USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 383 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 35 SER OG : rot 180:sc= 0.772 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -159:sc= 2.49 (180deg=1.23) USER MOD Single : A 1 VAL N :NH3+ 175:sc= -0.339 (180deg=-0.366) USER MOD Single : A 5 TYR OH : rot 150:sc= 0.591 USER MOD Single : A 8 GLN : amide:sc= 0.956 K(o=0.96,f=-0.0048) USER MOD Single : A 9 ASN : amide:sc= -0.138 K(o=-0.14,f=-3.5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.44 K(o=1.4,f=-9.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.0707 X(o=-0.071,f=-0.071) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.962 K(o=-0.96,f=-3!) USER MOD Single : A 27 THR OG1 : rot -9:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 1.07 (180deg=0.899) USER MOD Single : A 29 ASN : amide:sc= 0.99 K(o=0.99,f=-0.48) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= -0.406! (180deg=-2.89!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -103:sc= 0.00595 USER MOD Single : A 42 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-8.4!) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= 0.469 (180deg=0.434) USER MOD Single : A 47 TYR OH : rot -142:sc= 1.32 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.272 K(o=-0.27,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.139 -0.060 5.866 1.00 0.00 N ATOM 2 CA VAL A 1 -12.901 -0.547 5.285 1.00 0.00 C ATOM 3 C VAL A 1 -12.984 -0.431 3.764 1.00 0.00 C ATOM 4 O VAL A 1 -14.080 -0.290 3.219 1.00 0.00 O ATOM 5 CB VAL A 1 -12.612 -1.993 5.734 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.285 -2.052 7.230 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.778 -2.940 5.420 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.124 -0.214 6.894 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.238 0.956 5.669 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.943 -0.573 5.451 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.068 0.062 5.637 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.744 -2.327 5.166 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.086 -3.084 7.518 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.405 -1.442 7.435 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.131 -1.672 7.803 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.529 -3.947 5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.674 -2.597 5.937 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.960 -2.949 4.345 1.00 0.00 H new ATOM 17 N ARG A 2 -11.837 -0.486 3.087 1.00 0.00 N ATOM 18 CA ARG A 2 -11.748 -0.484 1.636 1.00 0.00 C ATOM 19 C ARG A 2 -10.449 -1.155 1.231 1.00 0.00 C ATOM 20 O ARG A 2 -9.517 -1.258 2.024 1.00 0.00 O ATOM 21 CB ARG A 2 -11.788 0.944 1.070 1.00 0.00 C ATOM 22 CG ARG A 2 -10.685 1.822 1.678 1.00 0.00 C ATOM 23 CD ARG A 2 -10.652 3.207 1.028 1.00 0.00 C ATOM 24 NE ARG A 2 -10.302 4.285 1.963 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.132 4.572 2.549 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.118 3.708 2.601 1.00 0.00 N ATOM 27 NH2 ARG A 2 -9.009 5.745 3.156 1.00 0.00 N ATOM 0 H ARG A 2 -10.928 -0.534 3.546 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.604 -1.025 1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.672 0.910 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.762 1.389 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.850 1.926 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.718 1.335 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.932 3.199 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.628 3.418 0.591 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.069 4.913 2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.215 2.783 2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.246 3.972 3.059 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.792 6.398 3.167 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.131 5.994 3.612 1.00 0.00 H new ATOM 38 N ASP A 3 -10.363 -1.547 -0.027 1.00 0.00 N ATOM 39 CA ASP A 3 -9.119 -1.907 -0.670 1.00 0.00 C ATOM 40 C ASP A 3 -8.424 -0.612 -1.090 1.00 0.00 C ATOM 41 O ASP A 3 -9.075 0.415 -1.283 1.00 0.00 O ATOM 42 CB ASP A 3 -9.402 -2.838 -1.855 1.00 0.00 C ATOM 43 CG ASP A 3 -10.328 -2.215 -2.894 1.00 0.00 C ATOM 44 OD1 ASP A 3 -11.354 -1.633 -2.476 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.994 -2.351 -4.091 1.00 0.00 O ATOM 0 H ASP A 3 -11.174 -1.625 -0.640 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.459 -2.454 0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.459 -3.107 -2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.848 -3.762 -1.486 1.00 0.00 H new ATOM 49 N ALA A 4 -7.091 -0.622 -1.147 1.00 0.00 N ATOM 50 CA ALA A 4 -6.321 0.601 -1.311 1.00 0.00 C ATOM 51 C ALA A 4 -4.852 0.279 -1.533 1.00 0.00 C ATOM 52 O ALA A 4 -4.334 -0.671 -0.948 1.00 0.00 O ATOM 53 CB ALA A 4 -6.440 1.459 -0.047 1.00 0.00 C ATOM 0 H ALA A 4 -6.526 -1.469 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.713 1.138 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.862 2.375 -0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.486 1.711 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.056 0.902 0.808 1.00 0.00 H new ATOM 59 N TYR A 5 -4.167 1.121 -2.311 1.00 0.00 N ATOM 60 CA TYR A 5 -2.715 1.145 -2.321 1.00 0.00 C ATOM 61 C TYR A 5 -2.304 1.846 -1.036 1.00 0.00 C ATOM 62 O TYR A 5 -2.603 3.028 -0.884 1.00 0.00 O ATOM 63 CB TYR A 5 -2.191 1.914 -3.540 1.00 0.00 C ATOM 64 CG TYR A 5 -2.187 1.139 -4.844 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.297 0.063 -5.010 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.015 1.526 -5.915 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.213 -0.605 -6.243 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.910 0.876 -7.158 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.013 -0.192 -7.321 1.00 0.00 C ATOM 70 OH TYR A 5 -1.909 -0.824 -8.527 1.00 0.00 O ATOM 0 H TYR A 5 -4.603 1.794 -2.941 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.302 0.138 -2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.797 2.810 -3.671 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.174 2.245 -3.330 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.675 -0.252 -4.185 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.732 2.323 -5.782 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.533 -1.436 -6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.520 1.199 -7.988 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.771 -0.785 -8.992 1.00 0.00 H new ATOM 79 N ILE A 6 -1.673 1.147 -0.093 1.00 0.00 N ATOM 80 CA ILE A 6 -1.255 1.794 1.136 1.00 0.00 C ATOM 81 C ILE A 6 0.027 2.590 0.896 1.00 0.00 C ATOM 82 O ILE A 6 0.877 2.187 0.101 1.00 0.00 O ATOM 83 CB ILE A 6 -1.111 0.750 2.248 1.00 0.00 C ATOM 84 CG1 ILE A 6 -1.039 1.465 3.602 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.090 -0.181 2.033 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.088 0.449 4.731 1.00 0.00 C ATOM 0 H ILE A 6 -1.447 0.155 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.012 2.506 1.463 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.989 0.104 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.120 2.048 3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.868 2.166 3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.144 -0.900 2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.026 -0.713 1.089 