USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 453 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: B 19 LYS NZ :NH3+ 174:sc= -0.0347 (180deg=0) USER MOD Set 1.2: B 21 GLN :FLIP amide:sc= -0.05 F(o=-1.1,f=-0.085) USER MOD Set 2.1: B 14 ASN : amide:sc= -3.64! K(o=-8.9!,f=-10) USER MOD Set 2.2: B 17 THR OG1 : rot -140:sc= -5.22! USER MOD Set 3.1: A 14 ASN : amide:sc= -0.428 K(o=-1.6,f=-3.2) USER MOD Set 3.2: A 17 THR OG1 : rot -102:sc= -1.18 USER MOD Set 4.1: A 12 TYR OH : rot 15:sc= -0.574 USER MOD Set 4.2: B 8 LYS NZ :NH3+ -165:sc= 0.094 (180deg=0) USER MOD Set 5.1: A 10 CYS SG : rot 154:sc= -10.9! USER MOD Set 5.2: B 10 CYS SG : rot -20:sc= -9.05! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -3.02! C(o=-4.9!,f=-3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 145:sc= 0.0358 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0993) USER MOD Single : B 12 TYR OH : rot 180:sc= -0.06 USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.271 3.754 -12.948 1.00 0.00 N ATOM 26 CA LEU A 2 7.560 3.896 -12.297 1.00 0.00 C ATOM 27 C LEU A 2 8.617 2.842 -12.710 1.00 0.00 C ATOM 28 O LEU A 2 8.328 1.796 -13.295 1.00 0.00 O ATOM 29 CB LEU A 2 7.364 3.937 -10.780 1.00 0.00 C ATOM 30 CG LEU A 2 7.119 2.611 -10.149 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.723 2.757 -8.735 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.034 1.928 -10.854 1.00 0.00 C ATOM 0 HA LEU A 2 7.980 4.840 -12.644 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.248 4.383 -10.325 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.524 4.593 -10.553 1.00 0.00 H new ATOM 0 HG LEU A 2 8.045 2.038 -10.207 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.551 1.772 -8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.517 3.262 -8.185 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.808 3.346 -8.672 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.854 0.957 -10.392 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.127 2.530 -10.797 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.311 1.787 -11.899 1.00 0.00 H new ATOM 44 N PRO A 3 9.865 3.191 -12.384 1.00 0.00 N ATOM 45 CA PRO A 3 11.104 2.439 -12.648 1.00 0.00 C ATOM 46 C PRO A 3 11.045 0.952 -12.382 1.00 0.00 C ATOM 47 O PRO A 3 10.171 0.450 -11.680 1.00 0.00 O ATOM 48 CB PRO A 3 12.108 3.065 -11.706 1.00 0.00 C ATOM 49 CG PRO A 3 11.600 4.438 -11.458 1.00 0.00 C ATOM 50 CD PRO A 3 10.126 4.427 -11.695 1.00 0.00 C ATOM 0 HA PRO A 3 11.339 2.503 -13.710 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.184 2.499 -10.778 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.104 3.087 -12.149 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.821 4.749 -10.437 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.089 5.152 -12.121 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.576 4.478 -10.756 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.817 5.284 -12.293 1.00 0.00 H new ATOM 58 N PRO A 4 12.026 0.240 -12.947 1.00 0.00 N ATOM 59 CA PRO A 4 12.191 -1.197 -12.810 1.00 0.00 C ATOM 60 C PRO A 4 12.175 -1.671 -11.395 1.00 0.00 C ATOM 61 O PRO A 4 12.511 -0.939 -10.463 1.00 0.00 O ATOM 62 CB PRO A 4 13.523 -1.411 -13.440 1.00 0.00 C ATOM 63 CG PRO A 4 13.522 -0.410 -14.488 1.00 0.00 C ATOM 64 CD PRO A 4 13.099 0.780 -13.782 1.00 0.00 C ATOM 0 HA PRO A 4 11.374 -1.756 -13.267 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.338 -1.261 -12.732 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.629 -2.420 -13.839 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.509 -0.288 -14.934 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.837 -0.668 -15.296 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.903 1.216 -13.190 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.744 1.557 -14.459 1.00 0.00 H new ATOM 72 N GLY A 5 11.768 -2.910 -11.253 1.00 0.00 N ATOM 73 CA GLY A 5 11.680 -3.510 -9.960 1.00 0.00 C ATOM 74 C GLY A 5 10.552 -2.952 -9.096 1.00 0.00 C ATOM 75 O GLY A 5 10.209 -3.554 -8.080 1.00 0.00 O ATOM 0 H GLY A 5 11.494 -3.517 -12.025 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.537 -4.584 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.627 -3.369 -9.439 1.00 0.00 H new ATOM 79 N TRP A 6 9.976 -1.800 -9.479 1.00 0.00 N ATOM 80 CA TRP A 6 8.915 -1.194 -8.710 1.00 0.00 C ATOM 81 C TRP A 6 7.577 -1.816 -9.007 1.00 0.00 C ATOM 82 O TRP A 6 7.301 -2.244 -10.130 1.00 0.00 O ATOM 83 CB TRP A 6 8.772 0.287 -9.035 1.00 0.00 C ATOM 84 CG TRP A 6 9.669 1.192 -8.314 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.515 2.032 -8.896 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.771 1.406 -6.926 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.253 2.691 -7.959 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.794 2.334 -6.724 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.124 0.885 -5.838 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.171 2.739 -5.452 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.486 1.292 -4.597 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.488 2.192 -4.408 1.00 0.00 C ATOM 0 H TRP A 6 10.238 -1.283 -10.318 1.00 0.00 H new ATOM 0 HA TRP A 6 9.189 -1.348 -7.666 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.935 0.421 -10.104 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.744 0.586 -8.829 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.606 2.174 -9.963 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.017 3.340 -8.148 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.335 0.159 -5.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.967 3.453 -5.