USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 436 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 21 ASN : amide:sc= -0.898 X(o=-0.65,f=-0.36!) USER MOD Set 1.2: A 60 SER OG : rot -114:sc= 0.244 USER MOD Set 2.1: A 22 ASN : amide:sc= -2.02 K(o=-0.7,f=-5.4) USER MOD Set 2.2: A 24 THR OG1 : rot 107:sc= 1.32 USER MOD Single : A 1 ARG N :NH3+ 153:sc= -0.848 (180deg=-1.93!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.345 X(o=-0.35,f=-0.069) USER MOD Single : A 12 LYS NZ :NH3+ -129:sc= -3.37 (180deg=-6.87!) USER MOD Single : A 16 SER OG : rot 109:sc= 0.0961 USER MOD Single : A 26 ASN : amide:sc= 0.223 X(o=0.22,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0815 X(o=-0.082,f=-0.22) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.178) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 88:sc= -1.65! USER MOD Single : A 46 TYR OH : rot 15:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.398 X(o=-0.4,f=-0.092) USER MOD Single : A 54 THR OG1 : rot 100:sc= 1.31 USER MOD Single : A 62 THR OG1 : rot -41:sc= -1.49 USER MOD Single : A 67 SER OG : rot 180:sc= 0.0948 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.401 -13.653 -2.990 1.00 0.00 N ATOM 2 CA ARG A 1 8.243 -12.455 -2.726 1.00 0.00 C ATOM 3 C ARG A 1 7.446 -11.365 -2.018 1.00 0.00 C ATOM 4 O ARG A 1 6.360 -10.989 -2.460 1.00 0.00 O ATOM 5 CB ARG A 1 8.782 -11.931 -4.061 1.00 0.00 C ATOM 6 CG ARG A 1 10.024 -11.067 -3.918 1.00 0.00 C ATOM 7 CD ARG A 1 11.273 -11.912 -3.718 1.00 0.00 C ATOM 8 NE ARG A 1 12.378 -11.461 -4.561 1.00 0.00 N ATOM 9 CZ ARG A 1 13.647 -11.814 -4.370 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.975 -12.619 -3.367 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.590 -11.361 -5.184 1.00 0.00 N ATOM 0 H1 ARG A 1 7.769 -14.159 -3.821 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.424 -14.283 -2.163 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.421 -13.355 -3.172 1.00 0.00 H new ATOM 0 HA ARG A 1 9.068 -12.737 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.011 -12.778 -4.708 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.002 -11.353 -4.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.141 -10.448 -4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.902 -10.391 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.575 -11.871 -2.671 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.046 -12.954 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 1 12.164 -10.840 -5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.253 -12.970 -2.738 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.949 -12.886 -3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.343 -10.742 -5.956 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.563 -11.631 -5.038 1.00 0.00 H new ATOM 27 N ASP A 2 7.992 -10.855 -0.917 1.00 0.00 N ATOM 28 CA ASP A 2 7.330 -9.802 -0.154 1.00 0.00 C ATOM 29 C ASP A 2 7.006 -8.616 -1.053 1.00 0.00 C ATOM 30 O ASP A 2 7.297 -8.639 -2.249 1.00 0.00 O ATOM 31 CB ASP A 2 8.216 -9.350 1.009 1.00 0.00 C ATOM 32 CG ASP A 2 9.557 -8.819 0.542 1.00 0.00 C ATOM 33 OD1 ASP A 2 9.642 -7.610 0.235 1.00 0.00 O ATOM 34 OD2 ASP A 2 10.521 -9.610 0.480 1.00 0.00 O ATOM 0 H ASP A 2 8.889 -11.153 -0.534 1.00 0.00 H new ATOM 0 HA ASP A 2 6.399 -10.202 0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.699 -8.576 1.576 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.376 -10.188 1.687 1.00 0.00 H new ATOM 39 N GLY A 3 6.398 -7.582 -0.482 1.00 0.00 N ATOM 40 CA GLY A 3 6.049 -6.414 -1.265 1.00 0.00 C ATOM 41 C GLY A 3 6.632 -5.131 -0.710 1.00 0.00 C ATOM 42 O GLY A 3 5.892 -4.210 -0.354 1.00 0.00 O ATOM 0 H GLY A 3 6.142 -7.533 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.398 -6.552 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.964 -6.324 -1.308 1.00 0.00 H new ATOM 46 N TYR A 4 7.962 -5.068 -0.639 1.00 0.00 N ATOM 47 CA TYR A 4 8.643 -3.884 -0.132 1.00 0.00 C ATOM 48 C TYR A 4 9.644 -3.287 -1.132 1.00 0.00 C ATOM 49 O TYR A 4 10.339 -2.333 -0.785 1.00 0.00 O ATOM 50 CB TYR A 4 9.381 -4.197 1.169 1.00 0.00 C ATOM 51 CG TYR A 4 9.700 -2.964 1.995 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.770 -1.938 2.146 1.00 0.00 C ATOM 53 CD2 TYR A 4 10.928 -2.830 2.631 1.00 0.00 C ATOM 54 CE1 TYR A 4 9.057 -0.816 2.905 1.00 0.00 C ATOM 55 CE2 TYR A 4 11.222 -1.711 3.390 1.00 0.00 C ATOM 56 CZ TYR A 4 10.283 -0.709 3.524 1.00 0.00 C ATOM 57 OH TYR A 4 10.574 0.403 4.280 1.00 0.00 O ATOM 0 H TYR A 4 8.585 -5.823 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 4 7.860 -3.146 0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.775 -4.878 1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.309 -4.718 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.808 -2.019 1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.666 -3.613 2.531 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.324 -0.030 3.011 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.183 -1.622 3.876 1.00 0.00 H new ATOM 0 HH TYR A 4 11.479 0.321 4.648 1.00 0.00 H new ATOM 67 N PRO A 5 9.750 -3.801 -2.385 1.00 0.00 N ATOM 68 CA PRO A 5 10.685 -3.244 -3.367 1.00 0.00 C ATOM 69 C PRO A 5 10.692 -1.720 -3.348 1.00 0.00 C ATOM 70 O PRO A 5 11.690 -1.088 -3.691 1.00 0.00 O ATOM 71 CB PRO A 5 10.141 -3.750 -4.699 1.00 0.00 C ATOM 72 CG PRO A 5 9.476 -5.041 -4.375 1.00 0.00 C ATOM 73 CD PRO A 5 8.986 -4.933 -2.952 1.00 0.00 C ATOM 0 HA PRO A 5 11.714 -3.544 -3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.436 -3.041 -5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.942 -3.889 -5.426 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.647 -5.230 -5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.173 -5.872 -4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.913 -4.747 -2.914 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.169 -5.853 -2.398 1.00 0.00 H new ATOM 81 N LEU A 6 9.559 -1.140 -2.944 1.00 0.00 N ATOM 82 CA LEU A 6 9.410 0.309 -2.873 1.00 0.00 C ATOM 83 C LEU A 6 9.946 0.978 -4.138 1.00 0.00 C ATOM 84 O LEU A 6 10.375 2.131 -4.108 1.00 0.00 O ATOM 85 CB LEU A 6 10.108 0.860 -1.616 1.00 0.00 C ATOM 86 CG LEU A 6 11.640 0.856 -1.660 1.00 0.00 C ATOM 87 CD1 LEU A 6 12.194 2.158 -1.103 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.193 -0.330 -0.884 1.00 0.00 C ATOM 0 H LEU A 6 8.728 -1.659 -2.660 1.00 0.00 H new ATOM 0 HA LEU A 6 8.347 0.541 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.769 1.883 -1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.785 0.275 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 6 11.952 0.765 -2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.283 2.136 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.826 2.994 -1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.871 2.278 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.282 -0.317 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.869 -0.268 0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.824 -1.257 -1.324 1.00 0.00 H new ATOM 100 N ALA A 7 9.897 