USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 30 THR OG1 : rot 136:sc= 0.197 USER MOD Set 1.2: A 41 TYR OH : rot -171:sc= 0.189 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.82 K(o=-0.82,f=-3.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -91:sc= 1.19 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -141:sc= -0.662 (180deg=-3.28!) USER MOD Single : A 25 ASN : amide:sc= -0.295 X(o=-0.3,f=0) USER MOD Single : A 31 ASN : amide:sc= -1.74 K(o=-1.7,f=-6.4!) USER MOD Single : A 36 THR OG1 : rot -61:sc= 0.27 USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0452 (180deg=-0.46) USER MOD Single : A 40 LYS NZ :NH3+ -138:sc= 0.525 (180deg=-0.469) USER MOD Single : A 43 SER OG : rot -84:sc= 0.0952 USER MOD Single : A 47 THR OG1 : rot 130:sc= 0.164 USER MOD Single : A 54 SER OG : rot 180:sc= -0.0936 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -4.279 11.275 -4.286 1.00 0.00 N ATOM 53 CA CYS A 4 -2.912 10.770 -3.980 1.00 0.00 C ATOM 54 C CYS A 4 -2.059 10.643 -5.247 1.00 0.00 C ATOM 55 O CYS A 4 -2.559 10.690 -6.353 1.00 0.00 O ATOM 56 CB CYS A 4 -3.031 9.405 -3.330 1.00 0.00 C ATOM 57 SG CYS A 4 -3.927 9.239 -1.770 1.00 0.00 S ATOM 0 HA CYS A 4 -2.426 11.482 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.505 8.740 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.020 9.031 -3.168 1.00 0.00 H new ATOM 62 N THR A 5 -0.781 10.483 -5.019 1.00 0.00 N ATOM 63 CA THR A 5 0.201 10.336 -6.113 1.00 0.00 C ATOM 64 C THR A 5 0.223 8.844 -6.453 1.00 0.00 C ATOM 65 O THR A 5 0.583 8.019 -5.636 1.00 0.00 O ATOM 66 CB THR A 5 1.545 10.828 -5.585 1.00 0.00 C ATOM 67 OG1 THR A 5 1.313 12.172 -5.187 1.00 0.00 O ATOM 68 CG2 THR A 5 2.540 10.942 -6.709 1.00 0.00 C ATOM 0 H THR A 5 -0.373 10.448 -4.085 1.00 0.00 H new ATOM 0 HA THR A 5 -0.038 10.909 -7.009 1.00 0.00 H new ATOM 0 HB THR A 5 1.912 10.159 -4.807 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.142 12.556 -4.832 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.494 11.294 -6.316 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.677 9.966 -7.174 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.170 11.649 -7.452 1.00 0.00 H new ATOM 76 N LEU A 6 -0.170 8.557 -7.662 1.00 0.00 N ATOM 77 CA LEU A 6 -0.217 7.147 -8.166 1.00 0.00 C ATOM 78 C LEU A 6 1.157 6.454 -8.157 1.00 0.00 C ATOM 79 O LEU A 6 1.245 5.272 -8.422 1.00 0.00 O ATOM 80 CB LEU A 6 -0.790 7.178 -9.598 1.00 0.00 C ATOM 81 CG LEU A 6 -2.153 7.938 -9.631 1.00 0.00 C ATOM 82 CD1 LEU A 6 -2.646 8.020 -11.091 1.00 0.00 C ATOM 83 CD2 LEU A 6 -3.222 7.202 -8.785 1.00 0.00 C ATOM 0 H LEU A 6 -0.469 9.256 -8.342 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.849 6.563 -7.496 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.081 7.664 -10.268 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.927 6.160 -9.962 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.004 8.935 -9.216 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.598 8.550 -11.124 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.912 8.555 -11.693 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.777 7.013 -11.488 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.161 7.753 -8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.373 6.198 -9.183 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.885 7.136 -7.751 1.00 0.00 H new ATOM 95 N ASN A 7 2.185 7.210 -7.855 1.00 0.00 N ATOM 96 CA ASN A 7 3.567 6.681 -7.805 1.00 0.00 C ATOM 97 C ASN A 7 3.760 5.588 -6.741 1.00 0.00 C ATOM 98 O ASN A 7 2.878 5.291 -5.957 1.00 0.00 O ATOM 99 CB ASN A 7 4.534 7.855 -7.526 1.00 0.00 C ATOM 100 CG ASN A 7 4.522 8.868 -8.684 1.00 0.00 C ATOM 101 OD1 ASN A 7 3.545 9.039 -9.388 1.00 0.00 O ATOM 102 ND2 ASN A 7 5.599 9.567 -8.912 1.00 0.00 N ATOM 0 H ASN A 7 2.111 8.203 -7.635 1.00 0.00 H new ATOM 0 HA ASN A 7 3.777 6.215 -8.768 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.249 8.353 -6.600 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.545 7.472 -7.384 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.614 10.246 -9.673 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.426 9.434 -8.330 1.00 0.00 H new ATOM 109 N CYS A 8 4.944 5.037 -6.772 1.00 0.00 N ATOM 110 CA CYS A 8 5.363 3.948 -5.832 1.00 0.00 C ATOM 111 C CYS A 8 5.361 4.477 -4.388 1.00 0.00 C ATOM 112 O CYS A 8 5.583 5.648 -4.141 1.00 0.00 O ATOM 113 CB CYS A 8 6.789 3.512 -6.106 1.00 0.00 C ATOM 114 SG CYS A 8 7.262 2.182 -7.237 1.00 0.00 S ATOM 0 H CYS A 8 5.669 5.307 -7.437 1.00 0.00 H new ATOM 0 HA CYS A 8 4.667 3.121 -5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.314 4.402 -6.453 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.214 3.248 -5.138 1.00 0.00 H new ATOM 119 N ASP A 9 5.106 3.566 -3.495 1.00 0.00 N ATOM 120 CA ASP A 9 5.082 3.895 -2.030 1.00 0.00 C ATOM 121 C ASP A 9 6.418 3.353 -1.476 1.00 0.00 C ATOM 122 O ASP A 9 6.720 2.198 -1.720 1.00 0.00 O ATOM 123 CB ASP A 9 3.956 3.176 -1.322 1.00 0.00 C ATOM 124 CG ASP A 9 3.847 3.618 0.151 1.00 0.00 C ATOM 125 OD1 ASP A 9 4.723 3.235 0.910 1.00 0.00 O ATOM 126 OD2 ASP A 9 2.888 4.315 0.436 1.00 0.00 O ATOM 0 H ASP A 9 4.909 2.589 -3.714 1.00 0.00 H new ATOM 0 HA ASP A 9 4.943 4.965 -1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.015 3.376 -1.834 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.122 2.100 -1.370 1.00 0.00 H new ATOM 131 N PRO A 10 7.168 4.160 -0.755 1.00 0.00 N ATOM 132 CA PRO A 10 8.542 3.793 -0.286 1.00 0.00 C ATOM 133 C PRO A 10 8.663 2.440 0.444 1.00 0.00 C ATOM 134 O PRO A 10 9.769 2.015 0.715 1.00 0.00 O ATOM 135 CB PRO