USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 8 GLN : amide:sc= -2.42 K(o=-7.3,f=-2.8) USER MOD Set 1.2: A 14 GLN : amide:sc= -4.9! K(o=-7.3!,f=-2.8) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.00577 (180deg=-1.32) USER MOD Single : A 6 SER OG : rot -28:sc= 0.563 USER MOD Single : A 13 SER OG : rot 160:sc= -0.0325 USER MOD Single : A 18 THR OG1 : rot -83:sc= 1.04 USER MOD Single : A 19 LYS NZ :NH3+ 140:sc= -0.299 (180deg=-1.33!) USER MOD Single : A 22 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= 0.383 X(o=0.38,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0571 K(o=-0.057,f=-0.96) USER MOD Single : A 27 MET CE :methyl 157:sc= -3! (180deg=-3.45) USER MOD Single : A 29 LYS NZ :NH3+ -141:sc= -0.213 (180deg=-1.68!) USER MOD Single : A 36 SER OG : rot 47:sc= 0.622 USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -0.0665 (180deg=-0.391) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.8 K(o=-1.8,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.493 13.271 11.219 1.00 0.00 N ATOM 2 CA GLY A 1 -10.055 11.908 11.011 1.00 0.00 C ATOM 3 C GLY A 1 -9.222 10.826 11.669 1.00 0.00 C ATOM 4 O GLY A 1 -7.993 10.899 11.676 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.526 13.800 10.324 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.053 13.771 11.938 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.507 13.195 11.540 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.069 11.873 11.409 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.125 11.707 9.942 1.00 0.00 H new ATOM 10 N ARG A 2 -9.893 9.821 12.222 1.00 0.00 N ATOM 11 CA ARG A 2 -9.211 8.718 12.889 1.00 0.00 C ATOM 12 C ARG A 2 -9.782 7.378 12.434 1.00 0.00 C ATOM 13 O ARG A 2 -10.612 6.782 13.120 1.00 0.00 O ATOM 14 CB ARG A 2 -9.338 8.851 14.410 1.00 0.00 C ATOM 15 CG ARG A 2 -8.996 10.237 14.934 1.00 0.00 C ATOM 16 CD ARG A 2 -10.196 11.171 14.874 1.00 0.00 C ATOM 17 NE ARG A 2 -9.804 12.574 14.968 1.00 0.00 N ATOM 18 CZ ARG A 2 -10.660 13.587 14.866 1.00 0.00 C ATOM 19 NH1 ARG A 2 -11.951 13.353 14.667 1.00 0.00 N ATOM 20 NH2 ARG A 2 -10.225 14.836 14.962 1.00 0.00 N ATOM 0 H ARG A 2 -10.910 9.748 12.221 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.156 8.758 12.618 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.358 8.603 14.703 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.683 8.121 14.885 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.645 10.161 15.963 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.178 10.656 14.348 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.736 11.007 13.941 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.882 10.931 15.686 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.819 12.790 15.120 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.290 12.394 14.592 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.605 14.132 14.589 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.233 15.020 15.114 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.882 15.612 14.884 1.00 0.00 H new ATOM 34 N ARG A 3 -9.332 6.909 11.273 1.00 0.00 N ATOM 35 CA ARG A 3 -9.803 5.642 10.726 1.00 0.00 C ATOM 36 C ARG A 3 -8.639 4.784 10.241 1.00 0.00 C ATOM 37 O ARG A 3 -8.301 3.775 10.860 1.00 0.00 O ATOM 38 CB ARG A 3 -10.787 5.891 9.582 1.00 0.00 C ATOM 39 CG ARG A 3 -12.045 6.617 10.024 1.00 0.00 C ATOM 40 CD ARG A 3 -13.015 6.807 8.871 1.00 0.00 C ATOM 41 NE ARG A 3 -14.261 7.427 9.309 1.00 0.00 N ATOM 42 CZ ARG A 3 -15.270 7.716 8.493 1.00 0.00 C ATOM 43 NH1 ARG A 3 -15.181 7.439 7.199 1.00 0.00 N ATOM 44 NH2 ARG A 3 -16.370 8.280 8.972 1.00 0.00 N ATOM 0 H ARG A 3 -8.642 7.388 10.694 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.314 5.101 11.523 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.292 6.475 8.806 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.064 4.936 9.135 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.531 6.053 10.820 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.778 7.589 10.440 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.551 7.426 8.104 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.230 5.841 8.414 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.364 7.652 10.299 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.337 7.003 6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.957 7.662 6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.442 8.492 9.967 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.144 8.502 8.346 1.00 0.00 H new ATOM 58 N ARG A 4 -8.026 5.191 9.133 1.00 0.00 N ATOM 59 CA ARG A 4 -6.901 4.458 8.575 1.00 0.00 C ATOM 60 C ARG A 4 -5.956 5.405 7.843 1.00 0.00 C ATOM 61 O ARG A 4 -4.930 4.982 7.311 1.00 0.00 O ATOM 62 CB ARG A 4 -7.396 3.336 7.655 1.00 0.00 C ATOM 63 CG ARG A 4 -8.005 3.815 6.351 1.00 0.00 C ATOM 64 CD ARG A 4 -6.927 4.084 5.322 1.00 0.00 C ATOM 65 NE ARG A 4 -6.008 2.956 5.195 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.308 1.829 4.553 1.00 0.00 C ATOM 67 NH1 ARG A 4 -7.493 1.688 3.972 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.425 0.843 4.489 1.00 0.00 N ATOM 0 H ARG A 4 -8.291 6.024 8.607 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.343 3.998 9.390 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.561 2.673 7.429 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.137 2.744 8.192 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.698 3.065 5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.582 4.723 6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.389 4.288 4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.370 4.977 5.604 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.085 3.036 5.622 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.176 2.444 4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.720 0.824 