0.237 -5.252 1.00 0.00 N ATOM 101 CA ALA A 7 10.353 0.725 -6.558 1.00 0.00 C ATOM 102 C ALA A 7 11.446 1.795 -6.433 1.00 0.00 C ATOM 103 O ALA A 7 12.537 1.514 -5.940 1.00 0.00 O ATOM 104 CB ALA A 7 9.160 1.242 -7.346 1.00 0.00 C ATOM 0 H ALA A 7 9.540 -0.718 -5.272 1.00 0.00 H new ATOM 0 HA ALA A 7 10.806 -0.108 -7.094 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.495 1.606 -8.317 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.441 0.435 -7.489 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.687 2.056 -6.797 1.00 0.00 H new ATOM 110 N SER A 8 11.150 3.019 -6.877 1.00 0.00 N ATOM 111 CA SER A 8 12.112 4.109 -6.803 1.00 0.00 C ATOM 112 C SER A 8 12.520 4.356 -5.346 1.00 0.00 C ATOM 113 O SER A 8 13.238 3.548 -4.758 1.00 0.00 O ATOM 114 CB SER A 8 11.517 5.371 -7.442 1.00 0.00 C ATOM 115 OG SER A 8 11.653 5.339 -8.852 1.00 0.00 O ATOM 0 H SER A 8 10.253 3.275 -7.290 1.00 0.00 H new ATOM 0 HA SER A 8 13.011 3.839 -7.358 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.463 5.455 -7.177 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.017 6.254 -7.045 1.00 0.00 H new ATOM 0 HG SER A 8 11.265 6.153 -9.237 1.00 0.00 H new ATOM 121 N ASN A 9 12.051 5.453 -4.758 1.00 0.00 N ATOM 122 CA ASN A 9 12.367 5.759 -3.369 1.00 0.00 C ATOM 123 C ASN A 9 11.319 5.137 -2.455 1.00 0.00 C ATOM 124 O ASN A 9 10.644 4.187 -2.847 1.00 0.00 O ATOM 125 CB ASN A 9 12.442 7.275 -3.160 1.00 0.00 C ATOM 126 CG ASN A 9 13.735 7.704 -2.492 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.323 8.724 -2.852 1.00 0.00 O ATOM 128 ND2 ASN A 9 14.185 6.925 -1.515 1.00 0.00 N ATOM 0 H ASN A 9 11.455 6.140 -5.219 1.00 0.00 H new ATOM 0 HA ASN A 9 13.341 5.337 -3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.350 7.777 -4.123 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.597 7.597 -2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 9 15.050 7.163 -1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.665 6.089 -1.249 1.00 0.00 H new ATOM 135 N GLY A 10 11.177 5.670 -1.246 1.00 0.00 N ATOM 136 CA GLY A 10 10.192 5.138 -0.325 1.00 0.00 C ATOM 137 C GLY A 10 8.784 5.270 -0.871 1.00 0.00 C ATOM 138 O GLY A 10 8.019 6.119 -0.425 1.00 0.00 O ATOM 0 H GLY A 10 11.722 6.455 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.409 4.088 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.264 5.663 0.627 1.00 0.00 H new ATOM 142 N CYS A 11 8.449 4.433 -1.849 1.00 0.00 N ATOM 143 CA CYS A 11 7.128 4.466 -2.466 1.00 0.00 C ATOM 144 C CYS A 11 6.828 3.152 -3.181 1.00 0.00 C ATOM 145 O CYS A 11 7.599 2.708 -4.031 1.00 0.00 O ATOM 146 CB CYS A 11 7.022 5.627 -3.460 1.00 0.00 C ATOM 147 SG CYS A 11 8.588 6.093 -4.267 1.00 0.00 S ATOM 0 H CYS A 11 9.075 3.724 -2.231 1.00 0.00 H new ATOM 0 HA CYS A 11 6.396 4.610 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.298 5.361 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.626 6.498 -2.938 1.00 0.00 H new ATOM 152 N LYS A 12 5.705 2.533 -2.832 1.00 0.00 N ATOM 153 CA LYS A 12 5.312 1.269 -3.446 1.00 0.00 C ATOM 154 C LYS A 12 3.963 1.382 -4.157 1.00 0.00 C ATOM 155 O LYS A 12 3.905 1.499 -5.380 1.00 0.00 O ATOM 156 CB LYS A 12 5.262 0.163 -2.390 1.00 0.00 C ATOM 157 CG LYS A 12 6.091 -1.057 -2.750 1.00 0.00 C ATOM 158 CD LYS A 12 5.225 -2.158 -3.341 1.00 0.00 C ATOM 159 CE LYS A 12 6.052 -3.378 -3.714 1.00 0.00 C ATOM 160 NZ LYS A 12 5.475 -4.105 -4.877 1.00 0.00 N ATOM 0 H LYS A 12 5.053 2.884 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 12 6.062 1.017 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.614 0.563 -1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.226 -0.142 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.864 -0.776 -3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.600 -1.429 -1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.457 -2.444 -2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.710 -1.782 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.070 -3.068 -3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.112 -4.051 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.382 -5.114 -4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.538 -3.713 -5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.102 -3.996 -5.700 1.00 0.00 H new ATOM 174 N PHE A 13 2.880 1.333 -3.383 1.00 0.00 N ATOM 175 CA PHE A 13 1.535 1.415 -3.942 1.00 0.00 C ATOM 176 C PHE A 13 0.812 2.673 -3.458 1.00 0.00 C ATOM 177 O PHE A 13 1.442 3.601 -2.950 1.00 0.00 O ATOM 178 CB PHE A 13 0.741 0.157 -3.570 1.00 0.00 C ATOM 179 CG PHE A 13 0.600 -0.818 -4.704 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.256 -0.381 -5.973 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.816 -2.172 -4.501 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.129 -1.277 -7.018 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.691 -3.072 -5.542 1.00 0.00 C ATOM 184 CZ PHE A 13 0.347 -2.624 -6.802 1.00 0.00 C ATOM 0 H PHE A 13 2.909 1.237 -2.368 1.00 0.00 H new ATOM 0 HA PHE A 13 1.614 1.477 -5.027 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.232 -0.339 -2.733 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.251 0.451 -3.228 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.085 0.671 -6.148 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.085 -2.528 -3.517 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.140 -0.924 -8.003 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.862 -4.124 -5.370 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.249 -3.325 -7.617 1.00 0.00 H new ATOM 194 N GLY A 14 -0.509 2.706 -3.632 1.00 0.00 N ATOM 195 CA GLY A 14 -1.289 3.863 -3.221 1.00 0.00 C ATOM 196 C GLY A 14 -1.190 4.165 -1.736 1.00 0.00 C ATOM 197 O GLY A 14 -0.115 4.067 -1.146 1.00 0.00 O ATOM 0 H GLY A 14 -1.053 1.951 -4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.955 4.735 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.334 3.697 -3.481 1.00 0.00 H new ATOM 201 N CYS A 15 -2.314 4.552 -1.134 1.00 0.00 N ATOM 202 CA CYS A 15 -2.351 4.886 0.289 1.00 0.00 C ATOM 203 C CYS A 15 -1.371 6.014 0.603 1.00 0.00 C ATOM 204 O CYS A 15 -0.393 6.218 -0.116 1.00 0.00 O ATOM 205 CB CYS A 15 -2.033 3.650 1.134 1.00 0.00 C ATOM 206 SG CYS A 15 -2.373 3.841 2.915 1.00 0.00 S ATOM 0 H CYS A 15 -3.212 4.642 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.356 5.227 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.612 2.808 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.981 3.397 1.003 1.00 0.00 H new ATOM 211 N SER A 16 -1.642 6.758 1.669 1.00 0.00 N ATOM 212 CA SER A 16 -0.783 7.872 2.054 1.00 0.00 C ATOM 213 C SER A 16 -1.131 8.389 3.446 1.00 0.00 C ATOM 214 O SER A 16 -0.940 9.568 3.742 1.00 0.00 O ATOM 215 CB SER A 16 -0.918 9.005 1.035 1.00 0.00 C ATOM 216 OG SER A 16 -2.232 9.061 0.507 1.00 0.00 O ATOM 0 H SER A 16 -2.446 6.611 2.280 1.00 0.00 H new ATOM 0 HA SER A 16 0.246 7.513 2.074 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.672 9.956 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.203 8.858 0.225 1.00 0.00 H new ATOM 