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.007 0.408 2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.036 0.967 5.689 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.019 -0.115 4.673 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.244 -0.235 4.642 1.00 0.00 H new ATOM 97 N ALA A 7 0.177 3.714 1.598 1.00 0.00 N ATOM 98 CA ALA A 7 1.417 4.482 1.604 1.00 0.00 C ATOM 99 C ALA A 7 1.583 5.216 2.930 1.00 0.00 C ATOM 100 O ALA A 7 0.634 5.291 3.708 1.00 0.00 O ATOM 101 CB ALA A 7 1.430 5.449 0.423 1.00 0.00 C ATOM 0 H ALA A 7 -0.560 4.116 2.178 1.00 0.00 H new ATOM 0 HA ALA A 7 2.263 3.803 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.358 6.021 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.358 4.887 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.583 6.131 0.502 1.00 0.00 H new ATOM 107 N GLN A 8 2.791 5.729 3.185 1.00 0.00 N ATOM 108 CA GLN A 8 3.155 6.410 4.416 1.00 0.00 C ATOM 109 C GLN A 8 3.438 7.890 4.136 1.00 0.00 C ATOM 110 O GLN A 8 3.155 8.393 3.047 1.00 0.00 O ATOM 111 CB GLN A 8 4.370 5.678 5.009 1.00 0.00 C ATOM 112 CG GLN A 8 5.661 5.947 4.221 1.00 0.00 C ATOM 113 CD GLN A 8 6.522 4.697 4.083 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.259 4.331 4.992 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.437 4.032 2.937 1.00 0.00 N ATOM 0 H GLN A 8 3.560 5.676 2.516 1.00 0.00 H new ATOM 0 HA GLN A 8 2.341 6.386 5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.508 5.990 6.044 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.173 4.606 5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.408 6.323 3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.234 6.728 4.721 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.814 4.363 2.200 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.995 3.190 2.793 1.00 0.00 H new ATOM 122 N ASN A 9 4.051 8.567 5.110 1.00 0.00 N ATOM 123 CA ASN A 9 4.637 9.892 4.956 1.00 0.00 C ATOM 124 C ASN A 9 5.631 9.891 3.782 1.00 0.00 C ATOM 125 O ASN A 9 6.665 9.239 3.876 1.00 0.00 O ATOM 126 CB ASN A 9 5.341 10.309 6.258 1.00 0.00 C ATOM 127 CG ASN A 9 6.357 9.279 6.755 1.00 0.00 C ATOM 128 OD1 ASN A 9 5.981 8.155 7.073 1.00 0.00 O ATOM 129 ND2 ASN A 9 7.634 9.643 6.844 1.00 0.00 N ATOM 0 H ASN A 9 4.154 8.194 6.054 1.00 0.00 H new ATOM 0 HA ASN A 9 3.847 10.612 4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.847 11.261 6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.591 10.472 7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.331 8.980 7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.916 10.585 6.572 1.00 0.00 H new ATOM 135 N TYR A 10 5.387 10.591 2.670 1.00 0.00 N ATOM 136 CA TYR A 10 4.170 11.274 2.257 1.00 0.00 C ATOM 137 C TYR A 10 3.817 10.777 0.860 1.00 0.00 C ATOM 138 O TYR A 10 4.456 11.172 -0.109 1.00 0.00 O ATOM 139 CB TYR A 10 4.402 12.789 2.260 1.00 0.00 C ATOM 140 CG TYR A 10 3.117 13.583 2.359 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.352 13.840 1.206 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.629 13.970 3.622 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.115 14.497 1.313 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.391 14.624 3.727 1.00 0.00 C ATOM 145 CZ TYR A 10 0.635 14.890 2.575 1.00 0.00 C ATOM 146 OH TYR A 10 -0.571 15.515 2.690 1.00 0.00 O ATOM 0 H TYR A 10 6.118 10.701 1.967 1.00 0.00 H new ATOM 0 HA TYR A 10 3.349 11.064 2.942 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.050 13.050 3.097 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.929 13.072 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.717 13.532 0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.207 13.764 4.510 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.533 14.700 0.426 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.020 14.923 4.696 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.747 15.715 3.633 1.00 0.00 H new ATOM 155 N ASN A 11 2.832 9.885 0.757 1.00 0.00 N ATOM 156 CA ASN A 11 2.408 9.248 -0.488 1.00 0.00 C ATOM 157 C ASN A 11 3.474 8.277 -1.000 1.00 0.00 C ATOM 158 O ASN A 11 3.465 7.900 -2.174 1.00 0.00 O ATOM 159 CB ASN A 11 2.079 10.288 -1.582 1.00 0.00 C ATOM 160 CG ASN A 11 0.990 9.801 -2.539 1.00 0.00 C ATOM 161 OD1 ASN A 11 0.086 9.071 -2.157 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.050 10.183 -3.808 1.00 0.00 N ATOM 0 H ASN A 11 2.290 9.576 1.564 1.00 0.00 H new ATOM 0 HA ASN A 11 1.499 8.690 -0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.757 11.217 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.982 10.514 -2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.340 9.868 -4.470 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.806 10.792 -4.122 1.00 0.00 H new ATOM 168 N CYS A 12 4.432 7.902 -0.153 1.00 0.00 N ATOM 169 CA CYS A 12 5.555 7.069 -0.551 1.00 0.00 C ATOM 170 C CYS A 12 5.236 5.651 -0.089 1.00 0.00 C ATOM 171 O CYS A 12 4.843 5.438 1.058 1.00 0.00 O ATOM 172 CB CYS A 12 6.859 7.577 0.068 1.00 0.00 C ATOM 173 SG CYS A 12 7.267 9.338 -0.145 1.00 0.00 S ATOM 0 H CYS A 12 4.447 8.171 0.831 1.00 0.00 H new ATOM 0 HA CYS A 12 5.698 7.096 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.827 7.367 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.678 6.990 -0.347 1.00 0.00 H new ATOM 177 N VAL A 13 5.357 4.681 -0.988 1.00 0.00 N ATOM 178 CA VAL A 13 5.076 3.293 -0.675 1.00 0.00 C ATOM 179 C VAL A 13 6.291 2.708 0.038 1.00 0.00 C ATOM 180 O VAL A 13 7.364 3.307 0.073 1.00 0.00 O ATOM 181 CB VAL A 13 4.719 2.512 -1.952 1.00 0.00 C ATOM 182 CG1 VAL A 13 4.015 1.192 -1.624 1.00 0.00 C ATOM 183 CG2 VAL A 13 3.779 3.320 -2.858 1.00 0.00 C ATOM 0 H VAL A 13 5.652 4.839 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 13 4.211 3.218 -0.016 1.00 0.00 H new ATOM 0 HB VAL A 13 5.663 2.319 -2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.778 0.667 -2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.671 0.572 -1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.095 1.397 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.547 2.740 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.858 3.543 -2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.265 4.252 -3.147 1.00 0.00 H new ATOM 193 N TYR A 14 6.103 1.534 0.626 1.00 0.00 N ATOM 194 CA TYR A 14 7.160 0.783 1.275 1.00 0.00 C ATOM 195 C TYR A 14 7.931 0.006 0.207 1.00 0.00 C ATOM 196 O TYR A 14 7.411 -0.228 -0.883 1.00 0.00 O ATOM 197 CB TYR A 14 6.537 -0.158 2.312 1.00 0.00 C ATOM 198 CG TYR A 14 5.635 0.543 3.311 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.176 1.091 4.490 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.256 0.671 3.053 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.334 1.711 5.428 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.423 1.326 3.976 1.00 0.00 C ATOM 203 CZ TYR A 14 3.957 1.820 5.177 1.00 0.00 C ATOM 204 OH TYR A 14 3.142 2.383 6.113 1.00 0.00 O ATOM 0 H TYR A 14 5.194 1.072 0.664 1.00 0.00 H new ATOM 0 HA TYR A 14 7.854 1.447 1.791 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.962 -0.925 1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.335 -0.668 2.852 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.239 1.035 4.673 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.838 0.265 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.747 2.105 6.345 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.372 1.449 3.762 1.00 0.00 H new ATOM 0 HH TYR A 14 2.219 2.384 5.785 1.00 