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.512 0.946 4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.658 -0.019 3.996 1.00 0.00 H new ATOM 82 N ARG A 5 -6.315 6.689 7.820 1.00 0.00 N ATOM 83 CA ARG A 5 -5.489 7.705 7.178 1.00 0.00 C ATOM 84 C ARG A 5 -4.354 8.089 8.114 1.00 0.00 C ATOM 85 O ARG A 5 -4.109 9.262 8.393 1.00 0.00 O ATOM 86 CB ARG A 5 -6.329 8.932 6.804 1.00 0.00 C ATOM 87 CG ARG A 5 -7.255 9.412 7.913 1.00 0.00 C ATOM 88 CD ARG A 5 -6.721 10.663 8.595 1.00 0.00 C ATOM 89 NE ARG A 5 -6.427 11.727 7.638 1.00 0.00 N ATOM 90 CZ ARG A 5 -6.676 13.014 7.861 1.00 0.00 C ATOM 91 NH1 ARG A 5 -7.229 13.399 9.003 1.00 0.00 N ATOM 92 NH2 ARG A 5 -6.373 13.917 6.939 1.00 0.00 N ATOM 0 H ARG A 5 -7.173 7.047 8.239 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.071 7.301 6.256 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.660 9.746 6.526 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.926 8.696 5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.242 9.617 7.499 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.378 8.620 8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.452 11.020 9.320 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.816 10.415 9.150 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.006 11.467 6.746 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.465 12.707 9.714 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.418 14.387 9.170 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.949 13.625 6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.564 14.904 7.110 1.00 0.00 H new ATOM 106 N SER A 6 -3.660 7.063 8.577 1.00 0.00 N ATOM 107 CA SER A 6 -2.551 7.212 9.508 1.00 0.00 C ATOM 108 C SER A 6 -1.465 6.191 9.199 1.00 0.00 C ATOM 109 O SER A 6 -0.439 6.131 9.877 1.00 0.00 O ATOM 110 CB SER A 6 -3.037 7.044 10.949 1.00 0.00 C ATOM 111 OG SER A 6 -1.978 7.241 11.871 1.00 0.00 O ATOM 0 H SER A 6 -3.851 6.096 8.316 1.00 0.00 H new ATOM 0 HA SER A 6 -2.136 8.213 9.395 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.837 7.756 11.152 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.457 6.047 11.081 1.00 0.00 H new ATOM 0 HG SER A 6 -1.127 6.999 11.449 1.00 0.00 H new ATOM 117 N VAL A 7 -1.703 5.386 8.166 1.00 0.00 N ATOM 118 CA VAL A 7 -0.740 4.383 7.740 1.00 0.00 C ATOM 119 C VAL A 7 -0.771 4.197 6.228 1.00 0.00 C ATOM 120 O VAL A 7 0.268 4.079 5.580 1.00 0.00 O ATOM 121 CB VAL A 7 -0.975 3.026 8.414 1.00 0.00 C ATOM 122 CG1 VAL A 7 -2.262 2.403 7.913 1.00 0.00 C ATOM 123 CG2 VAL A 7 0.198 2.116 8.138 1.00 0.00 C ATOM 0 H VAL A 7 -2.558 5.412 7.610 1.00 0.00 H new ATOM 0 HA VAL A 7 0.239 4.755 8.044 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.066 3.171 9.490 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.414 1.440 8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.099 3.063 8.142 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.200 2.257 6.835 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.031 1.151 8.617 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.303 1.974 7.062 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.108 2.565 8.535 1.00 0.00 H new ATOM 133 N GLN A 8 -1.977 4.168 5.678 1.00 0.00 N ATOM 134 CA GLN A 8 -2.171 4.000 4.248 1.00 0.00 C ATOM 135 C GLN A 8 -2.546 5.333 3.633 1.00 0.00 C ATOM 136 O GLN A 8 -3.726 5.655 3.487 1.00 0.00 O ATOM 137 CB GLN A 8 -3.273 2.985 4.000 1.00 0.00 C ATOM 138 CG GLN A 8 -3.207 2.322 2.632 1.00 0.00 C ATOM 139 CD GLN A 8 -1.875 1.643 2.358 1.00 0.00 C ATOM 140 OE1 GLN A 8 -1.414 1.601 1.217 1.00 0.00 O ATOM 141 NE2 GLN A 8 -1.254 1.094 3.398 1.00 0.00 N ATOM 0 H GLN A 8 -2.843 4.260 6.209 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.248 3.641 3.792 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.223 2.214 4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.239 3.479 4.107 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.006 1.585 2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.390 3.072 1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.669 1.151 4.328 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.362 0.616 3.266 1.00 0.00 H new ATOM 150 N TRP A 9 -1.539 6.103 3.275 1.00 0.00 N ATOM 151 CA TRP A 9 -1.762 7.423 2.716 1.00 0.00 C ATOM 152 C TRP A 9 -0.721 7.794 1.648 1.00 0.00 C ATOM 153 O TRP A 9 -0.761 7.260 0.539 1.00 0.00 O ATOM 154 CB TRP A 9 -1.797 8.435 3.866 1.00 0.00 C ATOM 155 CG TRP A 9 -1.036 8.007 5.093 1.00 0.00 C ATOM 156 CD1 TRP A 9 -1.434 8.181 6.373 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.225 7.325 5.170 1.00 0.00 C ATOM 158 NE1 TRP A 9 -0.498 7.694 7.238 1.00 0.00 N ATOM 159 CE2 TRP A 9 0.528 7.158 6.530 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.126 6.850 4.234 1.00 0.00 C ATOM 161 CZ2 TRP A 9 1.691 6.537 6.971 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.272 6.227 4.666 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.552 6.075 6.023 1.00 0.00 C ATOM 0 H TRP A 9 -0.558 5.839 3.361 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.719 7.433 2.194 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.390 9.383 3.513 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.836 8.617 4.142 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.364 8.642 6.670 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.560 7.728 8.256 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.931 6.967 3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.903 6.425 8.