USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 44 CYS SG : rot -159:sc= 0.265 USER MOD Set 1.2: A 49 CYS SG : rot -148:sc= -0.225! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.55 X(o=-1.5,f=-1.2) USER MOD Set 2.1: A 42 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 56 ASN : amide:sc= -0.905 K(o=-0.9,f=-2.5!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.44 K(o=-2.4,f=-3.8!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.48) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0579) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.125 -7.274 -6.571 1.00 0.00 N ATOM 54 CA TYR A 42 -10.890 -5.936 -5.967 1.00 0.00 C ATOM 55 C TYR A 42 -9.439 -5.545 -6.070 1.00 0.00 C ATOM 56 O TYR A 42 -8.705 -5.573 -5.111 1.00 0.00 O ATOM 57 CB TYR A 42 -11.292 -5.955 -4.469 1.00 0.00 C ATOM 58 CG TYR A 42 -12.834 -5.995 -4.288 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.686 -5.132 -4.987 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.385 -6.825 -3.338 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.028 -5.107 -4.722 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.737 -6.793 -3.078 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.569 -5.938 -3.769 1.00 0.00 C ATOM 64 OH TYR A 42 -16.924 -5.917 -3.509 1.00 0.00 O ATOM 0 HA TYR A 42 -11.496 -5.212 -6.512 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.846 -6.823 -3.984 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.890 -5.071 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.279 -4.478 -5.744 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.751 -7.508 -2.792 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.668 -4.429 -5.266 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.151 -7.446 -2.323 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.171 -6.715 -2.996 1.00 0.00 H new ATOM 74 N SER A 43 -9.058 -5.196 -7.245 1.00 0.00 N ATOM 75 CA SER A 43 -7.648 -4.781 -7.491 1.00 0.00 C ATOM 76 C SER A 43 -7.544 -3.260 -7.642 1.00 0.00 C ATOM 77 O SER A 43 -7.408 -2.761 -8.742 1.00 0.00 O ATOM 78 CB SER A 43 -7.211 -5.423 -8.805 1.00 0.00 C ATOM 79 OG SER A 43 -5.803 -5.251 -8.830 1.00 0.00 O ATOM 0 H SER A 43 -9.662 -5.176 -8.067 1.00 0.00 H new ATOM 0 HA SER A 43 -7.024 -5.091 -6.653 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.483 -6.478 -8.842 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.686 -4.941 -9.660 1.00 0.00 H new ATOM 0 HG SER A 43 -5.440 -5.643 -9.652 1.00 0.00 H new ATOM 85 N CYS A 44 -7.605 -2.535 -6.540 1.00 0.00 N ATOM 86 CA CYS A 44 -7.506 -1.062 -6.661 1.00 0.00 C ATOM 87 C CYS A 44 -6.306 -0.676 -7.508 1.00 0.00 C ATOM 88 O CYS A 44 -5.351 -1.420 -7.612 1.00 0.00 O ATOM 89 CB CYS A 44 -7.329 -0.452 -5.265 1.00 0.00 C ATOM 90 SG CYS A 44 -7.182 1.346 -5.184 1.00 0.00 S ATOM 0 H CYS A 44 -7.716 -2.899 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.416 -0.690 -7.132 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.178 -0.753 -4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.438 -0.888 -4.813 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.603 1.684 -4.070 1.00 0.00 H new ATOM 95 N ASP A 45 -6.372 0.482 -8.099 1.00 0.00 N ATOM 96 CA ASP A 45 -5.242 0.934 -8.945 1.00 0.00 C ATOM 97 C ASP A 45 -5.291 2.439 -9.143 1.00 0.00 C ATOM 98 O ASP A 45 -5.092 2.933 -10.234 1.00 0.00 O ATOM 99 CB ASP A 45 -5.357 0.249 -10.314 1.00 0.00 C ATOM 100 CG ASP A 45 -4.038 0.409 -11.069 1.00 0.00 C ATOM 101 OD1 ASP A 45 -3.176 -0.421 -10.835 1.00 0.00 O ATOM 102 OD2 ASP A 45 -3.966 1.354 -11.838 1.00 0.00 O ATOM 0 H ASP A 45 -7.156 1.131 -8.032 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.302 0.675 -8.457 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.591 -0.808 -10.187 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.173 0.689 -10.887 1.00 0.00 H new ATOM 107 N HIS A 46 -5.558 3.142 -8.080 1.00 0.00 N ATOM 108 CA HIS A 46 -5.626 4.614 -8.182 