0 HG SER A 16 -2.689 9.857 0.851 1.00 0.00 H new ATOM 222 N GLY A 17 -1.642 7.505 4.299 1.00 0.00 N ATOM 223 CA GLY A 17 -2.006 7.903 5.648 1.00 0.00 C ATOM 224 C GLY A 17 -2.927 9.110 5.668 1.00 0.00 C ATOM 225 O GLY A 17 -4.148 8.969 5.596 1.00 0.00 O ATOM 0 H GLY A 17 -1.810 6.523 4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.495 7.068 6.150 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.102 8.130 6.213 1.00 0.00 H new ATOM 229 N LEU A 18 -2.339 10.298 5.762 1.00 0.00 N ATOM 230 CA LEU A 18 -3.111 11.536 5.786 1.00 0.00 C ATOM 231 C LEU A 18 -3.591 11.900 4.384 1.00 0.00 C ATOM 232 O LEU A 18 -2.901 12.600 3.643 1.00 0.00 O ATOM 233 CB LEU A 18 -2.267 12.678 6.359 1.00 0.00 C ATOM 234 CG LEU A 18 -0.923 12.904 5.661 1.00 0.00 C ATOM 235 CD1 LEU A 18 -0.707 14.383 5.382 1.00 0.00 C ATOM 236 CD2 LEU A 18 0.216 12.345 6.501 1.00 0.00 C ATOM 0 H LEU A 18 -1.329 10.430 5.823 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.981 11.382 6.424 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.846 13.600 6.306 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.082 12.478 7.414 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.938 12.375 4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.253 14.523 4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.505 14.752 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.714 14.935 6.322 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.163 12.515 5.989 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.233 12.844 7.470 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.069 11.275 6.647 1.00 0.00 H new ATOM 248 N GLY A 19 -4.774 11.416 4.025 1.00 0.00 N ATOM 249 CA GLY A 19 -5.323 11.698 2.711 1.00 0.00 C ATOM 250 C GLY A 19 -4.896 10.676 1.676 1.00 0.00 C ATOM 251 O GLY A 19 -3.876 10.848 1.009 1.00 0.00 O ATOM 0 H GLY A 19 -5.363 10.833 4.620 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.411 11.718 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.004 12.690 2.392 1.00 0.00 H new ATOM 255 N GLU A 20 -5.676 9.608 1.545 1.00 0.00 N ATOM 256 CA GLU A 20 -5.374 8.549 0.589 1.00 0.00 C ATOM 257 C GLU A 20 -5.628 9.011 -0.843 1.00 0.00 C ATOM 258 O GLU A 20 -6.767 9.013 -1.311 1.00 0.00 O ATOM 259 CB GLU A 20 -6.214 7.307 0.893 1.00 0.00 C ATOM 260 CG GLU A 20 -5.854 6.635 2.207 1.00 0.00 C ATOM 261 CD GLU A 20 -7.074 6.190 2.989 1.00 0.00 C ATOM 262 OE1 GLU A 20 -7.863 7.063 3.405 1.00 0.00 O ATOM 263 OE2 GLU A 20 -7.240 4.967 3.185 1.00 0.00 O ATOM 0 H GLU A 20 -6.524 9.453 2.090 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.317 8.300 0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.267 7.587 0.915 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.092 6.589 0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.220 5.771 2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.269 7.325 2.815 1.00 0.00 H new ATOM 270 N ASN A 21 -4.561 9.398 -1.536 1.00 0.00 N ATOM 271 CA ASN A 21 -4.673 9.858 -2.917 1.00 0.00 C ATOM 272 C ASN A 21 -4.732 8.684 -3.894 1.00 0.00 C ATOM 273 O ASN A 21 -4.831 8.879 -5.105 1.00 0.00 O ATOM 274 CB ASN A 21 -3.499 10.773 -3.271 1.00 0.00 C ATOM 275 CG ASN A 21 -3.752 11.574 -4.533 1.00 0.00 C ATOM 276 OD1 ASN A 21 -3.703 11.039 -5.641 1.00 0.00 O ATOM 277 ND2 ASN A 21 -4.026 12.863 -4.371 1.00 0.00 N ATOM 0 H ASN A 21 -3.611 9.402 -1.165 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.604 10.419 -3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.311 11.455 -2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.599 10.172 -3.400 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.206 13.452 -5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.056 13.264 -3.434 1.00 0.00 H new ATOM 284 N ASN A 22 -4.676 7.469 -3.362 1.00 0.00 N ATOM 285 CA ASN A 22 -4.731 6.266 -4.184 1.00 0.00 C ATOM 286 C ASN A 22 -5.202 5.068 -3.359 1.00 0.00 C ATOM 287 O ASN A 22 -4.469 4.095 -3.186 1.00 0.00 O ATOM 288 CB ASN A 22 -3.362 5.972 -4.798 1.00 0.00 C ATOM 289 CG ASN A 22 -3.406 4.801 -5.760 1.00 0.00 C ATOM 290 OD1 ASN A 22 -4.479 4.394 -6.210 1.00 0.00 O ATOM 291 ND2 ASN A 22 -2.242 4.250 -6.081 1.00 0.00 N ATOM 0 H ASN A 22 -4.592 7.290 -2.361 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.447 6.439 -4.988 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.003 6.858 -5.322 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.647 5.760 -4.003 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.212 3.458 -6.723 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.377 4.618 -5.685 1.00 0.00 H new ATOM 298 N PRO A 23 -6.440 5.125 -2.836 1.00 0.00 N ATOM 299 CA PRO A 23 -7.008 4.041 -2.025 1.00 0.00 C ATOM 300 C PRO A 23 -7.028 2.702 -2.762 1.00 0.00 C ATOM 301 O PRO A 23 -7.198 1.650 -2.147 1.00 0.00 O ATOM 302 CB PRO A 23 -8.439 4.510 -1.743 1.00 0.00 C ATOM 303 CG PRO A 23 -8.400 5.989 -1.917 1.00 0.00 C ATOM 304 CD PRO A 23 -7.381 6.249 -2.990 1.00 0.00 C ATOM 0 HA PRO A 23 -6.416 3.863 -1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.148 4.050 -2.431 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.752 4.239 -0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.378 6.375 -2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.123 6.485 -0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.834 6.263 -3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.887 7.211 -2.852 1.00 0.00 H new ATOM 312 N THR A 24 -6.858 2.749 -4.081 1.00 0.00 N ATOM 313 CA THR A 24 -6.863 1.540 -4.900 1.00 0.00 C ATOM 314 C THR A 24 -5.877 0.497 -4.374 1.00 0.00 C ATOM 315 O THR A 24 -6.016 -0.691 -4.661 1.00 0.00 O ATOM 316 CB THR A 24 -6.526 1.884 -6.351 1.00 0.00 C ATOM 317 OG1 THR A 24 -6.822 3.242 -6.627 1.00 0.00 O ATOM 318 CG2 THR A 24 -7.277 1.038 -7.356 1.00 0.00 C ATOM 0 H THR A 24 -6.715 3.612 -4.606 1.00 0.00 H new ATOM 0 HA THR A 24 -7.865 1.113 -4.849 1.00 0.00 H new ATOM 0 HB THR A 24 -5.460 1.683 -6.455 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.988 3.752 -6.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.992 1.333 -8.366 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.032 -0.013 -7.202 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.349 1.183 -7.225 1.00 0.00 H new ATOM 326 N CYS A 25 -4.880 0.942 -3.607 1.00 0.00 N ATOM 327 CA CYS A 25 -3.876 0.034 -3.052 1.00 0.00 C ATOM 328 C CYS A 25 -4.522 -1.227 -2.483 1.00 0.00 C ATOM 329 O CYS A 25 -3.940 -2.310 -2.534 1.00 0.00 O ATOM 330 CB CYS A 25 -3.061 0.733 -1.961 1.00 0.00 C ATOM 331 SG CYS A 25 -1.786 -0.325 -1.199 1.00 0.00 S ATOM 0 H CYS A 25 -4.747 1.922 -3.357 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.211 -0.256 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.581 1.614 -2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.739 1.085 -1.184 1.00 0.00 H new ATOM 336 N ASN A 26 -5.728 -1.080 -1.944 1.00 0.00 N ATOM 337 CA ASN A 26 -6.449 -2.210 -1.371 1.00 0.00 C ATOM 338 C ASN A 26 -6.871 -3.188 -2.462 1.00 0.00 C ATOM 339 O ASN A 26 -6.614 -4.388 -2.369 1.00 0.00 O ATOM 340 CB ASN A 26 -7.678 -1.722 -0.601 1.00 0.00 C ATOM 341 CG ASN A 26 -7.311 -1.065 0.715 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.213 -1.728 1.748 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.108 0.246 0.682 1.00 0.00 N ATOM 0 H ASN A 26 -6.225 -0.191 -1.892 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.782 -2.726 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.231 -1.013 -1.217 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.343 -2.565 -0.411 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.860 0.745 1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.200 0.754 -0.197 1.00 0.00 H new ATOM 350 N HIS A 27 -7.518 -2.665 -3.499 1.00 0.00 N ATOM 351 CA HIS A 27 -7.975 -3.489 -4.611 1.00 0.00 C ATOM 352 C HIS A 27 -6.797 -3.949 -5.466 1.00 0.00 C ATOM 353 O HIS A 27 -6.701 -5.120 -5.828 1.00 0.00 O ATOM 354 CB HIS A 27 -8.974 -2.713 -5.471 1.00 0.00 C ATOM 355 CG HIS A 27 -10.404 -2.998 -5.131 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.809 -3.435 -3.886 1.00 0.00 N ATOM 357 CD2 HIS A 27 -11.528 -2.906 -5.880 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.120 -3.601 -3.886 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.580 -3.286 -5.083 1.00 0.00 N ATOM 0 H HIS A 27 -7.737 -1.673 -3.592 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.469 -4.370 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.788 -1.645 -5.356 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.803 -2.955 -6.520 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.587 -2.592 -6.912 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.714 -3.937 -3.049 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.558 -3.319 -5.369 1.00 0.00 H new ATOM 368 N VAL A 28 -5.904 -3.016 -5.785 1.00 0.00 N ATOM 369 CA VAL A 28 -4.731 -3.319 -6.599 1.00 0.00 C ATOM 370 C VAL A 28 -3.930 -4.474 -6.009 1.00 0.00 C ATOM 371 O VAL A 28 -3.531 -5.393 -6.723 1.00 0.00 O ATOM 372 CB VAL A 28 -3.812 -2.089 -6.745 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.704 -2.370 -7.747 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.617 -0.864 -7.158 1.00 0.00 C ATOM 0 H VAL A 28 -5.971 -2.042 -5.491 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.099 -3.606 -7.584 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.354 -1.883 -5.778 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.065 -1.492 -7.838 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.110 -3.217 -7.405 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.142 -2.602 -8.718 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.951 -0.007 -7.256 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.105 -1.055 -8.114 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.372 -0.652 -6.401 1.00 0.00 H new ATOM 384 N CYS A 29 -3.702 -4.426 -4.702 1.00 0.00 N ATOM 385 CA CYS A 29 -2.952 -5.476 -4.024 1.00 0.00 C ATOM 386 C CYS A 29 -3.721 -6.792 -4.055 1.00 0.00 C ATOM 387 O CYS A 29 -3.165 -7.839 -4.381 1.00 0.00 O ATOM 388 CB CYS A 29 -2.660 -5.077 -2.577 1.00 0.00 C ATOM 389 SG CYS A 29 -1.092 -4.178 -2.355 1.00 0.00 S ATOM 0 H CYS A 29 -4.024 -3.674 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.007 -5.611 -4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.477 -4.456 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.642 -5.976 -1.960 1.00 0.00 H new ATOM 394 N GLU A 30 -5.005 -6.728 -3.716 1.00 0.00 N ATOM 395 CA GLU A 30 -5.856 -7.914 -3.703 1.00 0.00 C ATOM 396 C GLU A 30 -6.305 -8.306 -5.112 1.00 0.00 C ATOM 397 O GLU A 30 -7.067 -9.258 -5.281 1.00 0.00 O ATOM 398 CB GLU A 30 -7.081 -7.673 -2.819 1.00 0.00 C ATOM 399 CG GLU A 30 -7.900 -8.927 -2.559 1.00 0.00 C ATOM 400 CD GLU A 30 -9.152 -8.991 -3.412 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.206 -8.287 -4.442 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.079 -9.745 -3.048 1.00 0.00 O ATOM 0 H GLU A 30 -5.480 -5.867 -3.446 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.267 -8.736 -3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.755 -7.258 -1.865 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.718 -6.925 -3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.285 -9.805 -2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.180 -8.962 -1.506 1.00 0.00 H new ATOM 409 N LYS A 31 -5.838 -7.572 -6.120 1.00 0.00 N ATOM 410 CA LYS A 31 -6.209 -7.858 -7.501 1.00 0.00 C ATOM 411 C LYS A 31 -5.170 -8.741 -8.187 1.00 0.00 C ATOM 412 O LYS A 31 -5.491 -9.821 -8.680 1.00 0.00 O ATOM 413 CB LYS A 31 -6.382 -6.555 -8.284 1.00 0.00 C ATOM 414 CG LYS A 31 -7.833 -6.131 -8.448 1.00 0.00 C ATOM 415 CD LYS A 31 -8.553 -6.991 -9.476 1.00 0.00 C ATOM 416 CE LYS A 31 -9.382 -6.146 -10.429 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.622 -6.848 -10.859 1.00 0.00 N ATOM 0 H LYS A 31 -5.206 -6.780 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.156 -8.398 -7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.835 -5.760 -7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.933 -6.671 -9.270 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.345 -6.204 -7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.875 -5.085 -8.753 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.823 -7.570 -10.042 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.199 -7.705 -8.966 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.647 -5.206 -9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.784 -5.895 -11.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.159 -6.238 -11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.370 -7.733 -11.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.205 -7.065 -10.026 1.00 0.00 H new ATOM 431 N LYS A 32 -3.929 -8.266 -8.231 1.00 0.00 N ATOM 432 CA LYS A 32 -2.852 -9.013 -8.879 1.00 0.00 C ATOM 433 C LYS A 32 -1.852 -9.561 -7.868 1.00 0.00 C ATOM 434 O LYS A 32 -1.281 -10.633 -8.067 1.00 0.00 O ATOM 435 CB LYS A 32 -2.126 -8.116 -9.879 1.00 0.00 C ATOM 436 CG LYS A 32 -1.359 -6.986 -9.216 1.00 0.00 C ATOM 437 CD LYS A 32 -1.160 -5.814 -10.163 1.00 0.00 C ATOM 438 CE LYS A 32 -0.207 -4.783 -9.583 1.00 0.00 C ATOM 439 NZ LYS A 32 0.754 -4.277 -10.602 1.00 0.00 N ATOM 0 H LYS A 32 -3.644 -7.373 -7.829 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.304 -9.859 -9.396 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.435 -8.721 -10.466 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.852 -7.695 -10.575 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.898 -6.651 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.389 -7.352 -8.880 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.770 -6.176 -11.114 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.122 -5.345 -10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.779 -3.948 -9.178 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.344 -5.225 -8.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.489 -3.709 -10.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.197 -5.081 -11.