USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 361 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 24 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.48) USER MOD Set 1.2: A 27 MET CE :methyl 171:sc= 0 (180deg=-0.0963) USER MOD Set 2.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 142:sc= -0.508 USER MOD Single : A 1 LYS N :NH3+ 143:sc= 0.688 (180deg=0.145) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc= 0.47 (180deg=0.325) 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 LYS NZ :NH3+ -139:sc= -0.169 (180deg=-1.1!) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0549 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0584 K(o=-0.058,f=-4!) USER MOD Single : A 19 ASN : amide:sc= -2.25! C(o=-2.2!,f=-15!) USER MOD Single : A 20 TYR OH : rot 110:sc= -1.63 USER MOD Single : A 23 ASN : amide:sc= -1.92 K(o=-1.9,f=-5.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -144:sc= -0.0329 (180deg=-0.484) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -75:sc= 0.83 USER MOD Single : A 34 HIS : no HD1:sc= -8.43! C(o=-8.4!,f=-10!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 130:sc= -3.31! USER MOD Single : A 48 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2.4!) USER MOD Single : A 50 LYS NZ :NH3+ 151:sc= -0.0923 (180deg=-1.1) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.068 10.925 -2.136 1.00 0.00 N ATOM 2 CA LYS A 1 -2.165 10.440 -3.219 1.00 0.00 C ATOM 3 C LYS A 1 -2.257 8.916 -3.344 1.00 0.00 C ATOM 4 O LYS A 1 -2.935 8.259 -2.582 1.00 0.00 O ATOM 5 CB LYS A 1 -0.758 10.872 -2.784 1.00 0.00 C ATOM 6 CG LYS A 1 -0.169 9.844 -1.812 1.00 0.00 C ATOM 7 CD LYS A 1 0.879 10.515 -0.925 1.00 0.00 C ATOM 8 CE LYS A 1 1.305 9.544 0.179 1.00 0.00 C ATOM 9 NZ LYS A 1 1.759 10.408 1.305 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.615 11.716 -1.635 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.966 11.247 -2.551 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.254 10.151 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.429 10.848 -4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.113 10.970 -3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.801 11.852 -2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.960 9.416 -1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.283 9.022 -2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.743 10.807 -1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.471 11.426 -0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.476 8.905 0.483 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.106 8.887 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.921 9.822 2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.644 10.887 1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.029 11.119 1.513 1.00 0.00 H new ATOM 25 N ASP A 2 -1.573 8.355 -4.300 1.00 0.00 N ATOM 26 CA ASP A 2 -1.610 6.874 -4.478 1.00 0.00 C ATOM 27 C ASP A 2 -0.234 6.281 -4.163 1.00 0.00 C ATOM 28 O ASP A 2 0.777 6.939 -4.303 1.00 0.00 O ATOM 29 CB ASP A 2 -1.966 6.654 -5.951 1.00 0.00 C ATOM 30 CG ASP A 2 -3.022 7.674 -6.388 1.00 0.00 C ATOM 31 OD1 ASP A 2 -3.690 8.212 -5.521 1.00 0.00 O ATOM 32 OD2 ASP A 2 -3.142 7.899 -7.581 1.00 0.00 O ATOM 0 H ASP A 2 -0.988 8.857 -4.968 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.329 6.393 -3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.074 6.753 -6.569 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.343 5.642 -6.096 1.00 0.00 H new ATOM 37 N GLY A 3 -0.181 5.048 -3.737 1.00 0.00 N ATOM 38 CA GLY A 3 1.143 4.439 -3.419 1.00 0.00 C ATOM 39 C GLY A 3 0.953 3.175 -2.582 1.00 0.00 C ATOM 40 O GLY A 3 -0.136 2.651 -2.460 1.00 0.00 O ATOM 0 H GLY A 3 -0.988 4.441 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.672 4.198 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.760 5.155 -2.876 1.00 0.00 H new ATOM 44 N TYR A 4 2.015 2.684 -2.006 1.00 0.00 N ATOM 45 CA TYR A 4 1.920 1.453 -1.172 1.00 0.00 C ATOM 46 C TYR A 4 2.102 1.804 0.308 1.00 0.00 C ATOM 47 O TYR A 4 3.073 2.432 0.680 1.00 0.00 O ATOM 48 CB TYR A 4 3.072 0.564 -1.645 1.00 0.00 C ATOM 49 CG TYR A 4 2.848 0.151 -3.080 1.00 0.00 C ATOM 50 CD1 TYR A 4 1.990 -0.914 -3.375 1.00 0.00 C ATOM 51 CD2 TYR A 4 3.506 0.828 -4.114 1.00 0.00 C ATOM 52 CE1 TYR A 4 1.789 -1.304 -4.705 1.00 0.00 C ATOM 53 CE2 TYR A 4 3.304 0.439 -5.445 1.00 0.00 C ATOM 54 CZ TYR A 4 2.446 -0.627 -5.740 1.00 0.00 C ATOM 55 OH TYR A 4 2.249 -1.012 -7.051 1.00 0.00 O ATOM 0 H TYR A 4 2.950 3.085 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 4 0.952 0.962 -1.273 1.00 0.00 H new ATOM 0 HB2 TYR A 4 4.017 1.100 -1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.145 -0.319 -1.011 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.483 -1.435 -2.577 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.169 1.650 -3.886 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.127 -2.127 -4.932 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.810 0.962 -6.243 1.00 0.00 H new ATOM 0 HH TYR A 4 2.778 -0.438 -7.644 1.00 0.00 H new ATOM 65 N PRO A 5 1.161 1.379 1.108 1.00 0.00 N ATOM 66 CA PRO A 5 1.228 1.648 2.564 1.00 0.00 C ATOM 67 C PRO A 5 2.304 0.774 3.217 1.00 0.00 C ATOM 68 O PRO A 5 2.468 -0.385 2.881 1.00 0.00 O ATOM 69 CB PRO A 5 -0.161 1.267 3.064 1.00 0.00 C ATOM 70 CG PRO A 5 -0.679 0.285 2.062 1.00 0.00 C ATOM 71 CD PRO A 5 -0.039 0.621 0.739 1.00 0.00 C ATOM 0 HA PRO A 5 1.490 2.680 2.799 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.115 0.827 4.060 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.809 2.141 3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.434 -0.735 2.360 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.765 