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.972 5.846 3.937 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.465 5.584 6.327 1.00 0.00 H new ATOM 174 N CYS A 10 0.200 8.708 1.973 1.00 0.00 N ATOM 175 CA CYS A 10 1.234 9.128 1.024 1.00 0.00 C ATOM 176 C CYS A 10 1.931 7.910 0.427 1.00 0.00 C ATOM 177 O CYS A 10 2.441 7.953 -0.689 1.00 0.00 O ATOM 178 CB CYS A 10 2.239 10.046 1.723 1.00 0.00 C ATOM 179 SG CYS A 10 3.931 9.994 1.049 1.00 0.00 S ATOM 0 H CYS A 10 0.250 9.168 2.882 1.00 0.00 H new ATOM 0 HA CYS A 10 0.768 9.682 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.873 11.071 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.277 9.780 2.779 1.00 0.00 H new ATOM 184 N ALA A 11 1.953 6.842 1.214 1.00 0.00 N ATOM 185 CA ALA A 11 2.526 5.562 0.828 1.00 0.00 C ATOM 186 C ALA A 11 1.952 5.077 -0.500 1.00 0.00 C ATOM 187 O ALA A 11 1.076 4.213 -0.534 1.00 0.00 O ATOM 188 CB ALA A 11 2.239 4.546 1.926 1.00 0.00 C ATOM 0 H ALA A 11 1.565 6.843 2.157 1.00 0.00 H new ATOM 0 HA ALA A 11 3.602 5.680 0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.664 3.581 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.686 4.884 2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.161 4.445 2.055 1.00 0.00 H new ATOM 194 N VAL A 12 2.453 5.646 -1.585 1.00 0.00 N ATOM 195 CA VAL A 12 2.001 5.286 -2.926 1.00 0.00 C ATOM 196 C VAL A 12 2.217 3.799 -3.206 1.00 0.00 C ATOM 197 O VAL A 12 1.616 3.238 -4.123 1.00 0.00 O ATOM 198 CB VAL A 12 2.733 6.108 -4.007 1.00 0.00 C ATOM 199 CG1 VAL A 12 2.106 5.882 -5.375 1.00 0.00 C ATOM 200 CG2 VAL A 12 2.730 7.587 -3.652 1.00 0.00 C ATOM 0 H VAL A 12 3.177 6.364 -1.566 1.00 0.00 H new ATOM 0 HA VAL A 12 0.935 5.509 -2.966 1.00 0.00 H new ATOM 0 HB VAL A 12 3.768 5.769 -4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.639 6.472 -6.121 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.170 4.825 -5.634 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.060 6.187 -5.351 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.251 8.148 -4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.702 7.941 -3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.235 7.733 -2.697 1.00 0.00 H new ATOM 210 N SER A 13 3.069 3.162 -2.408 1.00 0.00 N ATOM 211 CA SER A 13 3.363 1.743 -2.585 1.00 0.00 C ATOM 212 C SER A 13 2.456 0.871 -1.721 1.00 0.00 C ATOM 213 O SER A 13 2.563 0.866 -0.494 1.00 0.00 O ATOM 214 CB SER A 13 4.829 1.461 -2.251 1.00 0.00 C ATOM 215 OG SER A 13 5.148 0.097 -2.466 1.00 0.00 O ATOM 0 H SER A 13 3.567 3.604 -1.635 1.00 0.00 H new ATOM 0 HA SER A 13 3.175 1.494 -3.629 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.473 2.090 -2.866 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.026 1.724 -1.212 1.00 0.00 H new ATOM 0 HG SER A 13 6.118 -0.001 -2.561 1.00 0.00 H new ATOM 221 N GLN A 14 1.563 0.134 -2.377 1.00 0.00 N ATOM 222 CA GLN A 14 0.633 -0.754 -1.685 1.00 0.00 C ATOM 223 C GLN A 14 1.279 -2.104 -1.366 1.00 0.00 C ATOM 224 O GLN A 14 1.063 -2.652 -0.288 1.00 0.00 O ATOM 225 CB GLN A 14 -0.625 -0.987 -2.530 1.00 0.00 C ATOM 226 CG GLN A 14 -1.104 0.247 -3.276 1.00 0.00 C ATOM 227 CD GLN A 14 -1.224 1.456 -2.376 1.00 0.00 C ATOM 228 OE1 GLN A 14 -2.284 1.732 -1.814 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.126 2.181 -2.233 1.00 0.00 N ATOM 0 H GLN A 14 1.464 0.135 -3.392 1.00 0.00 H new ATOM 0 HA GLN A 14 0.360 -0.266 -0.750 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.425 -1.780 -3.251 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.426 -1.341 -1.881 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.411 0.469 -4.087 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.072 0.039 -3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.729 1.912 -2.719 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.135 3.008 -1.636 1.00 0.00 H new ATOM 238 N PRO A 15 2.088 -2.664 -2.293 1.00 0.00 N ATOM 239 CA PRO A 15 2.736 -3.965 -2.090 1.00 0.00 C ATOM 240 C PRO A 15 3.753 -3.926 -0.958 1.00 0.00 C ATOM 241 O PRO A 15 4.116 -4.960 -0.397 1.00 0.00 O ATOM 242 CB PRO A 15 3.429 -4.242 -3.433 1.00 0.00 C ATOM 243 CG PRO A 15 2.801 -3.291 -4.396 1.00 0.00 C ATOM 244 CD PRO A 15 2.450 -2.083 -3.594 1.00 0.00 C ATOM 0 HA PRO A 15 2.021 -4.737 -1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.505 -4.080 -3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.282 -5.276 -3.747 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.489 -3.039 -5.204 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.915 -3.727 -4.856 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.289 -1.392 -3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.622 -1.528 -4.036 1.00 0.00 H new ATOM 252 N GLU A 16 4.208 -2.723 -0.630 1.00 0.00 N ATOM 253 CA GLU A 16 5.182 -2.536 0.440 1.00 0.00 C ATOM 254 C GLU A 16 4.489 -2.486 1.798 1.00 0.00 C ATOM 255 O GLU A 16 4.907 -3.153 2.744 1.00 0.00 O ATOM 256 CB GLU A 16 5.976 -1.250 0.213 1.00 0.00 C ATOM 257 CG GLU A 16 7.081 -1.031 1.232 1.00 0.00 C ATOM 258 CD GLU A 16 8.179 -2.070 1.132 1.00 0.00 C ATOM 259 OE1 GLU A 16 8.054 -3.131 1.779 1.00 0.00 O ATOM 260 OE2 GLU A 16 9.165 -1.825 0.404 1.00 0.00 O ATOM 0 H GLU A 16 3.918 -1.860 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 16 5.867 -3.384 0.431 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.413 -1.274 -0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.293 -0.401 0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.510 -0.039 1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.655 -1.053 2.235 1.00 0.00 H new ATOM 267 N ALA A 17 3.428 -1.691 1.885 1.00 0.00 N ATOM 268 CA ALA A 17 2.674 -1.555 3.124 1.00 0.00 C ATOM 269 C ALA A 17 1.891 -2.826 3.431 1.00 0.00 C ATOM 270 O ALA A 17 1.937 -3.336 4.549 1.00 0.00 O ATOM 271 CB ALA A 17 1.738 -0.359 3.041 1.00 0.00 C ATOM 0 H ALA A 17 3.071 -1.131 1.111 1.00 0.00 H new ATOM 0 HA ALA A 17 3.381 -1.392 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.180 -0.268 3.973 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.320 0.548 2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.042 -0.498 2.214 1.00 0.00 H new ATOM 277 N THR A 18 1.173 -3.335 2.430 1.00 0.00 N ATOM 278 CA THR A 18 