0.737 9.353 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 56 2.276 8.100 -0.415 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.512 6.306 -2.069 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.796 6.626 -1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.522 7.226 -3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.201 8.266 -1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.213 9.209 -3.104 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.617 9.885 -1.508 1.00 0.00 H new ATOM 784 N GLY A 57 -1.352 8.613 -1.406 1.00 0.00 N ATOM 785 CA GLY A 57 -2.549 8.221 -0.712 1.00 0.00 C ATOM 786 C GLY A 57 -2.490 6.738 -0.622 1.00 0.00 C ATOM 787 O GLY A 57 -1.951 6.074 -1.508 1.00 0.00 O ATOM 0 H GLY A 57 -1.439 8.600 -2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.593 8.673 0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.439 8.546 -1.251 1.00 0.00 H new ATOM 791 N ILE A 58 -3.008 6.196 0.490 1.00 0.00 N ATOM 792 CA ILE A 58 -2.776 4.839 0.886 1.00 0.00 C ATOM 793 C ILE A 58 -4.117 4.323 1.339 1.00 0.00 C ATOM 794 O ILE A 58 -5.144 4.814 0.870 1.00 0.00 O ATOM 795 CB ILE A 58 -1.684 4.748 1.946 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.952 5.604 3.204 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.329 5.134 1.307 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.002 5.237 4.345 1.00 0.00 C ATOM 0 H ILE A 58 -3.606 6.713 1.135 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.396 4.222 0.072 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.667 3.716 2.297 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.836 6.660 2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.983 5.463 3.528 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.458 5.072 2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.105 4.450 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.385 6.153 0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.219 5.859 5.214 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.137 4.188 4.607 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.028 5.403 4.029 1.00 0.00 H new ATOM 810 N ILE A 59 -4.153 3.307 2.250 1.00 0.00 N ATOM 811 CA ILE A 59 -5.367 2.781 2.850 1.00 0.00 C ATOM 812 C ILE A 59 -5.905 3.893 3.700 1.00 0.00 C ATOM 813 O ILE A 59 -5.172 4.516 4.469 1.00 0.00 O ATOM 814 CB ILE A 59 -5.182 1.537 3.748 1.00 0.00 C ATOM 815 CG1 ILE A 59 -5.058 0.213 2.960 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.367 1.351 4.734 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.926 0.150 1.944 1.00 0.00 C ATOM 0 H ILE A 59 -3.310 2.837 2.579 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.022 2.453 2.043 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.250 1.736 4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -4.927 -0.601 3.673 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.999 0.033 2.439 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.196 0.465 5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.445 2.227 5.378 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.293 1.230 4.172 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.933 -0.822 1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.061 0.935 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.972 0.292 2.453 1.00 0.00 H new ATOM 829 N VAL A 60 -7.207 4.162 3.552 1.00 0.00 N ATOM 830 CA VAL A 60 -7.925 5.141 4.300 1.00 0.00 C ATOM 831 C VAL A 60 -8.980 4.314 4.994 1.00 0.00 C ATOM 832 O VAL A 60 -9.395 3.279 4.463 1.00 0.00 O ATOM 833 CB VAL A 60 -8.495 6.175 3.330 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.574 7.068 3.961 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.323 6.987 2.731 1.00 0.00 C ATOM 0 H VAL A 60 -7.792 3.672 2.875 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.340 5.715 5.019 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.017 5.652 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.937 7.780 3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.402 6.449 4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.149 7.610 4.806 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.713 7.730 2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.781 7.489 3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.647 6.315 2.202 1.00 0.00 H new ATOM 845 N GLU A 61 -9.438 4.765 6.191 1.00 0.00 N ATOM 846 CA GLU A 61 -10.592 4.274 6.921 1.00 0.00 C ATOM 847 C GLU A 61 -10.566 2.766 7.087 1.00 0.00 C ATOM 848 O GLU A 61 -9.512 2.158 7.263 1.00 0.00 O ATOM 849 CB GLU A 61 -11.906 4.796 6.254 1.00 0.00 C ATOM 850 CG GLU A 61 -13.154 4.953 7.148 1.00 0.00 C ATOM 851 CD GLU A 61 -12.882 5.969 8.254 1.00 0.00 C ATOM 852 OE1 GLU A 61 -12.611 7.153 7.917 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.934 5.577 9.450 1.00 0.00 O ATOM 0 H GLU A 61 -8.970 5.526 6.684 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.557 4.672 7.935 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.691 5.766 5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -12.161 4.118 5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -14.003 