0.344 1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.214 -0.279 0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.707 1.211 0.111 1.00 0.00 H new ATOM 79 N VAL A 6 3.039 1.323 4.144 1.00 0.00 N ATOM 80 CA VAL A 6 4.108 0.531 4.819 1.00 0.00 C ATOM 81 C VAL A 6 3.681 0.149 6.232 1.00 0.00 C ATOM 82 O VAL A 6 2.594 0.460 6.676 1.00 0.00 O ATOM 83 CB VAL A 6 5.320 1.456 4.870 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.597 2.009 3.475 1.00 0.00 C ATOM 85 CG2 VAL A 6 5.036 2.611 5.832 1.00 0.00 C ATOM 0 H VAL A 6 2.946 2.287 4.464 1.00 0.00 H new ATOM 0 HA VAL A 6 4.320 -0.397 4.288 1.00 0.00 H new ATOM 0 HB VAL A 6 6.190 0.899 5.217 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.463 2.670 3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.798 1.185 2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.728 2.568 3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.901 3.274 5.870 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.167 3.169 5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.838 2.215 6.828 1.00 0.00 H new ATOM 95 N ASP A 7 4.539 -0.527 6.937 1.00 0.00 N ATOM 96 CA ASP A 7 4.204 -0.942 8.329 1.00 0.00 C ATOM 97 C ASP A 7 5.046 -0.152 9.334 1.00 0.00 C ATOM 98 O ASP A 7 5.642 0.854 9.004 1.00 0.00 O ATOM 99 CB ASP A 7 4.546 -2.432 8.390 1.00 0.00 C ATOM 100 CG ASP A 7 6.052 -2.620 8.201 1.00 0.00 C ATOM 101 OD1 ASP A 7 6.691 -1.690 7.737 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.541 -3.690 8.523 1.00 0.00 O ATOM 0 H ASP A 7 5.462 -0.813 6.611 1.00 0.00 H new ATOM 0 HA ASP A 7 3.159 -0.754 8.577 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.235 -2.848 9.348 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.002 -2.973 7.616 1.00 0.00 H new ATOM 107 N SER A 8 5.099 -0.599 10.560 1.00 0.00 N ATOM 108 CA SER A 8 5.901 0.129 11.587 1.00 0.00 C ATOM 109 C SER A 8 7.398 0.028 11.272 1.00 0.00 C ATOM 110 O SER A 8 8.221 0.622 11.941 1.00 0.00 O ATOM 111 CB SER A 8 5.582 -0.571 12.906 1.00 0.00 C ATOM 112 OG SER A 8 6.021 -1.921 12.840 1.00 0.00 O ATOM 0 H SER A 8 4.622 -1.436 10.895 1.00 0.00 H new ATOM 0 HA SER A 8 5.659 1.191 11.618 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.074 -0.057 13.732 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.510 -0.534 13.100 1.00 0.00 H new ATOM 0 HG SER A 8 5.819 -2.372 13.686 1.00 0.00 H new ATOM 118 N LYS A 9 7.758 -0.718 10.263 1.00 0.00 N ATOM 119 CA LYS A 9 9.202 -0.850 9.914 1.00 0.00 C ATOM 120 C LYS A 9 9.483 -0.199 8.556 1.00 0.00 C ATOM 121 O LYS A 9 10.619 0.030 8.191 1.00 0.00 O ATOM 122 CB LYS A 9 9.461 -2.355 9.853 1.00 0.00 C ATOM 123 CG LYS A 9 10.965 -2.608 9.729 1.00 0.00 C ATOM 124 CD LYS A 9 11.582 -2.703 11.126 1.00 0.00 C ATOM 125 CE LYS A 9 12.492 -1.494 11.363 1.00 0.00 C ATOM 126 NZ LYS A 9 13.575 -1.614 10.344 1.00 0.00 N ATOM 0 H LYS A 9 7.117 -1.241 9.666 1.00 0.00 H new ATOM 0 HA LYS A 9 9.847 -0.356 10.640 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.073 -2.838 10.749 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.937 -2.791 9.003 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.145 -3.530 9.176 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.435 -1.802 9.166 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.797 -2.735 11.881 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.153 -3.626 11.221 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.943 -0.559 11.246 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.900 -1.500 12.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.488 -1.366 10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.613 -2.592 9.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.380 -0.968 9.553 1.00 0.00 H new ATOM 140 N GLY A 10 8.458 0.102 7.804 1.00 0.00 N ATOM 141 CA GLY A 10 8.672 0.738 6.472 1.00 0.00 C ATOM 142 C GLY A 10 8.485 -0.305 5.368 1.00 0.00 C ATOM 143 O GLY A 10 8.624 -0.013 4.197 1.00 0.00 O ATOM 0 H GLY A 10 7.483 -0.065 8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.969 1.559 6.333 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.674 1.164 6.418 1.00 0.00 H new ATOM 147 N CYS A 11 8.172 -1.520 5.729 1.00 0.00 N ATOM 148 CA CYS A 11 7.977 -2.577 4.696 1.00 0.00 C ATOM 149 C CYS A 11 6.586 -2.449 4.070 1.00 0.00 C ATOM 150 O CYS A 11 5.660 -1.960 4.686 1.00 0.00 O ATOM 151 CB CYS A 11 8.108 -3.900 5.449 1.00 0.00 C ATOM 152 SG CYS A 11 9.634 -3.897 6.427 1.00 0.00 S ATOM 0 H CYS A 11 8.043 -1.826 6.693 1.00 0.00 H new ATOM 0 HA CYS A 11 8.700 -2.500 3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.247 -4.045 6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.118 -4.731 4.744 1.00 0.00 H new ATOM 0 HG CYS A 11 9.741 -5.023 7.068 1.00 0.00 H new ATOM 157 N LYS A 12 6.435 -2.879 2.848 1.00 0.00 N ATOM 158 CA LYS A 12 5.106 -2.775 2.178 1.00 0.00 C ATOM 159 C LYS A 12 4.173 -3.888 2.663 1.00 0.00 C ATOM 160 O LYS A 12 4.597 -4.995 2.929 1.00 0.00 O ATOM 161 CB LYS A 12 5.401 -2.938 0.685 1.00 0.00 C ATOM 162 CG LYS A 12 6.647 -2.129 0.317 1.00 0.00 C ATOM 163 CD LYS A 12 6.608 -1.769 -1.169 1.00 0.00 C ATOM 164 CE LYS A 12 6.402 -3.038 -2.002 1.00 0.00 C ATOM 165 NZ LYS A 12 5.822 -2.569 -3.295 1.00 0.00 N ATOM 0 H LYS A 12 7.174 -3.298 2.283 1.00 0.00 H new ATOM 0 HA LYS A 12 4.610 -1.830 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.555 -3.991 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.548 -2.600 0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.694 -1.222 0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.545 -2.706 0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.801 -1.062 -1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.537 -1.279 -1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.345 -3.562 -2.161 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.731 -3.734 -1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.654 -3.386 -3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.922 -2.080 -3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.485 -1.914 -3.756 1.00 0.00 H new ATOM 179 N LEU A 13 2.904 -3.604 2.774 1.00 0.00 N ATOM 180 CA LEU A 13 1.945 -4.650 3.237 1.00 0.00 C ATOM 181 C LEU A 13 1.587 -5.587 2.078 1.00 0.00 C ATOM 182 O LEU A 13 0.890 -5.211 1.157 1.00 0.00 O ATOM 183 CB LEU A 13 0.709 -3.878 3.700 1.00 0.00 C ATOM 184 CG LEU A 13 -0.459 -4.848 3.878 1.00 0.00 C ATOM 185 CD1 LEU A 13 -0.183 -5.770 5.067 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.743 -4.057 4.134 1.00 0.00 C ATOM 0 H LEU A 13 2.490 -2.696 2.565 1.00 0.00 H new ATOM 0 HA LEU A 13 2.361 -5.269 4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.917 -3.366 4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.451 -3.111 2.970 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.574 -5.447 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.017 -6.461 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.732 -6.334 4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.067 -5.173 5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.577 -4.748 4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.627 -3.458 5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.941 -3.401 3.286 1.00 0.00 H new ATOM 198 N SER A 14 2.060 -6.803 2.117 1.00 0.00 N ATOM 199 CA SER A 14 1.748 -7.758 1.015 1.00 0.00 C ATOM 200 C SER A 14 0.235 -7.941 0.881 1.00 0.00 C ATOM 201 O SER A 14 -0.520 -7.633 1.782 1.00 0.00 O ATOM 202 CB SER A 14 2.411 -9.070 1.428 1.00 0.00 C ATOM 203 OG SER A 14 3.822 -8.903 1.425 1.00 0.00 O ATOM 0 H SER A 14 2.648 -7.176 2.862 1.00 0.00 H new ATOM 0 HA SER A 14 2.110 -7.404 0.050 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.070 -9.367 2.420 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.126 -9.867 0.741 1.00 0.00 H new ATOM 0 HG SER A 14 4.251 -9.743 1.691 1.00 0.00 H new ATOM 209 N CYS A 15 -0.213 -8.441 -0.238 1.00 0.00 N ATOM 210 CA CYS A 15 -1.677 -8.643 -0.428 1.00 0.00 C ATOM 211 C CYS A 15 -1.939 -9.875 -1.297 1.00 0.00 C ATOM 212 O CYS A 15 -1.210 -10.162 -2.227 1.00 0.00 O ATOM 213 CB CYS A 15 -2.165 -7.378 -1.134 1.00 0.00 C ATOM 214 SG CYS A 15 -1.276 -7.177 -2.698 1.00 0.00 S ATOM 0 H CYS A 15 0.370 -8.718 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.193 -8.809 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.237 -7.443 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.003 -6.508 -0.497 1.00 0.00 H new ATOM 219 N VAL A 16 -2.981 -10.602 -1.003 1.00 0.00 N ATOM 220 CA VAL A 16 -3.302 -11.812 -1.810 1.00 0.00 C ATOM 221 C VAL A 16 -4.674 -11.646 -2.464 1.00 0.00 C ATOM 222 O VAL A 16 -4.966 -12.239 -3.483 1.00 0.00 O ATOM 223 CB VAL A 16 -3.325 -12.965 -0.806 1.00 0.00 C ATOM 224 CG1 VAL A 16 -4.219 -12.594 0.378 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.875 -14.221 -1.486 1.00 0.00 C ATOM 0 H VAL A 16 -3.626 -10.410 -0.236 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.580 -11.985 -2.608 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.313 -13.157 -0.450 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.235 -13.416 1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.828 -11.699 0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.232 -12.402 0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.892 -15.044 -0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.887 -14.029 -1.842 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.238 -14.486 -2.330 1.00 0.00 H new ATOM 235 N ALA A 17 -5.519 -10.841 -1.880 1.00 0.00 N ATOM 236 CA ALA A 17 -6.875 -10.632 -2.460 1.00 0.00 C ATOM 237 C ALA A 17 -7.094 -9.147 -2.767 1.00 0.00 C ATOM 238 O ALA A 17 -6.299 -8.304 -2.403 1.00 0.00 O ATOM 239 CB ALA A 17 -7.841 -11.104 -1.375 1.00 0.00 C ATOM 0 H ALA A 17 -5.328 -10.319 -1.025 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.015 -11.173 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.867 -10.983 -1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.654 -12.155 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.692 -10.511 -0.472 1.00 0.00 H new ATOM 245 N ASN A 18 -8.166 -8.823 -3.437 1.00 0.00 N ATOM 246 CA ASN A 18 -8.435 -7.394 -3.768 1.00 0.00 C ATOM 247 C ASN A 18 -9.264 -6.732 -2.662 1.00 0.00 C ATOM 248 O ASN A 18 -9.072 -5.577 -2.340 1.00 0.00 O ATOM 249 CB ASN A 18 -9.221 -7.433 -5.079 1.00 0.00 C ATOM 250 CG ASN A 18 -8.248 -7.395 -6.259 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.110 -6.994 -6.110 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.649 -7.797 -7.434 1.00 0.00 N ATOM 0 H ASN A 18 -8.867 -9.485 -3.769 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.516 -6.814 -3.859 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.829 -8.337 -5.124 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.905 -6.586 -5.131 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.008 -7.775 -8.227 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.604 -8.134 -7.559 1.00 0.00 H new ATOM 259 N ASN A 19 -10.188 -7.450 -2.082 1.00 0.00 N ATOM 260 CA ASN A 19 -11.025 -6.847 -1.002 1.00 0.00 C ATOM 261 C ASN A 19 -10.162 -6.512 0.219 1.00 0.00 C ATOM 262 O ASN A 19 -10.270 -5.445 0.789 1.00 0.00 O ATOM 263 CB ASN A 19 -12.074 -7.906 -0.648 1.00 0.00 C ATOM 264 CG ASN A 19 -11.412 -9.278 -0.509 1.00 0.00 C ATOM 265 OD1 ASN A 19 -10.204 -9.380 -0.447 1.00 0.00 O ATOM 266 ND2 ASN A 19 -12.160 -10.345 -0.458 1.00 0.00 N ATOM 