0.387 -4.549 2.603 1.00 0.00 C ATOM 279 C THR A 18 1.237 -5.668 3.159 1.00 0.00 C ATOM 280 O THR A 18 0.886 -6.256 4.167 1.00 0.00 O ATOM 281 CB THR A 18 -0.248 -5.044 1.299 1.00 0.00 C ATOM 282 OG1 THR A 18 0.744 -5.152 0.272 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.365 -4.119 0.847 1.00 0.00 C ATOM 0 H THR A 18 1.121 -2.926 1.497 1.00 0.00 H new ATOM 0 HA THR A 18 -0.409 -4.283 3.299 1.00 0.00 H new ATOM 0 HB THR A 18 -0.676 -6.029 1.487 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.884 -4.275 -0.142 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.796 -4.496 -0.080 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.137 -4.078 1.616 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.964 -3.119 0.681 1.00 0.00 H new ATOM 291 N LYS A 19 2.333 -5.985 2.474 1.00 0.00 N ATOM 292 CA LYS A 19 3.231 -7.030 2.930 1.00 0.00 C ATOM 293 C LYS A 19 3.527 -6.868 4.410 1.00 0.00 C ATOM 294 O LYS A 19 3.192 -7.723 5.212 1.00 0.00 O ATOM 295 CB LYS A 19 4.537 -7.005 2.133 1.00 0.00 C ATOM 296 CG LYS A 19 5.175 -8.374 2.002 1.00 0.00 C ATOM 297 CD LYS A 19 4.258 -9.323 1.254 1.00 0.00 C ATOM 298 CE LYS A 19 4.424 -9.189 -0.247 1.00 0.00 C ATOM 299 NZ LYS A 19 5.852 -9.286 -0.662 1.00 0.00 N ATOM 0 H LYS A 19 2.616 -5.532 1.605 1.00 0.00 H new ATOM 0 HA LYS A 19 2.741 -7.991 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.342 -6.604 1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.240 -6.327 2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.126 -8.289 1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.393 -8.775 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.471 -10.349 1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.222 -9.120 1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.848 -9.968 -0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.016 -8.232 -0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.922 -9.841 -1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.232 -8.332 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.401 -9.753 0.088 1.00 0.00 H new ATOM 313 N CYS A 20 4.114 -5.743 4.776 1.00 0.00 N ATOM 314 CA CYS A 20 4.452 -5.479 6.170 1.00 0.00 C ATOM 315 C CYS A 20 3.186 -5.418 7.047 1.00 0.00 C ATOM 316 O CYS A 20 3.248 -5.011 8.208 1.00 0.00 O ATOM 317 CB CYS A 20 5.208 -4.150 6.257 1.00 0.00 C ATOM 318 SG CYS A 20 6.734 -4.189 7.256 1.00 0.00 S ATOM 0 H CYS A 20 4.368 -4.995 4.130 1.00 0.00 H new ATOM 0 HA CYS A 20 5.078 -6.292 6.539 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.462 -3.828 5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.539 -3.396 6.673 1.00 0.00 H new ATOM 323 N PHE A 21 2.046 -5.822 6.480 1.00 0.00 N ATOM 324 CA PHE A 21 0.764 -5.810 7.183 1.00 0.00 C ATOM 325 C PHE A 21 0.105 -7.188 7.107 1.00 0.00 C ATOM 326 O PHE A 21 -0.589 -7.614 8.031 1.00 0.00 O ATOM 327 CB PHE A 21 -0.154 -4.762 6.547 1.00 0.00 C ATOM 328 CG PHE A 21 -1.112 -4.112 7.503 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.008 -4.869 8.242 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.117 -2.736 7.656 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.890 -4.264 9.117 1.00 0.00 C ATOM 332 CE2 PHE A 21 -1.995 -2.124 8.531 1.00 0.00 C ATOM 333 CZ PHE A 21 -2.883 -2.889 9.262 1.00 0.00 C ATOM 0 H PHE A 21 1.988 -6.166 5.522 1.00 0.00 H new ATOM 0 HA PHE A 21 0.934 -5.561 8.230 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.462 -3.989 6.087 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.723 -5.234 5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.017 -5.943 8.133 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.426 -2.133 7.085 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.584 -4.864 9.687 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.987 -1.050 8.643 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.571 -2.414 9.946 1.00 0.00 H new ATOM 343 N GLN A 22 0.341 -7.875 5.994 1.00 0.00 N ATOM 344 CA GLN A 22 -0.203 -9.205 5.765 1.00 0.00 C ATOM 345 C GLN A 22 0.852 -10.213 6.171 1.00 0.00 C ATOM 346 O GLN A 22 0.561 -11.225 6.808 1.00 0.00 O ATOM 347 CB GLN A 22 -0.588 -9.379 4.293 1.00 0.00 C ATOM 348 CG GLN A 22 -1.642 -8.389 3.819 1.00 0.00 C ATOM 349 CD GLN A 22 -2.035 -8.598 2.369 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.396 -7.650 1.671 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.971 -9.843 1.908 1.00 0.00 N ATOM 0 H GLN A 22 0.915 -7.524 5.227 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.107 -9.354 6.356 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.305 -9.270 3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.958 -10.393 4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.528 -8.480 4.447 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.264 -7.375 3.946 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.666 -10.599 2.521 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.227 -10.043 0.941 1.00 0.00 H new ATOM 360 N TRP A 23 2.086 -9.920 5.770 1.00 0.00 N ATOM 361 CA TRP A 23 3.226 -10.735 6.138 1.00 0.00 C ATOM 362 C TRP A 23 3.276 -10.814 7.645 1.00 0.00 C ATOM 363 O TRP A 23 3.649 -11.826 8.210 1.00 0.00 O ATOM 364 CB TRP A 23 4.533 -10.113 5.624 1.00 0.00 C ATOM 365 CG TRP A 23 5.761 -10.629 6.299 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.602 -11.591 5.851 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.277 -10.194 7.542 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.620 -11.789 6.755 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.437 -10.938 7.805 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.861 -9.248 8.457 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.185 -10.756 8.957 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.593 -9.066 9.596 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.750 -9.815 9.844 1.00 0.00 C ATOM 0 H TRP A 23 2.317 -9.116 5.186 1.00 0.00 H new ATOM 0 HA TRP A 23 3.121 -11.725 5.695 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.615 -10.299 4.553 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.485 -9.032 5.757 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.490 -12.125 4.919 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.383 -12.459 6.657 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.972 -8.662 8.