5.277 6.547 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.421 3.991 7.585 1.00 0.00 H new ATOM 860 N GLY A 62 -11.738 2.124 6.994 1.00 0.00 N ATOM 861 CA GLY A 62 -11.904 0.743 6.680 1.00 0.00 C ATOM 862 C GLY A 62 -13.223 0.981 6.055 1.00 0.00 C ATOM 863 O GLY A 62 -14.128 1.442 6.744 1.00 0.00 O ATOM 0 H GLY A 62 -12.627 2.600 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -11.151 0.343 6.001 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.931 0.085 7.549 1.00 0.00 H new ATOM 867 N GLU A 63 -13.337 0.838 4.726 1.00 0.00 N ATOM 868 CA GLU A 63 -14.493 1.344 4.036 1.00 0.00 C ATOM 869 C GLU A 63 -14.726 0.418 2.895 1.00 0.00 C ATOM 870 O GLU A 63 -15.556 -0.482 2.973 1.00 0.00 O ATOM 871 CB GLU A 63 -14.291 2.809 3.559 1.00 0.00 C ATOM 872 CG GLU A 63 -15.483 3.438 2.816 1.00 0.00 C ATOM 873 CD GLU A 63 -15.107 4.865 2.418 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.884 5.697 3.338 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.019 5.136 1.190 1.00 0.00 O ATOM 0 H GLU A 63 -12.646 0.381 4.131 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.359 1.379 4.698 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.061 3.426 4.427 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.420 2.842 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.731 2.851 1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.367 3.443 3.454 1.00 0.00 H new ATOM 882 N LYS A 64 -13.996 0.618 1.789 1.00 0.00 N ATOM 883 CA LYS A 64 -14.240 -0.118 0.592 1.00 0.00 C ATOM 884 C LYS A 64 -12.985 0.193 -0.150 1.00 0.00 C ATOM 885 O LYS A 64 -12.103 0.858 0.400 1.00 0.00 O ATOM 886 CB LYS A 64 -15.492 0.365 -0.200 1.00 0.00 C ATOM 887 CG LYS A 64 -16.121 -0.692 -1.130 1.00 0.00 C ATOM 888 CD LYS A 64 -17.146 -0.088 -2.105 1.00 0.00 C ATOM 889 CE LYS A 64 -17.708 -1.095 -3.122 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.640 -1.647 -3.992 1.00 0.00 N ATOM 0 H LYS A 64 -13.233 1.292 1.723 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.454 -1.173 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.248 0.697 0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.213 1.233 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.333 -1.186 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.607 -1.458 -0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.972 0.334 -1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.678 0.735 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.204 -1.909 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -18.464 -0.608 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.922 -1.554 -4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.756 -1.123 -3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.493 -2.651 -3.766 1.00 0.00 H new ATOM 904 N CYS A 65 -12.901 -0.270 -1.406 1.00 0.00 N ATOM 905 CA CYS A 65 -11.825 -0.064 -2.315 1.00 0.00 C ATOM 906 C CYS A 65 -12.675 0.337 -3.469 1.00 0.00 C ATOM 907 O CYS A 65 -13.716 -0.288 -3.672 1.00 0.00 O ATOM 908 CB CYS A 65 -11.024 -1.371 -2.586 1.00 0.00 C ATOM 909 SG CYS A 65 -9.987 -1.455 -4.097 1.00 0.00 S ATOM 0 H CYS A 65 -13.646 -0.833 -1.816 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.039 0.628 -2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.376 -1.549 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.736 -2.196 -2.624 1.00 0.00 H new ATOM 914 N HIS A 66 -12.316 1.414 -4.183 1.00 0.00 N ATOM 915 CA HIS A 66 -13.089 1.945 -5.261 1.00 0.00 C ATOM 916 C HIS A 66 -12.046 2.769 -5.923 1.00 0.00 C ATOM 917 O HIS A 66 -11.060 3.106 -5.262 1.00 0.00 O ATOM 918 CB HIS A 66 -14.267 2.848 -4.811 1.00 0.00 C ATOM 919 CG HIS A 66 -13.933 3.800 -3.692 1.00 0.00 C ATOM 920 ND1 HIS A 66 -13.776 5.146 -3.882 1.00 0.00 N ATOM 921 CD2 HIS A 66 -13.734 3.560 -2.373 1.00 0.00 C ATOM 922 CE1 HIS A 66 -13.486 5.703 -2.714 1.00 0.00 C ATOM 923 NE2 HIS A 66 -13.456 4.761 -1.782 1.00 0.00 N ATOM 0 H HIS A 66 -11.457 1.935 -4.005 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.575 1.176 -5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.615 3.423 -5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -15.095 2.213 -4.496 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.785 2.600 -1.881 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -13.304 6.755 -2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -13.259 4.907 -0.792 1.00 0.00 H new ATOM 932 N SER A 67 -12.218 3.099 -7.214 1.00 0.00 N ATOM 933 CA SER A 67 -11.261 3.835 -7.967 1.00 0.00 C ATOM 934 C SER A 67 -12.269 4.436 -8.954 1.00 0.00 C ATOM 935 O SER A 67 -13.397 3.918 -8.991 1.00 0.00 O ATOM 936 CB SER A 67 -10.224 2.962 -8.722 1.00 0.00 C ATOM 937 OG SER A 67 -9.562 2.058 -7.842 1.00 0.00 O ATOM 0 H SER A 67 -13.049 2.845 -7.748 1.00 0.00 H new ATOM 0 HA SER A 67 -10.622 4.500 -7.386 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.725 2.402 -9.511 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.488 3.605 -9.205 1.00 0.00 H new ATOM 0 HG SER A 67 -9.169 2.557 -7.095 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.887 5.498 -9.708 1.00 0.00 N TER 946 NH2 A 68