USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -174:sc= 0.0138 USER MOD Set 1.2: A 49 CYS SG : rot -170:sc= 0.105 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2 X(o=-1.9,f=-2.2) USER MOD Set 2.1: A 42 TYR OH : rot 165:sc= -2.37! USER MOD Set 2.2: A 56 ASN : amide:sc= -7.9! C(o=-10!,f=-13!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ -128:sc= -0.176 (180deg=-0.93) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -10.9! C(o=-12!,f=-11!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.513 -7.579 -6.097 1.00 0.00 N ATOM 54 CA TYR A 42 -11.235 -6.188 -5.645 1.00 0.00 C ATOM 55 C TYR A 42 -9.779 -5.835 -5.839 1.00 0.00 C ATOM 56 O TYR A 42 -8.939 -6.153 -5.028 1.00 0.00 O ATOM 57 CB TYR A 42 -11.574 -6.086 -4.150 1.00 0.00 C ATOM 58 CG TYR A 42 -13.091 -6.126 -3.989 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.847 -4.992 -4.210 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.730 -7.298 -3.642 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.219 -5.030 -4.089 1.00 0.00 C ATOM 62 CE2 TYR A 42 -15.103 -7.337 -3.522 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.859 -6.203 -3.744 1.00 0.00 C ATOM 64 OH TYR A 42 -17.234 -6.244 -3.630 1.00 0.00 O ATOM 0 HA TYR A 42 -11.840 -5.498 -6.233 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.114 -6.908 -3.601 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.174 -5.161 -3.734 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.359 -4.067 -4.480 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.151 -8.192 -3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.798 -4.135 -4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.591 -8.262 -3.252 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.534 -7.177 -3.619 1.00 0.00 H new ATOM 74 N SER A 43 -9.512 -5.201 -6.940 1.00 0.00 N ATOM 75 CA SER A 43 -8.109 -4.785 -7.261 1.00 0.00 C ATOM 76 C SER A 43 -8.047 -3.286 -7.532 1.00 0.00 C ATOM 77 O SER A 43 -8.077 -2.858 -8.669 1.00 0.00 O ATOM 78 CB SER A 43 -7.668 -5.526 -8.529 1.00 0.00 C ATOM 79 OG SER A 43 -6.259 -5.353 -8.558 1.00 0.00 O ATOM 0 H SER A 43 -10.206 -4.947 -7.643 1.00 0.00 H new ATOM 0 HA SER A 43 -7.460 -5.022 -6.418 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.939 -6.581 -8.489 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.139 -5.109 -9.419 1.00 0.00 H new ATOM 0 HG SER A 43 -5.890 -5.803 -9.347 1.00 0.00 H new ATOM 85 N CYS A 44 -7.963 -2.505 -6.484 1.00 0.00 N ATOM 86 CA CYS A 44 -7.900 -1.038 -6.677 1.00 0.00 C ATOM 87 C CYS A 44 -6.931 -0.665 -7.793 1.00 0.00 C ATOM 88 O CYS A 44 -6.064 -1.436 -8.155 1.00 0.00 O ATOM 89 CB CYS A 44 -7.412 -0.399 -5.374 1.00 0.00 C ATOM 90 SG CYS A 44 -7.126 1.383 -5.391 1.00 0.00 S ATOM 0 H CYS A 44 -7.936 -2.823 -5.515 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.893 -0.680 -6.948 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.143 -0.617 -4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.482 -0.888 -5.084 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.608 1.750 -4.257 1.00 0.00 H new ATOM 95 N ASP A 45 -7.103 0.517 -8.312 1.00 0.00 N ATOM 96 CA ASP A 45 -6.214 0.987 -9.409 1.00 0.00 C ATOM 97 C ASP A 45 -6.119 2.505 -9.387 1.00 0.00 C ATOM 98 O ASP A 45 -6.201 3.152 -10.411 1.00 0.00 O ATOM 99 CB ASP A 45 -6.824 0.547 -10.749 1.00 0.00 C ATOM 100 CG ASP A 45 -8.282 1.011 -10.821 1.00 0.00 C ATOM 101 OD1 ASP A 45 -8.545 2.063 -10.262 1.00 0.00 O ATOM 102 OD2 ASP A 45 -9.050 0.285 -11.430 1.00 0.00 O ATOM 0 H ASP A 45 -7.823 1.180 -8.023 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.218 0.564 -9.280 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.255 0.970 -11.577 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.771 -0.537 -10.847 1.00 0.00 H new ATOM 107 N HIS A 46 -5.947 3.045 -8.210 1.00 0.00 N ATOM 108 CA HIS A 46 -5.844 4.513 -8.086 1.00 0.00 C ATOM 109 C HIS A 46 -4.439 4.987 -8.546 1.00 0.00 C ATOM 110 O HIS A 