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.077 -11.336 9.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.273 -8.330 10.319 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.308 -9.645 10.753 1.00 0.00 H new ATOM 384 N GLN A 24 2.923 -9.709 8.287 1.00 0.00 N ATOM 385 CA GLN A 24 2.925 -9.648 9.734 1.00 0.00 C ATOM 386 C GLN A 24 1.796 -10.496 10.307 1.00 0.00 C ATOM 387 O GLN A 24 1.840 -10.919 11.461 1.00 0.00 O ATOM 388 CB GLN A 24 2.805 -8.197 10.204 1.00 0.00 C ATOM 389 CG GLN A 24 3.191 -7.999 11.661 1.00 0.00 C ATOM 390 CD GLN A 24 3.075 -6.555 12.104 1.00 0.00 C ATOM 391 OE1 GLN A 24 2.021 -6.117 12.568 1.00 0.00 O ATOM 392 NE2 GLN A 24 4.162 -5.805 11.965 1.00 0.00 N ATOM 0 H GLN A 24 2.633 -8.847 7.826 1.00 0.00 H new ATOM 0 HA GLN A 24 3.870 -10.051 10.098 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.439 -7.567 9.579 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.779 -7.860 10.059 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.553 -8.620 12.290 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.215 -8.340 11.811 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.014 -6.209 11.576 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.145 -4.825 12.247 1.00 0.00 H new ATOM 401 N ARG A 25 0.785 -10.739 9.479 1.00 0.00 N ATOM 402 CA ARG A 25 -0.366 -11.542 9.873 1.00 0.00 C ATOM 403 C ARG A 25 -0.246 -12.960 9.336 1.00 0.00 C ATOM 404 O ARG A 25 -1.133 -13.792 9.531 1.00 0.00 O ATOM 405 CB ARG A 25 -1.647 -10.886 9.367 1.00 0.00 C ATOM 406 CG ARG A 25 -2.082 -9.697 10.203 1.00 0.00 C ATOM 407 CD ARG A 25 -3.580 -9.486 10.118 1.00 0.00 C ATOM 408 NE ARG A 25 -4.015 -9.170 8.760 1.00 0.00 N ATOM 409 CZ ARG A 25 -5.288 -9.127 8.384 1.00 0.00 C ATOM 410 NH1 ARG A 25 -6.252 -9.383 9.259 1.00 0.00 N ATOM 411 NH2 ARG A 25 -5.602 -8.830 7.130 1.00 0.00 N ATOM 0 H ARG A 25 0.741 -10.387 8.523 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.399 -11.597 10.961 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.499 -10.562 8.337 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.447 -11.626 9.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.793 -9.854 11.242 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.566 -8.800 9.861 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.092 -10.385 10.462 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.870 -8.677 10.788 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.300 -8.971 8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.017 -9.614 10.224 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.229 -9.349 8.966 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.865 -8.634 6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.580 -8.798 6.843 1.00 0.00 H new ATOM 425 N ASN A 26 0.860 -13.220 8.658 1.00 0.00 N ATOM 426 CA ASN A 26 1.133 -14.534 8.097 1.00 0.00 C ATOM 427 C ASN A 26 2.374 -15.115 8.751 1.00 0.00 C ATOM 428 O ASN A 26 2.445 -16.301 9.051 1.00 0.00 O ATOM 429 CB ASN A 26 1.340 -14.424 6.586 1.00 0.00 C ATOM 430 CG ASN A 26 0.062 -14.061 5.853 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.037 -14.401 6.290 1.00 0.00 O ATOM 432 ND2 ASN A 26 0.201 -13.367 4.729 1.00 0.00 N ATOM 0 H ASN A 26 1.591 -12.530 8.481 1.00 0.00 H new ATOM 0 HA ASN A 26 0.285 -15.191 8.287 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.101 -13.671 6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.718 -15.372 6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.623 -13.095 4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.131 -13.106 4.403 1.00 0.00 H new ATOM 439 N MET A 27 3.328 -14.233 8.992 1.00 0.00 N ATOM 440 CA MET A 27 4.602 -14.578 9.604 1.00 0.00 C ATOM 441 C MET A 27 4.401 -15.248 10.958 1.00 0.00 C ATOM 442 O MET A 27 5.319 -15.859 11.505 1.00 0.00 O ATOM 443 CB MET A 27 5.438 -13.304 9.751 1.00 0.00 C ATOM 444 CG MET A 27 6.727 -13.484 10.520 1.00 0.00 C ATOM 445 SD MET A 27 6.540 -13.107 12.274 1.00 0.00 S ATOM 446 CE MET A 27 8.065 -13.773 12.934 1.00 0.00 C ATOM 0 H MET A 27 3.240 -13.242 8.765 1.00 0.00 H new ATOM 0 HA MET A 27 5.124 -15.291 8.966 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.673 -12.922 8.757 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.835 -12.545 10.250 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.074 -14.511 10.407 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.495 -12.839 10.092 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.297 -13.283 13.880 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.953 -14.845 13.098 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.875 -13.597 12.226 1.00 0.00 H new ATOM 456 N ARG A 28 3.191 -15.142 11.491 1.00 0.00 N ATOM 457 CA ARG A 28 2.881 -15.745 12.777 1.00 0.00 C ATOM 458 C ARG A 28 2.874 -17.259 12.645 1.00 0.00 C ATOM 459 O ARG A 28 3.139 -17.982 13.607 1.00 0.00 O ATOM 460 CB ARG A 28 1.531 -15.240 13.296 1.00 0.00 C ATOM 461 CG ARG A 28 0.345 -15.678 12.454 1.00 0.00 C ATOM 462 CD ARG A 28 -0.276 -16.959 12.989 1.00 0.00 C ATOM 463 NE ARG A 28 -1.254 -17.516 12.061 1.00 0.00 N ATOM 464 CZ ARG A 28 -2.339 -18.184 12.445 1.00 0.00 C ATOM 465 NH1 ARG A 28 -2.581 -18.378 13.734 1.00 0.00 N ATOM 466 NH2 ARG A 28 -3.181 -18.661 11.539 1.00 0.00 N ATOM 0 H ARG A 28 2.413 -14.647 11.055 1.00 0.00 H new ATOM 0 HA ARG A 28 3.647 -15.458 13.498 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.390 -15.594 14.317 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.553 -14.151 13.337 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.405 -14.887 12.441 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.666 -15.831 11.424 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.508 -17.693 13.174 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.757 -16.758 13.946 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.097 -17.386 11.061 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.935 -18.015 14.435 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.414 -18.890 14.025 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.998 -18.516 10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.012 -19.173 11.835 1.00 0.00 H new ATOM 480 N LYS A 29 2.565 -17.732 11.440 1.00 0.00 N ATOM 481 CA LYS A 29 2.529 -19.168 11.173 1.00 0.00 C ATOM 482 C LYS A 29 3.618 -19.607 10.185 1.00 0.00 C ATOM 483 O LYS A 29 3.863 -20.804 10.031 1.00 0.00 O ATOM 484 CB LYS A 29 1.144 -19.581 10.659 1.00 0.00 C ATOM 485 CG LYS A 29 0.602 -18.704 9.539 1.00 0.00 C ATOM 486 CD LYS A 29 1.122 -19.133 8.174 1.00 0.00 C ATOM 487 CE LYS A 29 0.595 -20.503 7.775 1.00 0.00 C ATOM 488 NZ LYS A 29 1.001 -20.874 6.390 1.00 0.00 N ATOM 0 H LYS A 29 2.337 -17.146 10.637 1.00 0.00 H new ATOM 0 HA LYS A 29 2.729 -19.675 12.117 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.193 -20.611 10.306 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.441 -19.562 11.491 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.487 -18.746 9.541 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.882 -17.667 9.724 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.827 -18.398 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.212 -19.153 8.190 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.966 -21.252 8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.493 -20.509 7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.214 -21.362 5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.246 -20.015 5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.827 -21.505 6.428 1.00 0.00 H new ATOM 502 N VAL A 30 4.272 -18.652 9.516 1.00 0.00 N ATOM 503 CA VAL A 30 5.326 -18.995 8.558 1.00 0.00 C ATOM 504 C VAL A 30 6.655 -18.313 8.849 1.00 0.00 C ATOM 505 O VAL A 30 7.450 -18.792 9.658 1.00 0.00 O ATOM 506 CB VAL A 30 4.950 -18.641 7.123 1.00 0.00 C ATOM 507 CG1 VAL A 30 4.273 -19.810 6.450 1.00 0.00 C ATOM 508 CG2 VAL A 30 4.058 -17.428 7.097 1.00 0.00 C ATOM 0 H VAL A 30 4.094 -17.653 9.617 1.00 0.00 H new ATOM 0 HA VAL A 30 5.435 -20.074 8.671 1.00 0.00 H new ATOM 0 HB VAL A 30 5.863 -18.410 6.574 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.012 -19.539 5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.950 -20.665 6.438 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.368 -20.071 6.999 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.799 -17.189 6.066 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.148 -17.633 7.661 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.580 -16.583 7.545 1.00 0.00 H new ATOM 518 N ARG A 31 6.881 -17.191 8.160 1.00 0.00 N ATOM 519 CA ARG A 31 8.108 -16.421 8.297 1.00 0.00 C ATOM 520 C ARG A 31 8.512 -16.301 9.753 1.00 0.00 C ATOM 521 O ARG A 31 7.676 -16.403 10.650 1.00 0.00 O ATOM 522 CB ARG A 31 7.931 -15.036 7.681 1.00 0.00 C ATOM 523 CG ARG A 31 7.804 -15.060 6.169 1.00 0.00 C ATOM 524 CD ARG A 31 9.086 -15.539 5.506 1.00 0.00 C ATOM 525 NE ARG A 31 8.943 -15.652 4.056 1.00 0.00 N ATOM 526 CZ ARG A 31 9.894 -16.121 3.255 1.00 0.00 C ATOM 527 NH1 ARG A 31 11.058 -16.510 3.757 1.00 0.00 N ATOM 528 NH2 ARG A 31 9.681 -16.201 1.949 1.00 0.00 N ATOM 0 H ARG A 31 6.216 -16.796 7.494 1.00 0.00 H new ATOM 0 HA ARG A 31 8.902 -16.946 7.766 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.042 -14.569 8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.781 -14.413 7.957 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.980 -15.714 5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.559 -14.061 5.808 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.895 -14.846 5.738 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.368 -16.507 5.919 1.00 0.00 H new ATOM 0 HE ARG A 31 8.063 -15.354 3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.226 -16.450 4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.785 -16.869 3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.787 -15.903 1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.411 -16.561 1.334 1.00 0.00 H new ATOM 542 N GLY A 32 9.796 -16.103 9.990 1.00 0.00 N ATOM 543 CA GLY A 32 10.263 -16.000 11.348 1.00 0.00 C ATOM 544 C GLY A 32 10.913 -14.667 11.748 1.00 0.00 C ATOM 545 O GLY A 32 11.201 -14.486 12.931 1.00 0.00 O ATOM 0 H GLY A 32 10.516 -16.013 9.273 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.420 -16.182 12.014 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.985 -16.798 11.522 1.00 0.00 H new ATOM 549 N PRO A 33 11.169 -13.697 10.831 1.00 0.00 N ATOM 550 CA PRO A 33 11.794 -12.429 11.213 1.00 0.00 C ATOM 551 C PRO A 33 10.785 -11.396 11.711 1.00 0.00 C ATOM 552 O PRO A 33 9.603 -11.474 11.388 1.00 0.00 O ATOM 553 CB PRO A 33 12.421 -11.966 9.904 1.00 0.00 C ATOM 554 CG PRO A 33 11.468 -12.438 8.863 1.00 0.00 C ATOM 555 CD PRO A 33 10.894 -13.735 9.378 1.00 0.00 C ATOM 0 HA PRO A 33 12.496 -12.548 12.038 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.537 -10.882 9.878 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.413 -12.396 9.762 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.681 -11.703 8.694 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.975 -12.587 7.910 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.825 -13.806 9.176 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.366 -14.596 8.905 1.00 0.00 H