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.967 0.892 -3.738 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.750 2.481 -3.401 1.00 0.00 H new ATOM 103 N GLU A 7 6.727 -1.780 -8.008 1.00 0.00 N ATOM 104 CA GLU A 7 5.372 -2.251 -8.155 1.00 0.00 C ATOM 105 C GLU A 7 4.517 -1.742 -7.024 1.00 0.00 C ATOM 106 O GLU A 7 4.588 -2.230 -5.893 1.00 0.00 O ATOM 107 CB GLU A 7 5.275 -3.768 -8.259 1.00 0.00 C ATOM 108 CG GLU A 7 6.000 -4.533 -7.157 1.00 0.00 C ATOM 109 CD GLU A 7 5.252 -5.779 -6.725 1.00 0.00 C ATOM 110 OE1 GLU A 7 5.402 -6.824 -7.392 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.517 -5.709 -5.717 1.00 0.00 O ATOM 0 H GLU A 7 6.953 -1.426 -7.078 1.00 0.00 H new ATOM 0 HA GLU A 7 5.001 -1.852 -9.099 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.223 -4.052 -8.247 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.678 -4.078 -9.223 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.994 -4.813 -7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.138 -3.879 -6.296 1.00 0.00 H new ATOM 118 N LYS A 8 3.720 -0.741 -7.352 1.00 0.00 N ATOM 119 CA LYS A 8 2.827 -0.116 -6.383 1.00 0.00 C ATOM 120 C LYS A 8 2.118 -1.205 -5.559 1.00 0.00 C ATOM 121 O LYS A 8 1.615 -2.181 -6.123 1.00 0.00 O ATOM 122 CB LYS A 8 1.750 0.742 -7.103 1.00 0.00 C ATOM 123 CG LYS A 8 1.015 1.704 -6.174 1.00 0.00 C ATOM 124 CD LYS A 8 -0.353 2.076 -6.727 1.00 0.00 C ATOM 125 CE LYS A 8 -0.627 3.566 -6.590 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.865 3.837 -5.808 1.00 0.00 N ATOM 0 H LYS A 8 3.670 -0.339 -8.288 1.00 0.00 H new ATOM 0 HA LYS A 8 3.422 0.525 -5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.225 1.312 -7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.024 0.079 -7.574 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.899 1.246 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.611 2.606 -6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.411 1.790 -7.777 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.124 1.514 -6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.221 4.047 -6.104 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.720 4.010 -7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.014 4.864 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.679 3.400 -6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.767 3.436 -4.853 1.00 0.00 H new ATOM 140 N ARG A 9 2.084 -1.046 -4.238 1.00 0.00 N ATOM 141 CA ARG A 9 1.439 -2.032 -3.365 1.00 0.00 C ATOM 142 C ARG A 9 0.602 -1.345 -2.288 1.00 0.00 C ATOM 143 O ARG A 9 1.142 -0.653 -1.427 1.00 0.00 O ATOM 144 CB ARG A 9 2.500 -2.928 -2.716 1.00 0.00 C ATOM 145 CG ARG A 9 2.404 -4.387 -3.132 1.00 0.00 C ATOM 146 CD ARG A 9 1.380 -5.139 -2.296 1.00 0.00 C ATOM 147 NE ARG A 9 1.639 -5.051 -0.897 1.00 0.00 N ATOM 148 CZ ARG A 9 2.290 -5.967 -0.214 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.989 -6.930 -0.811 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.231 -5.886 1.075 1.00 0.00 N ATOM 0 H ARG A 9 2.492 -0.250 -3.748 1.00 0.00 H new ATOM 0 HA ARG A 9 0.773 -2.645 -3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.489 -2.550 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.406 -2.861 -1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.131 -4.449 -4.185 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.380 -4.861 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.386 -4.742 -2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.373 -6.187 -2.595 1.00 0.00 H new ATOM 0 HE ARG A 9 1.300 -4.230 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.031 -6.973 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.482 -7.625 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.697 -5.136 1.515 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.718 -6.572 1.652 1.00 0.00 H new ATOM 164 N CYS A 10 -0.721 -1.529 -2.341 1.00 0.00 N ATOM 165 CA CYS A 10 -1.606 -0.898 -1.361 1.00 0.00 C ATOM 166 C CYS A 10 -2.501 -1.893 -0.635 1.00 0.00 C ATOM 167 O CYS A 10 -3.343 -2.555 -1.246 1.00 0.00 O ATOM 168 CB CYS A 10 -2.478 0.169 -2.036 1.00 0.00 C ATOM 169 SG CYS A 10 -3.656 0.992 -0.918 1.00 0.00 S ATOM 0 H CYS A 10 -1.195 -2.100 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.956 -0.439 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.829 0.924 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.033 -0.295 -2.852 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.936 2.176 -1.377 1.00 0.00 H new ATOM 174 N PHE A 11 -2.340 -1.946 0.688 1.00 0.00 N ATOM 175 CA PHE A 11 -3.157 -2.804 1.534 1.00 0.00 C ATOM 176 C PHE A 11 -3.857 -1.949 2.591 1.00 0.00 C ATOM 177 O PHE A 11 -3.226 -1.112 3.242 1.00 0.00 O ATOM 178 CB PHE A 11 -2.320 -3.907 2.222 1.00 0.00 C ATOM 179 CG PHE A 11 -1.395 -3.404 3.293 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.889 -3.107 4.553 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.042 -3.242 3.050 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.049 -2.654 5.552 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.803 -2.787 4.046 1.00 0.00 C ATOM 184 CZ PHE A 11 0.299 -2.493 5.298 1.00 0.00 C ATOM 0 H PHE A 11 -1.645 -1.399 1.196 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.892 -3.300 0.901 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.997 -4.641 2.659 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.732 -4.426 1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.942 -3.231 4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.358 -3.473 2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.446 -2.426 6.530 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.857 -2.662 3.845 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.958 -2.138 6.077 1.00 0.00 H new ATOM 194 N TYR A 12 -5.147 -2.180 2.785 1.00 0.00 N ATOM 195 CA TYR A 12 -5.902 -1.461 3.795 1.00 0.00 C ATOM 196 C TYR A 12 -5.566 -2.079 5.137 1.00 0.00 C ATOM 197 O TYR A 12 -5.448 -3.300 5.227 1.00 0.00 O ATOM 198 CB TYR A 12 -7.417 -1.557 3.537 1.00 0.00 C ATOM 199 CG TYR A 12 -7.913 -0.412 2.678 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.297 0.790 3.242 1.00 0.00 C ATOM 201 CD2 TYR A 12 -7.966 -0.518 1.291 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.710 1.825 2.471 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.391 0.514 0.508 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.765 1.699 1.099 1.00 0.00 C ATOM 205 OH TYR A 12 -9.182 2.761 0.328 1.00 0.00 O ATOM 0 H TYR A 12 -5.691 -2.861 2.255 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.637 -0.404 3.771 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.643 -2.504 3.047 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.949 -1.555 4.488 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.267 0.906 4.315 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.662 -1.443 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.999 2.757 2.935 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.434 0.403 -0.565 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.171 