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.248 -3.687 -11.293 1.00 0.00 H new ATOM 453 N ALA A 33 -1.638 -8.825 -6.786 1.00 0.00 N ATOM 454 CA ALA A 33 -0.702 -9.252 -5.755 1.00 0.00 C ATOM 455 C ALA A 33 -1.441 -9.935 -4.613 1.00 0.00 C ATOM 456 O ALA A 33 -0.892 -10.126 -3.527 1.00 0.00 O ATOM 457 CB ALA A 33 0.096 -8.063 -5.242 1.00 0.00 C ATOM 0 H ALA A 33 -2.097 -7.934 -6.600 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.009 -9.971 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.792 -8.397 -4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.653 -7.616 -6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.584 -7.323 -4.820 1.00 0.00 H new ATOM 463 N GLY A 34 -2.691 -10.307 -4.875 1.00 0.00 N ATOM 464 CA GLY A 34 -3.503 -10.971 -3.879 1.00 0.00 C ATOM 465 C GLY A 34 -3.520 -10.245 -2.546 1.00 0.00 C ATOM 466 O GLY A 34 -2.857 -9.221 -2.379 1.00 0.00 O ATOM 0 H GLY A 34 -3.157 -10.157 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.524 -11.060 -4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.129 -11.984 -3.730 1.00 0.00 H new ATOM 470 N SER A 35 -4.285 -10.773 -1.594 1.00 0.00 N ATOM 471 CA SER A 35 -4.387 -10.165 -0.273 1.00 0.00 C ATOM 472 C SER A 35 -3.706 -11.030 0.782 1.00 0.00 C ATOM 473 O SER A 35 -4.031 -12.207 0.939 1.00 0.00 O ATOM 474 CB SER A 35 -5.855 -9.950 0.101 1.00 0.00 C ATOM 475 OG SER A 35 -5.998 -9.696 1.487 1.00 0.00 O ATOM 0 H SER A 35 -4.842 -11.619 -1.714 1.00 0.00 H new ATOM 0 HA SER A 35 -3.881 -9.200 -0.307 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.259 -9.113 -0.468 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.435 -10.831 -0.172 1.00 0.00 H new ATOM 0 HG SER A 35 -6.945 -9.561 1.699 1.00 0.00 H new ATOM 481 N ASP A 36 -2.758 -10.439 1.505 1.00 0.00 N ATOM 482 CA ASP A 36 -2.034 -11.156 2.548 1.00 0.00 C ATOM 483 C ASP A 36 -1.457 -10.185 3.580 1.00 0.00 C ATOM 484 O ASP A 36 -2.131 -9.826 4.545 1.00 0.00 O ATOM 485 CB ASP A 36 -0.923 -12.012 1.931 1.00 0.00 C ATOM 486 CG ASP A 36 -1.411 -13.385 1.515 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.854 -14.150 2.398 1.00 0.00 O ATOM 488 OD2 ASP A 36 -1.350 -13.697 0.307 1.00 0.00 O ATOM 0 H ASP A 36 -2.474 -9.466 1.387 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.735 -11.813 3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.512 -11.497 1.062 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.111 -12.121 2.650 1.00 0.00 H new ATOM 493 N TYR A 37 -0.211 -9.759 3.376 1.00 0.00 N ATOM 494 CA TYR A 37 0.437 -8.830 4.295 1.00 0.00 C ATOM 495 C TYR A 37 0.530 -7.433 3.690 1.00 0.00 C ATOM 496 O TYR A 37 0.678 -7.282 2.474 1.00 0.00 O ATOM 497 CB TYR A 37 1.834 -9.330 4.667 1.00 0.00 C ATOM 498 CG TYR A 37 2.245 -8.980 6.079 1.00 0.00 C ATOM 499 CD1 TYR A 37 2.882 -7.778 6.360 1.00 0.00 C ATOM 500 CD2 TYR A 37 1.996 -9.852 7.131 1.00 0.00 C ATOM 501 CE1 TYR A 37 3.258 -7.454 7.651 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.369 -9.535 8.424 1.00 0.00 C ATOM 503 CZ TYR A 37 2.999 -8.336 8.678 1.00 0.00 C ATOM 504 OH TYR A 37 3.372 -8.018 9.964 1.00 0.00 O ATOM 0 H TYR A 37 0.367 -10.042 2.585 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.173 -8.775 5.197 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.868 -10.413 4.545 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.559 -8.908 3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.087 -7.085 5.557 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.503 -10.793 6.936 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.752 -6.515 7.853 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.168 -10.224 9.231 1.00 0.00 H new ATOM 0 HH TYR A 37 3.116 -8.746 10.568 1.00 0.00 H new ATOM 514 N GLY A 38 0.447 -6.418 4.548 1.00 0.00 N ATOM 515 CA GLY A 38 0.526 -5.041 4.093 1.00 0.00 C ATOM 516 C GLY A 38 1.032 -4.101 5.174 1.00 0.00 C ATOM 517 O GLY A 38 1.314 -4.529 6.293 1.00 0.00 O ATOM 0 H GLY A 38 0.326 -6.527 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.187 -4.985 3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.460 -4.713 3.763 1.00 0.00 H new ATOM 521 N TYR A 39 1.145 -2.818 4.838 1.00 0.00 N ATOM 522 CA TYR A 39 1.621 -1.814 5.790 1.00 0.00 C ATOM 523 C TYR A 39 1.645 -0.427 5.151 1.00 0.00 C ATOM 524 O TYR A 39 2.318 -0.207 4.145 1.00 0.00 O ATOM 525 CB TYR A 39 3.022 -2.187 6.307 1.00 0.00 C ATOM 526 CG TYR A 39 3.979 -1.011 6.429 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.756 0.000 7.355 1.00 0.00 C ATOM 528 CD2 TYR A 39 5.098 -0.913 5.611 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.620 1.075 7.460 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.968 0.157 5.709 1.00 0.00 C ATOM 531 CZ TYR A 39 5.724 1.149 6.633 1.00 0.00 C ATOM 532 OH TYR A 39 6.585 2.217 6.736 1.00 0.00 O ATOM 0 H TYR A 39 0.914 -2.448 3.916 1.00 0.00 H new ATOM 0 HA TYR A 39 0.930 -1.791 6.633 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.922 -2.661 7.283 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.458 -2.927 5.636 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.894 -0.054 8.003 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.292 -1.688 4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.432 1.853 8.185 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.833 0.215 5.065 1.00 0.00 H new ATOM 0 HH TYR A 39 7.310 2.117 6.084 1.00 0.00 H new ATOM 542 N CYS A 40 0.925 0.512 5.751 1.00 0.00 N ATOM 543 CA CYS A 40 0.893 1.876 5.244 1.00 0.00 C ATOM 544 C CYS A 40 1.304 2.858 6.332 1.00 0.00 C ATOM 545 O CYS A 40 0.856 2.761 7.475 1.00 0.00 O ATOM 546 CB CYS A 40 -0.496 2.238 4.708 1.00 0.00 C ATOM 547 SG CYS A 40 -0.531 3.804 3.771 1.00 0.00 S ATOM 0 H CYS A 40 0.359 0.355 6.585 1.00 0.00 H new ATOM 0 HA CYS A 40 1.603 1.940 4.420 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.850 1.432 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.192 2.309 5.544 1.00 0.00 H new ATOM 552 N TYR A 41 2.156 3.805 5.966 1.00 0.00 N ATOM 553 CA TYR A 41 2.631 4.814 6.902 1.00 0.00 C ATOM 554 C TYR A 41 2.311 6.203 6.354 1.00 0.00 C ATOM 555 O TYR A 41 1.223 6.729 6.589 1.00 0.00 O ATOM 556 CB TYR A 41 4.137 4.639 7.148 1.00 0.00 C ATOM 557 CG TYR A 41 4.629 5.317 8.406 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.321 4.805 9.660 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.403 6.470 8.341 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.769 5.421 10.813 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.854 7.093 9.489 1.00 0.00 C ATOM 562 CZ TYR A 41 5.534 6.564 10.722 1.00 0.00 C ATOM 563 OH TYR A 41 5.982 7.181 11.868 1.00 0.00 O ATOM 0 H TYR A 41 2.534 3.896 5.023 1.00 0.00 H new ATOM 0 HA TYR A 41 2.125 4.697 7.860 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.366 3.575 7.206 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.685 5.037 6.293 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.721 3.910 9.735 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.656 6.886 7.377 1.00 0.00 H new ATOM 0 HE1 TYR A 41 4.521 5.009 11.780 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.453 7.989 9.421 1.00 0.00 H new ATOM 0 HH