46 -3.455 4.348 -8.228 1.00 0.00 O ATOM 111 CB HIS A 46 -6.030 4.849 -6.591 1.00 0.00 C ATOM 112 CG HIS A 46 -5.749 6.329 -6.338 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.568 7.253 -6.514 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.605 6.936 -5.864 1.00 0.00 C ATOM 115 CE1 HIS A 46 -6.072 8.379 -6.208 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.815 8.279 -5.779 1.00 0.00 N ATOM 0 H HIS A 46 -5.874 2.527 -7.334 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.594 5.007 -8.703 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.047 4.607 -6.281 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.359 4.237 -5.988 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.689 6.428 -5.602 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.608 9.313 -6.286 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.179 9.013 -5.469 1.00 0.00 H new ATOM 124 N PRO A 47 -4.354 6.103 -9.293 1.00 0.00 N ATOM 125 CA PRO A 47 -3.054 6.585 -9.749 1.00 0.00 C ATOM 126 C PRO A 47 -2.068 6.690 -8.584 1.00 0.00 C ATOM 127 O PRO A 47 -2.278 7.440 -7.651 1.00 0.00 O ATOM 128 CB PRO A 47 -3.337 7.993 -10.370 1.00 0.00 C ATOM 129 CG PRO A 47 -4.891 8.195 -10.361 1.00 0.00 C ATOM 130 CD PRO A 47 -5.510 6.935 -9.698 1.00 0.00 C ATOM 0 HA PRO A 47 -2.599 5.905 -10.470 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.843 8.775 -9.793 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.947 8.052 -11.386 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.160 9.094 -9.806 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.269 8.322 -11.375 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.123 7.203 -8.838 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.156 6.400 -10.395 1.00 0.00 H new ATOM 138 N GLY A 48 -1.008 5.926 -8.663 1.00 0.00 N ATOM 139 CA GLY A 48 0.014 5.957 -7.573 1.00 0.00 C ATOM 140 C GLY A 48 -0.310 4.911 -6.502 1.00 0.00 C ATOM 141 O GLY A 48 -0.076 5.132 -5.329 1.00 0.00 O ATOM 0 H GLY A 48 -0.807 5.285 -9.431 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.003 5.766 -7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.044 6.949 -7.123 1.00 0.00 H new ATOM 145 N CYS A 49 -0.847 3.785 -6.931 1.00 0.00 N ATOM 146 CA CYS A 49 -1.199 2.701 -5.953 1.00 0.00 C ATOM 147 C CYS A 49 -0.715 1.348 -6.446 1.00 0.00 C ATOM 148 O CYS A 49 -0.414 1.173 -7.609 1.00 0.00 O ATOM 149 CB CYS A 49 -2.728 2.640 -5.814 1.00 0.00 C ATOM 150 SG CYS A 49 -3.405 1.355 -4.726 1.00 0.00 S ATOM 0 H CYS A 49 -1.054 3.573 -7.907 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.722 2.926 -4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.074 3.608 -5.451 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.153 2.501 -6.808 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.694 1.289 -4.882 1.00 0.00 H new ATOM 155 N ASP A 50 -0.649 0.417 -5.540 1.00 0.00 N ATOM 156 CA ASP A 50 -0.189 -0.945 -5.911 1.00 0.00 C ATOM 157 C ASP A 50 -0.645 -1.954 -4.863 1.00 0.00 C ATOM 158 O ASP A 50 -0.102 -3.036 -4.756 1.00 0.00 O ATOM 159 CB ASP A 50 1.348 -0.942 -5.971 1.00 0.00 C ATOM 160 CG ASP A 50 1.828 -2.194 -6.710 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.410 -2.347 -7.845 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.588 -2.926 -6.097 1.00 0.00 O ATOM 0 H ASP A 50 -0.894 0.541 -4.558 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.609 -1.222 -6.878 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.702 -0.046 -6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.763 -0.919 -4.963 1.00 0.00 H new ATOM 167 N LYS A 51 -1.645 -1.571 -4.104 1.00 0.00 N ATOM 168 CA LYS A 51 -2.174 -2.476 -3.041 1.00 0.00 C ATOM 169 C LYS A 51 -3.380 -3.274 -3.572 1.00 0.00 C ATOM 170 O LYS A 51 -4.414 -2.713 -3.877 1.00 0.00 O ATOM 171 CB LYS A 51 -2.616 -1.571 -1.837 1.00 0.00 C ATOM 172 CG LYS A 51 -2.046 -2.121 -0.519 1.00 0.00 C ATOM 173 CD LYS A 51 -2.749 -3.431 -0.179 1.00 0.00 C ATOM 174 CE LYS A 