A 10 8.994 4.951 0.611 1.00 0.00 C ATOM 136 CG PRO A 10 7.998 6.099 0.411 1.00 0.00 C ATOM 137 CD PRO A 10 6.769 5.534 -0.312 1.00 0.00 C ATOM 0 HA PRO A 10 9.179 3.649 -1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.018 4.641 1.656 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.003 5.268 0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.712 6.528 1.371 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.451 6.900 -0.174 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.905 5.498 0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.492 6.157 -1.163 1.00 0.00 H new ATOM 145 N ARG A 11 7.554 1.802 0.743 1.00 0.00 N ATOM 146 CA ARG A 11 7.609 0.483 1.452 1.00 0.00 C ATOM 147 C ARG A 11 6.648 -0.558 0.847 1.00 0.00 C ATOM 148 O ARG A 11 6.648 -1.689 1.292 1.00 0.00 O ATOM 149 CB ARG A 11 7.274 0.736 2.938 1.00 0.00 C ATOM 150 CG ARG A 11 5.753 0.948 3.140 1.00 0.00 C ATOM 151 CD ARG A 11 5.479 1.977 4.239 1.00 0.00 C ATOM 152 NE ARG A 11 5.758 3.339 3.676 1.00 0.00 N ATOM 153 CZ ARG A 11 6.848 4.019 3.935 1.00 0.00 C ATOM 154 NH1 ARG A 11 7.781 3.544 4.718 1.00 0.00 N ATOM 155 NH2 ARG A 11 6.968 5.191 3.379 1.00 0.00 N ATOM 0 H ARG A 11 6.615 2.138 0.527 1.00 0.00 H new ATOM 0 HA ARG A 11 8.609 0.063 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.609 -0.110 3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.816 1.613 3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.302 1.282 2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.282 -0.000 3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.445 1.908 4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.111 1.786 5.106 1.00 0.00 H new ATOM 0 HE ARG A 11 5.062 3.758 3.059 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.670 2.624 5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.620 4.094 4.903 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.230 5.545 2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.800 5.755 3.553 1.00 0.00 H new ATOM 169 N ILE A 12 5.866 -0.172 -0.136 1.00 0.00 N ATOM 170 CA ILE A 12 4.909 -1.149 -0.754 1.00 0.00 C ATOM 171 C ILE A 12 5.419 -1.624 -2.119 1.00 0.00 C ATOM 172 O ILE A 12 6.132 -0.910 -2.799 1.00 0.00 O ATOM 173 CB ILE A 12 3.547 -0.481 -0.932 1.00 0.00 C ATOM 174 CG1 ILE A 12 3.121 0.070 0.451 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.510 -1.536 -1.426 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.794 0.783 0.362 1.00 0.00 C ATOM 0 H ILE A 12 5.848 0.767 -0.534 1.00 0.00 H new ATOM 0 HA ILE A 12 4.822 -2.012 -0.094 1.00 0.00 H new ATOM 0 HB ILE A 12 3.598 0.323 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.051 -0.749 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.882 0.755 0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.538 -1.059 -1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.838 -1.950 -2.379 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.428 -2.337 -0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.517 1.161 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.875 1.616 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.030 0.088 0.012 1.00 0.00 H new ATOM 188 N ALA A 13 5.027 -2.822 -2.469 1.00 0.00 N ATOM 189 CA ALA A 13 5.433 -3.422 -3.772 1.00 0.00 C ATOM 190 C ALA A 13 4.297 -3.110 -4.743 1.00 0.00 C ATOM 191 O ALA A 13 4.505 -2.496 -5.770 1.00 0.00 O ATOM 192 CB ALA A 13 5.594 -4.934 -3.618 1.00 0.00 C ATOM 0 H ALA A 13 4.432 -3.419 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 13 6.384 -3.023 -4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.891 -5.367 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.359 -5.144 -2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.647 -5.370 -3.300 1.00 0.00 H new ATOM 198 N TYR A 14 3.120 -3.552 -4.373 1.00 0.00 N ATOM 199 CA TYR A 14 1.913 -3.317 -5.227 1.00 0.00 C ATOM 200 C TYR A 14 0.653 -3.607 -4.413 1.00 0.00 C ATOM 201 O TYR A 14 0.725 -3.770 -3.212 1.00 0.00 O ATOM 202 CB TYR A 14 1.988 -4.243 -6.468 1.00 0.00 C ATOM 203 CG TYR A 14 2.044 -5.723 -6.058 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.245 -6.307 -5.709 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.898 -6.490 -6.030 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.305 -7.632 -5.339 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.958 -7.816 -5.659 1.00 0.00 C ATOM 208 CZ TYR A 14 2.159 -8.396 -5.311 1.00 0.00 C ATOM 209 OH TYR A 14 2.212 -9.724 -4.942 1.00 0.00 O ATOM 0 H TYR A 14 2.942 -4.068 -3.511 1.00 0.00 H new ATOM 0 HA TYR A 14 1.880 -2.280 -5.560 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.120 -4.072 -7.105 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.870 -3.993 -7.058 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.149 -5.717 -5.726 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.050 -6.050 -6.300 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.253 -8.074 -5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.054 -8.407 -5.641 1.00 0.00 H new ATOM 0 HH TYR A 14 1.312 -10.109 -4.977 1.00 0.00 H new ATOM 219 N GLY A 15 -0.464 -3.657 -5.093 1.00 0.00 N ATOM 220 CA GLY A 15 -1.756 -3.938 -4.406 1.00 0.00 C ATOM 221 C GLY A 15 -2.779 -4.471 -5.401 1.00 0.00 C ATOM 222 O GLY A 15 -2.691 -4.185 -6.576 1.00 0.00 O ATOM 0 H GLY A 15 -0.535 -3.514 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.601 -4.665 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.133 -3.028 -3.939 1.00 0.00 H new ATOM 226 N VAL A 16 -3.717 -5.223 -4.885 1.00 0.00 N ATOM 227 CA VAL A 16 -4.799 -5.825 -5.742 1.00 0.00 C ATOM 228 C