0.00 H new ATOM 213 N HIS A 15 9.155 -0.424 0.526 1.00 0.00 N ATOM 214 CA HIS A 15 9.971 -1.226 -0.382 1.00 0.00 C ATOM 215 C HIS A 15 9.241 -2.507 -0.801 1.00 0.00 C ATOM 216 O HIS A 15 9.386 -2.968 -1.932 1.00 0.00 O ATOM 217 CB HIS A 15 11.306 -1.573 0.290 1.00 0.00 C ATOM 218 CG HIS A 15 12.074 -0.374 0.790 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.655 -0.248 2.033 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.317 0.785 0.100 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.232 0.966 2.088 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.051 1.631 0.936 1.00 0.00 N ATOM 0 H HIS A 15 9.605 -0.225 1.420 1.00 0.00 H new ATOM 0 HA HIS A 15 10.160 -0.639 -1.281 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.115 -2.244 1.128 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.927 -2.119 -0.420 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.999 1.005 -0.908 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.768 1.353 2.942 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.384 2.569 0.714 1.00 0.00 H new ATOM 229 N CYS A 16 8.470 -3.079 0.129 1.00 0.00 N ATOM 230 CA CYS A 16 7.789 -4.355 -0.046 1.00 0.00 C ATOM 231 C CYS A 16 8.831 -5.465 -0.260 1.00 0.00 C ATOM 232 O CYS A 16 9.984 -5.290 0.131 1.00 0.00 O ATOM 233 CB CYS A 16 6.721 -4.243 -1.142 1.00 0.00 C ATOM 234 SG CYS A 16 5.385 -5.452 -1.041 1.00 0.00 S ATOM 0 H CYS A 16 8.302 -2.655 1.041 1.00 0.00 H new ATOM 0 HA CYS A 16 7.239 -4.633 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.288 -3.243 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.207 -4.343 -2.112 1.00 0.00 H new ATOM 238 N ALA A 17 8.455 -6.604 -0.851 1.00 0.00 N ATOM 239 CA ALA A 17 9.344 -7.727 -1.124 1.00 0.00 C ATOM 240 C ALA A 17 8.568 -8.806 -1.873 1.00 0.00 C ATOM 241 O ALA A 17 9.031 -9.289 -2.909 1.00 0.00 O ATOM 242 CB ALA A 17 9.923 -8.314 0.172 1.00 0.00 C ATOM 0 H ALA A 17 7.497 -6.770 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 17 10.176 -7.369 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.581 -9.149 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.490 -7.546 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.110 -8.664 0.808 1.00 0.00 H new ATOM 248 N ARG A 18 7.420 -9.195 -1.296 1.00 0.00 N ATOM 249 CA ARG A 18 6.479 -10.228 -1.725 1.00 0.00 C ATOM 250 C ARG A 18 5.073 -9.745 -1.378 1.00 0.00 C ATOM 251 O ARG A 18 4.897 -8.940 -0.461 1.00 0.00 O ATOM 252 CB ARG A 18 6.737 -11.549 -0.953 1.00 0.00 C ATOM 253 CG ARG A 18 7.480 -12.654 -1.719 1.00 0.00 C ATOM 254 CD ARG A 18 8.682 -12.038 -2.420 1.00 0.00 C ATOM 255 NE ARG A 18 9.643 -12.974 -3.005 1.00 0.00 N ATOM 256 CZ ARG A 18 10.666 -12.515 -3.748 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.793 -11.196 -3.963 1.00 0.00 N ATOM 258 NH2 ARG A 18 11.552 -13.373 -4.268 1.00 0.00 N ATOM 0 H ARG A 18 7.102 -8.748 -0.436 1.00 0.00 H new ATOM 0 HA ARG A 18 6.595 -10.408 -2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.307 -11.314 -0.054 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.776 -11.947 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.803 -13.437 -1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.816 -13.121 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.318 -11.383 -3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.210 -11.409 -1.704 1.00 0.00 H new ATOM 0 HE ARG A 18 9.537 -13.976 -2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.115 -10.547 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.567 -10.843 -4.526 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.451 -14.374 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.328 -13.026 -4.832 1.00 0.00 H new ATOM 269 N ASP A 19 4.071 -10.307 -2.051 1.00 0.00 N ATOM 270 CA ASP A 19 2.670 -10.165 -1.698 1.00 0.00 C ATOM 271 C ASP A 19 2.454 -10.447 -0.218 1.00 0.00 C ATOM 272 O ASP A 19 1.810 -9.659 0.462 1.00 0.00 O ATOM 273 CB ASP A 19 1.845 -11.100 -2.580 1.00 0.00 C ATOM 274 CG ASP A 19 2.078 -10.723 -4.028 1.00 0.00 C ATOM 275 OD1 ASP A 19 3.129 -11.165 -4.539 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.272 -9.911 -4.531 1.00 0.00 O ATOM 0 H ASP A 19 4.220 -10.887 -2.877 1.00 0.00 H new ATOM 0 HA ASP A 19 2.346 -9.139 -1.872 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.134 -12.137 -2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.787 -11.018 -2.333 1.00 0.00 H new ATOM 280 N ALA A 20 3.034 -11.536 0.291 1.00 0.00 N ATOM 281 CA ALA A 20 3.021 -11.861 1.713 1.00 0.00 C ATOM 282 C ALA A 20 3.553 -10.703 2.564 1.00 0.00 C ATOM 283 O ALA A 20 2.953 -10.370 3.579 1.00 0.00 O ATOM 284 CB ALA A 20 3.835 -13.134 1.957 1.00 0.00 C ATOM 0 H ALA A 20 3.529 -12.221 -0.280 1.00 0.00 H new ATOM 0 HA ALA A 20 1.988 -12.032 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.824 -13.375 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.398 -13.959 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.863 -12.976 1.631 1.00 0.00 H new ATOM 290 N TYR A 21 4.660 -10.065 2.160 1.00 0.00 N ATOM 291 CA TYR A 21 5.198 -8.925 2.901 1.00 0.00 C ATOM 292 C TYR A 21 4.149 -7.816 2.975 1.00 0.00 C ATOM 293 O TYR A 21 3.891 -7.262 4.040 1.00 0.00 O ATOM 294 CB TYR A 21 6.501 -8.419 2.263 1.00 0.00 C ATOM 295 CG TYR A 21 7.224 -7.349 3.061 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.750 -6.022 3.061 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.403 -7.664 3.764 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.444 -5.020 3.761 1.00 0.00 C ATOM 299 CE2 TYR A 21 9.105 -6.657 4.449 1.00 0.00 C ATOM 300 CZ TYR A 21 8.622 -5.339 4.456 1.00 0.00 C ATOM 301 OH TYR A 21 9.302 -4.372 5.132 1.00 0.00 O ATOM 0 H TYR A 21 5.195 -10.320 1.329 1.00 0.00 H new ATOM 0 HA TYR A 21 5.437 -9.245 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.174 -9.265 2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.275 -8.024 1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.849 -5.774 2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.768 -8.680 3.777 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.072 -4.006 3.764 1.00 0.00 H new ATOM 0 HE2 TYR A 21 10.019 -6.898 4.972 1.00 0.00 H new ATOM 0 HH TYR A 21 10.093 -4.765 5.557 1.00 0.00 H new ATOM 310 N CYS A 22 3.534 -7.483 1.837 1.00 0.00 N ATOM 311 CA CYS A 22 2.455 -6.501 1.821 1.00 0.00 C ATOM 312 C CYS A 22 1.299 -6.954 2.707 1.00 0.00 C ATOM 313 O CYS A 22 0.802 -6.169 3.500 1.00 0.00 O ATOM 314 CB CYS A 22 1.984 -6.263 0.387 1.00 0.00 C ATOM 315 SG CYS A 22 0.468 -5.311 0.175 1.00 0.00 S ATOM 0 H CYS A 22 3.764 -7.877 0.925 1.00 0.00 H new ATOM 0 HA CYS A 22 2.832 -5.560 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.783 -5.754 -0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.845 -7.233 -0.090 1.00 0.00 H new ATOM 319 N ASN A 23 0.896 -8.221 2.619 1.00 0.00 N ATOM 320 CA ASN A 23 -0.117 -8.826 3.475 1.00 0.00 C ATOM 321 C ASN A 23 0.217 -8.604 4.953 1.00 0.00 C ATOM 322 O ASN A 23 -0.652 -8.188 5.721 1.00 0.00 O ATOM 323 CB ASN A 23 -0.333 -10.306 3.089 1.00 0.00 C ATOM 324 CG ASN A 23 -0.186 -11.324 4.221 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.614 -12.248 4.135 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.983 -11.212 5.276 1.00 0.00 N ATOM 0 H ASN A 23 1.277 -8.870 1.931 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.076 -8.332 3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.331 -10.408 2.664 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.376 -10.563 