0 H ASN A 19 -10.400 -8.422 -2.307 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.491 -5.916 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.572 -7.638 0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.842 -7.941 -1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.730 -11.265 -0.366 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -13.175 -10.259 -0.510 1.00 0.00 H new ATOM 273 N TYR A 20 -9.304 -7.409 0.625 1.00 0.00 N ATOM 274 CA TYR A 20 -8.441 -7.122 1.806 1.00 0.00 C ATOM 275 C TYR A 20 -7.868 -5.708 1.692 1.00 0.00 C ATOM 276 O TYR A 20 -7.838 -4.957 2.647 1.00 0.00 O ATOM 277 CB TYR A 20 -7.317 -8.158 1.748 1.00 0.00 C ATOM 278 CG TYR A 20 -6.226 -7.766 2.718 1.00 0.00 C ATOM 279 CD1 TYR A 20 -6.549 -7.069 3.889 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.893 -8.096 2.445 1.00 0.00 C ATOM 281 CE1 TYR A 20 -5.539 -6.703 4.787 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.883 -7.730 3.344 1.00 0.00 C ATOM 283 CZ TYR A 20 -4.207 -7.034 4.514 1.00 0.00 C ATOM 284 OH TYR A 20 -3.211 -6.673 5.400 1.00 0.00 O ATOM 0 H TYR A 20 -9.164 -8.322 0.193 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.991 -7.178 2.745 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.704 -9.146 1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.915 -8.220 0.737 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.577 -6.814 4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.644 -8.633 1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.788 -6.165 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.855 -7.985 3.134 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.861 -7.474 5.843 1.00 0.00 H new ATOM 294 N CYS A 21 -7.418 -5.340 0.523 1.00 0.00 N ATOM 295 CA CYS A 21 -6.851 -3.975 0.338 1.00 0.00 C ATOM 296 C CYS A 21 -7.981 -2.947 0.263 1.00 0.00 C ATOM 297 O CYS A 21 -7.927 -1.905 0.886 1.00 0.00 O ATOM 298 CB CYS A 21 -6.092 -4.039 -0.987 1.00 0.00 C ATOM 299 SG CYS A 21 -4.449 -4.746 -0.707 1.00 0.00 S ATOM 0 H CYS A 21 -7.419 -5.926 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.203 -3.677 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.643 -4.646 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.002 -3.041 -1.416 1.00 0.00 H new ATOM 304 N ASP A 22 -9.007 -3.234 -0.491 1.00 0.00 N ATOM 305 CA ASP A 22 -10.140 -2.273 -0.596 1.00 0.00 C ATOM 306 C ASP A 22 -10.534 -1.788 0.800 1.00 0.00 C ATOM 307 O ASP A 22 -10.908 -0.648 0.993 1.00 0.00 O ATOM 308 CB ASP A 22 -11.281 -3.068 -1.232 1.00 0.00 C ATOM 309 CG ASP A 22 -12.502 -2.161 -1.398 1.00 0.00 C ATOM 310 OD1 ASP A 22 -13.124 -1.849 -0.395 1.00 0.00 O ATOM 311 OD2 ASP A 22 -12.793 -1.793 -2.524 1.00 0.00 O ATOM 0 H ASP A 22 -9.109 -4.090 -1.037 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.887 -1.392 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.970 -3.459 -2.201 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.533 -3.925 -0.608 1.00 0.00 H new ATOM 316 N ASN A 23 -10.443 -2.648 1.780 1.00 0.00 N ATOM 317 CA ASN A 23 -10.802 -2.238 3.166 1.00 0.00 C ATOM 318 C ASN A 23 -9.661 -1.422 3.776 1.00 0.00 C ATOM 319 O ASN A 23 -9.818 -0.260 4.092 1.00 0.00 O ATOM 320 CB ASN A 23 -10.997 -3.546 3.934 1.00 0.00 C ATOM 321 CG ASN A 23 -11.766 -3.268 5.227 1.00 0.00 C ATOM 322 OD1 ASN A 23 -12.075 -2.133 5.531 1.00 0.00 O ATOM 323 ND2 ASN A 23 -12.090 -4.263 6.007 1.00 0.00 N ATOM 0 H ASN A 23 -10.136 -3.615 1.679 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.697 -1.616 3.197 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.543 -4.263 3.320 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.030 -3.994 4.163 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.602 -4.088 6.871 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.831 -5.216 5.752 1.00 0.00 H new ATOM 330 N GLN A 24 -8.511 -2.019 3.936 1.00 0.00 N ATOM 331 CA GLN A 24 -7.363 -1.267 4.517 1.00 0.00 C ATOM 332 C GLN A 24 -7.244 0.093 3.827 1.00 0.00 C ATOM 333 O GLN A 24 -7.304 1.129 4.460 1.00 0.00 O ATOM 334 CB GLN A 24 -6.132 -2.127 4.229 1.00 0.00 C ATOM 335 CG GLN A 24 -5.008 -1.752 5.197 1.00 0.00 C ATOM 336 CD GLN A 24 -5.410 -2.133 6.623 1.00 0.00 C ATOM 337 OE1 GLN A 24 -5.714 -1.276 7.430 1.00 0.00 O ATOM 338 NE2 GLN A 24 -5.423 -3.390 6.972 1.00 0.00 N ATOM 0 H GLN A 24 -8.318 -2.990 3.691 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.480 -1.082 5.585 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.380 -3.183 4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.804 -1.979 3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.088 -2.266 4.918 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.806 -0.682 5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.168 -4.110 6.296 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.688 -3.653 7.921 1.00 0.00 H new ATOM 347 N CYS A 25 -7.089 0.097 2.531 1.00 0.00 N ATOM 348 CA CYS A 25 -6.980 1.390 1.800 1.00 0.00 C ATOM 349 C CYS A 25 -8.155 2.292 2.179 1.00 0.00 C ATOM 350 O CYS A 25 -7.976 3.409 2.621 1.00 0.00 O ATOM 351 CB CYS A 25 -7.046 1.019 0.319 1.00 0.00 C ATOM 352 SG CYS A 25 -5.606 0.012 -0.117 1.00 0.00 S ATOM 0 H CYS A 25 -7.033 -0.738 1.948 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.064 1.930 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.964 0.469 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.070 1.921 -0.292 1.00 0.00 H new ATOM 357 N LYS A 26 -9.358 1.810 2.021 1.00 0.00 N ATOM 358 CA LYS A 26 -10.542 2.634 2.386 1.00 0.00 C ATOM 359 C LYS A 26 -10.304 3.295 3.745 1.00 0.00 C ATOM 360 O LYS A 26 -10.288 4.505 3.865 1.00 0.00 O ATOM 361 CB LYS A 26 -11.702 1.642 2.465 1.00 0.00 C ATOM 362 CG LYS A 26 -12.980 2.381 2.864 1.00 0.00 C ATOM 363 CD LYS A 26 -14.042 1.369 3.297 1.00 0.00 C ATOM 364 CE LYS A 26 -15.249 1.466 2.361 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.856 0.106 2.376 1.00 0.00 N ATOM 0 H LYS A 26 -9.570 0.882 1.655 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.741 3.430 1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.840 1.150 1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.478 0.862 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.772 3.076 3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.347 2.973 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.630 0.360 3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -14.348 1.564 4.