VAL A 16 -6.201 -5.498 -5.215 1.00 0.00 C ATOM 229 O VAL A 16 -6.475 -5.666 -4.044 1.00 0.00 O ATOM 230 CB VAL A 16 -4.636 -7.370 -5.793 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.541 -7.941 -6.916 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.190 -7.754 -6.162 1.00 0.00 C ATOM 0 H VAL A 16 -3.785 -5.452 -3.893 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.696 -5.394 -6.738 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.899 -7.767 -4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.431 -9.025 -6.956 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.581 -7.690 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.248 -7.511 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.098 -8.840 -6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.942 -7.342 -7.140 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.505 -7.353 -5.415 1.00 0.00 H new ATOM 242 N CYS A 17 -7.034 -5.046 -6.122 1.00 0.00 N ATOM 243 CA CYS A 17 -8.447 -4.675 -5.787 1.00 0.00 C ATOM 244 C CYS A 17 -9.402 -5.609 -6.576 1.00 0.00 C ATOM 245 O CYS A 17 -8.981 -6.223 -7.537 1.00 0.00 O ATOM 246 CB CYS A 17 -8.646 -3.187 -6.177 1.00 0.00 C ATOM 247 SG CYS A 17 -9.488 -2.099 -4.999 1.00 0.00 S ATOM 0 H CYS A 17 -6.788 -4.916 -7.103 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.662 -4.794 -4.725 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.663 -2.762 -6.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.204 -3.160 -7.113 1.00 0.00 H new ATOM 252 N PRO A 18 -10.651 -5.704 -6.165 1.00 0.00 N ATOM 253 CA PRO A 18 -11.630 -6.653 -6.773 1.00 0.00 C ATOM 254 C PRO A 18 -11.923 -6.295 -8.238 1.00 0.00 C ATOM 255 O PRO A 18 -12.269 -5.170 -8.546 1.00 0.00 O ATOM 256 CB PRO A 18 -12.883 -6.580 -5.900 1.00 0.00 C ATOM 257 CG PRO A 18 -12.690 -5.420 -4.912 1.00 0.00 C ATOM 258 CD PRO A 18 -11.254 -4.897 -5.063 1.00 0.00 C ATOM 0 HA PRO A 18 -11.237 -7.669 -6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.769 -6.418 -6.514 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.033 -7.518 -5.365 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.408 -4.625 -5.114 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.867 -5.757 -3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.247 -3.834 -5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.693 -5.017 -4.136 1.00 0.00 H new ATOM 266 N ARG A 19 -11.768 -7.284 -9.084 1.00 0.00 N ATOM 267 CA ARG A 19 -12.007 -7.139 -10.558 1.00 0.00 C ATOM 268 C ARG A 19 -11.312 -5.912 -11.174 1.00 0.00 C ATOM 269 O ARG A 19 -11.800 -5.317 -12.117 1.00 0.00 O ATOM 270 CB ARG A 19 -13.555 -7.078 -10.798 1.00 0.00 C ATOM 271 CG ARG A 19 -14.110 -8.492 -11.105 1.00 0.00 C ATOM 272 CD ARG A 19 -13.919 -9.433 -9.900 1.00 0.00 C ATOM 273 NE ARG A 19 -14.659 -8.855 -8.735 1.00 0.00 N ATOM 274 CZ ARG A 19 -14.390 -9.207 -7.503 1.00 0.00 C ATOM 275 NH1 ARG A 19 -13.453 -10.081 -7.244 1.00 0.00 N ATOM 276 NH2 ARG A 19 -15.087 -8.657 -6.547 1.00 0.00 N ATOM 0 H ARG A 19 -11.475 -8.220 -8.804 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.568 -8.002 -11.059 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -14.050 -6.669 -9.917 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.775 -6.406 -11.628 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -15.169 -8.425 -11.354 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.603 -8.904 -11.977 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.294 -10.430 -10.132 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.860 -9.538 -9.664 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.393 -8.168 -8.905 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.920 -10.499 -8.007 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.255 -10.345 -6.279 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.813 -7.977 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.905 -8.907 -5.575 1.00 0.00 H new ATOM 290 N SER A 20 -10.177 -5.573 -10.614 1.00 0.00 N ATOM 291 CA SER A 20 -9.405 -4.397 -11.125 1.00 0.00 C ATOM 292 C SER A 20 -8.430 -4.909 -12.193 1.00 0.00 C ATOM 293 O SER A 20 -7.237 -4.685 -12.142 1.00 0.00 O ATOM 294 CB SER A 20 -8.658 -3.744 -9.934 1.00 0.00 C ATOM 295 OG SER A 20 -7.792 -4.750 -9.425 1.00 0.00 O ATOM 0 H SER A 20 -9.751 -6.060 -9.825 1.00 0.00 H new ATOM 0 HA SER A 20 -10.054 -3.644 -11.571 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.094 -2.869 -10.258 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.358 -3.407 -9.170 1.00 0.00 H new ATOM 0 HG SER A 20 -8.255 -5.257 -8.726 1.00 0.00 H new ATOM 301 N GLU A 21 -9.018 -5.592 -13.142 1.00 0.00 N ATOM 302 CA GLU A 21 -8.275 -6.198 -14.295 1.00 0.00 C ATOM 303 C GLU A 21 -6.980 -6.898 -13.834 1.00 0.00 C ATOM 304 O GLU A 21 -5.993 -6.915 -14.545 1.00 0.00 O ATOM 305 CB GLU A 21 -7.964 -5.063 -15.315 1.00 0.00 C ATOM 306 CG GLU A 21 -9.237 -4.224 -15.613 1.00 0.00 C ATOM 307 CD GLU A 21 -10.415 -5.134 -16.016 1.00 0.00 C ATOM 308 OE1 GLU A 21 -10.445 -5.506 -17.178 1.00 0.00 O ATOM 309 OE2 GLU A 21 -11.217 -5.405 -15.134 1.00 0.00 O ATOM 0 H GLU A 21 -10.023 -5.762 -13.167 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.890 -6.967 -14.762 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.181 -4.416 -14.918 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.583 -5.494 -16.240 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.507 -3.641 -14.733 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.030 -3.514 -16.414 1.00 0.00 H new ATOM 316 N GLU A 22 -7.057 -7.450 -12.642 1.00 0.00 N ATOM 317 CA GLU A 22 -5.930 -8.185 -11.976 1.00 0.00 C ATOM 318 C GLU A 22 -4.793 -7.144 -11.817 1.00 0.00 C ATOM 319 O GLU A 22 -4.041 -6.883 -12.736 1.00 0.00 O ATOM 320 CB GLU A 22 -5.559 -9.410 -12.902 1.00 0.00 C ATOM 321 CG GLU A 22 -4.374 -10.265 -12.385 1.00 0.00 C ATOM 322 CD GLU A 22 -3.065 -9.476 -12.282 1.00 0.00 C ATOM 323 OE1 GLU A 22 -2.492 -9.205 -13.325 1.00 0.00 O ATOM 324 OE2 GLU A 22 -2.717 -9.189 -11.150 1.00 0.00 O ATOM 0 H GLU A 22 -7.904 -7.417 -12.075 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.161 -8.594 -10.993 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.435 -10.050 -13.006 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.316 -9.038 -13.897 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.626 -10.669 -11.405 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.228 -11.114 -13.052 1.00 0.00 H new ATOM 331 N LYS A 23 -4.713 -6.576 -10.637 1.00 0.00 N ATOM 332 CA LYS A 23 -3.679 -5.544 -10.324 1.00 0.00 C ATOM 333 C LYS A 23 -2.360 -6.045 -9.692 1.00 0.00 C ATOM 334 O LYS A 23 -2.052 -5.761 -8.551 1.00 0.00 O ATOM 335 CB LYS A 23 -4.364 -4.480 -9.403 1.00 0.00 C ATOM 336 CG LYS A 23 -4.918 -3.294 -10.222 1.00 0.00 C ATOM 337 CD LYS A 23 -3.756 -2.423 -10.758 1.00 0.00 C ATOM 338 CE LYS A 23 -4.332 -1.239 -11.547 1.00 0.00 C ATOM 339 NZ LYS A 23 -3.221 -0.388 -12.057 1.00 0.00 N ATOM 0 H LYS A 23 -5.338 -6.792 -9.860 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.344 -5.138 -11.278 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.175 -4.948 -8.845 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.644 -4.113 -8.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.517 -3.665 -11.054 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.578 -2.690 -9.599 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.146 -2.061 -9.930 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.105 -3.019 -11.398 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.936 -1.603 -12.379 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.991 -0.650 -10.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.614 0.413 -12.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.663 -0.030 -11.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.609 -0.953 -12.680 1.00 0.00 H new ATOM 353 N LYS A 24 -1.603 -6.787 -10.458 1.00 0.00 N ATOM 354 CA LYS A 24 -0.293 -7.324 -9.963 1.00 0.00 C ATOM 355 C LYS A 24 0.425 -7.859 -11.197 1.00 0.00 C ATOM 356 O LYS A 24 -0.057 -8.753 -11.865 1.00 0.00 O ATOM 357 CB LYS A 24 -0.524 -8.472 -8.907 1.00 0.00 C ATOM 358 CG LYS A 24 0.823 -9.115 -8.431 1.00 0.00 C ATOM 359 CD LYS A 24 1.491 -10.083 -9.445 1.00 0.00 C ATOM 360 CE LYS A 24 2.807 -10.607 -8.837 1.00 0.00 C ATOM 361 NZ LYS A 24 3.745 -9.473 -8.591 1.00 0.00 N ATOM 0 H LYS A 24 -1.836 -7.048 -11.416 1.00 0.00 H new ATOM 0 HA LYS A 24 0.293 -6.554 -9.461 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.057 -8.070 -8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.159 -9.243 -9.343 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.527 -8.315 -8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.640 -9.657 -7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.822 -10.914 -9.671 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.688 -9.568 -10.385 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.602 -11.129 -7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.266 -11.329 -9.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.714 -9.767 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.475 -8.664 -9.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.701 -9.197 -7.589 1.00 0.00 H new ATOM 375 N ASN A 25 1.571 -7.286 -11.459 1.00 0.00 N ATOM 376 CA ASN A 25 2.389 -7.701 -12.631 1.00 0.00 C ATOM 377 C ASN A 25 3.857 -7.444 -12.268 1.00 0.00 C ATOM 378 O ASN A 25 4.468 -6.491 -12.715 1.00 0.00 O ATOM 379 CB ASN A 25 1.934 -6.863 -13.859 1.00 0.00 C ATOM 380 CG ASN A 25 1.052 -7.733 -14.760 1.00 0.00 C ATOM 381 OD1 ASN A 25 1.511 -8.332 -15.712 1.00 0.00 O ATOM 382 ND2 ASN A 25 -0.222 -7.829 -14.493 1.00 0.00 N ATOM 0 H ASN A 25 1.978 -6.537 -10.900 1.00 0.00 H new ATOM 0 HA ASN A 25 2.266 -8.755 -12.882 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.382 -5.982 -13.530 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.802 -6.506 -14.414 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.825 -8.404 -15.082 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.615 -7.329 -13.695 1.00 0.00 H new ATOM 389 N ASP A 26 4.371 -8.331 -11.448 1.00 0.00 N ATOM 390 CA ASP A 26 5.789 -8.254 -10.974 1.00 0.00 C ATOM 391 C ASP A 26 6.059 -6.862 -10.370 1.00 0.00 C ATOM 392 O ASP A 26 6.790 -6.060 -10.916 1.00 0.00 O ATOM 393 CB ASP A 26 6.726 -8.550 -12.191 1.00 0.00 C ATOM 394 CG ASP A 26 7.261 -9.985 -12.062 1.00 0.00 C ATOM 395 OD1 ASP A 26 6.548 -10.868 -12.513 1.00 0.00 O ATOM 396 OD2 ASP A 26 8.346 -10.119 -11.521 1.00 0.00 O ATOM 0 H ASP A 26 3.851 -9.127 -11.078 1.00 0.00 H new ATOM 0 HA ASP A 26 5.981 -8.990 -10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.179 -8.433 -13.127 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.552 -7.839 -12.214 1.00 0.00 H new ATOM 401 N ARG A 27 5.427 -6.655 -9.241 1.00 0.00 N ATOM 402 CA ARG A 27 5.509 -5.391 -8.446 1.00 0.00 C ATOM 403 C ARG A 27 5.375 -4.107 -9.293 1.00 0.00 C ATOM 404 O ARG A 27 6.266 -3.701 -10.012 1.00 0.00 O ATOM 405 CB ARG A 27 6.855 -5.494 -7.665 1.00 0.00 C ATOM 406 CG ARG A 27 7.355 -4.168 -7.006 1.00 0.00 C ATOM 407 CD ARG A 27 8.392 -3.414 -7.874 1.00 0.00 C ATOM 408 NE ARG A 27 7.728 -2.232 -8.497 1.00 0.00 N