1.00 0.00 C ATOM 109 C HIS A 46 -4.233 5.172 -8.583 1.00 0.00 C ATOM 110 O HIS A 46 -3.224 4.544 -8.331 1.00 0.00 O ATOM 111 CB HIS A 46 -6.082 5.151 -6.774 1.00 0.00 C ATOM 112 CG HIS A 46 -5.231 6.345 -6.299 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.608 7.535 -6.292 1.00 0.00 N ATOM 114 CD2 HIS A 46 -3.950 6.362 -5.783 1.00 0.00 C ATOM 115 CE1 HIS A 46 -4.714 8.303 -5.830 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.611 7.644 -5.475 1.00 0.00 N ATOM 0 H HIS A 46 -5.731 2.758 -7.151 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.334 4.935 -8.946 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.129 5.451 -6.824 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.015 4.346 -6.042 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.318 5.497 -5.646 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.832 9.372 -5.734 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -2.743 8.005 -5.078 1.00 0.00 H new ATOM 124 N PRO A 47 -4.209 6.352 -9.203 1.00 0.00 N ATOM 125 CA PRO A 47 -2.946 6.957 -9.620 1.00 0.00 C ATOM 126 C PRO A 47 -1.922 6.971 -8.477 1.00 0.00 C ATOM 127 O PRO A 47 -1.941 7.844 -7.633 1.00 0.00 O ATOM 128 CB PRO A 47 -3.322 8.416 -10.046 1.00 0.00 C ATOM 129 CG PRO A 47 -4.884 8.534 -9.947 1.00 0.00 C ATOM 130 CD PRO A 47 -5.417 7.148 -9.502 1.00 0.00 C ATOM 0 HA PRO A 47 -2.479 6.395 -10.429 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.838 9.145 -9.396 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.983 8.621 -11.062 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.168 9.304 -9.230 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.311 8.821 -10.908 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.059 7.235 -8.626 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.012 6.683 -10.288 1.00 0.00 H new ATOM 138 N GLY A 48 -1.043 5.993 -8.481 1.00 0.00 N ATOM 139 CA GLY A 48 0.003 5.918 -7.405 1.00 0.00 C ATOM 140 C GLY A 48 -0.335 4.825 -6.385 1.00 0.00 C ATOM 141 O GLY A 48 -0.215 5.030 -5.194 1.00 0.00 O ATOM 0 H GLY A 48 -1.004 5.248 -9.177 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.976 5.714 -7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.080 6.881 -6.900 1.00 0.00 H new ATOM 145 N CYS A 49 -0.754 3.681 -6.869 1.00 0.00 N ATOM 146 CA CYS A 49 -1.098 2.577 -5.931 1.00 0.00 C ATOM 147 C CYS A 49 -1.064 1.226 -6.624 1.00 0.00 C ATOM 148 O CYS A 49 -1.085 1.140 -7.835 1.00 0.00 O ATOM 149 CB CYS A 49 -2.516 2.809 -5.401 1.00 0.00 C ATOM 150 SG CYS A 49 -3.391 1.369 -4.734 1.00 0.00 S ATOM 0 H CYS A 49 -0.870 3.469 -7.860 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.365 2.573 -5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.466 3.567 -4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.116 3.225 -6.210 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.666 1.495 -4.955 1.00 0.00 H new ATOM 155 N ASP A 50 -1.012 0.193 -5.830 1.00 0.00 N ATOM 156 CA ASP A 50 -0.976 -1.178 -6.398 1.00 0.00 C ATOM 157 C ASP A 50 -1.447 -2.191 -5.362 1.00 0.00 C ATOM 158 O ASP A 50 -1.180 -3.370 -5.472 1.00 0.00 O ATOM 159 CB ASP A 50 0.474 -1.505 -6.788 1.00 0.00 C ATOM 160 CG ASP A 50 0.844 -0.733 -8.057 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.242 -1.043 -9.073 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.706 0.121 -7.939 1.00 0.00 O ATOM 0 H ASP A 50 -0.993 0.242 -4.811 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.632 -1.227 -7.267 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.150 -1.238 -5.976 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.585 -2.576 -6.955 1.00 0.00 H new ATOM 167 N LYS A 51 -2.145 -1.706 -4.369 1.00 0.00 N ATOM 168 CA LYS A 51 -2.647 -2.616 -3.312 1.00 0.00 C ATOM 169 C LYS A 51 -3.819 -3.461 -3.832 1.00 0.00 C ATOM 170 O LYS A 51 -4.833 -2.932 -4.239 1.00 0.00 O ATOM 171 CB LYS A 51 -3.126 -1.745 -2.114 1.00 0.00 C ATOM 172 CG LYS A 51 -1.974 -1.570 -1.096 1.00 