2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.934 -11.900 6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.645 -10.438 5.335 1.00 0.00 H new ATOM 332 N GLU A 24 1.463 -8.863 5.357 1.00 0.00 N ATOM 333 CA GLU A 24 1.909 -8.620 6.709 1.00 0.00 C ATOM 334 C GLU A 24 1.696 -7.147 7.047 1.00 0.00 C ATOM 335 O GLU A 24 1.009 -6.839 8.017 1.00 0.00 O ATOM 336 CB GLU A 24 3.373 -9.055 6.866 1.00 0.00 C ATOM 337 CG GLU A 24 3.862 -8.670 8.261 1.00 0.00 C ATOM 338 CD GLU A 24 5.239 -9.210 8.607 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.877 -9.823 7.729 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.616 -8.963 9.775 1.00 0.00 O ATOM 0 H GLU A 24 2.184 -9.248 4.746 1.00 0.00 H new ATOM 0 HA GLU A 24 1.327 -9.212 7.415 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.463 -10.131 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.991 -8.577 6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.879 -7.583 8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.146 -9.033 8.998 1.00 0.00 H new ATOM 345 N LEU A 25 2.260 -6.236 6.255 1.00 0.00 N ATOM 346 CA LEU A 25 2.176 -4.803 6.505 1.00 0.00 C ATOM 347 C LEU A 25 0.718 -4.362 6.681 1.00 0.00 C ATOM 348 O LEU A 25 0.390 -3.600 7.590 1.00 0.00 O ATOM 349 CB LEU A 25 2.877 -4.063 5.355 1.00 0.00 C ATOM 350 CG LEU A 25 3.151 -2.594 5.710 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.531 -2.175 5.195 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.079 -1.683 5.107 1.00 0.00 C ATOM 0 H LEU A 25 2.791 -6.476 5.418 1.00 0.00 H new ATOM 0 HA LEU A 25 2.682 -4.555 7.438 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.817 -4.562 5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.258 -4.112 4.459 1.00 0.00 H new ATOM 0 HG LEU A 25 3.126 -2.495 6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.714 -1.132 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.296 -2.802 5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.566 -2.293 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.292 -0.647 5.370 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.080 -1.789 4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.101 -1.963 5.498 1.00 0.00 H new ATOM 363 N CYS A 26 -0.164 -4.869 5.825 1.00 0.00 N ATOM 364 CA CYS A 26 -1.593 -4.622 5.855 1.00 0.00 C ATOM 365 C CYS A 26 -2.149 -5.054 7.209 1.00 0.00 C ATOM 366 O CYS A 26 -2.735 -4.232 7.907 1.00 0.00 O ATOM 367 CB CYS A 26 -2.269 -5.325 4.669 1.00 0.00 C ATOM 368 SG CYS A 26 -1.823 -4.651 3.048 1.00 0.00 S ATOM 0 H CYS A 26 0.113 -5.487 5.063 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.804 -3.558 5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.009 -6.383 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.350 -5.260 4.791 1.00 0.00 H new ATOM 372 N THR A 27 -1.921 -6.300 7.636 1.00 0.00 N ATOM 373 CA THR A 27 -2.399 -6.759 8.943 1.00 0.00 C ATOM 374 C THR A 27 -1.853 -5.888 10.079 1.00 0.00 C ATOM 375 O THR A 27 -2.588 -5.533 10.995 1.00 0.00 O ATOM 376 CB THR A 27 -2.127 -8.258 9.151 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.754 -8.569 9.074 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.902 -9.113 8.142 1.00 0.00 C ATOM 0 H THR A 27 -1.413 -7.003 7.100 1.00 0.00 H new ATOM 0 HA THR A 27 -3.482 -6.642 8.962 1.00 0.00 H new ATOM 0 HB THR A 27 -2.473 -8.491 10.158 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.257 -7.783 8.765 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.687 -10.167 8.317 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.971 -8.936 8.261 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.600 -8.844 7.130 1.00 0.00 H new ATOM 386 N LYS A 28 -0.585 -5.489 9.985 1.00 0.00 N ATOM 387 CA LYS A 28 0.073 -4.577 10.900 1.00 0.00 C ATOM 388 C LYS A 28 -0.634 -3.214 10.925 1.00 0.00 C ATOM 389 O LYS A 28 -0.725 -2.594 11.981 1.00 0.00 O ATOM 390 CB LYS A 28 1.553 -4.479 10.485 1.00 0.00 C ATOM 391 CG LYS A 28 2.489 -5.302 11.382 1.00 0.00 C ATOM 392 CD LYS A 28 2.229 -6.810 11.225 1.00 0.00 C ATOM 393 CE LYS A 28 3.132 -7.677 12.115 1.00 0.00 C ATOM 394 NZ LYS A 28 4.553 -7.645 11.707 1.00 0.00 N ATOM 0 H LYS A 28 0.030 -5.809 9.237 1.00 0.00 H new ATOM 0 HA LYS A 28 0.019 -4.950 11.923 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.658 -4.818 9.454 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.862 -3.434 10.510 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.526 -5.081 11.129 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.346 -5.012 12.423 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.186 -7.019 11.464 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.380 -7.091 10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.049 -7.337 13.147 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.776 -8.707 12.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.136 -8.091 12.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.669 -8.163 10.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.855 -6.658 11.577 1.00 0.00 H new ATOM 404 N ASN A 29 -1.141 -2.746 9.779 1.00 0.00 N ATOM 405 CA ASN A 29 -1.892 -1.493 9.687 1.00 0.00 C ATOM 406 C ASN A 29 -3.364 -1.684 10.069 1.00 0.00 C ATOM 407 O ASN A 29 -4.036 -0.714 10.409 1.00 0.00 O ATOM 408 CB ASN A 29 -1.756 -0.876 8.287 1.00 0.00 C ATOM 409 CG ASN A 29 -0.437 -0.125 8.130 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.408 1.101 8.129 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.672 -0.843 7.988 1.00 0.00 N ATOM 0 H ASN A 29 -1.040 -3.229 8.886 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.461 -0.797 10.407 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.820 -1.662 7.535 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.587 -0.194 8.107 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.571 -0.375 7.875 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.624 -1.862 7.992 1.00 0.00 H new ATOM 417 N GLY A 30 -3.867 -2.921 10.014 1.00 0.00 N ATOM 418 CA GLY A 30 -5.207 -3.296 10.443 1.00 0.00 C ATOM 419 C GLY A 30 -6.122 -3.615 9.261 1.00 0.00 C ATOM 420 O GLY A 30 -7.298 -3.262 9.285 1.00 0.00 O ATOM 0 H GLY A 30 -3.330 -3.711 9.657 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.147 -4.164 11.099 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.640 -2.484 11.027 1.00 0.00 H new ATOM 424 N ALA A 31 -5.590 -4.301 8.244 1.00 0.00 N ATOM 425 CA ALA A 31 -6.325 -4.824 7.101 1.00 0.00 C ATOM 426 C ALA A 31 -6.035 -6.312 6.950 1.00 0.00 C ATOM 427 O ALA A 31 -4.884 -6.723 7.041 1.00 0.00 O ATOM 428 CB ALA A 31 -5.862 -4.114 5.837 1.00 0.00 C ATOM 0 H ALA A 31 -4.593 -4.513 8.199 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.392 -4.663 7.255 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.410 -4.503 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.048 -3.044 5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.795 -4.285 5.694 1.00 0.00 H new ATOM 434 N LYS A 32 -7.063 -7.120 6.693 1.00 0.00 N ATOM 435 CA LYS A 32 -6.951 -8.569 6.779 1.00 0.00 C ATOM 436 C LYS A 32 -5.949 -9.152 5.776 1.00 0.00 C ATOM 437 O LYS A 32 -5.369 -10.200 6.045 1.00 0.00 O ATOM 438 CB LYS A 32 -8.334 -9.238 6.702 1.00 0.00 C ATOM 439 CG LYS A 32 -8.949 -9.216 5.296 1.00 0.00 C ATOM 440 CD LYS A 32 -10.373 -9.795 5.260 1.00 0.00 C ATOM 441 CE LYS A 32 -11.482 -8.729 5.271 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.544 -7.949 6.524 1.00 0.00 N ATOM 0 H LYS A 32 -7.989 -6.788 6.422 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.537 -8.800 7.760 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.247 -10.272 7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.011 -8.736 7.393 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.969 -8.190 4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.313 -9.784 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.482 -10.409 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.508 -10.454 6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.326 -8.046 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.444 -9.216 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.038 -7.051 6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.058 -8.493 7.