ATOM 409 CZ ARG A 27 8.404 -1.213 -8.965 1.00 0.00 C ATOM 410 NH1 ARG A 27 9.708 -1.190 -8.904 1.00 0.00 N ATOM 411 NH2 ARG A 27 7.728 -0.231 -9.490 1.00 0.00 N ATOM 0 H ARG A 27 4.821 -7.357 -8.815 1.00 0.00 H new ATOM 0 HA ARG A 27 4.662 -5.297 -7.766 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.745 -6.248 -6.885 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.625 -5.852 -8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.501 -3.516 -6.822 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.798 -4.395 -6.036 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.235 -3.094 -7.262 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.790 -4.074 -8.645 1.00 0.00 H new ATOM 0 HE ARG A 27 6.710 -2.217 -8.561 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.213 -1.972 -8.488 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.222 -0.390 -9.273 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.710 -0.274 -9.525 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.217 0.581 -9.866 1.00 0.00 H new ATOM 425 N ILE A 28 4.210 -3.521 -9.164 1.00 0.00 N ATOM 426 CA ILE A 28 3.830 -2.272 -9.864 1.00 0.00 C ATOM 427 C ILE A 28 4.410 -1.096 -9.045 1.00 0.00 C ATOM 428 O ILE A 28 5.087 -1.313 -8.059 1.00 0.00 O ATOM 429 CB ILE A 28 2.281 -2.191 -9.930 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.630 -3.613 -10.122 1.00 0.00 C ATOM 431 CG2 ILE A 28 1.893 -1.357 -11.159 1.00 0.00 C ATOM 432 CD1 ILE A 28 0.098 -3.539 -9.986 1.00 0.00 C ATOM 0 H ILE A 28 3.471 -3.888 -8.564 1.00 0.00 H new ATOM 0 HA ILE A 28 4.218 -2.240 -10.882 1.00 0.00 H new ATOM 0 HB ILE A 28 1.929 -1.754 -8.996 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.893 -4.008 -11.103 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.032 -4.304 -9.381 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.807 -1.288 -11.224 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.316 -0.356 -11.068 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.280 -1.834 -12.059 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.328 -4.533 -10.123 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.162 -3.166 -8.995 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.302 -2.866 -10.744 1.00 0.00 H new ATOM 444 N CYS A 29 4.138 0.115 -9.458 1.00 0.00 N ATOM 445 CA CYS A 29 4.654 1.311 -8.733 1.00 0.00 C ATOM 446 C CYS A 29 3.432 2.128 -8.286 1.00 0.00 C ATOM 447 O CYS A 29 3.021 3.073 -8.931 1.00 0.00 O ATOM 448 CB CYS A 29 5.555 2.053 -9.727 1.00 0.00 C ATOM 449 SG CYS A 29 6.972 2.971 -9.075 1.00 0.00 S ATOM 0 H CYS A 29 3.572 0.327 -10.279 1.00 0.00 H new ATOM 0 HA CYS A 29 5.239 1.085 -7.841 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.932 1.323 -10.444 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.932 2.753 -10.283 1.00 0.00 H new ATOM 454 N THR A 30 2.896 1.712 -7.166 1.00 0.00 N ATOM 455 CA THR A 30 1.694 2.380 -6.579 1.00 0.00 C ATOM 456 C THR A 30 1.857 2.609 -5.058 1.00 0.00 C ATOM 457 O THR A 30 2.909 2.352 -4.493 1.00 0.00 O ATOM 458 CB THR A 30 0.485 1.459 -6.940 1.00 0.00 C ATOM 459 OG1 THR A 30 -0.687 2.062 -6.410 1.00 0.00 O ATOM 460 CG2 THR A 30 0.598 0.070 -6.275 1.00 0.00 C ATOM 0 H THR A 30 3.248 0.923 -6.624 1.00 0.00 H new ATOM 0 HA THR A 30 1.542 3.380 -6.984 1.00 0.00 H new ATOM 0 HB THR A 30 0.462 1.339 -8.023 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.404 2.024 -7.077 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.263 -0.538 -6.553 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.512 -0.421 -6.610 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.625 0.186 -5.192 1.00 0.00 H new ATOM 468 N ASN A 31 0.795 3.094 -4.456 1.00 0.00 N ATOM 469 CA ASN A 31 0.793 3.373 -2.990 1.00 0.00 C ATOM 470 C ASN A 31 -0.589 3.196 -2.345 1.00 0.00 C ATOM 471 O ASN A 31 -1.606 3.420 -2.975 1.00 0.00 O ATOM 472 CB ASN A 31 1.294 4.826 -2.765 1.00 0.00 C ATOM 473 CG ASN A 31 0.407 5.858 -3.478 1.00 0.00 C ATOM 474 OD1 ASN A 31 -0.283 5.575 -4.438 1.00 0.00 O ATOM 475 ND2 ASN A 31 0.403 7.081 -3.030 1.00 0.00 N ATOM 0 H ASN A 31 -0.082 3.310 -4.930 1.00 0.00 H new ATOM 0 HA ASN A 31 1.452 2.648 -2.512 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.313 5.041 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.318 4.916 -3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.175 7.789 -3.484 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.978 7.331 -2.225 1.00 0.00 H new ATOM 482 N CYS A 32 -0.561 2.796 -1.096 1.00 0.00 N ATOM 483 CA CYS A 32 -1.818 2.572 -0.310 1.00 0.00 C ATOM 484 C CYS A 32 -2.739 3.799 -0.340 1.00 0.00 C ATOM 485 O CYS A 32 -3.948 3.662 -0.371 1.00 0.00 O ATOM 486 CB CYS A 32 -1.458 2.253 1.153 1.00 0.00 C ATOM 487 SG CYS A 32 -2.862 2.202 2.295 1.00 0.00 S ATOM 0 H CYS A 32 0.298 2.611 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.349 1.737 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.949 1.290 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.748 3.000 1.508 1.00 0.00 H new ATOM 492 N CYS A 33 -2.124 4.957 -0.328 1.00 0.00 N ATOM 493 CA CYS A 33 -2.884 6.248 -0.354 1.00 0.00 C ATOM 494 C CYS A 33 -3.850 6.245 -1.547 1.00 0.00 C ATOM 495 O CYS A 33 -4.990 6.640 -1.414 1.00 0.00 O ATOM 496 CB CYS A 33 -1.883 7.404 -0.482 1.00 0.00 C ATOM 497 SG CYS A 33 -2.468 9.115 -0.379 1.00 0.00 S ATOM 0 H CYS A 33 -1.110 5.064 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.461 6.368 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.130 7.270 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.376 7.291 -1.440 1.00 0.00 H new ATOM 502 N ALA