3.580 0.866 1.00 0.00 H new ATOM 215 N PHE A 13 -5.414 -1.269 6.174 1.00 0.00 N ATOM 216 CA PHE A 13 -5.118 -1.816 7.496 1.00 0.00 C ATOM 217 C PHE A 13 -6.196 -1.405 8.458 1.00 0.00 C ATOM 218 O PHE A 13 -6.410 -0.217 8.703 1.00 0.00 O ATOM 219 CB PHE A 13 -3.761 -1.379 8.025 1.00 0.00 C ATOM 220 CG PHE A 13 -3.265 -2.276 9.126 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.634 -3.460 8.815 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.422 -1.938 10.463 1.00 0.00 C ATOM 223 CE1 PHE A 13 -2.157 -4.288 9.804 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.951 -2.758 11.461 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.309 -3.936 11.134 1.00 0.00 C ATOM 0 H PHE A 13 -5.488 -0.253 6.133 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.086 -2.901 7.399 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.039 -1.375 7.209 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.829 -0.356 8.395 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.512 -3.742 7.780 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.922 -1.017 10.723 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.664 -5.213 9.543 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.083 -2.482 12.497 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.927 -4.580 11.913 1.00 0.00 H new ATOM 235 N ASN A 14 -6.875 -2.398 8.997 1.00 0.00 N ATOM 236 CA ASN A 14 -7.942 -2.148 9.927 1.00 0.00 C ATOM 237 C ASN A 14 -7.380 -2.239 11.329 1.00 0.00 C ATOM 238 O ASN A 14 -7.637 -3.204 12.029 1.00 0.00 O ATOM 239 CB ASN A 14 -9.094 -3.149 9.733 1.00 0.00 C ATOM 240 CG ASN A 14 -10.364 -2.759 10.461 1.00 0.00 C ATOM 241 OD1 ASN A 14 -11.004 -3.586 11.108 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.734 -1.503 10.353 1.00 0.00 N ATOM 0 H ASN A 14 -6.702 -3.384 8.803 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.352 -1.153 9.755 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.309 -3.241 8.668 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.773 -4.131 10.080 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.583 -1.180 10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.172 -0.851 9.806 1.00 0.00 H new ATOM 249 N ARG A 15 -6.563 -1.251 11.700 1.00 0.00 N ATOM 250 CA ARG A 15 -5.889 -1.227 13.001 1.00 0.00 C ATOM 251 C ARG A 15 -6.773 -1.693 14.166 1.00 0.00 C ATOM 252 O ARG A 15 -6.235 -2.158 15.175 1.00 0.00 O ATOM 253 CB ARG A 15 -5.254 0.145 13.281 1.00 0.00 C ATOM 254 CG ARG A 15 -5.426 0.637 14.712 1.00 0.00 C ATOM 255 CD ARG A 15 -4.574 1.871 14.995 1.00 0.00 C ATOM 256 NE ARG A 15 -5.115 3.071 14.357 1.00 0.00 N ATOM 257 CZ ARG A 15 -6.097 3.818 14.872 1.00 0.00 C ATOM 258 NH1 ARG A 15 -6.659 3.492 16.034 1.00 0.00 N ATOM 259 NH2 ARG A 15 -6.519 4.896 14.219 1.00 0.00 N ATOM 0 H ARG A 15 -6.350 -0.447 11.109 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.088 -1.963 12.932 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.189 0.092 13.053 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.689 0.879 12.603 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.475 0.871 14.892 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.154 -0.159 15.405 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.513 2.030 16.072 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.558 1.699 14.640 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.718 3.356 13.462 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.341 2.666 16.540 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.407 4.069 16.418 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.094 5.151 13.328 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.268 5.468 14.609 1.00 0.00 H new ATOM 273 N ILE A 16 -8.111 -1.650 14.038 1.00 0.00 N ATOM 274 CA ILE A 16 -8.950 -2.141 15.067 1.00 0.00 C ATOM 275 C ILE A 16 -8.728 -3.620 15.198 1.00 0.00 C ATOM 276 O ILE A 16 -8.461 -4.158 16.274 1.00 0.00 O ATOM 277 CB ILE A 16 -10.384 -1.910 14.709 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.749 -0.441 14.867 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.192 -2.796 15.596 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.647 0.490 15.349 1.00 0.00 C ATOM 0 H ILE A 16 -8.602 -1.277 13.225 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.719 -1.627 16.000 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.581 -2.151 13.665 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.107 -0.074 13.905 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.583 -0.371 15.565 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.251 -2.665 15.374 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.911 -3.835 15.425 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -11.005 -2.536 16.638 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.034 1.506 15.420 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.299 0.165 16.330 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.816 0.467 14.644 1.00 0.00 H new ATOM 292 N THR A 17 -8.825 -4.244 14.046 1.00 0.00 N ATOM 293 CA THR A 17 -8.632 -5.647 13.898 1.00 0.00 C ATOM 294 C THR A 17 -7.258 -5.906 13.331 1.00 0.00 C ATOM 295 O THR A 17 -6.983 -6.982 12.794 1.00 0.00 O ATOM 296 CB THR A 17 -9.749 -6.165 13.023 1.00 0.00 C ATOM 297 OG1 THR A 17 -9.520 -5.859 11.661 1.00 0.00 O ATOM 298 CG2 THR A 17 -11.045 -5.545 13.465 1.00 0.00 C ATOM 0 H THR A 17 -9.046 -3.768 13.172 1.00 0.00 H new ATOM 0 HA THR A 17 -8.672 -6.174 14.851 1.00 0.00 H new ATOM 0 HB THR A 17 -9.793 -7.250 13.123 1.00 0.00 H new ATOM 0 HG1 THR A 17 -10.077 -5.096 11.399 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.857 -5.914 12.838 1.00 0.00 H new ATOM 0 HG22 THR A 17 -11.239 -5.810 14.504 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.980 -4.461 13.373 1.00 0.00 H new ATOM 306 N GLY A 18 -6.434 -4.841 13.405 1.00 0.00 N ATOM 307 CA GLY A 18 -5.100 -4.822 12.824 1.00 0.00 C ATOM 308 C GLY A 18 -5.046 -5.617 11.535 1.00 0.00 C ATOM 309 O GLY A 18 -4.012 -6.168 11.157 1.00 0.00 O ATOM 0 H GLY A 18 -6.688 -3.972 13.874 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.801 -3.792 12.631 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.385 -5.233 13.537 1.00 0.00 H new ATOM 313 N LYS A 19 -6.208 -5.687 10.891 1.00 0.00 N ATOM 314 CA LYS A 19 -6.396 -6.416 9.660 1.00 