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.579 -7.754 6.859 1.00 0.00 H new ATOM 452 N SER A 33 -5.755 -8.520 4.609 1.00 0.00 N ATOM 453 CA SER A 33 -4.800 -9.020 3.631 1.00 0.00 C ATOM 454 C SER A 33 -4.385 -7.906 2.675 1.00 0.00 C ATOM 455 O SER A 33 -4.960 -6.815 2.694 1.00 0.00 O ATOM 456 CB SER A 33 -5.408 -10.212 2.876 1.00 0.00 C ATOM 457 OG SER A 33 -6.591 -9.812 2.214 1.00 0.00 O ATOM 0 H SER A 33 -6.245 -7.671 4.329 1.00 0.00 H new ATOM 0 HA SER A 33 -3.902 -9.363 4.145 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.690 -10.600 2.153 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.627 -11.021 3.573 1.00 0.00 H new ATOM 0 HG SER A 33 -6.972 -10.577 1.734 1.00 0.00 H new ATOM 462 N GLY A 34 -3.402 -8.209 1.824 1.00 0.00 N ATOM 463 CA GLY A 34 -2.956 -7.368 0.736 1.00 0.00 C ATOM 464 C GLY A 34 -2.190 -8.229 -0.259 1.00 0.00 C ATOM 465 O GLY A 34 -1.993 -9.417 -0.013 1.00 0.00 O ATOM 0 H GLY A 34 -2.881 -9.084 1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.809 -6.895 0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.319 -6.567 1.113 1.00 0.00 H new ATOM 469 N SER A 35 -1.780 -7.633 -1.378 1.00 0.00 N ATOM 470 CA SER A 35 -0.896 -8.249 -2.362 1.00 0.00 C ATOM 471 C SER A 35 -0.091 -7.114 -2.992 1.00 0.00 C ATOM 472 O SER A 35 -0.522 -5.965 -2.885 1.00 0.00 O ATOM 473 CB SER A 35 -1.716 -9.059 -3.374 1.00 0.00 C ATOM 474 OG SER A 35 -2.719 -8.260 -3.978 1.00 0.00 O ATOM 0 H SER A 35 -2.061 -6.685 -1.630 1.00 0.00 H new ATOM 0 HA SER A 35 -0.207 -8.965 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.056 -9.461 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.178 -9.910 -2.874 1.00 0.00 H new ATOM 0 HG SER A 35 -3.225 -8.800 -4.620 1.00 0.00 H new ATOM 479 N CYS A 36 1.069 -7.394 -3.590 1.00 0.00 N ATOM 480 CA CYS A 36 2.074 -6.376 -3.891 1.00 0.00 C ATOM 481 C CYS A 36 2.429 -6.341 -5.375 1.00 0.00 C ATOM 482 O CYS A 36 3.540 -6.711 -5.752 1.00 0.00 O ATOM 483 CB CYS A 36 3.305 -6.572 -2.997 1.00 0.00 C ATOM 484 SG CYS A 36 4.206 -5.034 -2.708 1.00 0.00 S ATOM 0 H CYS A 36 1.337 -8.335 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 36 1.649 -5.397 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.992 -6.990 -2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.973 -7.299 -3.459 1.00 0.00 H new ATOM 488 N PRO A 37 1.499 -5.904 -6.240 1.00 0.00 N ATOM 489 CA PRO A 37 1.713 -5.900 -7.673 1.00 0.00 C ATOM 490 C PRO A 37 2.874 -4.982 -8.055 1.00 0.00 C ATOM 491 O PRO A 37 2.741 -3.752 -8.055 1.00 0.00 O ATOM 492 CB PRO A 37 0.387 -5.452 -8.298 1.00 0.00 C ATOM 493 CG PRO A 37 -0.278 -4.649 -7.180 1.00 0.00 C ATOM 494 CD PRO A 37 0.170 -5.398 -5.927 1.00 0.00 C ATOM 0 HA PRO A 37 1.994 -6.887 -8.040 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.548 -4.844 -9.188 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.223 -6.303 -8.599 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.054 -3.611 -7.173 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.363 -4.636 -7.279 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.194 -4.737 -5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.515 -6.212 -5.688 1.00 0.00 H new ATOM 499 N TYR A 38 3.997 -5.591 -8.453 1.00 0.00 N ATOM 500 CA TYR A 38 4.927 -4.943 -9.362 1.00 0.00 C ATOM 501 C TYR A 38 4.163 -4.564 -10.623 1.00 0.00 C ATOM 502 O TYR A 38 3.198 -5.218 -11.013 1.00 0.00 O ATOM 503 CB TYR A 38 6.121 -5.827 -9.711 1.00 0.00 C ATOM 504 CG TYR A 38 7.041 -6.144 -8.547 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.741 -7.193 -7.657 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.198 -5.370 -8.348 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.599 -7.464 -6.577 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.068 -5.658 -7.283 1.00 0.00 C ATOM 509 CZ TYR A 38 8.760 -6.697 -6.388 1.00 0.00 C ATOM 510 OH TYR A 38 9.562 -6.935 -5.312 1.00 0.00 O ATOM 0 H TYR A 38 4.276 -6.527 -8.157 1.00 0.00 H new ATOM 0 HA TYR A 38 5.336 -4.060 -8.871 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.752 -6.763 -10.129 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.702 -5.336 -10.492 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.852 -7.789 -7.804 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.419 -4.551 -9.016 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.365 -8.264 -5.891 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.972 -5.082 -7.152 1.00 0.00 H new ATOM 0 HH TYR A 38 9.407 -6.248 -4.630 1.00 0.00 H new ATOM 519 N LEU A 39 4.588 -3.455 -11.215 1.00 0.00 N ATOM 520 CA LEU A 39 3.881 -2.771 -12.288 1.00 0.00 C ATOM 521 C LEU A 39 2.381 -2.597 -11.991 1.00 0.00 C ATOM 522 O LEU A 39 1.571 -2.556 -12.916 1.00 0.00 O ATOM 523 CB LEU A 39 4.144 -3.467 -13.634 1.00 0.00 C ATOM 524 CG LEU A 39 5.638 -3.669 -13.946 1.00 0.00 C ATOM 525 CD1 LEU A 39 5.778 -4.352 -15.311 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.414 -2.345 -13.962 1.00 0.00 C ATOM 0 H LEU A 39 5.460 -2.994 -10.954 1.00 0.00 H new ATOM 0 HA LEU A 39 4.279 -1.759 -12.357 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.648 -4.437 -13.634 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.692 -2.878 -14.432 1.00 0.00 H new ATOM 0 HG LEU A 39 6.061 -4.289 -13.156 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.834 -4.498 -15.538 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.275 -5.319 -15.288 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.325 -3.726 -16.079 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.463 -2.541 -14.186 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.996 -1.688 -14.724 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.335 -1.865 -12.986 1.00 0.00 H new ATOM 537 N GLY A 40 2.008 -2.417 -10.715 1.00 0.00 N ATOM 538 CA GLY A 40 0.718 -1.832 -10.370 1.00 0.00 C ATOM 539 C GLY A 40 0.628 -0.407 -10.927 1.00 0.00 C ATOM 540 O GLY A 40 1.611 0.098 -11.469 1.00 0.00 O ATOM 0 H GLY A 40 2.584 -2.670 -9.912 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.089 -2.442 -10.776 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.593 -1.818 -9.287 1.00 0.00 H new ATOM 544 N GLU A 41 -0.524 0.258 -10.765 1.00 0.00 N ATOM 545 CA GLU A 41 -0.766 1.594 -11.315 1.00 0.00 C ATOM 546 C GLU A 41 0.393 2.531 -10.961 1.00 0.00 C ATOM 547 O GLU A 41 1.037 3.109 -11.834 1.00 0.00 O ATOM 548 CB GLU A 41 -2.127 2.109 -10.819 1.00 0.00 C ATOM 549 CG GLU A 41 -2.516 3.475 -11.412 1.00 0.00 C ATOM 550 CD GLU A 41 -2.229 4.622 -10.450 1.00 0.00 C ATOM 551 OE1 GLU A 41 -1.060 5.060 -10.390 1.00 0.00 O ATOM 552 OE2 GLU A 41 -3.169 5.006 -9.725 1.00 0.00 O ATOM 0 H GLU A 41 -1.317 -0.120 -10.246 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.809 1.553 -12.403 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.897 