0.00 C ATOM 173 CD LYS A 51 -1.941 -2.781 -0.147 1.00 0.00 C ATOM 174 CE LYS A 51 -0.647 -2.753 0.668 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.550 -3.965 1.529 1.00 0.00 N ATOM 0 H LYS A 51 -2.386 -0.722 -4.249 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.850 -3.294 -3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.458 -0.770 -2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.982 -2.216 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.022 -1.478 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.114 -0.651 -0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.804 -2.759 0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.004 -3.707 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.211 -2.705 -0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.619 -1.856 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.334 -3.932 2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.360 -3.994 2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.556 -4.816 0.932 1.00 0.00 H new ATOM 189 N ALA A 52 -3.648 -4.761 -3.807 1.00 0.00 N ATOM 190 CA ALA A 52 -4.736 -5.663 -4.294 1.00 0.00 C ATOM 191 C ALA A 52 -5.638 -6.091 -3.142 1.00 0.00 C ATOM 192 O ALA A 52 -5.273 -5.978 -1.988 1.00 0.00 O ATOM 193 CB ALA A 52 -4.082 -6.913 -4.913 1.00 0.00 C ATOM 0 H ALA A 52 -2.808 -5.233 -3.473 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.343 -5.134 -5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.858 -7.587 -5.276 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.442 -6.615 -5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.483 -7.422 -4.158 1.00 0.00 H new ATOM 199 N PHE A 53 -6.806 -6.578 -3.475 1.00 0.00 N ATOM 200 CA PHE A 53 -7.750 -7.019 -2.406 1.00 0.00 C ATOM 201 C PHE A 53 -8.711 -8.086 -2.911 1.00 0.00 C ATOM 202 O PHE A 53 -8.955 -8.200 -4.095 1.00 0.00 O ATOM 203 CB PHE A 53 -8.574 -5.804 -1.970 1.00 0.00 C ATOM 204 CG PHE A 53 -7.676 -4.840 -1.190 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.193 -5.177 0.064 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.327 -3.616 -1.737 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.375 -4.303 0.753 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.514 -2.751 -1.048 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.037 -3.091 0.196 1.00 0.00 C ATOM 0 H PHE A 53 -7.144 -6.688 -4.431 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.171 -7.437 -1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.995 -5.303 -2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.412 -6.122 -1.350 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.457 -6.127 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.698 -3.340 -2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.000 -4.571 1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.248 -1.800 -1.485 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.398 -2.408 0.735 1.00 0.00 H new ATOM 219 N VAL A 54 -9.242 -8.851 -1.982 1.00 0.00 N ATOM 220 CA VAL A 54 -10.205 -9.937 -2.350 1.00 0.00 C ATOM 221 C VAL A 54 -11.576 -9.630 -1.763 1.00 0.00 C ATOM 222 O VAL A 54 -12.592 -10.001 -2.316 1.00 0.00 O ATOM 223 CB VAL A 54 -9.699 -11.260 -1.746 1.00 0.00 C ATOM 224 CG1 VAL A 54 -10.651 -12.391 -2.145 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.302 -11.565 -2.288 1.00 0.00 C ATOM 0 H VAL A 54 -9.048 -8.768 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.281 -10.009 -3.435 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.659 -11.175 -0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -10.298 -13.331 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -11.651 -12.175 -1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.683 -12.473 -3.231 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.943 -12.501 -1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.344 -11.654 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.622 -10.758 -2.016 1.00 0.00 H new ATOM 235 N ARG A 55 -11.575 -8.949 -0.638 1.00 0.00 N ATOM 236 CA ARG A 55 -12.866 -8.592 0.026 1.00 0.00 C ATOM 237 C ARG A 55 -13.244 -7.144 -0.270 1.00 0.00 C ATOM 238 O ARG A 55 -12.440 -6.379 -0.764 1.00 0.00 O ATOM 239 CB ARG A 55 -12.681 -8.751 1.541 1.00 0.00 C ATOM 240 CG ARG A 55 -12.088 -10.131 1.834 1.00 0.00 C ATOM 241 CD ARG A 55 -12.245 -10.438 3.325 1.00 0.00 C ATOM 242 NE ARG A 55 -13.679 -10.720 3.610 1.00 0.00 N ATOM 243 CZ ARG A 55 -14.013 -11.245 4.757 1.00 0.00 C ATOM 244 NH1 ARG A 55 -13.122 -11.300 5.709 1.00 0.00 N ATOM 245 NH2 ARG A 55 -15.227 -11.696 4.913 1.00 0.00 N ATOM 0 H ARG A 55 -10.736 -8.627 -0.155 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.656 -9.243 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.023 -7.971 1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.638 -8.638 2.050 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.593 -10.891 1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.035 -10.155 1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.630 -11.295 3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.901 -9.594 3.922 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.394 -10.505 2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.183 -10.936 5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.365 -11.707 6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.896 -11.635 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.507 -12.110 5.802 1.00 0.00 H new ATOM 259 N ASN A 56 -14.463 -6.792 0.046 1.00 0.00 N ATOM 260 CA ASN A 56 -14.917 -5.396 -0.212 1.00 0.00 C ATOM 261 C ASN A 56 -14.452 -4.437 0.880 1.00 0.00 C ATOM 262 O ASN A 56 -13.722 -3.505 0.609 1.00 0.00 O ATOM 263 CB ASN A 56 -16.457 -5.394 -0.253 1.00 0.00 C ATOM 264 CG ASN A 56 -16.942 -4.132 -0.969 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.193 -3.470 -1.660 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.186 -3.765 -0.831 1.00 0.00 N ATOM 0 H ASN A 56 -15.159 -7.407 0.469 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.489 -5.060 -1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.820 -6.282 -0.771 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.859 -5.429 0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.526 -2.926 -1.302 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.819 -4.317 -0.252 1.00 0.00 H new ATOM 273 N HIS A 57 -14.883 -4.687 2.095 1.00 0.00 N ATOM 274 CA HIS A 57 -14.479 -3.798 3.233 1.00 0.00 C ATOM 275 C HIS A 57 -13.044 -3.306 3.091 1.00 0.00 C ATOM 276 O HIS A 57 -12.759 -2.154 3.337 1.00 0.00 O ATOM 277 CB HIS A 57 -14.608 -4.599 4.545 1.00 0.00 C ATOM 278 CG HIS A 57 -15.850 -5.489 4.477 1.00 0.00 C ATOM 279 ND1 HIS A 57 -15.893 -6.681 4.847 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.121 -5.200 4.021 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.046 -7.180 4.678 1.00 0.00 C ATOM 282 NE2 HIS A 57 -17.905 -6.305 4.152 1.00 0.00 N ATOM 0 H HIS A 57 -15.494 -5.464 2.347 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.131 -2.924 3.235 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -13.718 -5.209 4.701 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.681 -3.919 5.394 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.442 -4.248 3.624 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -17.304 -8.198 4.931 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.888 -6.431 3.912 1.00 0.00 H new ATOM 290 N ASP A 58 -12.165 -4.182 2.704 1.00 0.00 N ATOM 291 CA ASP A 58 -10.760 -3.753 2.548 1.00 0.00 C ATOM 292 C ASP A 58 -10.664 -2.692 1.468 1.00 0.00 C ATOM 293 O ASP A 58 -10.107 -1.635 1.680 1.00 0.00 O ATOM 294 CB ASP A 58 -9.918 -4.971 2.144 1.00 0.00 C ATOM 295 CG ASP A 58 -9.946 -5.999 3.278 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.011 -6.558 3.474 1.00 0.00 O ATOM 297 OD2 ASP A 58 -8.901 -6.161 3.887 1.00 0.00 O ATOM 0 H ASP A 58 -12.357 -5.161 2.493 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.394 -3.338 3.487 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.310 -5.412 1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.892 -4.667 1.938 1.00 0.00 H new ATOM 302 N LEU A 59 -11.217 -2.992 0.322 1.00 0.00 N ATOM 303 CA LEU A 59 -11.171 -2.012 -0.789 1.00 0.00 C ATOM 304 C LEU A 59 -11.912 -0.740 -0.389 1.00 0.00 C ATOM 305 O LEU A 59 -11.617 0.333 -0.874 1.00 0.00 O ATOM 306 CB LEU A 59 -11.864 -2.650 -2.020 1.00 0.00 C ATOM 307 CG LEU A 59 -11.977 -1.621 -3.161 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.588 -1.021 -3.463 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.494 -2.303 -4.415 1.00 0.00 C ATOM 0 H LEU A 59 -11.694 -3.869 0.113 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.138 -1.756 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.296 -3.517 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.856 -3.007 -1.743 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.664 -0.831 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.673 -0.294 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.203 -0.528 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -9.905 -1.816 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.573 -1.573 -5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -11.805 -3.094 -4.709 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.476 -2.732 -4.217 1.00 0.00 H new ATOM 321 N ILE A 60 -12.868 -0.879 0.501 1.00 0.00 N ATOM 322 CA ILE A 60 -13.629 0.318 0.937 1.00 0.00 C ATOM 323 C ILE A 60 -12.790 1.161 1.878 1.00 0.00 C ATOM 324 O ILE A 60 -12.649 2.352 1.688 1.00 0.00 O ATOM 325 CB ILE A 60 -14.909 -0.134 1.664 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.797 -0.917 0.686 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.683 1.122 2.143 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.075 -1.420 1.403 1.00 0.00 C ATOM 0 H ILE A 60 -13.145 -1.760 0.934 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.886 0.914 0.062 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.648 -0.764 2.514 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.071 -0.281 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.243 -1.763 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.592 0.814 2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.056 1.698 2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.945 1.738 1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.694 -1.973 0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.795 -2.073 2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.636 -0.568 1.788 1.00 0.00 H new ATOM 340 N ARG A 61 -12.243 0.533 2.876 1.00 0.00 N ATOM 341 CA ARG A 61 -11.412 1.291 3.832 1.00 0.00 C ATOM 342 C ARG A 61 -10.101 1.690 3.176 1.00 0.00 C ATOM 343 O ARG A 61 -9.459 2.637 3.585 1.00 0.00 O ATOM 344 CB ARG A 61 -11.114 0.391 5.048 1.00 0.00 C ATOM 345 CG ARG A 61 -10.642 1.265 6.223 1.00 0.00 C ATOM 346 CD ARG A 61 -9.920 0.390 7.258 1.00 0.00 C ATOM 347 NE ARG A 61 -8.523 0.128 6.780 1.00 0.00 N ATOM 348 CZ ARG A 61 -7.551 -0.011 7.650 1.00 0.00 C ATOM 349 NH1 ARG A 61 -7.842 -0.376 8.869 1.00 0.00 N ATOM 350 NH2 ARG A 61 -6.325 0.223 7.268 1.00 0.00 N ATOM 0 H ARG A 61 -12.337 -0.465 3.067 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.943 2.190 4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.007 -0.166 5.330 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.348 -0.342 4.794 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.973 2.046 5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.495 1.763 6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.900 0.890 8.226 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.454 -0.550 7.396 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.329 0.058 5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.812 -0.548 9.132 