51 -1.972 -4.144 0.930 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.602 -4.495 0.462 1.00 0.00 N ATOM 0 H LYS A 51 -2.116 -0.669 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.411 -3.190 -2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.268 -0.550 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.704 -1.532 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.972 -2.284 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.190 -1.398 0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.772 -3.236 0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.810 -4.066 -1.063 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.910 -3.503 1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.503 -5.047 1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.424 -5.505 0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.522 -4.299 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.098 -3.926 0.980 1.00 0.00 H new ATOM 189 N ALA A 52 -3.214 -4.570 -3.670 1.00 0.00 N ATOM 190 CA ALA A 52 -4.329 -5.429 -4.177 1.00 0.00 C ATOM 191 C ALA A 52 -5.213 -5.925 -3.037 1.00 0.00 C ATOM 192 O ALA A 52 -4.839 -5.867 -1.883 1.00 0.00 O ATOM 193 CB ALA A 52 -3.706 -6.647 -4.885 1.00 0.00 C ATOM 0 H ALA A 52 -2.359 -5.068 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.947 -4.842 -4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.499 -7.292 -5.265 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.085 -6.308 -5.714 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.093 -7.205 -4.177 1.00 0.00 H new ATOM 199 N PHE A 53 -6.380 -6.407 -3.393 1.00 0.00 N ATOM 200 CA PHE A 53 -7.327 -6.923 -2.353 1.00 0.00 C ATOM 201 C PHE A 53 -8.109 -8.120 -2.880 1.00 0.00 C ATOM 202 O PHE A 53 -7.889 -8.573 -3.986 1.00 0.00 O ATOM 203 CB PHE A 53 -8.319 -5.801 -1.999 1.00 0.00 C ATOM 204 CG PHE A 53 -7.618 -4.780 -1.113 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.534 -4.971 0.255 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.045 -3.653 -1.669 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.886 -4.048 1.049 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.400 -2.734 -0.877 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.320 -2.930 0.481 1.00 0.00 C ATOM 0 H PHE A 53 -6.717 -6.465 -4.354 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.758 -7.235 -1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.686 -5.323 -2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.186 -6.214 -1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.978 -5.847 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.104 -3.493 -2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.823 -4.203 2.116 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.955 -1.856 -1.322 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.813 -2.207 1.102 1.00 0.00 H new ATOM 219 N VAL A 54 -9.017 -8.611 -2.072 1.00 0.00 N ATOM 220 CA VAL A 54 -9.837 -9.785 -2.496 1.00 0.00 C ATOM 221 C VAL A 54 -11.235 -9.712 -1.888 1.00 0.00 C ATOM 222 O VAL A 54 -12.202 -10.121 -2.499 1.00 0.00 O ATOM 223 CB VAL A 54 -9.147 -11.064 -1.981 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.871 -12.294 -2.541 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.692 -11.082 -2.454 1.00 0.00 C ATOM 0 H VAL A 54 -9.224 -8.250 -1.141 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.923 -9.790 -3.583 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.181 -11.081 -0.892 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.384 -13.199 -2.178 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.911 -12.285 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.833 -12.274 -3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.202 -11.986 -2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.663 -11.067 -3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.172 -10.206 -2.065 1.00 0.00 H new ATOM 235 N ARG A 55 -11.317 -9.190 -0.686 