1.379 -11.070 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.104 2.186 -9.732 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.968 3.636 -12.340 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.576 3.471 -11.664 1.00 0.00 H new ATOM 557 N HIS A 42 0.745 2.563 -9.676 1.00 0.00 N ATOM 558 CA HIS A 42 1.812 3.397 -9.138 1.00 0.00 C ATOM 559 C HIS A 42 3.224 2.920 -9.524 1.00 0.00 C ATOM 560 O HIS A 42 4.201 3.344 -8.903 1.00 0.00 O ATOM 561 CB HIS A 42 1.660 3.419 -7.615 1.00 0.00 C ATOM 562 CG HIS A 42 0.305 3.870 -7.135 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.584 4.686 -7.800 1.00 0.00 N ATOM 564 CD2 HIS A 42 -0.251 3.551 -5.929 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.647 4.868 -7.000 1.00 0.00 C ATOM 566 NE2 HIS A 42 -1.479 4.210 -5.843 1.00 0.00 N ATOM 0 H HIS A 42 0.283 1.995 -8.966 1.00 0.00 H new ATOM 0 HA HIS A 42 1.714 4.393 -9.569 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.856 2.419 -7.227 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.420 4.078 -7.195 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -0.457 5.081 -8.732 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.181 2.906 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.514 5.460 -7.252 1.00 0.00 H new ATOM 573 N LYS A 43 3.358 2.044 -10.527 1.00 0.00 N ATOM 574 CA LYS A 43 4.616 1.447 -10.939 1.00 0.00 C ATOM 575 C LYS A 43 5.243 0.737 -9.732 1.00 0.00 C ATOM 576 O LYS A 43 6.288 1.164 -9.245 1.00 0.00 O ATOM 577 CB LYS A 43 5.487 2.533 -11.601 1.00 0.00 C ATOM 578 CG LYS A 43 6.880 2.074 -12.063 1.00 0.00 C ATOM 579 CD LYS A 43 7.914 3.203 -11.915 1.00 0.00 C ATOM 580 CE LYS A 43 8.535 3.307 -10.508 1.00 0.00 C ATOM 581 NZ LYS A 43 7.548 3.514 -9.425 1.00 0.00 N ATOM 0 H LYS A 43 2.565 1.727 -11.085 1.00 0.00 H new ATOM 0 HA LYS A 43 4.489 0.674 -11.697 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.950 2.929 -12.463 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.610 3.355 -10.896 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.194 1.210 -11.477 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.834 1.754 -13.104 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.711 3.048 -12.642 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.438 4.152 -12.161 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.098 2.396 -10.303 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.248 4.131 -10.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.047 3.658 -8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.969 4.351 -9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.934 2.678 -9.351 1.00 0.00 H new ATOM 591 N PHE A 44 4.591 -0.343 -9.281 1.00 0.00 N ATOM 592 CA PHE A 44 4.920 -1.175 -8.117 1.00 0.00 C ATOM 593 C PHE A 44 4.361 -0.570 -6.832 1.00 0.00 C ATOM 594 O PHE A 44 4.782 0.519 -6.446 1.00 0.00 O ATOM 595 CB PHE A 44 6.427 -1.471 -7.976 1.00 0.00 C ATOM 596 CG PHE A 44 6.858 -2.388 -6.836 1.00 0.00 C ATOM 597 CD1 PHE A 44 6.027 -3.413 -6.338 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.142 -2.217 -6.280 1.00 0.00 C ATOM 599 CE1 PHE A 44 6.499 -4.291 -5.348 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.578 -3.039 -5.227 1.00 0.00 C ATOM 601 CZ PHE A 44 7.770 -4.096 -4.783 1.00 0.00 C ATOM 0 H PHE A 44 3.756 -0.683 -9.757 1.00 0.00 H new ATOM 0 HA PHE A 44 4.438 -2.137 -8.292 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.773 -1.911 -8.911 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.948 -0.521 -7.859 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.023 -3.524 -6.720 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.795 -1.449 -6.666 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.884 -5.116 -5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.535 -2.857 -4.760 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.125 -4.759 -4.008 1.00 0.00 H new ATOM 610 N ALA A 45 3.436 -1.269 -6.157 1.00 0.00 N ATOM 611 CA ALA A 45 2.952 -0.840 -4.846 1.00 0.00 C ATOM 612 C ALA A 45 2.228 -1.971 -4.106 1.00 0.00 C ATOM 613 O ALA A 45 1.974 -3.024 -4.688 1.00 0.00 O ATOM 614 CB ALA A 45 2.065 0.402 -5.004 1.00 0.00 C ATOM 0 H ALA A 45 3.012 -2.131 -6.500 1.00 0.00 H new ATOM 0 HA ALA A 45 3.810 -0.575 -4.229 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.706 0.719 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.644 1.207 -5.457 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.215 0.163 -5.643 1.00 0.00 H new ATOM 620 N CYS A 46 1.910 -1.744 -2.821 1.00 0.00 N ATOM 621 CA CYS A 46 1.235 -2.681 -1.921 1.00 0.00 C ATOM 622 C CYS A 46 -0.252 -2.341 -1.826 1.00 0.00 C ATOM 623 O CYS A 46 -0.615 -1.290 -1.298 1.00 0.00 O ATOM 624 CB CYS A 46 1.894 -2.641 -0.535 1.00 0.00 C ATOM 625 SG CYS A 46 0.946 -3.395 0.820 1.00 0.00 S ATOM 0 H CYS A 46 2.129 -0.859 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 46 1.329 -3.691 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.860 -3.142 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.092 -1.600 -0.278 1.00 0.00 H new ATOM 629 N TYR A 47 -1.104 -3.220 -2.363 1.00 0.00 N ATOM 630 CA TYR A 47 -2.551 -3.072 -2.374 1.00 0.00 C ATOM 631 C TYR A 47 -3.165 -3.897 -1.244 1.00 0.00 C ATOM 632 O TYR A 47 -3.317 -5.116 -1.385 1.00 0.00 O ATOM 633 CB TYR A 47 -3.118 -3.464 -3.748 1.00 0.00 C ATOM 634 CG TYR A 47 -4.469 -2.837 -4.054 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.520 -1.468 -4.359 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.655 -3.592 -4.093 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.724 -0.856 -4.731 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.861 -2.989 -4.494 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.900 -1.616 -4.798 1.00 0.00 C ATOM 640 OH TYR A 47 -8.054 -1.010 -5.184 1.00 0.00 O ATOM 0 H TYR A 47 -0.789 -4.079 -2.814 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.812 -2.028 -2.203 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.408 -3.171 -4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.212 -4.549 -3.796 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.617 -0.877 -4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.640 -4.635 -3.815 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.746 0.198 -4.965 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.760 -3.582 -4.569 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.802 -1.368 -4.662 1.00 0.00 H new ATOM 649 N CYS A 48 -3.530 -3.244 -0.138 1.00 0.00 N ATOM 650 CA CYS A 48 -4.316 -3.854 0.929 1.00 0.00 C ATOM 651 C CYS A 48 -5.753 -4.025 0.446 1.00 0.00 C ATOM 652 O CYS A 48 -6.169 -3.334 -0.483 1.00 0.00 O ATOM 653 CB CYS A 48 -4.282 -3.010 2.211 1.00 0.00 C ATOM 654 SG CYS A 48 -2.653 -2.749 2.954 1.00 0.00 S ATOM 0 H CYS A 48 -3.285 -2.270 0.040 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.884 -4.825 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.718 -2.036 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.924 -3.487 2.952 1.00 0.00 H new ATOM 658 N LYS A 49 -6.502 -4.955 1.052 1.00 0.00 N ATOM 659 CA LYS A 49 -7.862 -5.290 0.627 1.00 0.00 C ATOM 660 C LYS A 49 -8.926 -4.870 1.650 1.00 0.00 C ATOM 661 O LYS A 49 -10.093 -5.214 1.479 1.00 0.00 O ATOM 662 CB LYS A 49 -7.930 -6.801 0.313 1.00 0.00 C ATOM 663 CG LYS A 49 -8.175 -7.071 -1.180 1.00 0.00 C ATOM 664 CD LYS A 49 -7.025 -6.609 -2.089 1.00 0.00 C ATOM 665 CE LYS A 49 -5.833 -7.577 -2.059 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.663 -7.015 -2.761 1.00 0.00 N ATOM 0 H LYS A 49 -6.178 -5.497 1.853 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.091 -4.721 -0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.998 -7.277 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.728 -7.257 0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.334 -8.139 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.092 -6.567 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.389 -6.516 -3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.694 -5.619 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.567 -7.797 -1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.118 -8.521 -2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.020 -7.785 -3.