0.00 C ATOM 315 C LYS A 19 -5.719 -5.774 8.479 1.00 0.00 C ATOM 316 O LYS A 19 -5.452 -4.578 8.467 1.00 0.00 O ATOM 317 CB LYS A 19 -7.865 -6.497 9.343 1.00 0.00 C ATOM 318 CG LYS A 19 -8.504 -7.773 9.792 1.00 0.00 C ATOM 319 CD LYS A 19 -9.944 -7.879 9.313 1.00 0.00 C ATOM 320 CE LYS A 19 -10.252 -9.268 8.774 1.00 0.00 C ATOM 321 NZ LYS A 19 -11.420 -9.259 7.849 1.00 0.00 N ATOM 0 H LYS A 19 -7.055 -5.227 11.224 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.953 -7.399 9.819 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.377 -5.658 9.815 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.003 -6.390 8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.931 -8.620 9.414 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.477 -7.830 10.880 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.620 -7.649 10.136 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.125 -7.137 8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.378 -9.657 8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.453 -9.944 9.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.597 -10.224 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.260 -8.912 8.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.219 -8.634 7.042 1.00 0.00 H new ATOM 335 N ARG A 20 -5.502 -6.588 7.464 1.00 0.00 N ATOM 336 CA ARG A 20 -4.925 -6.127 6.231 1.00 0.00 C ATOM 337 C ARG A 20 -5.557 -6.796 5.044 1.00 0.00 C ATOM 338 O ARG A 20 -5.790 -8.007 5.029 1.00 0.00 O ATOM 339 CB ARG A 20 -3.434 -6.338 6.185 1.00 0.00 C ATOM 340 CG ARG A 20 -2.999 -7.797 6.085 1.00 0.00 C ATOM 341 CD ARG A 20 -2.661 -8.375 7.452 1.00 0.00 C ATOM 342 NE ARG A 20 -1.419 -7.822 7.996 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.714 -8.388 8.980 1.00 0.00 C ATOM 344 NH1 ARG A 20 -1.117 -9.531 9.531 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.401 -7.809 9.413 1.00 0.00 N ATOM 0 H ARG A 20 -5.723 -7.584 7.478 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.123 -5.056 6.187 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.030 -5.793 5.332 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.991 -5.902 7.080 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.795 -8.384 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.130 -7.874 5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.480 -8.172 8.142 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.571 -9.458 7.374 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.070 -6.950 7.599 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.971 -9.982 9.203 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.572 -9.955 10.282 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.717 -6.934 8.994 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.941 -8.239 10.164 1.00 0.00 H new ATOM 359 N GLN A 21 -5.832 -5.986 4.052 1.00 0.00 N ATOM 360 CA GLN A 21 -6.434 -6.456 2.837 1.00 0.00 C ATOM 361 C GLN A 21 -6.063 -5.529 1.708 1.00 0.00 C ATOM 362 O GLN A 21 -6.012 -4.321 1.902 1.00 0.00 O ATOM 363 CB GLN A 21 -7.939 -6.495 2.973 1.00 0.00 C ATOM 364 CG GLN A 21 -8.442 -5.950 4.279 1.00 0.00 C ATOM 365 CD GLN A 21 -9.903 -6.223 4.515 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.760 -5.489 3.837 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -10.260 -7.095 5.306 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.644 -4.984 4.068 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.072 -7.463 2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.383 -5.926 2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -8.278 -7.525 2.865 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.862 -6.384 5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.272 -4.874 4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.563 -7.642 5.811 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.253 -7.271 5.456 1.00 0.00 H new ATOM 376 N PHE A 22 -5.859 -6.060 0.518 1.00 0.00 N ATOM 377 CA PHE A 22 -5.554 -5.205 -0.627 1.00 0.00 C ATOM 378 C PHE A 22 -6.870 -4.633 -1.174 1.00 0.00 C ATOM 379 O PHE A 22 -7.104 -4.599 -2.384 1.00 0.00 O ATOM 380 CB PHE A 22 -4.855 -6.016 -1.710 1.00 0.00 C ATOM 381 CG PHE A 22 -3.507 -6.543 -1.299 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.527 -5.690 -0.822 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.221 -7.895 -1.385 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.299 -6.171 -0.443 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.993 -8.379 -1.008 1.00 0.00 C ATOM 386 CZ PHE A 22 -1.034 -7.516 -0.537 1.00 0.00 C ATOM 0 H PHE A 22 -5.896 -7.059 0.314 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.894 -4.394 -0.318 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.492 -6.854 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.737 -5.394 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.731 -4.632 -0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.973 -8.577 -1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.543 -5.495 -0.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.782 -9.436 -1.082 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.068 -7.896 -0.239 1.00 0.00 H new ATOM 396 N GLU A 23 -7.749 -4.258 -0.246 1.00 0.00 N ATOM 397 CA GLU A 23 -9.074 -3.768 -0.549 1.00 0.00 C ATOM 398 C GLU A 23 -9.531 -2.689 0.361 1.00 0.00 C ATOM 399 O GLU A 23 -9.240 -2.704 1.552 1.00 0.00 O ATOM 400 CB GLU A 23 -10.065 -4.905 -0.338 1.00 0.00 C ATOM 401 CG GLU A 23 -11.237 -4.526 0.573 1.00 0.00 C ATOM 402 CD GLU A 23 -12.213 -5.664 0.805 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.778 -6.738 1.274 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.416 -5.480 0.522 1.00 0.00 O ATOM 0 H GLU A 23 -7.547 -4.290 0.753 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.030 -3.388 -1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.454 -5.223 -1.305 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.541 -5.759 0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.847 -4.190 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.771 -3.683 0.134 1.00 0.00 H new ATOM 411 N ARG A 24 -10.406 -1.873 -0.197 1.00 0.00 N ATOM 412 CA ARG A 24 -11.097 -0.883 0.555 1.00 0.00 C ATOM 413 C ARG A 24 -12.306 -1.604 1.117 1.00 0.00 C ATOM 414 O ARG A 24 -13.227 -1.990 0.393 1.00 0.00 O ATOM 415 CB ARG A 24 -11.449 