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.958 2.219 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.946 1.752 1.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.691 0.092 1.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.161 -0.588 2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.141 -0.136 3.346 1.00 0.00 H new ATOM 379 N MET A 27 -10.105 2.508 4.768 1.00 0.00 N ATOM 380 CA MET A 27 -9.853 3.091 6.116 1.00 0.00 C ATOM 381 C MET A 27 -8.773 4.169 6.018 1.00 0.00 C ATOM 382 O MET A 27 -8.721 5.087 6.813 1.00 0.00 O ATOM 383 CB MET A 27 -9.364 1.920 6.970 1.00 0.00 C ATOM 384 CG MET A 27 -10.557 1.069 7.408 1.00 0.00 C ATOM 385 SD MET A 27 -10.228 -0.671 7.029 1.00 0.00 S ATOM 386 CE MET A 27 -8.949 -0.942 8.281 1.00 0.00 C ATOM 0 H MET A 27 -10.106 1.489 4.728 1.00 0.00 H new ATOM 0 HA MET A 27 -10.741 3.559 6.541 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.660 1.312 6.402 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.830 2.293 7.844 1.00 0.00 H new ATOM 0 HG2 MET A 27 -10.733 1.193 8.477 1.00 0.00 H new ATOM 0 HG3 MET A 27 -11.461 1.399 6.896 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.711 -2.004 8.334 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.053 -0.382 8.013 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.312 -0.603 9.251 1.00 0.00 H new ATOM 396 N LYS A 28 -7.910 4.064 5.044 1.00 0.00 N ATOM 397 CA LYS A 28 -6.832 5.080 4.886 1.00 0.00 C ATOM 398 C LYS A 28 -7.286 6.182 3.925 1.00 0.00 C ATOM 399 O LYS A 28 -6.543 6.621 3.070 1.00 0.00 O ATOM 400 CB LYS A 28 -5.645 4.313 4.302 1.00 0.00 C ATOM 401 CG LYS A 28 -5.207 3.226 5.285 1.00 0.00 C ATOM 402 CD LYS A 28 -3.976 2.504 4.732 1.00 0.00 C ATOM 403 CE LYS A 28 -2.948 2.321 5.850 1.00 0.00 C ATOM 404 NZ LYS A 28 -2.398 3.683 6.095 1.00 0.00 N ATOM 0 H LYS A 28 -7.906 3.317 4.350 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.577 5.564 5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.922 3.865 3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.818 4.996 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.977 3.668 6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.018 2.515 5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.262 1.535 4.324 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.541 3.078 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.411 1.915 6.749 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.163 1.626 5.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.386 3.613 6.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.520 4.265 5.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.903 4.124 6.890 1.00 0.00 H new ATOM 418 N LYS A 29 -8.503 6.631 4.062 1.00 0.00 N ATOM 419 CA LYS A 29 -9.012 7.706 3.162 1.00 0.00 C ATOM 420 C LYS A 29 -8.580 7.448 1.714 1.00 0.00 C ATOM 421 O LYS A 29 -8.389 8.368 0.944 1.00 0.00 O ATOM 422 CB LYS A 29 -8.381 8.995 3.691 1.00 0.00 C ATOM 423 CG LYS A 29 -9.120 10.203 3.111 1.00 0.00 C ATOM 424 CD LYS A 29 -8.216 11.437 3.177 1.00 0.00 C ATOM 425 CE LYS A 29 -8.950 12.572 3.898 1.00 0.00 C ATOM 426 NZ LYS A 29 -7.895 13.571 4.238 1.00 0.00 N ATOM 0 H LYS A 29 -9.169 6.300 4.760 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.101 7.755 3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.429 9.015 4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.327 9.035 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.408 10.005 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.039 10.382 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.292 11.196 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.938 11.751 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.717 13.012 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.451 12.209 4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.327 14.377 4.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.182 13.128 4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.440 13.906 3.365 1.00 0.00 H new ATOM 440 N ALA A 30 -8.432 6.207 1.332 1.00 0.00 N ATOM 441 CA ALA A 30 -8.020 5.909 -0.072 1.00 0.00 C ATOM 442 C ALA A 30 -9.259 5.773 -0.963 1.00 0.00 C ATOM 443 O ALA A 30 -10.359 5.573 -0.487 1.00 0.00 O ATOM 444 CB ALA A 30 -7.262 4.582 0.000 1.00 0.00 C ATOM 0 H ALA A 30 -8.577 5.391 1.927 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.403 6.701 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.928 4.299 -0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.397 4.692 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.920 3.808 0.395 1.00 0.00 H new ATOM 450 N SER A 31 -9.090 5.881 -2.252 1.00 0.00 N ATOM 451 CA SER A 31 -10.260 5.761 -3.170 1.00 0.00 C ATOM 452 C SER A 31 -10.160 4.473 -3.990 1.00 0.00 C ATOM 453 O SER A 31 -11.140 3.791 -4.214 1.00 0.00 O ATOM 454 CB SER A 31 -10.175 6.984 -4.081 1.00 0.00 C ATOM 455 OG SER A 31 -9.494 6.630 -5.277 1.00 0.00 O ATOM 0 H SER A 31 -8.194 6.047 -2.710 1.00 0.00 H new ATOM 0 HA SER A 31 -11.206 5.720 