A 34 -3.368 5.798 -2.680 1.00 0.00 N ATOM 503 CA ALA A 34 -4.232 5.752 -3.900 1.00 0.00 C ATOM 504 C ALA A 34 -5.344 4.710 -3.696 1.00 0.00 C ATOM 505 O ALA A 34 -6.512 5.016 -3.845 1.00 0.00 O ATOM 506 CB ALA A 34 -3.366 5.377 -5.113 1.00 0.00 C ATOM 0 H ALA A 34 -2.414 5.463 -2.813 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.689 6.726 -4.074 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.988 5.341 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.583 6.123 -5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.912 4.400 -4.948 1.00 0.00 H new ATOM 512 N GLY A 35 -4.933 3.512 -3.359 1.00 0.00 N ATOM 513 CA GLY A 35 -5.886 2.390 -3.124 1.00 0.00 C ATOM 514 C GLY A 35 -7.005 2.724 -2.130 1.00 0.00 C ATOM 515 O GLY A 35 -6.796 3.467 -1.190 1.00 0.00 O ATOM 0 H GLY A 35 -3.952 3.262 -3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.333 2.100 -4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.332 1.527 -2.756 1.00 0.00 H new ATOM 519 N THR A 36 -8.155 2.149 -2.380 1.00 0.00 N ATOM 520 CA THR A 36 -9.352 2.368 -1.508 1.00 0.00 C ATOM 521 C THR A 36 -9.997 1.003 -1.213 1.00 0.00 C ATOM 522 O THR A 36 -9.464 -0.017 -1.603 1.00 0.00 O ATOM 523 CB THR A 36 -10.359 3.296 -2.241 1.00 0.00 C ATOM 524 OG1 THR A 36 -9.568 4.282 -2.893 1.00 0.00 O ATOM 525 CG2 THR A 36 -11.212 4.152 -1.289 1.00 0.00 C ATOM 0 H THR A 36 -8.318 1.523 -3.169 1.00 0.00 H new ATOM 0 HA THR A 36 -9.061 2.842 -0.571 1.00 0.00 H new ATOM 0 HB THR A 36 -10.993 2.660 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.059 4.787 -2.225 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.892 4.775 -1.870 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.788 3.501 -0.632 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.561 4.788 -0.689 1.00 0.00 H new ATOM 533 N LYS A 37 -11.120 1.032 -0.536 1.00 0.00 N ATOM 534 CA LYS A 37 -11.881 -0.208 -0.156 1.00 0.00 C ATOM 535 C LYS A 37 -11.803 -1.324 -1.217 1.00 0.00 C ATOM 536 O LYS A 37 -11.997 -1.088 -2.394 1.00 0.00 O ATOM 537 CB LYS A 37 -13.363 0.221 0.115 1.00 0.00 C ATOM 538 CG LYS A 37 -14.404 -0.863 -0.264 1.00 0.00 C ATOM 539 CD LYS A 37 -15.809 -0.383 0.160 1.00 0.00 C ATOM 540 CE LYS A 37 -16.856 -1.457 -0.190 1.00 0.00 C ATOM 541 NZ LYS A 37 -16.566 -2.722 0.546 1.00 0.00 N ATOM 0 H LYS A 37 -11.559 1.896 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.429 -0.643 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.474 0.465 1.171 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.577 1.130 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.378 -1.050 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.163 -1.805 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.826 -0.181 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -16.051 0.552 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -17.853 -1.100 0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.851 -1.644 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.420 -3.316 0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.799 -3.235 0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.277 -2.499 1.520 1.00 0.00 H new ATOM 555 N GLY A 38 -11.516 -2.507 -0.734 1.00 0.00 N ATOM 556 CA GLY A 38 -11.398 -3.707 -1.611 1.00 0.00 C ATOM 557 C GLY A 38 -9.929 -3.975 -1.947 1.00 0.00 C ATOM 558 O GLY A 38 -9.493 -5.111 -1.944 1.00 0.00 O ATOM 0 H GLY A 38 -11.355 -2.693 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.828 -4.575 -1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.966 -3.553 -2.528 1.00 0.00 H new ATOM 562 N CYS A 39 -9.210 -2.916 -2.225 1.00 0.00 N ATOM 563 CA CYS A 39 -7.764 -3.042 -2.570 1.00 0.00 C ATOM 564 C CYS A 39 -6.959 -3.582 -1.389 1.00 0.00 C ATOM 565 O CYS A 39 -7.337 -3.402 -0.250 1.00 0.00 O ATOM 566 CB CYS A 39 -7.243 -1.679 -2.978 1.00 0.00 C ATOM 567 SG CYS A 39 -8.045 -0.834 -4.364 1.00 0.00 S ATOM 0 H CYS A 39 -9.569 -1.961 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.654 -3.748 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.306 -1.025 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.186 -1.786 -3.221 1.00 0.00 H new ATOM 572 N LYS A 40 -5.869 -4.222 -1.721 1.00 0.00 N ATOM 573 CA LYS A 40 -4.953 -4.828 -0.704 1.00 0.00 C ATOM 574 C LYS A 40 -3.508 -4.577 -1.132 1.00 0.00 C ATOM 575 O LYS A 40 -3.002 -5.255 -2.001 1.00 0.00 O ATOM 576 CB LYS A 40 -5.248 -6.342 -0.624 1.00 0.00 C ATOM 577 CG LYS A 40 -6.684 -6.561 -0.079 1.00 0.00 C ATOM 578 CD LYS A 40 -7.089 -8.052 -0.146 1.00 0.00 C ATOM 579 CE LYS A 40 -7.164 -8.539 -1.615 1.00 0.00 C ATOM 580 NZ LYS A 40 -8.081 -7.670 -2.408 1.00 0.00 N ATOM 0 H LYS A 40 -5.565 -4.355 -2.686 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.108 -4.383 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.149 -6.795 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.522 -6.831 0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.741 -6.212 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.390 -5.964 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.366 -8.654 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.056 -8.193 0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.169 -8.528 -2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.515 -9.571 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.668 -8.261 -3.