1.00 0.00 N ATOM 236 CA ARG A 55 -12.647 -9.077 -0.007 1.00 0.00 C ATOM 237 C ARG A 55 -13.226 -7.683 -0.145 1.00 0.00 C ATOM 238 O ARG A 55 -12.515 -6.702 -0.050 1.00 0.00 O ATOM 239 CB ARG A 55 -12.442 -9.343 1.489 1.00 0.00 C ATOM 240 CG ARG A 55 -12.043 -10.804 1.694 1.00 0.00 C ATOM 241 CD ARG A 55 -12.169 -11.160 3.178 1.00 0.00 C ATOM 242 NE ARG A 55 -11.457 -12.444 3.430 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.729 -13.481 2.687 1.00 0.00 C ATOM 244 NH1 ARG A 55 -12.957 -13.918 2.641 1.00 0.00 N ATOM 245 NH2 ARG A 55 -10.765 -14.041 2.010 1.00 0.00 N ATOM 0 H ARG A 55 -10.524 -8.839 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.329 -9.792 -0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.669 -8.684 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.358 -9.124 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.682 -11.455 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.019 -10.964 1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.744 -10.367 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.219 -11.251 3.456 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.764 -12.512 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.685 -13.450 3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.189 -14.728 2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.818 -13.667 2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.958 -14.853 1.424 1.00 0.00 H new ATOM 259 N ASN A 56 -14.510 -7.612 -0.367 1.00 0.00 N ATOM 260 CA ASN A 56 -15.134 -6.284 -0.505 1.00 0.00 C ATOM 261 C ASN A 56 -14.946 -5.519 0.789 1.00 0.00 C ATOM 262 O ASN A 56 -14.425 -6.053 1.741 1.00 0.00 O ATOM 263 CB ASN A 56 -16.640 -6.465 -0.771 1.00 0.00 C ATOM 264 CG ASN A 56 -17.233 -5.136 -1.251 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.572 -4.344 -1.894 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.474 -4.856 -0.963 1.00 0.00 N ATOM 0 H ASN A 56 -15.140 -8.409 -0.456 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.676 -5.738 -1.330 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.798 -7.239 -1.522 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -17.144 -6.794 0.137 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.885 -3.977 -1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -19.034 -5.516 -0.424 1.00 0.00 H new ATOM 273 N HIS A 57 -15.387 -4.298 0.814 1.00 0.00 N ATOM 274 CA HIS A 57 -15.235 -3.487 2.050 1.00 0.00 C ATOM 275 C HIS A 57 -13.775 -3.049 2.201 1.00 0.00 C ATOM 276 O HIS A 57 -13.494 -1.875 2.335 1.00 0.00 O ATOM 277 CB HIS A 57 -15.712 -4.338 3.291 1.00 0.00 C ATOM 278 CG HIS A 57 -14.521 -4.931 4.075 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.514 -4.289 4.770 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -14.289 -6.150 4.204 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -12.683 -5.221 5.312 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -13.251 -6.355 4.903 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.845 -3.826 0.035 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.851 -2.590 1.990 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -16.307 -3.710 3.954 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -16.360 -5.145 2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -14.896 -6.933 3.774 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.798 -5.079 5.914 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -12.891 -7.283 5.127 1.00 0.00 H new ATOM 290 N ASP A 58 -12.864 -4.001 2.178 1.00 0.00 N ATOM 291 CA ASP A 58 -11.442 -3.622 2.317 1.00 0.00 C ATOM 292 C ASP A 58 -11.110 -2.551 1.289 1.00 0.00 C ATOM 293 O ASP A 58 -10.296 -1.684 1.526 1.00 0.00 O ATOM 294 CB ASP A 58 -10.575 -4.862 2.048 1.00 0.00 C ATOM 295 CG ASP A 58 -10.611 -5.779 3.273 1.00 0.00 C ATOM 296 OD1 ASP A 58 -9.935 -5.433 4.228 1.00 0.00 O ATOM 297 OD2 ASP A 58 -11.311 -6.772 3.184 1.00 0.00 O ATOM 0 H ASP A 58 -13.051 -4.998 2.071 