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.175 7.350 -4.313 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.649 7.793 -3.575 1.00 0.00 H new ATOM 0 HG SER A 31 -8.535 6.546 -5.095 1.00 0.00 H new ATOM 461 N GLY A 32 -8.982 4.135 -4.435 1.00 0.00 N ATOM 462 CA GLY A 32 -8.817 2.890 -5.237 1.00 0.00 C ATOM 463 C GLY A 32 -7.954 1.900 -4.457 1.00 0.00 C ATOM 464 O GLY A 32 -6.747 1.871 -4.592 1.00 0.00 O ATOM 0 H GLY A 32 -8.126 4.667 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.791 2.450 -5.453 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.352 3.120 -6.196 1.00 0.00 H new ATOM 468 N GLY A 33 -8.562 1.092 -3.634 1.00 0.00 N ATOM 469 CA GLY A 33 -7.774 0.110 -2.840 1.00 0.00 C ATOM 470 C GLY A 33 -7.781 -1.249 -3.542 1.00 0.00 C ATOM 471 O GLY A 33 -8.819 -1.836 -3.774 1.00 0.00 O ATOM 0 H GLY A 33 -9.570 1.069 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.750 0.463 -2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.196 0.015 -1.840 1.00 0.00 H new ATOM 475 N HIS A 34 -6.625 -1.757 -3.875 1.00 0.00 N ATOM 476 CA HIS A 34 -6.556 -3.083 -4.551 1.00 0.00 C ATOM 477 C HIS A 34 -5.171 -3.702 -4.335 1.00 0.00 C ATOM 478 O HIS A 34 -4.272 -3.066 -3.822 1.00 0.00 O ATOM 479 CB HIS A 34 -6.821 -2.797 -6.035 1.00 0.00 C ATOM 480 CG HIS A 34 -5.564 -2.317 -6.713 1.00 0.00 C ATOM 481 ND1 HIS A 34 -4.572 -1.626 -6.035 1.00 0.00 N ATOM 482 CD2 HIS A 34 -5.127 -2.422 -8.010 1.00 0.00 C ATOM 483 CE1 HIS A 34 -3.598 -1.343 -6.920 1.00 0.00 C ATOM 484 NE2 HIS A 34 -3.886 -1.806 -8.139 1.00 0.00 N ATOM 0 H HIS A 34 -5.724 -1.309 -3.707 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.281 -3.795 -4.157 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.184 -3.700 -6.526 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.604 -2.045 -6.132 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -5.665 -2.909 -8.810 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.693 -0.807 -6.674 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -3.319 -1.725 -8.983 1.00 0.00 H new ATOM 492 N CYS A 35 -4.993 -4.939 -4.711 1.00 0.00 N ATOM 493 CA CYS A 35 -3.666 -5.590 -4.510 1.00 0.00 C ATOM 494 C CYS A 35 -2.880 -5.633 -5.823 1.00 0.00 C ATOM 495 O CYS A 35 -3.430 -5.860 -6.882 1.00 0.00 O ATOM 496 CB CYS A 35 -3.989 -7.006 -4.030 1.00 0.00 C ATOM 497 SG CYS A 35 -2.490 -8.020 -4.075 1.00 0.00 S ATOM 0 H CYS A 35 -5.705 -5.525 -5.147 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.048 -5.046 -3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.389 -6.975 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.759 -7.448 -4.663 1.00 0.00 H new ATOM 502 N TYR A 36 -1.594 -5.422 -5.756 1.00 0.00 N ATOM 503 CA TYR A 36 -0.766 -5.455 -6.995 1.00 0.00 C ATOM 504 C TYR A 36 0.696 -5.732 -6.640 1.00 0.00 C ATOM 505 O TYR A 36 1.157 -5.400 -5.566 1.00 0.00 O ATOM 506 CB TYR A 36 -0.917 -4.067 -7.617 1.00 0.00 C ATOM 507 CG TYR A 36 -1.264 -4.212 -9.079 1.00 0.00 C ATOM 508 CD1 TYR A 36 -0.250 -4.417 -10.022 1.00 0.00 C ATOM 509 CD2 TYR A 36 -2.600 -4.147 -9.490 1.00 0.00 C ATOM 510 CE1 TYR A 36 -0.572 -4.555 -11.377 1.00 0.00 C ATOM 511 CE2 TYR A 36 -2.922 -4.287 -10.845 1.00 0.00 C ATOM 512 CZ TYR A 36 -1.908 -4.491 -11.788 1.00 0.00 C ATOM 513 OH TYR A 36 -2.226 -4.631 -13.124 1.00 0.00 O ATOM 0 H TYR A 36 -1.080 -5.228 -4.896 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.082 -6.240 -7.682 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.696 -3.507 -7.100 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.009 -3.503 -7.505 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.781 -4.469 -9.704 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.382 -3.989 -8.762 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.210 -4.711 -12.105 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.953 -4.238 -11.163 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.197 -4.563 -13.238 1.00 0.00 H new ATOM 523 N ALA A 37 1.429 -6.339 -7.532 1.00 0.00 N ATOM 524 CA ALA A 37 2.860 -6.639 -7.239 1.00 0.00 C ATOM 525 C ALA A 37 2.988 -7.333 -5.879 1.00 0.00 C ATOM 526 O ALA A 37 3.942 -7.131 -5.155 1.00 0.00 O ATOM 527 CB ALA A 37 3.555 -5.278 -7.213 1.00 0.00 C ATOM 0 H ALA A 37 1.100 -6.640 -8.450 1.00 0.00 H new ATOM 0 HA ALA A 37 3.301 -7.307 -7.979 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.616 -5.415 -7.002 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.437 -4.791 -8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.108 -4.656 -6.437 1.00 0.00 H new ATOM 533 N MET A 38 2.033 -8.152 -5.528 1.00 0.00 N ATOM 534 CA MET A 38 2.101 -8.860 -4.216 1.00 0.00 C ATOM 535 C MET A 38 2.101 -7.851 -3.064 1.00 0.00 C ATOM 536 O MET A 38 2.378 -8.191 -1.931 1.00 0.00 O ATOM 537 CB MET A 38 3.421 -9.630 -4.249 1.00 0.00 C ATOM 538 CG MET A 38 3.138 -11.121 -4.434 1.00 0.00 C ATOM 539 SD MET A 38 3.162 -11.523 -6.198 1.00 0.00 S ATOM 540 CE MET A 38 2.894 -13.304 -6.025 1.00 0.00 C ATOM 0 H MET A 38 1.209 -8.361 -6.092 1.00 0.00 H new ATOM 0 HA MET A 38 1.246 -9.518 -4.061 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.047 -9.264 -5.063 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.973 -9.466 -3.324 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.885 -11.713 -3.905 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.168 -11.374 -4.005 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.873 -13.766 -7.012 1.00 0.00 H new ATOM 0 HE2 MET A 38 3.703 -13.738 -5.438 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.944 -13.482 -5.521 1.00 0.00 H new ATOM 550 N SER A 39 1.798 -6.613 -3.344 1.00 0.00 N ATOM 551 CA SER A 39 1.788 -5.586 -2.261 1.00 0.00 C ATOM 552 C SER A 39 0.473 -4.802 -2.279 1.00 0.00 C ATOM 553 O SER A 39 -0.003 -4.395 -3.319 1.00 0.00 O ATOM 554 CB SER A 39 2.964 -4.666 -2.581 1.00 0.00 C ATOM 555 OG SER A 39 4.177 -5.312 -2.220 1.00 0.00 O ATOM 0 H SER A 39 1.557 -6.268 -4.273 1.00 0.00 H new ATOM 0 HA SER A 39 1.874 -6.032 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.971 -4.422 -3.643 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.864 -3.726 -2.038 1.00 0.00 H new ATOM 0 HG SER A 39 4.867 -5.107 -2.885 1.00 0.00 H new ATOM 561 N CYS A 40 -0.114 -4.586 -1.134 1.00 0.00 N ATOM 562 CA CYS A 40 -1.396 -3.828 -1.083 1.00 0.00 C ATOM 563 C CYS A 40 -1.187 -2.401 -1.599 1.00 0.00 C ATOM 564 O CYS A 40 -0.187 -1.770 -1.319 1.00 0.00 O ATOM 565 CB CYS A 40 -1.791 -3.813 0.394 1.00 0.00 C ATOM 566 SG CYS A 40 -3.555 -3.436 0.543 1.00 0.00 S ATOM 0 H CYS A 40 0.239 -4.902 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.168 -4.281 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.575 -4.780 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.203 -3.069 0.931 1.00 0.00 H new ATOM 571 N TYR A 41 -2.121 -1.891 -2.352 1.00 0.00 N ATOM 572 CA TYR A 41 -1.975 -0.508 -2.888 1.00 0.00 C ATOM 573 C TYR A 41 -3.279 0.272 -2.704 1.00 0.00 C ATOM 574 O TYR A 41 -4.355 -0.292 -2.687 1.00 0.00 O ATOM 575 CB TYR A 41 -1.669 -0.693 -4.374 1.00 0.00 C ATOM 576 CG TYR A 41 -1.449 0.655 -5.015 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.180 1.244 -4.991 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.516 1.315 -5.634 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.022 2.495 -5.586 1.00 0.00 C ATOM 580 CE2 TYR A 41 -2.315 2.566 -6.229 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.045 3.156 -6.205 1.00 0.00 C ATOM 582 OH TYR A 41 -0.847 4.390 -6.791 1.00 0.00 O ATOM 0 H TYR A 41 -2.980 -2.372 -2.620 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.194 0.054 -2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.783 -1.316 -4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.494 -1.210 -4.864 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.643 0.734 -4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.495 0.859 -5.653 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.001 2.950 -5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.139 3.076 -6.706 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.212 4.383 -7.700 1.00 0.00 H new ATOM 592 N CYS A 42 -3.192 1.567 -2.570 1.00 0.00 N ATOM 593 CA CYS A 42 -4.429 2.382 -2.392 1.00 0.00 C ATOM 594 C CYS A 42 -4.330 3.664 -3.224 1.00 0.00 C ATOM 595 O CYS A 42 -3.293 4.296 -3.286 1.00 0.00 O ATOM 596 CB CYS A 42 -4.493 2.721 -0.898 1.00 0.00 C ATOM 597 SG CYS A 42 -4.040 1.270 0.091 1.00 0.00 S ATOM 0 H CYS A 42 -2.320 2.096 -2.576 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.320 1.846 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.818 3.547 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.498 3.051 -0.635 1.00 0.00 H new ATOM 602 N GLU A 43 -5.399 4.051 -3.863 1.00 0.00 N ATOM 603 CA GLU A 43 -5.367 5.292 -4.688 1.00 0.00 C ATOM 604 C GLU A 43 -6.159 6.403 -3.996 1.00 0.00 C ATOM 605 O GLU A 43 -7.366 6.479 -4.110 1.00 0.00 O ATOM 606 CB GLU A 43 -6.032 4.906 -6.010 1.00 0.00 C ATOM 607 CG GLU A 43 -5.444 5.747 -7.145 1.00 0.00 C ATOM 608 CD GLU A 43 -5.674 5.036 -8.480 1.00 0.00 C ATOM 609 OE1 GLU A 43 -5.665 3.816 -8.489 1.00 0.00 O ATOM 610 OE2 GLU A 43 -5.855 5.724 -9.471 1.00 0.00 O ATOM 0 H GLU A 43 -6.294 3.562 -3.850 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.354 5.665 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.877 3.846 -6.211 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.109 5.064 -5.947 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.910 6.732 -7.161 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.377 5.901 -6.982 1.00 0.00 H new ATOM 617 N GLY A 44 -5.493 7.268 -3.282 1.00 0.00 N ATOM 618 CA GLY A 44 -6.221 8.370 -2.592 1.00 0.00 C ATOM 619 C GLY A 44 -5.734 8.500 -1.146 1.00 0.00 C ATOM 620 O GLY A 44 -6.226 9.317 -0.393 1.00 0.00 O ATOM 0 H GLY A 44 -4.482 7.260 -3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.063 9.309 -3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.293 8.173 -2.606 1.00 0.00 H new ATOM 624 N LEU A 45 -4.772 7.709 -0.749 1.00 0.00 N ATOM 625 CA LEU A 45 -4.261 7.802 0.651 1.00 0.00 C ATOM 626 C LEU A 45 -4.119 9.271 1.058 1.00 0.00 C ATOM 627 O LEU A 45 -4.084 10.147 0.217 1.00 0.00 O ATOM 628 CB LEU A 45 -2.890 7.124 0.621 1.00 0.00 C ATOM 629 CG LEU A 45 -3.061 5.616 0.425 1.00 0.00 C ATOM 630 CD1 LEU A 45 -1.698 4.985 0.135 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.648 5.000 1.698 1.00 0.00 C ATOM 0 H LEU A 45 -4.319 7.005 -1.331 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.932 7.331 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.287 7.539 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.356 7.321 1.551 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.734 5.430 -0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.817 3.911 -0.005 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.279 5.425 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.026 5.169 0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.770 3.926 1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.974 5.184 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.618 5.452 1.907 1.00 0.00 H new ATOM 643 N PRO A 46 -4.037 9.491 2.341 1.00 0.00 N ATOM 644 CA PRO A 46 -3.892 10.869 2.863 1.00 0.00 C ATOM 645 C PRO A 46 -2.480 11.386 2.583 1.00 0.00 C ATOM 646 O PRO A 46 -1.501 10.712 2.831 1.00 0.00 O ATOM 647 CB PRO A 46 -4.138 10.713 4.361 1.00 0.00 C ATOM 648 CG PRO A 46 -3.799 9.288 