TYR A 41 6.508 7.973 11.629 1.00 0.00 H new ATOM 573 N ALA A 42 3.232 6.783 5.592 1.00 0.00 N ATOM 574 CA ALA A 42 3.000 8.084 4.988 1.00 0.00 C ATOM 575 C ALA A 42 2.521 7.880 3.550 1.00 0.00 C ATOM 576 O ALA A 42 1.818 6.910 3.274 1.00 0.00 O ATOM 577 CB ALA A 42 4.259 8.937 5.056 1.00 0.00 C ATOM 0 H ALA A 42 4.141 6.373 5.380 1.00 0.00 H new ATOM 0 HA ALA A 42 2.228 8.621 5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.066 9.908 4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.548 9.077 6.098 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.066 8.438 4.520 1.00 0.00 H new ATOM 583 N TRP A 43 2.897 8.772 2.636 1.00 0.00 N ATOM 584 CA TRP A 43 2.489 8.643 1.240 1.00 0.00 C ATOM 585 C TRP A 43 3.100 7.396 0.599 1.00 0.00 C ATOM 586 O TRP A 43 3.991 7.497 -0.244 1.00 0.00 O ATOM 587 CB TRP A 43 2.891 9.888 0.453 1.00 0.00 C ATOM 588 CG TRP A 43 2.518 11.168 1.135 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.288 11.762 1.148 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.382 12.015 1.903 1.00 0.00 C ATOM 591 NE1 TRP A 43 1.334 12.925 1.877 1.00 0.00 N ATOM 592 CE2 TRP A 43 2.608 13.102 2.351 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.734 11.959 2.256 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.143 14.124 3.133 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.262 12.973 3.032 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.467 14.043 3.463 1.00 0.00 C ATOM 0 H TRP A 43 3.479 9.586 2.835 1.00 0.00 H new ATOM 0 HA TRP A 43 1.404 8.541 1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.968 9.873 0.289 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.418 9.857 -0.529 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.408 11.374 0.657 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.548 13.555 2.039 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.354 11.138 1.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.533 14.951 3.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.305 12.940 3.311 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.909 14.820 4.069 1.00 0.00 H new ATOM 607 N THR A 44 2.614 6.221 1.004 1.00 0.00 N ATOM 608 CA THR A 44 3.116 4.954 0.473 1.00 0.00 C ATOM 609 C THR A 44 2.159 3.803 0.775 1.00 0.00 C ATOM 610 O THR A 44 1.083 4.004 1.334 1.00 0.00 O ATOM 611 CB THR A 44 4.482 4.638 1.077 1.00 0.00 C ATOM 612 OG1 THR A 44 4.444 4.765 2.485 1.00 0.00 O ATOM 613 CG2 THR A 44 5.587 5.532 0.566 1.00 0.00 C ATOM 0 H THR A 44 1.873 6.121 1.698 1.00 0.00 H new ATOM 0 HA THR A 44 3.201 5.061 -0.608 1.00 0.00 H new ATOM 0 HB THR A 44 4.701 3.614 0.775 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.164 3.914 2.883 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.529 5.251 1.037 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.674 5.421 -0.515 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.356 6.570 0.807 1.00 0.00 H new ATOM 621 N CYS A 45 2.574 2.591 0.405 1.00 0.00 N ATOM 622 CA CYS A 45 1.771 1.393 0.638 1.00 0.00 C ATOM 623 C CYS A 45 2.646 0.145 0.625 1.00 0.00 C ATOM 624 O CYS A 45 3.516 -0.004 -0.231 1.00 0.00 O ATOM 625 CB CYS A 45 0.681 1.258 -0.425 1.00 0.00 C ATOM 626 SG CYS A 45 -0.964 0.846 0.239 1.00 0.00 S ATOM 0 H CYS A 45 3.465 2.414 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 45 1.305 1.492 1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.612 2.194 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.977 0.487 -1.136 1.00 0.00 H new ATOM 631 N TYR A 46 2.401 -0.754 1.568 1.00 0.00 N ATOM 632 CA TYR A 46 3.159 -1.995 1.653 1.00 0.00 C ATOM 633 C TYR A 46 2.248 -3.191 1.421 1.00 0.00 C ATOM 634 O TYR A 46 1.068 -3.158 1.772 1.00 0.00 O ATOM 635 CB TYR A 46 3.834 -2.117 3.014 1.00 0.00 C ATOM 636 CG TYR A 46 4.786 -3.284 3.116 1.00 0.00 C ATOM 637 CD1 TYR A 46 4.320 -4.592 3.154 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.155 -3.075 3.181 1.00 0.00 C ATOM 639 CE1 TYR A 46 5.194 -5.658 3.250 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.034 -4.131 3.278 1.00 0.00 C ATOM 641 CZ TYR A 46 6.551 -5.422 3.312 1.00 0.00 C ATOM 642 OH TYR A 46 7.426 -6.479 3.409 1.00 0.00 O ATOM 0 H TYR A 46 1.683 -0.647 2.285 1.00 0.00 H new ATOM 0 HA TYR A 46 3.926 -1.979 0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.378 -1.196 3.224 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.067 -2.216 3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.257 -4.779 3.108 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.539 -2.066 3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.817 -6.670 3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.097 -3.949 3.327 1.00 0.00 H new ATOM 0 HH TYR A 46 6.960 -7.311 3.184 1.00 0.00 H new ATOM 652 N CYS A 47 2.793 -4.249 0.835 1.00 0.00 N ATOM 653 CA CYS A 47 2.006 -5.444 0.574 1.00 0.00 C ATOM 654 C CYS A 47 2.890 -6.684 0.507 1.00 0.00 C ATOM 655 O CYS A 47 4.113 -6.594 0.607 1.00 0.00 O ATOM 656 CB CYS A 47 1.219 -5.284 -0.728 1.00 0.00 C ATOM 657 SG CYS A 47 -0.493 -4.707 -0.490 1.00 0.00 S ATOM 0 H CYS A 47 3.766 -4.303 0.535 1.00 0.00 H new ATOM 0 HA CYS A 47 1.306 -5.574 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.743 -4.579 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.200 -6.241 -1.250 1.00 0.00 H new ATOM 662 N GLU A 48 2.260 -7.840 0.341 1.00 0.00 N ATOM 663 CA GLU A 48 2.987 -9.103 0.256 1.00 0.00 C ATOM 664 C GLU A 48 2.676 -9.814 -1.058 1.00 0.00 C ATOM 665 O GLU A 48 1.570 -9.705 -1.586 1.00 0.00 O ATOM 666 CB GLU A 48 2.626 -10.005 1.438 1.00 0.00 C ATOM 667 CG GLU A 48 3.834 -10.634 2.113 1.00 0.00 C ATOM 668 CD GLU A 48 4.052 -12.075 1.694 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.053 -12.766 1.404 1.00 0.00 O ATOM 670 OE2 GLU A 48 5.221 -12.511 1.657 1.00 0.00 O ATOM 0 H GLU A 48 1.247 -7.931 0.262 1.00 0.00 H new ATOM 0 HA GLU A 48 4.055 -8.886 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.072 -9.422 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.961 -10.796 1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.724 -10.051 1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.705 -10.590 3.194 1.00 0.00 H new ATOM 677 N HIS A 49 3.660 -10.541 -1.583 1.00 0.00 N ATOM 678 CA HIS A 49 3.490 -11.267 -2.837 1.00 0.00 C ATOM 679 C HIS A 49 3.309 -10.301 -4.005 1.00 0.00 C ATOM 680 O HIS A 49 2.621 -10.609 -4.978 1.00 0.00 O ATOM 681 CB HIS A 49 2.290 -12.217 -2.748 1.00 0.00 C ATOM 682 CG HIS A 49 2.675 -13.642 -2.501 1.00 0.00 C ATOM 683 ND1 HIS A 49 1.915 -14.507 -1.741 1.00 0.00 N ATOM 684 CD2 HIS A 49 3.747 -14.356 -2.918 1.00 0.00 C ATOM 685 CE1 HIS A 49 2.504 -15.689 -1.701 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.617 -15.624 -2.407 1.00 0.00 N ATOM 0 H HIS A 49 4.582 -10.642 -1.159 1.00 0.00 H new ATOM 0 HA HIS A 49 4.392 -11.854 -3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.631 -11.883 -1.947 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.720 -12.158 -3.675 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.555 -13.995 -3.538 