0.297 -0.305 1.00 0.00 C ATOM 416 CG ARG A 24 -12.164 1.341 0.479 1.00 0.00 C ATOM 417 CD ARG A 24 -12.961 2.265 -0.407 1.00 0.00 C ATOM 418 NE ARG A 24 -14.044 2.908 0.323 1.00 0.00 N ATOM 419 CZ ARG A 24 -15.262 2.383 0.486 1.00 0.00 C ATOM 420 NH1 ARG A 24 -15.564 1.195 -0.036 1.00 0.00 N ATOM 421 NH2 ARG A 24 -16.182 3.046 1.179 1.00 0.00 N ATOM 0 H ARG A 24 -10.647 -1.891 -1.188 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.496 -0.458 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.541 0.720 -0.736 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.074 -0.029 -1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.830 0.863 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.442 1.922 1.053 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.302 3.026 -0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.371 1.702 -1.245 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.861 3.821 0.738 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.863 0.678 -0.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.497 0.803 0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.958 3.954 1.586 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.112 2.647 1.304 1.00 0.00 H new ATOM 435 N PRO A 25 -12.248 -1.865 2.417 1.00 0.00 N ATOM 436 CA PRO A 25 -13.258 -2.635 3.144 1.00 0.00 C ATOM 437 C PRO A 25 -14.653 -2.063 3.117 1.00 0.00 C ATOM 438 O PRO A 25 -14.879 -0.852 3.157 1.00 0.00 O ATOM 439 CB PRO A 25 -12.732 -2.706 4.544 1.00 0.00 C ATOM 440 CG PRO A 25 -11.298 -2.352 4.454 1.00 0.00 C ATOM 441 CD PRO A 25 -11.140 -1.455 3.279 1.00 0.00 C ATOM 0 HA PRO A 25 -13.390 -3.607 2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.265 -2.015 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.863 -3.705 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.967 -1.854 5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.687 -3.247 4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.211 -0.404 3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.175 -1.591 2.791 1.00 0.00 H new ATOM 449 N SER A 26 -15.570 -3.005 3.080 1.00 0.00 N ATOM 450 CA SER A 26 -16.993 -2.765 3.080 1.00 0.00 C ATOM 451 C SER A 26 -17.434 -2.221 4.387 1.00 0.00 C ATOM 452 O SER A 26 -18.409 -1.475 4.470 1.00 0.00 O ATOM 453 CB SER A 26 -17.695 -4.063 2.854 1.00 0.00 C ATOM 454 OG SER A 26 -19.105 -3.926 2.928 1.00 0.00 O ATOM 0 H SER A 26 -15.334 -3.997 3.048 1.00 0.00 H new ATOM 0 HA SER A 26 -17.228 -2.046 2.295 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.420 -4.458 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.362 -4.789 3.596 1.00 0.00 H new ATOM 0 HG SER A 26 -19.527 -4.797 2.773 1.00 0.00 H new ATOM 460 N ASP A 27 -16.683 -2.640 5.379 1.00 0.00 N ATOM 461 CA ASP A 27 -16.873 -2.268 6.763 1.00 0.00 C ATOM 462 C ASP A 27 -17.678 -3.315 7.538 1.00 0.00 C ATOM 463 O ASP A 27 -17.361 -3.540 8.725 1.00 0.00 O ATOM 464 CB ASP A 27 -17.511 -0.903 6.824 1.00 0.00 C ATOM 465 CG ASP A 27 -18.914 -0.886 7.415 1.00 0.00 C ATOM 466 OD1 ASP A 27 -19.034 -0.739 8.650 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.891 -1.018 6.648 1.00 0.00 O ATOM 468 OXT ASP A 27 -18.617 -3.900 6.953 1.00 0.00 O ATOM 0 H ASP A 27 -15.895 -3.272 5.240 1.00 0.00 H new ATOM 0 HA ASP A 27 -15.900 -2.225 7.252 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.874 -0.245 7.415 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.550 -0.489 5.816 1.00 0.00 H new ATOM 474 N LYS B 1 -16.640 6.827 3.269 1.00 0.00 N ATOM 475 CA LYS B 1 -15.224 6.700 3.714 1.00 0.00 C ATOM 476 C LYS B 1 -14.977 5.371 4.430 1.00 0.00 C ATOM 477 O LYS B 1 -15.920 4.650 4.765 1.00 0.00 O ATOM 478 CB LYS B 1 -14.888 7.876 4.642 1.00 0.00 C ATOM 479 CG LYS B 1 -15.652 7.867 5.960 1.00 0.00 C ATOM 480 CD LYS B 1 -16.811 8.854 5.945 1.00 0.00 C ATOM 481 CE LYS B 1 -16.587 10.002 6.910 1.00 0.00 C ATOM 482 NZ LYS B 1 -16.604 9.556 8.332 1.00 0.00 N ATOM 0 H1 LYS B 1 -16.941 7.820 3.347 1.00 0.00 H new ATOM 0 H2 LYS B 1 -16.722 6.517 2.280 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.247 6.233 3.869 1.00 0.00 H new ATOM 0 HA LYS B 1 -14.578 6.720 2.837 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.819 7.863 4.854 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.098 8.809 4.119 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -16.031 6.864 6.154 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -14.973 8.115 6.776 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -16.940 9.247 4.937 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -17.733 8.335 6.206 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -15.630 10.476 6.692 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -17.359 10.757 6.759 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -16.737 10.380 8.953 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -17.385 8.885 8.476 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -15.702 9.092 8.561 1.00 0.00 H new ATOM 498 N LEU B 2 -13.701 5.053 4.656 1.00 0.00 N ATOM 499 CA LEU B 2 -13.309 3.822 5.321 1.00 0.00 C ATOM 500 C LEU B 2 -13.950 3.617 6.680 1.00 0.00 C ATOM 501 O LEU B 2 -14.197 4.563 7.431 1.00 0.00 O ATOM 502 CB LEU B 2 -11.833 3.843 5.574 1.00 0.00 C ATOM 503 CG LEU B 2 -10.936 3.503 4.410 1.00 0.00 C ATOM 504 CD1 LEU B 2 -9.520 3.595 4.893 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.224 2.115 3.882 1.00 0.00 C ATOM 0 H LEU B 2 -12.916 5.644 4.382 1.00 0.00 H new ATOM 0 HA LEU B 2 -13.631 3.023 4.653 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -11.564 4.837 5.930 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -11.618 3.145 6.383 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.112 4.198 3.589 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -8.840 3.355 4.075 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -9.321 4.607 5.245 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.368 2.890 5.710 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.561 1.900 3.044 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.058 1.383 4.673 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.260 2.060 3.549 1.00 0.00 H new ATOM 517 N PRO B 3 -14.134 2.341 7.028 1.00 0.00 N ATOM 518 CA PRO B 3 -14.647 1.914 8.326 1.00 0.00 C ATOM 519 C PRO B 3 -13.623 2.172 9.398 1.00 0.00 C ATOM 520 