new ATOM 563 N PRO A 34 11.239 -10.423 12.525 1.00 0.00 N ATOM 564 CA PRO A 34 10.389 -9.363 13.048 1.00 0.00 C ATOM 565 C PRO A 34 10.455 -8.108 12.180 1.00 0.00 C ATOM 566 O PRO A 34 11.512 -7.488 12.058 1.00 0.00 O ATOM 567 CB PRO A 34 11.006 -9.103 14.418 1.00 0.00 C ATOM 568 CG PRO A 34 12.467 -9.402 14.251 1.00 0.00 C ATOM 569 CD PRO A 34 12.614 -10.288 13.030 1.00 0.00 C ATOM 0 HA PRO A 34 9.333 -9.633 13.078 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.848 -8.071 14.732 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.558 -9.741 15.180 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.035 -8.480 14.126 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.860 -9.901 15.137 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.271 -9.837 12.286 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.042 -11.257 13.288 1.00 0.00 H new ATOM 577 N VAL A 35 9.328 -7.732 11.577 1.00 0.00 N ATOM 578 CA VAL A 35 9.293 -6.558 10.713 1.00 0.00 C ATOM 579 C VAL A 35 8.031 -5.728 10.924 1.00 0.00 C ATOM 580 O VAL A 35 6.913 -6.218 10.774 1.00 0.00 O ATOM 581 CB VAL A 35 9.376 -6.944 9.222 1.00 0.00 C ATOM 582 CG1 VAL A 35 9.553 -5.704 8.359 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.507 -7.931 8.980 1.00 0.00 C ATOM 0 H VAL A 35 8.437 -8.219 11.671 1.00 0.00 H new ATOM 0 HA VAL A 35 10.165 -5.964 10.987 1.00 0.00 H new ATOM 0 HB VAL A 35 8.440 -7.427 8.943 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.610 -5.996 7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.705 -5.035 8.504 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.472 -5.191 8.643 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.545 -8.188 7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.453 -7.480 9.278 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.334 -8.833 9.566 1.00 0.00 H new ATOM 593 N SER A 36 8.234 -4.466 11.272 1.00 0.00 N ATOM 594 CA SER A 36 7.138 -3.528 11.478 1.00 0.00 C ATOM 595 C SER A 36 7.375 -2.289 10.625 1.00 0.00 C ATOM 596 O SER A 36 8.008 -1.330 11.070 1.00 0.00 O ATOM 597 CB SER A 36 7.032 -3.138 12.952 1.00 0.00 C ATOM 598 OG SER A 36 8.264 -2.635 13.439 1.00 0.00 O ATOM 0 H SER A 36 9.159 -4.063 11.419 1.00 0.00 H new ATOM 0 HA SER A 36 6.202 -4.003 11.184 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.254 -2.385 13.077 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.733 -4.006 13.540 1.00 0.00 H new ATOM 0 HG SER A 36 8.626 -1.983 12.803 1.00 0.00 H new ATOM 604 N CYS A 37 6.865 -2.311 9.399 1.00 0.00 N ATOM 605 CA CYS A 37 7.064 -1.198 8.481 1.00 0.00 C ATOM 606 C CYS A 37 5.811 -0.874 7.671 1.00 0.00 C ATOM 607 O CYS A 37 5.620 -1.378 6.567 1.00 0.00 O ATOM 608 CB CYS A 37 8.235 -1.499 7.543 1.00 0.00 C ATOM 609 SG CYS A 37 7.954 -2.841 6.326 1.00 0.00 S ATOM 0 H CYS A 37 6.315 -3.082 9.020 1.00 0.00 H new ATOM 0 HA CYS A 37 7.290 -0.318 9.084 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.485 -0.588 7.000 1.00 0.00 H new ATOM 0 HB3 CYS A 37 9.104 -1.758 8.148 1.00 0.00 H new ATOM 614 N ILE A 38 4.969 -0.008 8.214 1.00 0.00 N ATOM 615 CA ILE A 38 3.745 0.383 7.531 1.00 0.00 C ATOM 616 C ILE A 38 3.420 1.849 7.778 1.00 0.00 C ATOM 617 O ILE A 38 3.225 2.619 6.838 1.00 0.00 O ATOM 618 CB ILE A 38 2.551 -0.491 7.961 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.784 -1.073 9.358 1.00 0.00 C ATOM 620 CG2 ILE A 38 2.318 -1.602 6.949 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.566 -1.758 9.940 1.00 0.00 C ATOM 0 H ILE A 38 5.110 0.436 9.122 1.00 0.00 H new ATOM 0 HA ILE A 38 3.917 0.234 6.465 1.00 0.00 H new ATOM 0 HB ILE A 38 1.660 0.135 7.998 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.605 -1.788 9.312 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.095 -0.272 10.029 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.472 -2.211 7.266 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.106 -1.166 5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.209 -2.226 6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.805 -2.146 10.930 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.748 -1.041 10.018 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.266 -2.581 9.291 1.00 0.00 H new ATOM 633 N LYS A 39 3.362 2.229 9.044 1.00 0.00 N ATOM 634 CA LYS A 39 3.068 3.611 9.409 1.00 0.00 C ATOM 635 C LYS A 39 4.359 4.374 9.682 1.00 0.00 C ATOM 636 O LYS A 39 4.409 5.250 10.546 1.00 0.00 O ATOM 637 CB LYS A 39 2.132 3.679 10.624 1.00 0.00 C ATOM 638 CG LYS A 39 2.674 2.991 11.869 1.00 0.00 C ATOM 639 CD LYS A 39 2.353 1.505 11.875 1.00 0.00 C ATOM 640 CE LYS A 39 2.754 0.852 13.188 1.00 0.00 C ATOM 641 NZ LYS A 39 2.018 1.431 14.345 1.00 0.00 N ATOM 0 H LYS A 39 3.514 1.604 9.836 1.00 0.00 H new ATOM 0 HA LYS A 39 2.556 4.080 8.569 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.934 4.725 10.858 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.177 3.225 10.359 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.754 3.130 11.921 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.249 3.459 12.757 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.285 1.362 11.708 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.873 1.016 11.051 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.560 -0.219 13.134 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.826 0.975 13.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.064 0.774 15.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.451 2.338 14.