USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 1 PHE N :NH3+ -172:sc= -0.192 (180deg=-0.231) USER MOD Set 1.2: A 2 ASN : amide:sc= -2.64! K(o=-2.8!,f=-0.15) USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= -0.198 (180deg=-0.2) USER MOD Single : A 12 SER OG : rot 180:sc= -0.108 USER MOD Single : A 15 GLN : amide:sc= -3.37! C(o=-3.4!,f=-9.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.61 K(o=-1.6,f=-0.44) USER MOD Single : A 18 GLN : amide:sc= -16.1! C(o=-16!,f=-36!) USER MOD Single : A 19 HIS : no HD1:sc= -3.2! C(o=-3.2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.533 -10.030 1.031 1.00 0.00 N ATOM 2 CA PHE A 1 10.246 -10.009 0.357 1.00 0.00 C ATOM 3 C PHE A 1 9.385 -8.848 0.857 1.00 0.00 C ATOM 4 O PHE A 1 8.345 -8.544 0.272 1.00 0.00 O ATOM 5 CB PHE A 1 9.545 -11.328 0.689 1.00 0.00 C ATOM 6 CG PHE A 1 8.529 -11.774 -0.363 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.240 -11.345 -0.288 1.00 0.00 C ATOM 8 CD2 PHE A 1 8.913 -12.601 -1.373 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.296 -11.760 -1.265 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.969 -13.015 -2.350 1.00 0.00 C ATOM 11 CZ PHE A 1 6.680 -12.586 -2.275 1.00 0.00 C ATOM 0 H1 PHE A 1 12.148 -10.738 0.582 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.977 -9.092 0.961 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.396 -10.275 2.033 1.00 0.00 H new ATOM 0 HA PHE A 1 10.390 -9.884 -0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.297 -12.108 0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.038 -11.227 1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.935 -10.689 0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.936 -12.943 -1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.273 -11.419 -1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 1 8.274 -13.670 -3.152 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.962 -12.901 -3.017 1.00 0.00 H new ATOM 21 N ASN A 2 9.846 -8.230 1.934 1.00 0.00 N ATOM 22 CA ASN A 2 9.131 -7.108 2.519 1.00 0.00 C ATOM 23 C ASN A 2 9.744 -5.800 2.016 1.00 0.00 C ATOM 24 O ASN A 2 10.074 -4.919 2.810 1.00 0.00 O ATOM 25 CB ASN A 2 9.236 -7.124 4.045 1.00 0.00 C ATOM 26 CG ASN A 2 10.634 -7.552 4.494 1.00 0.00 C ATOM 27 OD1 ASN A 2 11.441 -6.754 4.943 1.00 0.00 O ATOM 28 ND2 ASN A 2 10.876 -8.852 4.349 1.00 0.00 N ATOM 0 H ASN A 2 10.707 -8.485 2.418 1.00 0.00 H new ATOM 0 HA ASN A 2 8.083 -7.187 2.229 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.011 -6.133 4.439 1.00 0.00 H new ATOM 0 HB3 ASN A 2 8.493 -7.807 4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 2 11.781 -9.236 4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 2 10.156 -9.465 3.966 1.00 0.00 H new ATOM 35 N ALA A 3 9.879 -5.713 0.701 1.00 0.00 N ATOM 36 CA ALA A 3 10.446 -4.526 0.083 1.00 0.00 C ATOM 37 C ALA A 3 9.811 -4.320 -1.294 1.00 0.00 C ATOM 38 O ALA A 3 10.513 -4.252 -2.301 1.00 0.00 O ATOM 39 CB ALA A 3 11.968 -4.668 0.007 1.00 0.00 C ATOM 0 H ALA A 3 9.605 -6.445 0.046 1.00 0.00 H new ATOM 0 HA ALA A 3 10.230 -3.641 0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.394 -3.778 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.373 -4.783 1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.222 -5.544 -0.589 1.00 0.00 H new ATOM 45 N PRO A 4 8.455 -4.225 -1.292 1.00 0.00 N ATOM 46 CA PRO A 4 7.717 -4.027 -2.529 1.00 0.00 C ATOM 47 C PRO A 4 7.853 -2.586 -3.024 1.00 0.00 C ATOM 48 O PRO A 4 7.283 -2.223 -4.051 1.00 0.00 O ATOM 49 CB PRO A 4 6.283 -4.408 -2.196 1.00 0.00 C ATOM 50 CG PRO A 4 6.179 -4.358 -0.680 1.00 0.00 C ATOM 51 CD PRO A 4 7.590 -4.301 -0.118 1.00 0.00 C ATOM 0 HA PRO A 4 8.098 -4.637 -3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.578 -3.717 -2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.046 -5.404 -2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.607 -3.485 -0.365 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.654 -5.236 -0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.724 -3.434 0.529 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.813 -5.183 0.482 1.00 0.00 H new ATOM 59 N PHE A 5 8.612 -1.804 -2.270 1.00 0.00 N ATOM 60 CA PHE A 5 8.829 -0.410 -2.620 1.00 0.00 C ATOM 61 C PHE A 5 8.862 -0.225 -4.138 1.00 0.00 C ATOM 62 O PHE A 5 7.860 0.151 -4.743 1.00 0.00 O ATOM 63 CB PHE A 5 10.188 -0.011 -2.039 1.00 0.00 C ATOM 64 CG PHE A 5 10.299 -0.206 -0.526 1.00 0.00 C ATOM 65 CD1 PHE A 5 9.465 0.469 0.310 1.00 0.00 C ATOM 66 CD2 PHE A 5 11.233 -1.054 -0.016 1.00 0.00 C ATOM 67 CE1 PHE A 5 9.569 0.287 1.714 1.00 0.00 C ATOM 68 CE2 PHE A 5 11.337 -1.235 1.388 1.00 0.00 C ATOM 69 CZ PHE A 5 10.502 -0.560 2.224 1.00 0.00 C ATOM 0 H PHE A 5 9.084 -2.109 -1.419 1.00 0.00 H new ATOM 0 HA PHE A 5 8.020 0.204 -2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.967 -0.596 -2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.379 1.036 -2.275 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.724 1.143 -0.094 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.896 -1.590 -0.680 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.906 0.822 2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.078 -1.908 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.581 -0.697 3.292 1.00 0.00 H new ATOM 79 N ASP A 6 10.027 -0.497 -4.711 1.00 0.00 N ATOM 80 CA ASP A 6 10.203 -0.365 -6.146 1.00 0.00 C ATOM 81 C ASP A 6 9.929 -1.714 -6.816 1.00 0.00 C ATOM 82 O ASP A 6 9.145 -1.794 -7.759 1.00 0.00 O ATOM 83 CB ASP A 6 11.636 0.051 -6.489 1.00 0.00 C ATOM 84 CG ASP A 6 11.832 1.548 -6.734 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.866 2.290 -6.968 1.00 0.00 O ATOM 86 OD2 ASP A 6 13.056 1.953 -6.679 1.00 0.00 O ATOM 0 H ASP A 6 10.857 -0.808 -4.206 1.00 0.00 H new ATOM 0 HA ASP A 6 9.511 0.398 -6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.293 -0.258 -5.676 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.953 -0.492 -7.379 1.00 0.00 H new ATOM 92 N VAL A 7 10.593 -2.739 -6.302 1.00 0.00 N ATOM 93 CA VAL A 7 10.431 -4.079 -6.838 1.00 0.00 C ATOM 94 C VAL A 7 8.962 -4.304 -7.203 1.00 0.00 C ATOM 95 O VAL A 7 8.074 -4.083 -6.381 1.00 0.00 O ATOM 96 CB VAL A 7 10.964 -5.109 -5.840 1.00 0.00 C ATOM 97 CG1 VAL A 7 12.371 -4.739 -5.368 1.00 0.00 C ATOM 98 CG2 VAL A 7 10.011 -5.267 -4.654 1.00 0.00 C ATOM 0 H VAL A 7 11.244 -2.668 -5.520 1.00 0.00 H new ATOM 0 HA VAL A 7 11.014 -4.199 -7.751 1.00 0.00 H new ATOM 0 HB VAL A 7 11.025 -6.070 -6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.726 -5.488 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.044 -4.702 -6.225 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.347 -3.763 -4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.413 -6.005 -3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.903 -4.310 -4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.037 -5.599 -5.012 1.00 0.00 H new ATOM 108 N GLY A 8 8.752 -4.741 -8.437 1.00 0.00 N ATOM 109 CA GLY A 8 7.407 -4.998 -8.920 1.00 0.00 C ATOM 110 C GLY A 8 6.967 -3.923 -9.915 1.00 0.00 C ATOM 111 O GLY A 8 5.782 -3.605 -10.009 1.00 0.00 O ATOM 0 H GLY A 8 9.491 -4.923 -9.116 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.369 -5.977 -9.397 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.714 -5.026 -8.079 1.00 0.00 H new ATOM 115 N ILE A 9 7.945 -3.391 -10.634 1.00 0.00 N ATOM 116 CA ILE A 9 7.674 -2.358 -11.619 1.00 0.00 C ATOM 117 C ILE A 9 8.273 -2.773 -12.965 1.00 0.00 C ATOM 118 O ILE A 9 8.309 -1.979 -13.903 1.00 0.00 O ATOM 119 CB ILE A 9 8.168 -0.999 -11.120 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.011 -0.165 -10.566 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.935 -0.257 -12.216 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.379 0.457 -9.217 1.00 0.00 C ATOM 0 H ILE A 9 8.927 -3.656 -10.554 1.00 0.00 H new ATOM 0 HA ILE A 9 6.600 -2.246 -11.768 1.00 0.00 H new ATOM 0 HB ILE A 9 8.865 -1.170 -10.299 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.753 0.622 -11.275 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.127 -0.793 -10.452 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.275 0.706 -11.834 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.797 -0.850 -12.523 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.281 -0.097 -13.073 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.539 1.044 -8.846 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.612 -0.333 -8.504 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.248 1.104 -9.339 1.00 0.00 H new ATOM 134 N LYS A 10 8.728 -4.016 -13.016 1.00 0.00 N ATOM 135 CA LYS A 10 9.323 -4.546 -14.231 1.00 0.00 C ATOM 136 C LYS A 10 8.598 -3.963 -15.446 1.00 0.00 C ATOM 137 O LYS A 10 9.220 -3.684 -16.470 1.00 0.00 O ATOM 138 CB LYS A 10 9.335 -6.076 -14.199 1.00 0.00 C ATOM 139 CG LYS A 10 9.933 -6.592 -12.889 1.00 0.00 C ATOM 140 CD LYS A 10 8.958 -7.529 -12.172 1.00 0.00 C ATOM 141 CE LYS A 10 7.653 -6.807 -11.835 1.00 0.00 C ATOM 142 NZ LYS A 10 6.720 -7.721 -11.139 1.00 0.00 N ATOM 0 H LYS A 10 8.697 -4.672 -12.235 1.00 0.00 H new ATOM 0 HA LYS A 10 10.367 -4.243 -14.306 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.319 -6.454 -14.313 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.913 -6.456 -15.041 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.865 -7.119 -13.093 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.178 -5.751 -12.241 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.748 -8.393 -12.803 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.416 -7.906 -11.258 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.861 -5.942 -11.206 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.191 -6.433 -12.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.028 -7.164 -10.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.222 -8.308 -11.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.254 -8.334 -10.490 1.00 0.00 H new ATOM 155 N LEU A 11 7.294 -3.793 -15.291 1.00 0.00 N ATOM 156 CA LEU A 11 6.477 -3.248 -16.362 1.00 0.00 C ATOM 157 C LEU A 11 5.312 -2.460 -15.760 1.00 0.00 C ATOM 158 O LEU A 11 4.154 -2.697 -16.101 1.00 0.00 O ATOM 159 CB LEU A 11 6.039 -4.357 -17.320 1.00 0.00 C ATOM 160 CG LEU A 11 5.930 -5.759 -16.718 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.262 -6.506 -16.823 1.00 0.00 C ATOM 162 CD2 LEU A 11 5.419 -5.699 -15.278 1.00 0.00 C ATOM 0 H LEU A 11 6.782 -4.023 -14.439 1.00 0.00 H new ATOM 0 HA LEU A 11 7.057 -2.549 -16.964 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.070 -4.086 -17.738 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.745 -4.393 -18.149 1.00 0.00 H new ATOM 0 HG LEU A 11 5.198 -6.323 -17.296 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.157 -7.500 -16.388 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.546 -6.597 -17.871 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.032 -5.954 -16.285 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.351 -6.709 -14.874 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.108 -5.111 -14.672 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.433 -5.234 -15.261 1.00 0.00 H new ATOM 174 N SER A 12 