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.099 -0.489 9.559 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.136 0.509 6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.556 0.120 7.930 1.00 0.00 H new ATOM 364 N HIS A 62 -9.726 0.953 2.158 1.00 0.00 N ATOM 365 CA HIS A 62 -8.462 1.266 1.454 1.00 0.00 C ATOM 366 C HIS A 62 -8.665 2.403 0.446 1.00 0.00 C ATOM 367 O HIS A 62 -7.866 3.315 0.374 1.00 0.00 O ATOM 368 CB HIS A 62 -7.991 -0.001 0.703 1.00 0.00 C ATOM 369 CG HIS A 62 -6.882 0.374 -0.281 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.663 0.396 -0.009 1.00 0.00 N ATOM 371 CD2 HIS A 62 -6.985 0.840 -1.575 1.00 0.00 C ATOM 372 CE1 HIS A 62 -4.980 0.839 -0.980 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.741 1.160 -2.029 1.00 0.00 N ATOM 0 H HIS A 62 -10.244 0.154 1.792 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.717 1.582 2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.627 -0.743 1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.827 -0.453 0.170 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.268 0.095 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.902 0.936 -2.137 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.905 0.945 -0.961 1.00 0.00 H new ATOM 381 N LYS A 63 -9.728 2.329 -0.312 1.00 0.00 N ATOM 382 CA LYS A 63 -9.978 3.400 -1.309 1.00 0.00 C ATOM 383 C LYS A 63 -10.352 4.706 -0.629 1.00 0.00 C ATOM 384 O LYS A 63 -10.006 5.768 -1.097 1.00 0.00 O ATOM 385 CB LYS A 63 -11.136 2.964 -2.214 1.00 0.00 C ATOM 386 CG LYS A 63 -11.276 3.967 -3.370 1.00 0.00 C ATOM 387 CD LYS A 63 -12.343 3.463 -4.377 1.00 0.00 C ATOM 388 CE LYS A 63 -11.689 2.527 -5.412 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.714 1.641 -6.034 1.00 0.00 N ATOM 0 H LYS A 63 -10.422 1.583 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.068 3.560 -1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.952 1.963 -2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.063 2.917 -1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.562 4.945 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.317 4.091 -3.874 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.135 2.935 -3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.807 4.310 -4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.193 3.117 -6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.921 1.922 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.257 1.016 -6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.168 1.065 -5.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.432 2.223 -6.511 1.00 0.00 H new ATOM 403 N LYS A 64 -11.052 4.607 0.466 1.00 0.00 N ATOM 404 CA LYS A 64 -11.456 5.839 1.186 1.00 0.00 C ATOM 405 C LYS A 64 -10.243 6.715 1.484 1.00 0.00 C ATOM 406 O LYS A 64 -10.379 7.849 1.902 1.00 0.00 O ATOM 407 CB LYS A 64 -12.108 5.424 2.516 1.00 0.00 C ATOM 408 CG LYS A 64 -12.869 6.616 3.097 1.00 0.00 C ATOM 409 CD LYS A 64 -13.627 6.161 4.345 1.00 0.00 C ATOM 410 CE LYS A 64 -14.281 7.374 5.004 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.431 7.854 4.190 1.00 0.00 N ATOM 0 H LYS A 64 -11.359 3.731 0.889 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.150 6.407 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.787 4.587 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.346 5.086 3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.176 7.419 3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.564 7.015 2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.385 5.425 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.945 5.676 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.622 7.111 6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.548 8.173 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.936 8.601 4.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.082 8.234 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.080 7.062 4.005 1.00 0.00 H new