4.665 1.00 0.00 C ATOM 649 CD PRO A 46 -4.068 8.491 3.413 1.00 0.00 C ATOM 0 HA PRO A 46 -4.575 11.584 2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.515 11.398 4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.174 10.935 4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.755 9.196 4.963 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.401 8.917 5.494 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.313 7.720 3.261 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.033 7.987 3.461 1.00 0.00 H new ATOM 657 N GLU A 47 -2.367 12.576 2.062 1.00 0.00 N ATOM 658 CA GLU A 47 -1.020 13.133 1.758 1.00 0.00 C ATOM 659 C GLU A 47 -0.068 12.919 2.939 1.00 0.00 C ATOM 660 O GLU A 47 1.137 12.922 2.783 1.00 0.00 O ATOM 661 CB GLU A 47 -1.261 14.624 1.523 1.00 0.00 C ATOM 662 CG GLU A 47 0.078 15.330 1.312 1.00 0.00 C ATOM 663 CD GLU A 47 0.053 16.087 -0.018 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.898 16.818 -0.243 1.00 0.00 O ATOM 665 OE2 GLU A 47 0.985 15.923 -0.787 1.00 0.00 O ATOM 0 H GLU A 47 -3.151 13.187 1.833 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.558 12.649 0.897 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.901 14.767 0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.782 15.058 2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.270 16.022 2.132 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.889 14.602 1.313 1.00 0.00 H new ATOM 672 N ASN A 48 -0.595 12.739 4.121 1.00 0.00 N ATOM 673 CA ASN A 48 0.288 12.531 5.305 1.00 0.00 C ATOM 674 C ASN A 48 0.479 11.036 5.581 1.00 0.00 C ATOM 675 O ASN A 48 0.948 10.648 6.632 1.00 0.00 O ATOM 676 CB ASN A 48 -0.447 13.201 6.467 1.00 0.00 C ATOM 677 CG ASN A 48 -1.747 12.446 6.749 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.723 11.285 7.105 1.00 0.00 O ATOM 679 ND2 ASN A 48 -2.889 13.062 6.606 1.00 0.00 N ATOM 0 H ASN A 48 -1.596 12.727 4.317 1.00 0.00 H new ATOM 0 HA ASN A 48 1.283 12.949 5.152 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.184 13.206 7.356 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.663 14.241 6.224 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.762 12.568 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.909 14.037 6.307 1.00 0.00 H new ATOM 686 N ALA A 49 0.127 10.192 4.648 1.00 0.00 N ATOM 687 CA ALA A 49 0.299 8.728 4.872 1.00 0.00 C ATOM 688 C ALA A 49 1.748 8.325 4.597 1.00 0.00 C ATOM 689 O ALA A 49 2.472 9.010 3.901 1.00 0.00 O ATOM 690 CB ALA A 49 -0.643 8.055 3.876 1.00 0.00 C ATOM 0 H ALA A 49 -0.270 10.452 3.745 1.00 0.00 H new ATOM 0 HA ALA A 49 0.074 8.438 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.571 6.973 3.982 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.667 8.372 4.073 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.364 8.340 2.862 1.00 0.00 H new ATOM 696 N LYS A 50 2.177 7.219 5.137 1.00 0.00 N ATOM 697 CA LYS A 50 3.581 6.776 4.904 1.00 0.00 C ATOM 698 C LYS A 50 3.609 5.621 3.900 1.00 0.00 C ATOM 699 O LYS A 50 3.400 4.476 4.248 1.00 0.00 O ATOM 700 CB LYS A 50 4.086 6.315 6.272 1.00 0.00 C ATOM 701 CG LYS A 50 5.611 6.193 6.237 1.00 0.00 C ATOM 702 CD LYS A 50 6.159 6.181 7.665 1.00 0.00 C ATOM 703 CE LYS A 50 7.687 6.108 7.623 1.00 0.00 C ATOM 704 NZ LYS A 50 8.115 7.396 7.011 1.00 0.00 N ATOM 0 H LYS A 50 1.618 6.603 5.728 1.00 0.00 H new ATOM 0 HA LYS A 50 4.202 7.570 4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.785 7.026 7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.639 5.355 6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.901 5.279 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.040 7.026 5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.841 7.079 8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.758 5.328 8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.104 5.988 8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.026 5.258 7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.056 7.655 7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.154 7.293 5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.433 8.141 7.259 1.00 0.00 H new ATOM 718 N VAL A 51 3.867 5.914 2.654 1.00 0.00 N ATOM 719 CA VAL A 51 3.909 4.834 1.627 1.00 0.00 C ATOM 720 C VAL A 51 5.266 4.828 0.918 1.00 0.00 C ATOM 721 O VAL A 51 6.050 5.747 1.046 1.00 0.00 O ATOM 722 CB VAL A 51 2.796 5.181 0.641 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.438 5.027 1.329 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.964 6.627 0.173 1.00 0.00 C ATOM 0 H VAL A 51 4.050 6.854 2.303 1.00 0.00 H new ATOM 0 HA VAL A 51 3.774 3.845 2.065 1.00 0.00 H new ATOM 0 HB VAL A 51 2.849 4.510 -0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.643 5.275 0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.316 3.998 1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.386 5.699 2.186 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.170 6.876 -0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.910 7.296 1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.931 6.741 -0.316 1.00 0.00 H new ATOM 734 N SER A 52 5.546 3.797 0.169 1.00 0.00 N ATOM 735 CA SER A 52 6.850 3.729 -0.551 1.00 0.00 C ATOM 736 C SER A 52 6.721 4.356 -1.942 1.00 0.00 C ATOM 737 O SER A 52 5.789 4.084 -2.671 1.00 0.00 O ATOM 738 CB SER A 52 7.161 2.237 -0.664 1.00 0.00 C ATOM 739 OG SER A 52 8.299 2.056 -1.496 1.00 0.00 O ATOM 0 H SER A 52 4.928 2.998 0.024 1.00 0.00 H new ATOM 0 HA SER A 52 7.638 4.273 -0.030 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.348 1.817 0.324 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.305 1.706 -1.079 1.00 0.00 H new ATOM 0 HG SER A 52 8.502 1.100 -1.569 1.00 0.00 H new