O PRO B 3 -12.431 2.303 9.117 1.00 0.00 O ATOM 521 CB PRO B 3 -14.854 0.420 8.180 1.00 0.00 C ATOM 522 CG PRO B 3 -14.751 0.181 6.717 1.00 0.00 C ATOM 523 CD PRO B 3 -13.790 1.193 6.202 1.00 0.00 C ATOM 0 HA PRO B 3 -15.558 2.445 8.604 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.100 -0.143 8.730 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.826 0.113 8.567 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.400 -0.830 6.511 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.723 0.286 6.235 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.753 0.884 6.335 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -13.929 1.392 5.139 1.00 0.00 H new ATOM 531 N PRO B 4 -14.066 2.253 10.638 1.00 0.00 N ATOM 532 CA PRO B 4 -13.205 2.496 11.771 1.00 0.00 C ATOM 533 C PRO B 4 -12.005 1.608 11.816 1.00 0.00 C ATOM 534 O PRO B 4 -12.054 0.430 11.465 1.00 0.00 O ATOM 535 CB PRO B 4 -14.126 2.265 12.907 1.00 0.00 C ATOM 536 CG PRO B 4 -15.383 2.764 12.374 1.00 0.00 C ATOM 537 CD PRO B 4 -15.452 2.126 11.074 1.00 0.00 C ATOM 0 HA PRO B 4 -12.756 3.489 11.757 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.186 1.211 13.177 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.817 2.806 13.801 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.228 2.490 13.005 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.386 3.851 12.293 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.772 1.086 11.140 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.145 2.631 10.401 1.00 0.00 H new ATOM 545 N GLY B 5 -10.925 2.211 12.251 1.00 0.00 N ATOM 546 CA GLY B 5 -9.675 1.521 12.349 1.00 0.00 C ATOM 547 C GLY B 5 -8.988 1.265 11.004 1.00 0.00 C ATOM 548 O GLY B 5 -7.804 0.937 10.984 1.00 0.00 O ATOM 0 H GLY B 5 -10.894 3.188 12.544 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.003 2.100 12.982 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.839 0.566 12.847 1.00 0.00 H new ATOM 552 N TRP B 6 -9.711 1.402 9.876 1.00 0.00 N ATOM 553 CA TRP B 6 -9.122 1.157 8.563 1.00 0.00 C ATOM 554 C TRP B 6 -8.353 2.362 8.061 1.00 0.00 C ATOM 555 O TRP B 6 -8.695 3.510 8.354 1.00 0.00 O ATOM 556 CB TRP B 6 -10.197 0.844 7.524 1.00 0.00 C ATOM 557 CG TRP B 6 -10.610 -0.572 7.408 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.859 -1.010 7.549 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.832 -1.701 7.077 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.929 -2.357 7.409 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.690 -2.818 7.100 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.506 -1.894 6.778 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -10.232 -4.101 6.827 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -8.061 -3.157 6.506 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.902 -4.236 6.530 1.00 0.00 C ATOM 0 H TRP B 6 -10.693 1.678 9.856 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.450 0.308 8.689 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.080 1.439 7.757 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.837 1.175 6.550 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.708 -0.374 7.749 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.768 -2.926 7.517 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.823 -1.058 6.758 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.895 -4.953 6.848 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -7.019 -3.307 6.266 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.508 -5.217 6.310 1.00 0.00 H new ATOM 576 N GLU B 7 -7.348 2.079 7.258 1.00 0.00 N ATOM 577 CA GLU B 7 -6.539 3.112 6.638 1.00 0.00 C ATOM 578 C GLU B 7 -5.855 2.547 5.403 1.00 0.00 C ATOM 579 O GLU B 7 -5.156 1.533 5.477 1.00 0.00 O ATOM 580 CB GLU B 7 -5.515 3.694 7.625 1.00 0.00 C ATOM 581 CG GLU B 7 -4.420 2.720 8.044 1.00 0.00 C ATOM 582 CD GLU B 7 -3.434 3.334 9.018 1.00 0.00 C ATOM 583 OE1 GLU B 7 -2.616 4.175 8.586 1.00 0.00 O ATOM 584 OE2 GLU B 7 -3.478 2.974 10.213 1.00 0.00 O ATOM 0 H GLU B 7 -7.068 1.128 7.016 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.190 3.933 6.338 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.051 4.571 7.173 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.041 4.035 8.516 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -4.876 1.841 8.500 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -3.885 2.378 7.158 1.00 0.00 H new ATOM 591 N LYS B 8 -6.074 3.194 4.263 1.00 0.00 N ATOM 592 CA LYS B 8 -5.489 2.737 3.016 1.00 0.00 C ATOM 593 C LYS B 8 -3.991 3.050 3.007 1.00 0.00 C ATOM 594 O LYS B 8 -3.591 4.200 3.201 1.00 0.00 O ATOM 595 CB LYS B 8 -6.174 3.418 1.802 1.00 0.00 C ATOM 596 CG LYS B 8 -5.856 2.740 0.472 1.00 0.00 C ATOM 597 CD LYS B 8 -6.421 3.522 -0.704 1.00 0.00 C ATOM 598 CE LYS B 8 -6.618 2.633 -1.923 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.938 2.862 -2.573 1.00 0.00 N ATOM 0 H LYS B 8 -6.650 4.032 4.181 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.640 1.660 2.936 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.253 3.416 1.954 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -5.861 4.461 1.755 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -4.776 2.644 0.361 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.267 1.731 0.470 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.374 3.969 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -5.747 4.341 -0.955 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -5.822 2.823 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.537 1.587 -1.626 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -8.142 2.081 -3.229 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.680 2.907 -1.846 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -7.915 3.759 -3.099 1.00 0.00 H new ATOM 613 N ARG B 9 -3.171 2.025 2.794 1.00 0.00 N ATOM 614 CA ARG B 9 -1.717 2.195 2.773 1.00 0.00 C ATOM 615 C ARG B 9 -1.133 1.740 1.438 1.00 0.00 C ATOM 616 O ARG B 9 -0.904 0.548 1.230 1.00 0.00 O ATOM 617 CB ARG B 9 -1.074 1.407 3.921 1.00 0.00 C ATOM 618 CG ARG B 9 -1.679 1.702 5.286 1.00 0.00 C ATOM 619 CD ARG B 9 -0.863 2.732 6.052 1.00 0.00 C ATOM 620 NE ARG B 9 0.500 2.347 6.211 1.00 0.00 N ATOM 621 CZ ARG B 9 0.944 1.611 7.207 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.121 0.971 8.035 1.00 0.00 