5.658 -1.540 -14.872 1.00 0.00 N ATOM 175 CA SER A 12 4.656 -0.716 -14.218 1.00 0.00 C ATOM 176 C SER A 12 3.902 0.115 -15.258 1.00 0.00 C ATOM 177 O SER A 12 2.725 -0.132 -15.519 1.00 0.00 O ATOM 178 CB SER A 12 5.293 0.199 -13.169 1.00 0.00 C ATOM 179 OG SER A 12 4.602 1.439 -13.053 1.00 0.00 O ATOM 0 H SER A 12 6.619 -1.347 -14.590 1.00 0.00 H new ATOM 0 HA SER A 12 3.953 -1.374 -13.708 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.298 -0.305 -12.203 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.333 0.387 -13.435 1.00 0.00 H new ATOM 0 HG SER A 12 5.038 1.994 -12.373 1.00 0.00 H new ATOM 185 N GLY A 13 4.608 1.081 -15.824 1.00 0.00 N ATOM 186 CA GLY A 13 4.021 1.949 -16.831 1.00 0.00 C ATOM 187 C GLY A 13 3.359 1.131 -17.941 1.00 0.00 C ATOM 188 O GLY A 13 2.521 1.645 -18.681 1.00 0.00 O ATOM 0 H GLY A 13 5.583 1.283 -15.604 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.283 2.603 -16.367 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.792 2.591 -17.258 1.00 0.00 H new ATOM 192 N ALA A 14 3.759 -0.129 -18.022 1.00 0.00 N ATOM 193 CA ALA A 14 3.216 -1.024 -19.030 1.00 0.00 C ATOM 194 C ALA A 14 1.929 -1.660 -18.501 1.00 0.00 C ATOM 195 O ALA A 14 0.892 -1.614 -19.160 1.00 0.00 O ATOM 196 CB ALA A 14 4.268 -2.067 -19.409 1.00 0.00 C ATOM 0 H ALA A 14 4.453 -0.552 -17.406 1.00 0.00 H new ATOM 0 HA ALA A 14 2.964 -0.473 -19.936 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.860 -2.738 -20.165 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.150 -1.566 -19.807 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.545 -2.642 -18.525 1.00 0.00 H new ATOM 202 N GLN A 15 2.039 -2.240 -17.313 1.00 0.00 N ATOM 203 CA GLN A 15 0.897 -2.885 -16.688 1.00 0.00 C ATOM 204 C GLN A 15 -0.369 -2.056 -16.911 1.00 0.00 C ATOM 205 O GLN A 15 -1.472 -2.600 -16.954 1.00 0.00 O ATOM 206 CB GLN A 15 1.147 -3.113 -15.196 1.00 0.00 C ATOM 207 CG GLN A 15 2.297 -4.099 -14.977 1.00 0.00 C ATOM 208 CD GLN A 15 1.798 -5.387 -14.319 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.856 -5.562 -13.114 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.305 -6.276 -15.178 1.00 0.00 N ATOM 0 H GLN A 15 2.901 -2.276 -16.768 1.00 0.00 H new ATOM 0 HA GLN A 15 0.755 -3.860 -17.153 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.380 -2.164 -14.713 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.241 -3.495 -14.726 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.767 -4.333 -15.932 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.061 -3.639 -14.350 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.286 -6.065 -16.176 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.946 -7.168 -14.839 1.00 0.00 H new ATOM 219 N TYR A 16 -0.170 -0.753 -17.048 1.00 0.00 N ATOM 220 CA TYR A 16 -1.282 0.156 -17.265 1.00 0.00 C ATOM 221 C TYR A 16 -2.384 -0.068 -16.229 1.00 0.00 C ATOM 222 O TYR A 16 -2.733 -1.207 -15.924 1.00 0.00 O ATOM 223 CB TYR A 16 -1.830 -0.175 -18.655 1.00 0.00 C ATOM 224 CG TYR A 16 -2.522 -1.535 -18.744 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.749 -1.727 -18.139 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.920 -2.573 -19.427 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.400 -3.009 -18.222 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.573 -3.854 -19.510 1.00 0.00 C ATOM 229 CZ TYR A 16 -3.780 -4.009 -18.904 1.00 0.00 C ATOM 230 OH TYR A 16 -4.395 -5.219 -18.982 1.00 0.00 O ATOM 0 H TYR A 16 0.746 -0.305 -17.013 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.954 1.192 -17.180 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.537 0.601 -18.949 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.010 -0.148 -19.373 