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.137 -16.560 -1.179 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.274 -16.391 -2.550 1.00 0.00 H new ATOM 695 N VAL A 50 3.933 -9.131 -3.900 1.00 0.00 N ATOM 696 CA VAL A 50 3.843 -8.119 -4.949 1.00 0.00 C ATOM 697 C VAL A 50 5.171 -7.957 -5.679 1.00 0.00 C ATOM 698 O VAL A 50 5.216 -7.445 -6.798 1.00 0.00 O ATOM 699 CB VAL A 50 3.412 -6.751 -4.385 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.953 -5.833 -5.507 1.00 0.00 C ATOM 701 CG2 VAL A 50 2.317 -6.922 -3.343 1.00 0.00 C ATOM 0 H VAL A 50 4.506 -8.860 -3.101 1.00 0.00 H new ATOM 0 HA VAL A 50 3.085 -8.468 -5.651 1.00 0.00 H new ATOM 0 HB VAL A 50 4.273 -6.291 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.652 -4.872 -5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.771 -5.683 -6.212 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.106 -6.285 -6.024 1.00 0.00 H new ATOM 0 HG21 VAL A 50 2.026 -5.945 -2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.452 -7.404 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.687 -7.540 -2.525 1.00 0.00 H new ATOM 711 N ALA A 51 6.251 -8.398 -5.043 1.00 0.00 N ATOM 712 CA ALA A 51 7.578 -8.303 -5.638 1.00 0.00 C ATOM 713 C ALA A 51 7.926 -9.566 -6.423 1.00 0.00 C ATOM 714 O ALA A 51 9.092 -9.809 -6.735 1.00 0.00 O ATOM 715 CB ALA A 51 8.622 -8.044 -4.562 1.00 0.00 C ATOM 0 H ALA A 51 6.233 -8.824 -4.117 1.00 0.00 H new ATOM 0 HA ALA A 51 7.574 -7.466 -6.336 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.608 -7.975 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.394 -7.109 -4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.613 -8.862 -3.842 1.00 0.00 H new ATOM 721 N GLU A 52 6.911 -10.366 -6.741 1.00 0.00 N ATOM 722 CA GLU A 52 7.117 -11.599 -7.492 1.00 0.00 C ATOM 723 C GLU A 52 7.160 -11.318 -8.991 1.00 0.00 C ATOM 724 O GLU A 52 6.406 -11.905 -9.768 1.00 0.00 O ATOM 725 CB GLU A 52 6.004 -12.601 -7.178 1.00 0.00 C ATOM 726 CG GLU A 52 6.312 -13.500 -5.992 1.00 0.00 C ATOM 727 CD GLU A 52 7.179 -14.685 -6.368 1.00 0.00 C ATOM 728 OE1 GLU A 52 7.880 -14.602 -7.399 1.00 0.00 O ATOM 729 OE2 GLU A 52 7.156 -15.695 -5.634 1.00 0.00 O ATOM 0 H GLU A 52 5.940 -10.182 -6.490 1.00 0.00 H new ATOM 0 HA GLU A 52 8.074 -12.026 -7.193 1.00 0.00 H new ATOM 0 HB2 GLU A 52 5.081 -12.056 -6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.826 -13.221 -8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.815 -12.917 -5.220 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.378 -13.860 -5.562 1.00 0.00 H new ATOM 736 N GLY A 53 8.050 -10.416 -9.391 1.00 0.00 N ATOM 737 CA GLY A 53 8.179 -10.072 -10.796 1.00 0.00 C ATOM 738 C GLY A 53 7.340 -8.868 -11.187 1.00 0.00 C ATOM 739 O GLY A 53 7.601 -8.229 -12.206 1.00 0.00 O ATOM 0 H GLY A 53 8.685 -9.917 -8.768 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.226 -9.868 -11.021 1.00 0.00 H new ATOM 0 HA3 GLY A 53 7.884 -10.928 -11.403 1.00 0.00 H new ATOM 743 N THR A 54 6.327 -8.558 -10.381 1.00 0.00 N ATOM 744 CA THR A 54 5.447 -7.426 -10.655 1.00 0.00 C ATOM 745 C THR A 54 6.238 -6.125 -10.763 1.00 0.00 C ATOM 746 O THR A 54 7.467 -6.127 -10.702 1.00 0.00 O ATOM 747 CB THR A 54 4.388 -7.300 -9.559 1.00 0.00 C ATOM 748 OG1 THR A 54 4.206 -8.536 -8.892 1.00 0.00 O ATOM 749 CG2 THR A 54 3.037 -6.856 -10.079 1.00 0.00 C ATOM 0 H THR A 54 6.096 -9.075 -9.533 1.00 0.00 H new ATOM 0 HA THR A 54 4.956 -7.609 -11.611 1.00 0.00 H new ATOM 0 HB THR A 54 4.767 -6.537 -8.879 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.705 -8.529 -8.049 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.333 -6.787 -9.250 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.133 -5.880 -10.555 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.671 -7.581 -10.806 1.00 0.00 H new ATOM 757 N VAL A 55 5.522 -5.016 -10.927 1.00 0.00 N ATOM 758 CA VAL A 55 6.154 -3.706 -11.046 1.00 0.00 C ATOM 759 C VAL A 55 5.244 -2.603 -10.514 1.00 0.00 C ATOM 760 O VAL A 55 4.022 -2.673 -10.649 1.00 0.00 O ATOM 761 CB VAL A 55 6.520 -3.389 -12.508 1.00 0.00 C ATOM 762 CG1 VAL A 55 7.363 -2.127 -12.586 1.00 0.00 C ATOM 763 CG2 VAL A 55 7.247 -4.565 -13.145 1.00 0.00 C ATOM 0 H VAL A 55 4.504 -4.999 -10.980 1.00 0.00 H new ATOM 0 HA VAL A 55 7.065 -3.742 -10.449 1.00 0.00 H new ATOM 0 HB VAL A 55 5.598 -3.217 -13.064 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.612 -1.919 -13.627 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.802 -1.289 -12.173 1.00 0.00 H new ATOM 0 HG13 VAL A 55 8.281 -2.267 -12.015 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.497 -4.322 -14.178 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.161 -4.772 -12.589 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.604 -5.445 -13.125 1.00 0.00 H new ATOM 773 N LEU A 56 5.848 -1.584 -9.911 1.00 0.00 N ATOM 774 CA LEU A 56 5.096 -0.460 -9.358 1.00 0.00 C ATOM 775 C LEU A 56 5.576 0.853 -9.963 1.00 0.00 C ATOM 776 O LEU A 56 4.879 1.481 -10.762 1.00 0.00 O ATOM 777 CB LEU A 56 5.234 -0.414 -7.827 1.00 0.00 C ATOM 778 CG LEU A 56 5.536 -1.756 -7.149 1.00 0.00 C ATOM 779 CD1 LEU A 56 4.559 -2.826 -7.618 1.00 0.00 C ATOM 780 CD2 LEU A 56 6.972 -2.181 -7.421 1.00 0.00 C ATOM 0 H LEU A 56 6.859 -1.512 -9.792 1.00 0.00 H new ATOM 0 HA LEU A 56 4.045 -0.600 -9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.028 0.288 -7.572 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.310 -0.016 -7.408 1.00 0.00 H new ATOM 0 HG LEU A 56 5.414 -1.632 -6.073 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.790 -3.771 -7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.542 -2.525 -7.367 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.645 -2.949 -8.698 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.168 -3.135 -6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.123 -2.286 -8.495 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.655 -1.426 -7.031 1.00 0.00 H new ATOM 792 N TRP A 57 6.773 1.247 -9.574 1.00 0.00 N ATOM 793 CA TRP A 57 7.389 2.477 -10.062 1.00 0.00 C ATOM 794 C TRP A 57 6.563 3.703 -9.679 1.00 0.00 C ATOM 795 O TRP A 57 6.022 4.396 -10.540 1.00 0.00 O ATOM 796 CB TRP A 57 7.576 2.410 -11.581 1.00 0.00 C ATOM 797 CG TRP A 57 8.996 2.147 -11.986 1.00 0.00 C ATOM 798 CD1 TRP A 57 9.662 2.691 -13.047 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.925 1.274 -11.334 1.00 0.00 C ATOM 800 NE1 TRP A 57 10.949 2.211 -13.092 1.00 0.00 N ATOM 801 CE2 TRP A 57 11.135 1.339 -12.051 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.853 0.445 -10.212 1.00 0.00 C ATOM 803 CZ2 TRP A 57 12.260 0.606 -11.679 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.969 -0.281 -9.845 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.158 -0.196 -10.575 1.00 0.00 C ATOM 0 H TRP A 57 7.350 0.728 -8.912 1.00 0.00 H new ATOM 0 HA TRP A 57 8.366 2.574 -9.590 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.937 1.625 -11.986 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.246 3.350 -12.024 1.00 0.00 H new ATOM 0 HD1 TRP A 57 9.239 3.395 -13.748 1.00 0.00 H new ATOM 0 HE1 TRP A 57 11.652 2.463 -13.787 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.939 0.373 -9.