N ATOM 623 NH2 ARG B 9 2.227 1.530 7.345 1.00 0.00 N ATOM 0 H ARG B 9 -3.486 1.068 2.633 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.498 3.255 2.901 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.169 0.341 3.715 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.008 1.632 3.951 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.699 2.065 5.161 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.738 0.780 5.865 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.908 3.687 5.529 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.310 2.886 7.034 1.00 0.00 H new ATOM 0 HE ARG B 9 1.172 2.661 5.510 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -0.888 1.043 7.907 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.500 0.409 8.797 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.842 2.024 6.698 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.624 0.972 8.101 1.00 0.00 H new ATOM 637 N CYS B 10 -0.897 2.696 0.535 1.00 0.00 N ATOM 638 CA CYS B 10 -0.343 2.381 -0.784 1.00 0.00 C ATOM 639 C CYS B 10 1.136 2.738 -0.874 1.00 0.00 C ATOM 640 O CYS B 10 1.498 3.882 -1.163 1.00 0.00 O ATOM 641 CB CYS B 10 -1.128 3.093 -1.893 1.00 0.00 C ATOM 642 SG CYS B 10 -2.907 3.292 -1.539 1.00 0.00 S ATOM 0 H CYS B 10 -1.079 3.687 0.692 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.438 1.304 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.690 4.077 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -1.014 2.533 -2.821 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.268 2.433 -0.632 1.00 0.00 H new ATOM 647 N PHE B 11 1.987 1.738 -0.646 1.00 0.00 N ATOM 648 CA PHE B 11 3.429 1.926 -0.724 1.00 0.00 C ATOM 649 C PHE B 11 3.987 1.231 -1.961 1.00 0.00 C ATOM 650 O PHE B 11 3.585 0.115 -2.290 1.00 0.00 O ATOM 651 CB PHE B 11 4.144 1.367 0.519 1.00 0.00 C ATOM 652 CG PHE B 11 4.105 -0.137 0.618 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.997 -0.923 -0.120 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.182 -0.772 1.445 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.963 -2.308 -0.032 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.145 -2.159 1.534 1.00 0.00 C ATOM 657 CZ PHE B 11 4.036 -2.926 0.795 1.00 0.00 C ATOM 0 H PHE B 11 1.699 0.790 -0.406 1.00 0.00 H new ATOM 0 HA PHE B 11 3.610 2.999 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.184 1.694 0.507 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.686 1.793 1.412 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.720 -0.447 -0.765 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.488 -0.181 2.023 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.657 -2.904 -0.606 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.423 -2.640 2.178 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.007 -4.003 0.864 1.00 0.00 H new ATOM 667 N TYR B 12 4.938 1.871 -2.620 1.00 0.00 N ATOM 668 CA TYR B 12 5.574 1.284 -3.783 1.00 0.00 C ATOM 669 C TYR B 12 6.721 0.405 -3.331 1.00 0.00 C ATOM 670 O TYR B 12 7.472 0.789 -2.434 1.00 0.00 O ATOM 671 CB TYR B 12 6.095 2.362 -4.721 1.00 0.00 C ATOM 672 CG TYR B 12 5.072 2.708 -5.771 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.020 2.006 -6.958 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.154 3.740 -5.583 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.121 2.313 -7.936 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.232 4.066 -6.547 1.00 0.00 C ATOM 677 CZ TYR B 12 3.215 3.353 -7.742 1.00 0.00 C ATOM 678 OH TYR B 12 2.296 3.664 -8.720 1.00 0.00 O ATOM 0 H TYR B 12 5.285 2.796 -2.368 1.00 0.00 H new ATOM 0 HA TYR B 12 4.837 0.690 -4.323 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.350 3.254 -4.149 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.012 2.019 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.711 1.191 -7.117 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.168 4.296 -4.657 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.111 1.751 -8.858 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.527 4.867 -6.380 1.00 0.00 H new ATOM 0 HH TYR B 12 1.741 4.414 -8.421 1.00 0.00 H new ATOM 688 N PHE B 13 6.877 -0.759 -3.946 1.00 0.00 N ATOM 689 CA PHE B 13 7.979 -1.638 -3.580 1.00 0.00 C ATOM 690 C PHE B 13 8.920 -1.775 -4.736 1.00 0.00 C ATOM 691 O PHE B 13 8.535 -2.202 -5.825 1.00 0.00 O ATOM 692 CB PHE B 13 7.506 -3.013 -3.136 1.00 0.00 C ATOM 693 CG PHE B 13 8.552 -3.734 -2.334 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.763 -3.379 -1.013 1.00 0.00 C ATOM 695 CD2 PHE B 13 9.324 -4.765 -2.886 1.00 0.00 C ATOM 696 CE1 PHE B 13 9.705 -4.028 -0.244 1.00 0.00 C ATOM 697 CE2 PHE B 13 10.273 -5.422 -2.128 1.00 0.00 C ATOM 698 CZ PHE B 13 10.464 -5.060 -0.797 1.00 0.00 C ATOM 0 H PHE B 13 6.269 -1.112 -4.685 1.00 0.00 H new ATOM 0 HA PHE B 13 8.489 -1.183 -2.731 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.599 -2.910 -2.540 1.00 0.00 H new ATOM 0 HB3 PHE B 13 7.246 -3.608 -4.012 1.00 0.00 H new ATOM 0 HD1 PHE B 13 8.180 -2.581 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE B 13 9.175 -5.049 -3.917 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.855 -3.738 0.785 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.864 -6.213 -2.565 1.00 0.00 H new ATOM 0 HZ PHE B 13 11.197 -5.576 -0.195 1.00 0.00 H new ATOM 708 N ASN B 14 10.160 -1.409 -4.488 1.00 0.00 N ATOM 709 CA ASN B 14 11.165 -1.482 -5.503 1.00 0.00 C ATOM 710 C ASN B 14 11.922 -2.767 -5.309 1.00 0.00 C ATOM 711 O ASN B 14 13.016 -2.745 -4.777 1.00 0.00 O ATOM 712 CB ASN B 14 12.127 -0.290 -5.414 1.00 0.00 C ATOM 713 CG ASN B 14 12.913 -0.028 -6.688 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.055 0.424 -6.640 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.308 -0.296 -7.829 1.00 0.00 N ATOM 0 H ASN B 14 10.487 -1.059 -3.588 1.00 0.00 H new ATOM 0 HA ASN B 14 10.696 -1.453 -6.486 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.557 0.604 -5.161 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.828 -0.463 -4.597 1.00 0.00 H new ATOM 0 HD21 ASN B 14 12.789 -0.129 -8.713 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.359 -0.670 -7.828 1.00 0.00 H new ATOM 722 N ARG B 15 11.314 -3.887 -5.684 1.00 0.00 N ATOM 723 CA ARG B 15 11.935 -5.194 -5.484 1.00 0.00 C ATOM 724 C ARG B 15 13.420 -5.220 -5.883 1.00 