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.979 -6.508 -3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.164 -6.356 -2.131 1.00 0.00 H new ATOM 676 N ASP A 50 -8.533 -4.188 2.731 1.00 0.00 N ATOM 677 CA ASP A 50 -9.361 -4.082 3.931 1.00 0.00 C ATOM 678 C ASP A 50 -8.861 -2.964 4.853 1.00 0.00 C ATOM 679 O ASP A 50 -8.973 -3.028 6.072 1.00 0.00 O ATOM 680 CB ASP A 50 -9.267 -5.453 4.607 1.00 0.00 C ATOM 681 CG ASP A 50 -10.130 -5.629 5.833 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.367 -5.493 5.719 1.00 0.00 O ATOM 683 OD2 ASP A 50 -9.612 -6.245 6.790 1.00 0.00 O ATOM 0 H ASP A 50 -7.640 -3.699 2.796 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.393 -3.824 3.691 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.538 -6.218 3.879 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.228 -5.632 4.885 1.00 0.00 H new ATOM 687 N LEU A 51 -8.259 -1.939 4.260 1.00 0.00 N ATOM 688 CA LEU A 51 -7.685 -0.804 4.955 1.00 0.00 C ATOM 689 C LEU A 51 -8.819 0.062 5.519 1.00 0.00 C ATOM 690 O LEU A 51 -9.724 0.414 4.760 1.00 0.00 O ATOM 691 CB LEU A 51 -6.794 -0.054 3.950 1.00 0.00 C ATOM 692 CG LEU A 51 -5.736 0.849 4.598 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.648 0.044 5.322 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.065 1.695 3.510 1.00 0.00 C ATOM 0 H LEU A 51 -8.156 -1.878 3.247 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.069 -1.102 5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.293 -0.782 3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.427 0.554 3.303 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.245 1.473 5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.923 0.728 5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.104 -0.559 6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.144 -0.609 4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.312 2.339 3.963 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.590 1.039 2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.815 2.309 3.012 1.00 0.00 H new ATOM 705 N PRO A 52 -8.816 0.394 6.823 1.00 0.00 N ATOM 706 CA PRO A 52 -9.824 1.264 7.409 1.00 0.00 C ATOM 707 C PRO A 52 -9.680 2.661 6.808 1.00 0.00 C ATOM 708 O PRO A 52 -8.560 3.127 6.595 1.00 0.00 O ATOM 709 CB PRO A 52 -9.571 1.243 8.919 1.00 0.00 C ATOM 710 CG PRO A 52 -8.078 0.938 9.023 1.00 0.00 C ATOM 711 CD PRO A 52 -7.821 0.029 7.820 1.00 0.00 C ATOM 0 HA PRO A 52 -10.845 0.940 7.205 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.819 2.198 9.381 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.172 0.482 9.417 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.477 1.846 8.977 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.833 0.442 9.962 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.811 0.169 7.434 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.913 -1.021 8.097 1.00 0.00 H new ATOM 716 N ASP A 53 -10.806 3.323 6.517 1.00 0.00 N ATOM 717 CA ASP A 53 -10.794 4.553 5.733 1.00 0.00 C ATOM 718 C ASP A 53 -9.935 5.652 6.373 1.00 0.00 C ATOM 719 O ASP A 53 -9.308 6.448 5.676 1.00 0.00 O ATOM 720 CB ASP A 53 -12.214 5.040 5.445 1.00 0.00 C ATOM 721 CG ASP A 53 -12.179 6.241 4.507 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.575 6.091 3.417 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.721 7.290 4.902 1.00 0.00 O ATOM 0 H ASP A 53 -11.734 3.024 6.815 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.324 4.315 4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.798 4.236 4.997 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.709 5.312 6.377 1.00 0.00 H new ATOM 727 N ASN A 54 -9.860 5.656 7.707 1.00 0.00 N ATOM 728 CA ASN A 54 -8.954 6.503 8.476 1.00 0.00 C ATOM 729 C ASN A 54 -7.558 6.589 7.843 1.00 0.00 C ATOM 730 O ASN A 54 -6.978 7.670 7.767 1.00 0.00 O ATOM 731 CB ASN A 54 -8.840 5.960 9.904 1.00 0.00 C ATOM 732 CG ASN A 54 -7.856 6.773 10.728 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.171 7.866 11.185 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.663 6.240 10.950 1.00 0.00 N ATOM 0 H ASN A 54 -10.442 5.056 8.292 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.370 7.510 8.484 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.820 5.979 10.381 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.519 4.919 9.875 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.978 6.741 11.515 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.430 5.328 10.556 1.00 0.00 H new ATOM 740 N VAL A 55 -7.010 5.454 7.403 1.00 0.00 N ATOM 741 CA VAL A 55 -5.727 5.425 6.720 1.00 0.00 C ATOM 742 C VAL A 55 -5.965 5.783 5.241 1.00 0.00 C ATOM 743 O VAL A 55 -6.782 5.136 4.572 1.00 0.00 O ATOM 744 CB VAL A 55 -5.059 4.053 6.898 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.658 4.035 6.272 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.924 3.688 8.384 1.00 0.00 C ATOM 0 H VAL A 55 -7.445 4.538 7.512 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.040 6.156 7.147 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.698 3.326 6.397 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.209 3.052 6.413 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.733 4.250 5.206 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.035 4.790 6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.448 2.712 8.477 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.316 4.438 8.889 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.913 3.654 8.842 1.00 0.00 H new ATOM 756 N PRO A 56 -5.294 6.817 4.709 1.00 0.00 N ATOM 757 CA PRO A 56 -5.515 7.277 3.349 1.00 0.00 C ATOM 758 C PRO A 56 -5.003 6.253 2.331 1.00 0.00 C ATOM 759 O PRO A 56 -4.326 5.287 2.680 1.00 0.00 O ATOM 760 CB PRO A 56 -4.767 8.610 3.243 1.00 0.00 C ATOM 761 CG PRO A 56 -3.624 8.442 4.241 1.00 0.00 C ATOM 762 CD PRO A 56 -4.270 7.622 5.359 1.00 0.00 C ATOM 0 HA PRO A 56 -6.575 7.402 3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.398 8.787 2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -5.407 9.454 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.773 7.924 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.258 9.403 4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.534 6.992 5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.705 8.270 6.120 1.00 0.00 H new ATOM 767 N ILE A 57 -5.332 6.488 1.061 1.00 0.00 N ATOM 768 CA ILE A 57 -4.812 5.732 -0.068 1.00 0.00 C ATOM 769 C ILE A 57 -3.648 6.508 -0.674 1.00 0.00 C ATOM 770 O ILE A 57 -3.544 7.724 -0.512 1.00 0.00 O ATOM 771 CB ILE A 57 -5.932 5.497 -1.103 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.308 6.780 -1.874 1.00 0.00 C ATOM 773 CG2 ILE A 57 -7.170 4.916 -0.407 1.00 0.00 C ATOM 774 CD1 ILE A 57 -7.444 6.552 -2.875 