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 13.180 0.669 -12.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.922 -0.925 -8.979 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.014 -0.775 -10.261 1.00 0.00 H new ATOM 816 N GLY A 58 6.483 3.971 -8.378 1.00 0.00 N ATOM 817 CA GLY A 58 5.734 5.118 -7.896 1.00 0.00 C ATOM 818 C GLY A 58 4.274 5.091 -8.315 1.00 0.00 C ATOM 819 O GLY A 58 3.958 5.198 -9.499 1.00 0.00 O ATOM 0 H GLY A 58 6.925 3.412 -7.648 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.794 5.153 -6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 58 6.197 6.031 -8.270 1.00 0.00 H new ATOM 823 N ASP A 59 3.382 4.952 -7.338 1.00 0.00 N ATOM 824 CA ASP A 59 1.946 4.913 -7.606 1.00 0.00 C ATOM 825 C ASP A 59 1.335 6.313 -7.520 1.00 0.00 C ATOM 826 O ASP A 59 2.053 7.313 -7.554 1.00 0.00 O ATOM 827 CB ASP A 59 1.253 3.969 -6.620 1.00 0.00 C ATOM 828 CG ASP A 59 0.583 2.798 -7.314 1.00 0.00 C ATOM 829 OD1 ASP A 59 1.287 1.819 -7.637 1.00 0.00 O ATOM 830 OD2 ASP A 59 -0.644 2.860 -7.534 1.00 0.00 O ATOM 0 H ASP A 59 3.628 4.864 -6.352 1.00 0.00 H new ATOM 0 HA ASP A 59 1.796 4.540 -8.619 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.985 3.594 -5.905 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.508 4.525 -6.051 1.00 0.00 H new ATOM 835 N SER A 60 0.007 6.381 -7.411 1.00 0.00 N ATOM 836 CA SER A 60 -0.686 7.662 -7.324 1.00 0.00 C ATOM 837 C SER A 60 -0.587 8.241 -5.917 1.00 0.00 C ATOM 838 O SER A 60 -0.335 9.434 -5.742 1.00 0.00 O ATOM 839 CB SER A 60 -2.155 7.496 -7.719 1.00 0.00 C ATOM 840 OG SER A 60 -2.928 8.603 -7.290 1.00 0.00 O ATOM 0 H SER A 60 -0.606 5.566 -7.381 1.00 0.00 H new ATOM 0 HA SER A 60 -0.206 8.355 -8.015 1.00 0.00 H new ATOM 0 HB2 SER A 60 -2.234 7.391 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.551 6.580 -7.280 1.00 0.00 H new ATOM 0 HG SER A 60 -3.571 8.309 -6.612 1.00 0.00 H new ATOM 846 N GLY A 61 -0.784 7.389 -4.917 1.00 0.00 N ATOM 847 CA GLY A 61 -0.710 7.831 -3.537 1.00 0.00 C ATOM 848 C GLY A 61 0.718 8.054 -3.078 1.00 0.00 C ATOM 849 O GLY A 61 0.956 8.709 -2.064 1.00 0.00 O ATOM 0 H GLY A 61 -0.994 6.398 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.274 8.757 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.184 7.089 -2.895 1.00 0.00 H new ATOM 853 N THR A 62 1.669 7.506 -3.828 1.00 0.00 N ATOM 854 CA THR A 62 3.079 7.646 -3.497 1.00 0.00 C ATOM 855 C THR A 62 3.587 9.037 -3.855 1.00 0.00 C ATOM 856 O THR A 62 4.112 9.757 -3.006 1.00 0.00 O ATOM 857 CB THR A 62 3.899 6.584 -4.229 1.00 0.00 C ATOM 858 OG1 THR A 62 3.886 6.815 -5.626 1.00 0.00 O ATOM 859 CG2 THR A 62 3.401 5.175 -3.992 1.00 0.00 C ATOM 0 H THR A 62 1.486 6.960 -4.670 1.00 0.00 H new ATOM 0 HA THR A 62 3.192 7.507 -2.422 1.00 0.00 H new ATOM 0 HB THR A 62 4.908 6.668 -3.824 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.985 7.079 -5.905 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.027 4.471 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.446 4.948 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.371 5.090 -4.338 1.00 0.00 H new ATOM 867 N GLY A 63 3.428 9.404 -5.121 1.00 0.00 N ATOM 868 CA GLY A 63 3.873 10.708 -5.585 1.00 0.00 C ATOM 869 C GLY A 63 5.308 11.012 -5.184 1.00 0.00 C ATOM 870 O GLY A 63 6.243 10.441 -5.745 1.00 0.00 O ATOM 0 H GLY A 63 2.997 8.821 -5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.786 10.753 -6.671 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.216 11.478 -5.180 1.00 0.00 H new ATOM 874 N PRO A 64 5.518 11.908 -4.202 1.00 0.00 N ATOM 875 CA PRO A 64 6.861 12.267 -3.736 1.00 0.00 C ATOM 876 C PRO A 64 7.498 11.167 -2.887 1.00 0.00 C ATOM 877 O PRO A 64 8.646 11.289 -2.461 1.00 0.00 O ATOM 878 CB PRO A 64 6.616 13.518 -2.893 1.00 0.00 C ATOM 879 CG PRO A 64 5.223 13.365 -2.389 1.00 0.00 C ATOM 880 CD PRO A 64 4.465 12.639 -3.468 1.00 0.00 C ATOM 0 HA PRO A 64 7.553 12.420 -4.564 1.00 0.00 H new ATOM 0 HB2 PRO A 64 7.329 13.588 -2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.725 14.425 -3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.206 12.803 -1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.774 14.337 -2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.723 11.959 -3.049 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.931 13.332 -4.118 1.00 0.00 H new ATOM 888 N CYS A 65 6.745 10.094 -2.645 1.00 0.00 N ATOM 889 CA CYS A 65 7.231 8.973 -1.847 1.00 0.00 C ATOM 890 C CYS A 65 7.379 9.367 -0.382 1.00 0.00 C ATOM 891 O CYS A 65 7.525 10.545 -0.054 1.00 0.00 O ATOM 892 CB CYS A 65 8.571 8.461 -2.384 1.00 0.00 C ATOM 893 SG CYS A 65 8.581 8.120 -4.174 1.00 0.00 S ATOM 0 H CYS A 65 5.793 9.979 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 65 6.493 8.174 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 65 9.343 9.198 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 65 8.838 7.549 -1.851 1.00 0.00 H new ATOM 898 N ARG A 66 7.343 8.368 0.493 1.00 0.00 N ATOM 899 CA ARG A 66 7.473 8.593 1.928 1.00 0.00 C ATOM 900 C ARG A 66 8.739 9.385 2.246 1.00 0.00 C ATOM 901 O ARG A 66 9.477 9.783 1.345 1.00 0.00 O ATOM 902 CB ARG A 66 7.496 7.252 2.667 1.00 0.00 C ATOM 903 CG ARG A 66 6.380 7.102 3.689 1.00 0.00 C ATOM 904 CD ARG A 66 6.680 5.991 4.682 1.00 0.00 C ATOM 905 NE ARG A 66 6.352 4.669 4.152 1.00 0.00 N ATOM 906 CZ ARG A 66 7.200 3.912 3.457 1.00 0.00 C ATOM 907 NH1 ARG A 66 8.427 4.342 3.193 1.00 0.00 N ATOM 908 NH2 ARG A 66 6.816 2.718 3.023 1.00 0.00 N ATOM 0 H ARG A 66 7.224 7.389 0.232 1.00 0.00 H new ATOM 0 HA ARG A 66 6.614 9.175 2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.422 6.444 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.456 7.140 3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.246 8.043 4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.442 6.890 3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.736 6.021 4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.115 6.163 5.598 1.00 0.00 H new ATOM 0 HE ARG A 66 5.416 4.303 4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.728 5.259 3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.069 3.756 2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.874 2.382 3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.463 2.136 2.491 1.00 0.00 H new ATOM 922 N SER A 67 8.982 9.607 3.533 1.00 0.00 N ATOM 923 CA SER A 67 10.158 10.349 3.972 1.00 0.00 C ATOM 924 C SER A 67 11.401 9.468 3.936 1.00 0.00 C ATOM 925 O SER A 67 11.295 8.316 3.464 1.00 0.00 O ATOM 926 CB SER A 67 9.945 10.893 5.386 1.00 0.00 C ATOM 927 OG SER A 67 9.054 10.073 6.120 1.00 0.00 O ATOM 928 OXT SER A 67 12.471 9.936 4.377 1.00 0.00 O ATOM 0 H SER A 67 8.380 9.284 4.291 1.00 0.00 H new ATOM 0 HA SER A 67 10.307 11.184 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 67 10.902 10.950 5.905 1.00 0.00 H new ATOM 0 HB3 SER A 67 9.550 11.908 5.333 1.00 0.00 H new ATOM 0 HG SER A 67 8.936 10.442 7.020 1.00 0.00 H new