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.693 -7.132 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.521 -7.010 -2.985 1.00 0.00 H new ATOM 594 N TYR A 41 -2.896 -3.604 -0.505 1.00 0.00 N ATOM 595 CA TYR A 41 -1.488 -3.227 -0.802 1.00 0.00 C ATOM 596 C TYR A 41 -0.470 -3.960 0.087 1.00 0.00 C ATOM 597 O TYR A 41 -0.511 -3.851 1.296 1.00 0.00 O ATOM 598 CB TYR A 41 -1.362 -1.715 -0.609 1.00 0.00 C ATOM 599 CG TYR A 41 -1.933 -0.947 -1.814 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.264 -1.042 -2.181 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.100 -0.134 -2.557 1.00 0.00 C ATOM 602 CE1 TYR A 41 -3.738 -0.336 -3.268 1.00 0.00 C ATOM 603 CE2 TYR A 41 -1.580 0.566 -3.637 1.00 0.00 C ATOM 604 CZ TYR A 41 -2.901 0.472 -4.003 1.00 0.00 C ATOM 605 OH TYR A 41 -3.376 1.184 -5.085 1.00 0.00 O ATOM 0 H TYR A 41 -3.333 -3.040 0.224 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.259 -3.520 -1.827 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.889 -1.417 0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.314 -1.450 -0.470 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.934 -1.671 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.058 -0.047 -2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.779 -0.419 -3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.912 1.197 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.624 1.585 -5.568 1.00 0.00 H new ATOM 615 N PHE A 42 0.403 -4.686 -0.566 1.00 0.00 N ATOM 616 CA PHE A 42 1.479 -5.474 0.098 1.00 0.00 C ATOM 617 C PHE A 42 2.875 -5.133 -0.439 1.00 0.00 C ATOM 618 O PHE A 42 3.044 -4.752 -1.586 1.00 0.00 O ATOM 619 CB PHE A 42 1.238 -6.985 -0.119 1.00 0.00 C ATOM 620 CG PHE A 42 0.069 -7.279 -1.067 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.112 -6.909 -2.397 1.00 0.00 C ATOM 622 CD2 PHE A 42 -1.050 -7.926 -0.579 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.955 -7.189 -3.218 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.115 -8.206 -1.402 1.00 0.00 C ATOM 625 CZ PHE A 42 -2.067 -7.835 -2.725 1.00 0.00 C ATOM 0 H PHE A 42 0.409 -4.765 -1.583 1.00 0.00 H new ATOM 0 HA PHE A 42 1.443 -5.218 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.145 -7.437 -0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.045 -7.458 0.844 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.980 -6.402 -2.791 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.088 -8.215 0.461 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.921 -6.900 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.984 -8.714 -1.012 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.901 -8.050 -3.377 1.00 0.00 H new ATOM 635 N SER A 43 3.819 -5.294 0.456 1.00 0.00 N ATOM 636 CA SER A 43 5.255 -5.046 0.195 1.00 0.00 C ATOM 637 C SER A 43 5.858 -6.173 -0.652 1.00 0.00 C ATOM 638 O SER A 43 5.187 -7.107 -1.048 1.00 0.00 O ATOM 639 CB SER A 43 5.953 -4.974 1.528 1.00 0.00 C ATOM 640 OG SER A 43 5.325 -3.919 2.235 1.00 0.00 O ATOM 0 H SER A 43 3.630 -5.606 1.409 1.00 0.00 H new ATOM 0 HA SER A 43 5.378 -4.115 -0.359 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.862 -5.916 2.069 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.018 -4.781 1.402 1.00 0.00 H new ATOM 0 HG SER A 43 5.727 -3.065 1.972 1.00 0.00 H new ATOM 646 N ASP A 44 7.134 -6.020 -0.890 1.00 0.00 N ATOM 647 CA ASP A 44 7.916 -7.013 -1.696 1.00 0.00 C ATOM 648 C ASP A 44 8.512 -8.080 -0.776 1.00 0.00 C ATOM 649 O ASP A 44 8.840 -9.168 -1.210 1.00 0.00 O ATOM 650 CB ASP A 44 9.047 -6.277 -2.449 1.00 0.00 C ATOM 651 CG ASP A 44 9.123 -6.820 -3.886 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.312 -6.377 -4.683 1.00 0.00 O ATOM 653 OD2 ASP A 44 9.989 -7.650 -4.107 1.00 0.00 O ATOM 0 H ASP A 44 7.683 -5.229 -0.552 1.00 0.00 H new ATOM 0 HA ASP A 44 7.255 -7.499 -2.414 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.856 -5.204 -2.461 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.999 -6.426 -1.939 1.00 0.00 H new ATOM 658 N ASP A 45 8.628 -7.716 0.475 1.00 0.00 N ATOM 659 CA ASP A 45 9.185 -8.629 1.517 1.00 0.00 C ATOM 660 C ASP A 45 8.156 -9.723 1.870 1.00 0.00 C ATOM 661 O ASP A 45 8.392 -10.539 2.740 1.00 0.00 O ATOM 662 CB ASP A 45 9.531 -7.756 2.747 1.00 0.00 C ATOM 663 CG ASP A 45 10.047 -8.613 3.919 1.00 0.00 C ATOM 664 OD1 ASP A 45 11.181 -9.053 3.816 1.00 0.00 O ATOM 665 OD2 ASP A 45 9.272 -8.779 4.850 1.00 0.00 O ATOM 0 H ASP A 45 8.352 -6.799 0.826 1.00 0.00 H new ATOM 0 HA ASP A 45 10.079 -9.140 1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.287 -7.021 2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.647 -7.202 3.062 1.00 0.00 H new ATOM 670 N GLY A 46 7.039 -9.715 1.180 1.00 0.00 N ATOM 671 CA GLY A 46 5.975 -10.713 1.434 1.00 0.00 C ATOM 672 C GLY A 46 5.408 -10.360 2.806 1.00 0.00 C ATOM 673 O GLY A 46 5.444 -11.151 3.728 1.00 0.00 O ATOM 0 H GLY A 46 6.826 -9.044 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.203 -10.668 0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.376 -11.726 1.423 1.00 0.00 H new ATOM 677 N THR A 47 4.898 -9.156 2.867 1.00 0.00 N ATOM 678 CA THR A 47 4.301 -8.604 4.095 1.00 0.00 C ATOM 679 C THR A 47 3.258 -7.546 3.706 1.00 0.00 C ATOM 680 O THR A 47 3.579 -6.509 3.159 1.00 0.00 O ATOM 681 CB THR A 47 5.423 -7.974 4.936 1.00 0.00 C ATOM 682 OG1 THR A 47 6.303 -9.037 5.273 1.00 0.00 O ATOM 683 CG2 THR A 47 4.909 -7.445 6.288 1.00 0.00 C ATOM 0 H THR A 47 4.876 -8.515 2.074 1.00 0.00 H new ATOM 0 HA THR A 47 3.810 -9.384 4.677 1.00 0.00 H new ATOM 0 HB THR A 47 5.868 -7.158 4.367 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.223 -8.783 5.052 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.737 -7.009 6.847 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.148 -6.684 6.115 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.478 -8.267 6.860 1.00 0.00 H new ATOM 691 N PHE A 48 2.031 -7.871 4.014 1.00 0.00 N ATOM 692 CA PHE A 48 0.874 -6.975 3.719 1.00 0.00 C ATOM 693 C PHE A 48 0.994 -5.653 4.488 1.00 0.00 C ATOM 694 O PHE A 48 1.326 -5.643 5.657 1.00 0.00 O ATOM 695 CB PHE A 48 -0.398 -7.764 4.098 1.00 0.00 C ATOM 696 CG PHE A 48 -1.652 -6.878 4.120 1.00 0.00 C ATOM 697 CD1 PHE A 48 -1.953 -6.194 5.281 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.489 -6.752 3.024 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.068 -5.395 5.361 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.611 -5.951 3.104 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.896 -5.276 4.274 1.00 0.00 C ATOM 0 H PHE A 48 1.775 -8.746 4.471 1.00 0.00 H new ATOM 0 HA PHE A 48 0.841 -6.697 2.666 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.543 -8.577 3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.261 -8.219 5.079 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.303 -6.288 6.138 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.265 -7.279 2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.291 -4.864 6.274 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.266 -5.853 2.251 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.775 -4.651 4.334 1.00 0.00 H new ATOM 711 N VAL A 49 0.714 -4.581 3.787 1.00 0.00 N ATOM 712 CA VAL A 49 0.785 -3.214 4.398 1.00 0.00 C ATOM 713 C VAL A 49 -0.614 -2.659 4.716 1.00 0.00 C ATOM 714 O VAL A 49 -0.885 -2.405 5.874 1.00 0.00 O ATOM 715 CB VAL A 49 1.527 -2.273 3.411 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.666 -0.853 4.013 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.931 -2.846 3.161 1.00 0.00 C ATOM 0 H VAL A 49 0.436 -4.594 2.806 1.00 0.00 H new ATOM 0 HA VAL A 49 1.326 -3.276 5.342 1.00 0.00 H new ATOM 0 HB VAL A 49 0.961 -2.206 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.189 -0.208 3.307 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.676 -0.444 4.214 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.232 -0.906 4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.470 -2.199 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.475 -2.902 4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.845 -3.844 2.732 1.00 0.00 H new ATOM 727 N CYS A 50 -1.461 -2.479 3.728 1.00 0.00 N ATOM 728 CA CYS A 50 -2.827 -1.936 4.034 1.00 0.00 C ATOM 729 C CYS A 50 -3.844 -2.514 3.054 1.00 0.00 C ATOM 730 O CYS A 50 -3.484 -3.206 2.123 1.00 0.00 O ATOM 731 CB CYS A 50 -2.861 -0.400 3.889 1.00 0.00 C ATOM 732 SG CYS A 50 -3.447 0.269 2.309 1.00 0.00 S ATOM 0 H CYS A 50 -1.274 -2.679 2.745 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.069 -2.214 5.060 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.494 0.000 4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.854 -0.022 4.064 1.00 0.00 H new ATOM 737 N GLU A 51 -5.090 -2.204 3.309 1.00 0.00 N ATOM 738 CA GLU A 51 -6.200 -2.685 2.439 1.00 0.00 C ATOM 739 C GLU A 51 -7.086 -1.457 2.198 1.00 0.00 C ATOM 740 O GLU A 51 -7.933 -1.112 3.000 1.00 0.00 O ATOM 741 CB GLU A 51 -6.951 -3.840 3.183 1.00 0.00 C ATOM 742 CG GLU A 51 -8.407 -4.042 2.689 1.00 0.00 C ATOM 743 CD GLU A 51 -8.973 -5.318 3.335 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.519 -5.186 4.419 1.00 0.00 O ATOM 745 OE2 GLU A 51 -8.827 -6.352 2.704 1.00 0.00 O ATOM 0 H GLU A 51 -5.387 -1.628 4.097 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.869 -3.094 1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.397 -4.769 3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.963 -3.627 4.252 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.019 -3.180 2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.429 -4.126 1.602 1.00 0.00 H new ATOM 752 N GLY A 52 -6.836 -0.830 1.077 1.00 0.00 N ATOM 753 CA GLY A 52 -7.604 0.384 0.687 1.00 0.00 C ATOM 754 C GLY A 52 -7.366 1.559 1.641 1.00 0.00 C ATOM 755 O GLY A 52 -6.306 1.678 2.225 1.00 0.00 O ATOM 0 H GLY A 52 -6.121 -1.115 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.323 0.678 -0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.668 0.146 0.666 1.00 0.00 H new ATOM 759 N GLU A 53 -8.370 2.392 1.762 1.00 0.00 N ATOM 760 CA GLU A 53 -8.280 3.584 2.661 1.00 0.00 C ATOM 761 C GLU A 53 -9.691 4.037 3.068 1.00 0.00 C ATOM 762 O GLU A 53 -9.881 4.476 4.186 1.00 0.00 O ATOM 763 CB GLU A 53 -7.534 4.734 1.922 1.00 0.00 C ATOM 764 CG GLU A 53 -8.400 5.326 0.785 1.00 0.00 C ATOM 765 CD GLU A 53 -7.597 6.293 -0.094 1.00 0.00 C ATOM 766 OE1 GLU A 53 -6.914 7.126 0.480 1.00 0.00 O ATOM 767 OE2 GLU A 53 -7.718 6.143 -1.301 1.00 0.00 O ATOM 0 H GLU A 53 -9.258 2.295 1.270 1.00 0.00 H new ATOM 0 HA GLU A 53 -7.725 3.321 3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.277 5.519 2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.598 4.357 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.795 4.518 0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.256 5.848 1.213 1.00 0.00 H new ATOM 774 N SER A 54 -10.633 3.923 2.157 1.00 0.00 N ATOM 775 CA SER A 54 -12.038 4.338 2.470 1.00 0.00 C ATOM 776 C SER A 54 -13.002 3.214 2.035 1.00 0.00 C ATOM 777 O SER A 54 -13.659 3.342 1.012 1.00 0.00 O ATOM 778 CB SER A 54 -12.323 5.676 1.723 1.00 0.00 C ATOM 779 OG SER A 54 -11.370 6.587 2.252 1.00 0.00 O ATOM 0 H SER A 54 -10.488 3.562 1.214 1.00 0.00 H new ATOM 0 HA SER A 54 -12.182 4.500 3.538 1.00 0.00 H new ATOM 0 HB2 SER A 54 -12.207 5.562 0.645 1.00 0.00 H new ATOM 0 HB3 SER A 54 -13.342 6.020 1.900 1.00 0.00 H new ATOM 0 HG SER A 54 -11.483 7.463 1.827 1.00 0.00 H new