1.00 0.00 C ATOM 0 H ILE A 57 -5.981 7.226 0.787 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.455 4.755 0.258 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.551 4.787 -1.837 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.603 7.553 -1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.431 7.152 -2.404 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.958 4.752 -1.143 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.911 3.968 0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.522 5.615 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.668 7.486 -3.390 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.141 5.800 -3.604 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -8.332 6.207 -2.345 1.00 0.00 H new ATOM 785 N ARG A 58 -2.791 5.802 -1.403 1.00 0.00 N ATOM 786 CA ARG A 58 -1.749 6.394 -2.212 1.00 0.00 C ATOM 787 C ARG A 58 -2.430 7.042 -3.423 1.00 0.00 C ATOM 788 O ARG A 58 -3.237 6.385 -4.076 1.00 0.00 O ATOM 789 CB ARG A 58 -0.776 5.272 -2.598 1.00 0.00 C ATOM 790 CG ARG A 58 0.639 5.742 -2.930 1.00 0.00 C ATOM 791 CD ARG A 58 0.804 6.503 -4.242 1.00 0.00 C ATOM 792 NE ARG A 58 2.165 7.026 -4.301 1.00 0.00 N ATOM 793 CZ ARG A 58 2.609 7.975 -5.127 1.00 0.00 C ATOM 794 NH1 ARG A 58 1.939 8.307 -6.229 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.706 8.636 -4.771 1.00 0.00 N ATOM 0 H ARG A 58 -2.807 4.783 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.179 7.165 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.724 4.556 -1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.179 4.740 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.988 6.379 -2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.293 4.870 -2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.613 5.844 -5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.082 7.317 -4.302 1.00 0.00 H new ATOM 0 HE ARG A 58 2.841 6.628 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.066 7.832 -6.457 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.299 9.036 -6.845 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.176 8.410 -3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.078 9.369 -5.375 1.00 0.00 H new ATOM 806 N VAL A 59 -2.147 8.317 -3.719 1.00 0.00 N ATOM 807 CA VAL A 59 -2.767 9.012 -4.847 1.00 0.00 C ATOM 808 C VAL A 59 -1.800 9.013 -6.039 1.00 0.00 C ATOM 809 O VAL A 59 -0.583 9.006 -5.823 1.00 0.00 O ATOM 810 CB VAL A 59 -3.215 10.428 -4.437 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.278 10.349 -3.333 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.068 11.334 -3.972 1.00 0.00 C ATOM 0 H VAL A 59 -1.489 8.888 -3.188 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.670 8.486 -5.156 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.627 10.881 -5.339 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.586 11.356 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.142 9.794 -3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.862 9.841 -2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.464 12.313 -3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.580 10.887 -3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.343 11.447 -4.779 1.00 0.00 H new ATOM 822 N PRO A 60 -2.285 9.022 -7.291 1.00 0.00 N ATOM 823 CA PRO A 60 -1.437 9.043 -8.476 1.00 0.00 C ATOM 824 C PRO A 60 -0.800 10.430 -8.661 1.00 0.00 C ATOM 825 O PRO A 60 -1.131 11.167 -9.586 1.00 0.00 O ATOM 826 CB PRO A 60 -2.359 8.640 -9.632 1.00 0.00 C ATOM 827 CG PRO A 60 -3.724 9.157 -9.180 1.00 0.00 C ATOM 828 CD PRO A 60 -3.687 8.923 -7.671 1.00 0.00 C ATOM 0 HA PRO A 60 -0.593 8.357 -8.409 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.047 9.093 -10.573 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.367 7.561 -9.785 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.859 10.211 -9.423 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.541 8.613 -9.655 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.288 9.664 -7.145 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -4.093 7.944 -7.417 1.00 0.00 H new ATOM 833 N GLY A 61 0.131 10.781 -7.770 1.00 0.00 N ATOM 834 CA GLY A 61 0.905 12.012 -7.808 1.00 0.00 C ATOM 835 C GLY A 61 2.322 11.749 -7.298 1.00 0.00 C ATOM 836 O GLY A 61 2.780 10.603 -7.292 1.00 0.00 O ATOM 0 H GLY A 61 0.371 10.189 -6.975 1.00 0.00 H new ATOM 0 HA2 GLY A 61 0.941 12.398 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.424 12.774 -7.195 1.00 0.00 H new ATOM 840 N LYS A 62 3.013 12.803 -6.854 1.00 0.00 N ATOM 841 CA LYS A 62 4.381 12.728 -6.355 1.00 0.00 C ATOM 842 C LYS A 62 4.416 12.034 -4.980 1.00 0.00 C ATOM 843 O LYS A 62 3.502 11.282 -4.637 1.00 0.00 O ATOM 844 CB LYS A 62 4.960 14.155 -6.343 1.00 0.00 C ATOM 845 CG LYS A 62 6.428 14.199 -6.788 1.00 0.00 C ATOM 846 CD LYS A 62 7.037 15.588 -6.549 1.00 0.00 C ATOM 847 CE LYS A 62 6.347 16.750 -7.284 1.00 0.00 C ATOM 848 NZ LYS A 62 6.333 16.578 -8.752 1.00 0.00 N ATOM 0 H LYS A 62 2.627 13.747 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 62 5.008 12.115 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.366 14.790 -7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.876 14.569 -5.338 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.000 13.449 -6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.498 13.945 -7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.017 15.795 -5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.085 15.563 -6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.322 16.842 -6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.856 17.682 -7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.856 17.391 -9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.310 16.518 -9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.823 15.704 -8.994 1.00 0.00 H new ATOM 858 N CYS A 63 5.473 12.249 -4.195 1.00 0.00 N ATOM 859 CA CYS A 63 5.650 11.716 -2.847 1.00 0.00 C ATOM 860 C CYS A 63 6.753 12.559 -2.204 1.00 0.00 C ATOM 861 O CYS A 63 7.527 13.173 -2.947 1.00 0.00 O ATOM 862 CB CYS A 63 6.010 10.216 -2.900 1.00 0.00 C ATOM 863 SG CYS A 63 7.584 9.656 -2.186 1.00 0.00 S ATOM 0 H CYS A 63 6.261 12.823 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 63 4.735 11.777 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.210 9.669 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.998 9.913 -3.947 1.00 0.00 H new ATOM 867 N HIS A 64 6.798 12.667 -0.871 1.00 0.00 N ATOM 868 CA HIS A 64 7.808 13.458 -0.168 1.00 0.00 C ATOM 869 C HIS A 64 8.366 12.654 1.000 1.00 0.00 C ATOM 870 O HIS A 64 7.630 11.885 1.615 1.00 0.00 O ATOM 871 CB HIS A 64 7.206 14.783 0.323 1.00 0.00 C ATOM 872 CG HIS A 64 6.311 15.460 -0.686 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.618 15.703 -2.005 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.996 15.791 -0.498 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.511 16.191 -2.593 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.495 16.257 -1.718 1.00 0.00 N ATOM 0 H HIS A 64 6.132 12.206 -0.250 1.00 0.00 H new ATOM 0 HA HIS A 64 8.621 13.691 -0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 64 6.635 14.596 1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 64 8.016 15.462 0.589 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.444 15.707 0.427 1.00 0.00 H new ATOM 0 HE1 HIS A 64 5.448 16.489 -3.629 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.547 16.582 -1.905 1.00 0.00 H new TER 883 HIS A 64