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.251 -3.241 3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.943 -5.394 1.170 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.549 -4.563 1.833 1.00 0.00 H new ATOM 302 N LEU A 59 -11.768 -2.639 0.160 1.00 0.00 N ATOM 303 CA LEU A 59 -11.531 -1.649 -0.917 1.00 0.00 C ATOM 304 C LEU A 59 -12.138 -0.305 -0.514 1.00 0.00 C ATOM 305 O LEU A 59 -11.630 0.741 -0.864 1.00 0.00 O ATOM 306 CB LEU A 59 -12.222 -2.187 -2.212 1.00 0.00 C ATOM 307 CG LEU A 59 -11.372 -1.872 -3.465 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.193 -0.349 -3.588 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.980 -2.579 -3.370 1.00 0.00 C ATOM 0 H LEU A 59 -12.459 -3.358 -0.056 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.464 -1.507 -1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.369 -3.264 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.209 -1.737 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.884 -2.247 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.594 -0.123 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.170 0.126 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.688 0.031 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.393 -2.348 -4.259 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.452 -2.225 -2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.124 -3.657 -3.300 1.00 0.00 H new ATOM 321 N ILE A 60 -13.222 -0.362 0.219 1.00 0.00 N ATOM 322 CA ILE A 60 -13.866 0.896 0.651 1.00 0.00 C ATOM 323 C ILE A 60 -12.999 1.554 1.714 1.00 0.00 C ATOM 324 O ILE A 60 -12.839 2.758 1.740 1.00 0.00 O ATOM 325 CB ILE A 60 -15.260 0.569 1.243 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.245 0.250 0.118 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.795 1.804 2.009 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.700 -0.896 -0.738 1.00 0.00 C ATOM 0 H ILE A 60 -13.678 -1.220 0.530 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.980 1.573 -0.196 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.164 -0.287 1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.213 -0.025 0.537 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.404 1.134 -0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.776 1.576 2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.107 2.058 2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.879 2.648 1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.405 -1.120 -1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.742 -0.604 -1.169 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.564 -1.781 -0.117 1.00 0.00 H new ATOM 340 N ARG A 61 -12.457 0.740 2.577 1.00 0.00 N ATOM 341 CA ARG A 61 -11.596 1.280 3.648 1.00 0.00 C ATOM 342 C ARG A 61 -10.233 1.650 3.078 1.00 0.00 C ATOM 343 O ARG A 61 -9.601 2.586 3.524 1.00 0.00 O ATOM 344 CB ARG A 61 -11.417 0.188 4.721 1.00 0.00 C ATOM 345 CG ARG A 61 -10.919 0.830 6.031 1.00 0.00 C ATOM 346 CD ARG A 61 -12.019 1.736 6.639 1.00 0.00 C ATOM 347 NE ARG A 61 -11.923 1.676 8.124 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.255 0.576 8.744 1.00 0.00 C ATOM 349 NH1 ARG A 61 -13.492 0.162 8.672 1.00 0.00 N ATOM 350 NH2 ARG A 61 -11.343 -0.072 9.412 1.00 0.00 N ATOM 0 H ARG A 61 -12.577 -0.273 2.581 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.054 2.170 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.362 -0.327 4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.704 -0.561 4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.644 0.052 6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.021 1.417 5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -11.896 2.763 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -13.004 1.405 6.311 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.601 2.487 8.652 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -14.178 0.696 8.138 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -13.772 -0.695 9.149 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.387 0.282 9.445 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.585 -0.933 9.902 1.00 0.00 H new ATOM 364 N HIS A 62 -9.806 0.900 2.090 1.00 0.00 N ATOM 365 CA HIS A 62 -8.491 1.186 1.472 1.00 0.00 C ATOM 366 C HIS A 62 -8.593 2.395 0.538 1.00 0.00 C ATOM 367 O HIS A 62 -7.688 3.204 0.465 1.00 0.00 O ATOM 368 CB HIS A 62 -8.043 -0.063 0.665 1.00 0.00 C ATOM 369 CG HIS A 62 -6.950 0.325 -0.337 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.724 0.299 -0.105 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.079 0.832 -1.613 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.056 0.744 -1.087 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.838 1.120 -2.105 1.00 0.00 N ATOM 0 H HIS A 62 -10.314 0.109 1.693 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.763 1.413 2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.670 -0.830 1.344 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.896 -0.491 0.138 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.311 -0.038 0.765 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.011 0.978 -2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.978 0.812 -1.100 1.00 0.00 H new ATOM 381 N LYS A 63 -9.694 2.496 -0.160 1.00 0.00 N ATOM 382 CA LYS A 63 -9.860 3.640 -1.085 1.00 0.00 C ATOM 383 C LYS A 63 -10.090 4.932 -0.312 1.00 0.00 C ATOM 384 O LYS A 63 -9.987 6.012 -0.858 1.00 0.00 O ATOM 385 CB LYS A 63 -11.080 3.366 -1.977 1.00 0.00 C ATOM 386 CG LYS A 63 -11.321 4.579 -2.889 1.00 0.00 C ATOM 387 CD LYS A 63 -12.310 4.200 -4.022 1.00 0.00 C ATOM 388 CE LYS A 63 -11.540 3.602 -5.212 1.00 0.00 C ATOM 389 NZ LYS A 63 -10.934 4.686 -6.036 1.00 0.00 N ATOM 0 H LYS A 63 -10.474 1.840 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.956 3.752 -1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.913 2.472 -2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.960 3.177 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.722 5.409 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.377 4.917 -3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.041 3.481 -3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.864 5.082 -4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.760 2.933 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.213 3.003 -5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.418 4.267 -6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.685 5.309 -6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.276 5.240 -5.451 1.00 0.00 H new ATOM 403 N LYS A 64 -10.395 4.798 0.950 1.00 0.00 N ATOM 404 CA LYS A 64 -10.633 6.009 1.774 1.00 0.00 C ATOM 405 C LYS A 64 -9.362 6.848 1.882 1.00 0.00 C ATOM 406 O LYS A 64 -9.397 7.977 2.332 1.00 0.00 O ATOM 407 CB LYS A 64 -11.056 5.554 3.192 1.00 0.00 C ATOM 408 CG LYS A 64 -11.704 6.752 3.973 1.00 0.00 C ATOM 409 CD LYS A 64 -13.238 6.605 4.001 1.00 0.00 C ATOM 410 CE LYS A 64 -13.789 6.762 2.582 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.272 6.910 2.612 1.00 0.00 N ATOM 0 H LYS A 64 -10.488 3.908 1.440 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.410 6.614 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.766 4.730 3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.188 5.182 3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.316 6.783 4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -11.431 7.695 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.514 5.631 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.675 7.357 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.340 7.633 2.105 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.516 5.894 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.630 7.015 1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.696 6.066 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.526 7.752 3.168 1.00 0.00 H new