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.024 1.586 14.082 1.00 0.00 H new ATOM 655 N ARG A 40 5.402 4.029 8.931 1.00 0.00 N ATOM 656 CA ARG A 40 6.703 4.672 9.075 1.00 0.00 C ATOM 657 C ARG A 40 6.774 5.924 8.209 1.00 0.00 C ATOM 658 O ARG A 40 5.754 6.558 7.938 1.00 0.00 O ATOM 659 CB ARG A 40 7.818 3.701 8.683 1.00 0.00 C ATOM 660 CG ARG A 40 7.513 2.253 9.022 1.00 0.00 C ATOM 661 CD ARG A 40 7.301 2.054 10.515 1.00 0.00 C ATOM 662 NE ARG A 40 8.461 2.472 11.297 1.00 0.00 N ATOM 663 CZ ARG A 40 8.451 2.601 12.620 1.00 0.00 C ATOM 664 NH1 ARG A 40 7.343 2.353 13.306 1.00 0.00 N ATOM 665 NH2 ARG A 40 9.550 2.980 13.259 1.00 0.00 N ATOM 0 H ARG A 40 5.370 3.304 8.214 1.00 0.00 H new ATOM 0 HA ARG A 40 6.835 4.959 10.118 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.000 3.784 7.611 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.739 3.997 9.186 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.621 1.934 8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.334 1.620 8.684 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.426 2.620 10.835 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.091 1.003 10.714 1.00 0.00 H new ATOM 0 HE ARG A 40 9.328 2.677 10.800 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.496 2.062 12.818 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.339 2.453 14.321 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.404 3.173 12.735 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.541 3.079 14.274 1.00 0.00 H new ATOM 679 N ASP A 41 7.980 6.280 7.776 1.00 0.00 N ATOM 680 CA ASP A 41 8.169 7.460 6.954 1.00 0.00 C ATOM 681 C ASP A 41 9.312 7.249 5.969 1.00 0.00 C ATOM 682 O ASP A 41 9.905 8.204 5.468 1.00 0.00 O ATOM 683 CB ASP A 41 8.433 8.679 7.836 1.00 0.00 C ATOM 684 CG ASP A 41 8.384 9.982 7.062 1.00 0.00 C ATOM 685 OD1 ASP A 41 7.265 10.456 6.771 1.00 0.00 O ATOM 686 OD2 ASP A 41 9.462 10.529 6.748 1.00 0.00 O ATOM 0 H ASP A 41 8.836 5.766 7.983 1.00 0.00 H new ATOM 0 HA ASP A 41 7.258 7.637 6.382 1.00 0.00 H new ATOM 0 HB2 ASP A 41 7.695 8.709 8.638 1.00 0.00 H new ATOM 0 HB3 ASP A 41 9.411 8.577 8.307 1.00 0.00 H new ATOM 691 N SER A 42 9.616 5.984 5.704 1.00 0.00 N ATOM 692 CA SER A 42 10.680 5.621 4.780 1.00 0.00 C ATOM 693 C SER A 42 10.464 6.294 3.428 1.00 0.00 C ATOM 694 O SER A 42 9.388 6.824 3.161 1.00 0.00 O ATOM 695 CB SER A 42 10.715 4.100 4.607 1.00 0.00 C ATOM 696 OG SER A 42 11.188 3.463 5.781 1.00 0.00 O ATOM 0 H SER A 42 9.135 5.187 6.121 1.00 0.00 H new ATOM 0 HA SER A 42 11.632 5.960 5.188 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.716 3.735 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.358 3.841 3.765 1.00 0.00 H new ATOM 0 HG SER A 42 11.199 2.493 5.645 1.00 0.00 H new ATOM 702 N PRO A 43 11.487 6.295 2.555 1.00 0.00 N ATOM 703 CA PRO A 43 11.379 6.900 1.225 1.00 0.00 C ATOM 704 C PRO A 43 10.320 6.223 0.353 1.00 0.00 C ATOM 705 O PRO A 43 10.267 6.452 -0.857 1.00 0.00 O ATOM 706 CB PRO A 43 12.774 6.701 0.618 1.00 0.00 C ATOM 707 CG PRO A 43 13.397 5.610 1.417 1.00 0.00 C ATOM 708 CD PRO A 43 12.829 5.738 2.799 1.00 0.00 C ATOM 0 HA PRO A 43 11.071 7.944 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.710 6.430 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.363 7.617 0.676 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.169 4.634 0.990 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.483 5.706 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.780 4.774 3.306 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.432 6.397 3.424 1.00 0.00 H new ATOM 716 N ILE A 44 9.480 5.389 0.967 1.00 0.00 N ATOM 717 CA ILE A 44 8.424 4.693 0.237 1.00 0.00 C ATOM 718 C ILE A 44 7.056 5.013 0.830 1.00 0.00 C ATOM 719 O ILE A 44 6.022 4.833 0.186 1.00 0.00 O ATOM 720 CB ILE A 44 8.645 3.167 0.251 1.00 0.00 C ATOM 721 CG1 ILE A 44 10.088 2.837 -0.141 1.00 0.00 C ATOM 722 CG2 ILE A 44 7.666 2.483 -0.693 1.00 0.00 C ATOM 723 CD1 ILE A 44 10.436 1.369 -0.004 1.00 0.00 C ATOM 0 H ILE A 44 9.511 5.180 1.965 1.00 0.00 H new ATOM 0 HA ILE A 44 8.459 5.042 -0.795 1.00 0.00 H new ATOM 0 HB ILE A 44 8.467 2.797 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.254 3.146 -1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.767 3.422 0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.833 1.406 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.645 2.697 -0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.817 2.855 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.473 1.212 -0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.303 1.059 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.783 0.779 -0.646 1.00 0.00 H new ATOM 735 N GLN A 45 7.072 5.497 2.064 1.00 0.00 N ATOM 736 CA GLN A 45 5.852 5.858 2.780 1.00 0.00 C ATOM 737 C GLN A 45 6.041 7.186 3.483 1.00 0.00 C ATOM 738 O GLN A 45 7.140 7.489 3.946 1.00 0.00 O ATOM 739 CB GLN A 45 5.525 4.817 3.838 1.00 0.00 C ATOM 740 CG GLN A 45 6.125 3.445 3.555 1.00 0.00 C ATOM 741 CD GLN A 45 6.000 2.487 4.719 1.00 0.00 C ATOM 742 OE1 GLN A 45 5.616 1.331 4.546 1.00 0.00 O ATOM 743 NE2 GLN A 45 6.360 2.949 5.908 1.00 0.00 N ATOM 0 H GLN A 45 7.928 5.651 2.598 1.00 0.00 H new ATOM 0 HA GLN A 45 5.043 5.918 2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 45 5.886 5.169 4.805 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.442 4.721 3.918 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.633 3.013 2.683 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.178 3.562 3.301 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.672 3.915 6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.325 2.339 6.724 1.00 0.00 H new ATOM 752 N CYS A 46 4.987 7.981 3.583 1.00 0.00 N ATOM 753 CA CYS A 46 5.109 9.245 4.243 1.00 0.00 C ATOM 754 C CYS A 46 3.762 9.870 4.590 1.00 0.00 C ATOM 755 O CYS A 46 2.743 9.186 4.637 1.00 0.00 O ATOM 756 CB CYS A 46 5.925 10.144 3.350 1.00 0.00 C ATOM 757 SG CYS A 46 4.963 11.255 2.268 1.00 0.00 S ATOM 0 H CYS A 46 4.059 7.768 3.219 1.00 0.00 H new ATOM 0 HA CYS A 46 5.605 9.102 5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.580 10.751 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.566 9.522 2.726 1.00 0.00 H new