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.220 -0.916 -17.604 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.960 -2.424 -19.899 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.359 -3.173 -17.753 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.114 -4.674 -20.042 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.838 -5.837 -19.500 1.00 0.00 H new ATOM 240 N GLN A 17 -2.903 1.038 -15.716 1.00 0.00 N ATOM 241 CA GLN A 17 -3.958 0.976 -14.719 1.00 0.00 C ATOM 242 C GLN A 17 -3.812 -0.286 -13.867 1.00 0.00 C ATOM 243 O GLN A 17 -4.807 -0.894 -13.475 1.00 0.00 O ATOM 244 CB GLN A 17 -5.338 1.037 -15.377 1.00 0.00 C ATOM 245 CG GLN A 17 -5.831 -0.364 -15.747 1.00 0.00 C ATOM 246 CD GLN A 17 -6.659 -0.333 -17.033 1.00 0.00 C ATOM 247 OE1 GLN A 17 -7.755 -0.862 -17.109 1.00 0.00 O ATOM 248 NE2 GLN A 17 -6.075 0.314 -18.037 1.00 0.00 N ATOM 0 H GLN A 17 -2.613 1.982 -15.972 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.864 1.843 -14.066 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.048 1.509 -14.698 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.291 1.658 -16.271 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.979 -1.031 -15.875 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.432 -0.768 -14.933 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.155 0.735 -17.906 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.547 0.390 -18.938 1.00 0.00 H new ATOM 257 N GLN A 18 -2.563 -0.642 -13.604 1.00 0.00 N ATOM 258 CA GLN A 18 -2.273 -1.821 -12.806 1.00 0.00 C ATOM 259 C GLN A 18 -2.754 -1.620 -11.368 1.00 0.00 C ATOM 260 O GLN A 18 -2.676 -2.535 -10.549 1.00 0.00 O ATOM 261 CB GLN A 18 -0.781 -2.156 -12.844 1.00 0.00 C ATOM 262 CG GLN A 18 -0.539 -3.624 -12.485 1.00 0.00 C ATOM 263 CD GLN A 18 -0.553 -3.827 -10.969 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.343 -2.910 -10.191 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.816 -5.075 -10.592 1.00 0.00 N ATOM 0 H GLN A 18 -1.740 -0.134 -13.930 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.812 -2.667 -13.234 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.384 -1.951 -13.838 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.243 -1.514 -12.147 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.306 -4.246 -12.946 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.420 -3.948 -12.890 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.982 -5.796 -11.294 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.851 -5.312 -9.600 1.00 0.00 H new ATOM 274 N HIS A 19 -3.241 -0.416 -11.103 1.00 0.00 N ATOM 275 CA HIS A 19 -3.733 -0.083 -9.778 1.00 0.00 C ATOM 276 C HIS A 19 -2.829 -0.716 -8.719 1.00 0.00 C ATOM 277 O HIS A 19 -3.311 -1.210 -7.701 1.00 0.00 O ATOM 278 CB HIS A 19 -5.200 -0.490 -9.625 1.00 0.00 C ATOM 279 CG HIS A 19 -5.396 -1.883 -9.077 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.955 -2.127 -7.834 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.104 -3.102 -9.614 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.992 -3.438 -7.642 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.463 -4.040 -8.746 1.00 0.00 N ATOM 0 H HIS A 19 -3.305 0.340 -11.784 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.699 0.997 -9.635 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.697 0.222 -8.966 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.689 -0.421 -10.597 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.656 -3.275 -10.582 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.374 -3.941 -6.766 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.360 -5.046 -8.882 1.00 0.00 H new ATOM 291 N GLY A 20 -1.534 -0.681 -8.997 1.00 0.00 N ATOM 292 CA GLY A 20 -0.557 -1.246 -8.081 1.00 0.00 C ATOM 293 C GLY A 20 0.857 -0.779 -8.431 1.00 0.00 C ATOM 294 O GLY A 20 1.639 -0.438 -7.545 1.00 0.00 O ATOM 0 H GLY A 20 -1.139 -0.271 -9.843 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.798 -0.952 -7.060 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.604 -2.334 -8.119 1.00 0.00 H new ATOM 298 N ARG A 21 1.143 -0.778 -9.724 1.00 0.00 N ATOM 299 CA ARG A 21 2.449 -0.359 -10.202 1.00 0.00 C ATOM 300 C ARG A 21 2.464 1.152 -10.450 1.00 0.00 C ATOM 301 O ARG A 21 3.114 1.898 -9.721 1.00 0.00 O ATOM 302 CB ARG A 21 2.821 -1.084 -11.496 1.00 0.00 C ATOM 303 CG ARG A 21 3.854 -2.182 -11.232 1.00 0.00 C ATOM 304 CD ARG A 21 3.190 -3.560 -11.187 1.00 0.00 C ATOM 305 NE ARG A 21 2.066 -3.549 -10.225 1.00 0.00 N ATOM 306 CZ ARG A 21 1.750 -4.583 -9.417 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.475 -5.723 -9.449 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.725 -4.465 -8.596 1.00 0.00 N ATOM 0 H ARG A 21 0.492 -1.061 -10.456 1.00 0.00 H new ATOM 0 HA ARG A 21 3.180 -0.613 -9.434 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.927 -1.520 -11.942 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.220 -0.369 -12.216 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.615 -2.166 -12.013 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.363 -1.988 -10.288 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.828 -3.831 -12.179 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.920 -4.315 -10.897 1.00 0.00 H new ATOM 0 HE ARG A 21 1.494 -2.707 -10.169 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.267 -5.806 -10.087 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.230 -6.500 -8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.183 -3.601 -8.578 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.474 -5.238 -7.979 1.00 0.00 H new ATOM 321 N ALA A 22 1.738 1.556 -11.482 1.00 0.00 N ATOM 322 CA ALA A 22 1.659 2.963 -11.835 1.00 0.00 C ATOM 323 C ALA A 22 0.680 3.667 -10.893 1.00 0.00 C ATOM 324 O ALA A 22 0.548 4.890 -10.929 1.00 0.00 O ATOM 325 CB ALA A 22 1.254 3.099 -13.304 1.00 0.00 C ATOM 0 H ALA A 22 1.199 0.934 -12.085 1.00 0.00 H new ATOM 0 HA ALA A 22 2.631 3.443 -11.719 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.195 4.155 -13.569 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.997 2.608 -13.933 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.282 2.631 -13.458 1.00 0.00 H new ATOM 331 N LEU A 23 0.019 2.865 -10.072 1.00 0.00 N ATOM 332 CA LEU A 23 -0.944 3.396 -9.121 1.00 0.00 C ATOM 333 C LEU A 23 -2.061 4.114 -9.881 1.00 0.00 C ATOM 334 O LEU A 23 -1.943 4.358 -11.081 1.00 0.00 O ATOM 335 CB LEU A 23 -0.242 4.274 -8.083 1.00 0.00 C ATOM 336 CG LEU A 23 0.179 3.576 -6.789 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.698 3.409 -6.725 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.368 4.312 -5.564 1.00 0.00 C ATOM 0 H LEU A 23 0.131 1.851 -10.045 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.410 2.588 -8.558 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.645 4.708 -8.544 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.905 5.101 -7.827 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.256 2.577 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.970 2.910 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.034 2.809 -7.571 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.174 4.389 -6.764 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.054 3.794 -4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.016 5.332 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.457 4.335 -5.609 1.00 0.00 H new HETATM 350 N NH2 A 224 -3.120 4.433 -9.151 1.00 0.00 N TER 353 NH2 A 224