0.00 C ATOM 725 O ARG B 15 14.156 -6.083 -5.399 1.00 0.00 O ATOM 726 CB ARG B 15 11.123 -6.317 -6.143 1.00 0.00 C ATOM 727 CG ARG B 15 11.962 -7.373 -6.845 1.00 0.00 C ATOM 728 CD ARG B 15 11.119 -8.572 -7.275 1.00 0.00 C ATOM 729 NE ARG B 15 10.097 -8.214 -8.262 1.00 0.00 N ATOM 730 CZ ARG B 15 8.840 -7.872 -7.958 1.00 0.00 C ATOM 731 NH1 ARG B 15 8.430 -7.840 -6.691 1.00 0.00 N ATOM 732 NH2 ARG B 15 7.986 -7.565 -8.929 1.00 0.00 N ATOM 0 H ARG B 15 10.395 -3.918 -6.126 1.00 0.00 H new ATOM 0 HA ARG B 15 11.920 -5.384 -4.411 1.00 0.00 H new ATOM 0 HB2 ARG B 15 10.514 -6.803 -5.381 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.437 -5.876 -6.866 1.00 0.00 H new ATOM 0 HG2 ARG B 15 12.442 -6.934 -7.719 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.757 -7.708 -6.179 1.00 0.00 H new ATOM 0 HD2 ARG B 15 11.771 -9.339 -7.693 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.637 -9.006 -6.399 1.00 0.00 H new ATOM 0 HE ARG B 15 10.362 -8.226 -9.247 1.00 0.00 H new ATOM 0 HH11 ARG B 15 9.077 -8.078 -5.939 1.00 0.00 H new ATOM 0 HH12 ARG B 15 7.469 -7.578 -6.472 1.00 0.00 H new ATOM 0 HH21 ARG B 15 8.290 -7.591 -9.902 1.00 0.00 H new ATOM 0 HH22 ARG B 15 7.027 -7.304 -8.701 1.00 0.00 H new ATOM 746 N ILE B 16 13.900 -4.244 -6.680 1.00 0.00 N ATOM 747 CA ILE B 16 15.279 -4.172 -6.994 1.00 0.00 C ATOM 748 C ILE B 16 16.034 -3.864 -5.726 1.00 0.00 C ATOM 749 O ILE B 16 16.974 -4.555 -5.327 1.00 0.00 O ATOM 750 CB ILE B 16 15.520 -3.060 -7.966 1.00 0.00 C ATOM 751 CG1 ILE B 16 15.066 -3.460 -9.363 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.977 -2.746 -7.905 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.545 -4.878 -9.532 1.00 0.00 C ATOM 0 H ILE B 16 13.328 -3.512 -7.101 1.00 0.00 H new ATOM 0 HA ILE B 16 15.607 -5.116 -7.429 1.00 0.00 H new ATOM 0 HB ILE B 16 14.942 -2.171 -7.712 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.283 -2.770 -9.677 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.904 -3.322 -10.046 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.204 -1.937 -8.599 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.241 -2.440 -6.893 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.552 -3.631 -8.178 1.00 0.00 H new ATOM 0 HD11 ILE B 16 14.254 -5.038 -10.570 1.00 0.00 H new ATOM 0 HD12 ILE B 16 15.327 -5.588 -9.261 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.680 -5.027 -8.886 1.00 0.00 H new ATOM 765 N THR B 17 15.546 -2.813 -5.096 1.00 0.00 N ATOM 766 CA THR B 17 16.049 -2.324 -3.850 1.00 0.00 C ATOM 767 C THR B 17 15.246 -2.899 -2.715 1.00 0.00 C ATOM 768 O THR B 17 15.396 -2.485 -1.564 1.00 0.00 O ATOM 769 CB THR B 17 15.987 -0.815 -3.892 1.00 0.00 C ATOM 770 OG1 THR B 17 14.657 -0.345 -3.750 1.00 0.00 O ATOM 771 CG2 THR B 17 16.545 -0.341 -5.203 1.00 0.00 C ATOM 0 H THR B 17 14.764 -2.267 -5.458 1.00 0.00 H new ATOM 0 HA THR B 17 17.083 -2.630 -3.688 1.00 0.00 H new ATOM 0 HB THR B 17 16.573 -0.423 -3.061 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.511 0.412 -4.355 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.505 0.748 -5.243 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.580 -0.670 -5.298 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.956 -0.756 -6.021 1.00 0.00 H new ATOM 779 N GLY B 18 14.346 -3.826 -3.095 1.00 0.00 N ATOM 780 CA GLY B 18 13.403 -4.436 -2.180 1.00 0.00 C ATOM 781 C GLY B 18 13.029 -3.477 -1.077 1.00 0.00 C ATOM 782 O GLY B 18 12.801 -3.872 0.067 1.00 0.00 O ATOM 0 H GLY B 18 14.264 -4.164 -4.054 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.508 -4.740 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.838 -5.339 -1.751 1.00 0.00 H new ATOM 786 N LYS B 19 13.002 -2.192 -1.442 1.00 0.00 N ATOM 787 CA LYS B 19 12.688 -1.138 -0.517 1.00 0.00 C ATOM 788 C LYS B 19 11.319 -0.561 -0.821 1.00 0.00 C ATOM 789 O LYS B 19 10.750 -0.810 -1.885 1.00 0.00 O ATOM 790 CB LYS B 19 13.789 -0.085 -0.533 1.00 0.00 C ATOM 791 CG LYS B 19 13.478 1.087 -1.415 1.00 0.00 C ATOM 792 CD LYS B 19 14.025 2.389 -0.851 1.00 0.00 C ATOM 793 CE LYS B 19 12.966 3.145 -0.064 1.00 0.00 C ATOM 794 NZ LYS B 19 13.376 4.548 0.219 1.00 0.00 N ATOM 0 H LYS B 19 13.199 -1.870 -2.389 1.00 0.00 H new ATOM 0 HA LYS B 19 12.643 -1.539 0.496 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.958 0.269 0.484 1.00 0.00 H new ATOM 0 HB3 LYS B 19 14.718 -0.546 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.899 0.916 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.398 1.171 -1.538 1.00 0.00 H new ATOM 0 HD2 LYS B 19 14.877 2.177 -0.205 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.390 3.015 -1.666 1.00 0.00 H new ATOM 0 HE2 LYS B 19 12.031 3.147 -0.624 1.00 0.00 H new ATOM 0 HE3 LYS B 19 12.774 2.627 0.876 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 12.587 5.057 0.667 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.196 4.548 0.859 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 13.632 5.021 -0.671 1.00 0.00 H new ATOM 808 N ARG B 20 10.768 0.159 0.141 1.00 0.00 N ATOM 809 CA ARG B 20 9.428 0.706 -0.015 1.00 0.00 C ATOM 810 C ARG B 20 9.332 2.219 0.092 1.00 0.00 C ATOM 811 O ARG B 20 10.061 2.871 0.841 1.00 0.00 O ATOM 812 CB ARG B 20 8.491 0.056 1.003 1.00 0.00 C ATOM 813 CG ARG B 20 8.615 0.624 2.410 1.00 0.00 C ATOM 814 CD ARG B 20 7.734 -0.132 3.394 1.00 0.00 C ATOM 815 NE ARG B 20 8.299 -1.434 3.751 1.00 0.00 N ATOM 816 CZ ARG B 20 9.100 -1.645 4.801 1.00 0.00 C ATOM 817 NH1 ARG B 20 9.440 -0.642 5.609 1.00 0.00 N ATOM 818 NH2 ARG B 20 9.564 -2.866 5.043 1.00 0.00 N ATOM 0 H ARG B 20 11.220 0.378 1.029 1.00 0.00 H new ATOM 0 HA ARG B 20 9.132 0.470 -1.037 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.462 0.176 0.663 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.693 -1.015 1.035 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.654 0.571 2.735 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.336 1.678 2.405 1.00 0.00 H new ATOM 0 HD2 ARG B 20 7.603 0.466 4.296 1.00 0.00 H new ATOM 0 HD3 ARG B 20 6.744 -0.274 2.959 1.00 0.00 H new ATOM 0 HE ARG B 20 8.067 -2.233 3.160 1.00 0.00 H new ATOM 0 HH11 ARG B 20 9.089 0.299 5.430 1.00 0.00 H new ATOM 0 HH12 ARG B 20 10.052 -0.815 6.407 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.309 -3.639 4.429 1.00 0.00 H new ATOM 0 HH22 ARG B 20 10.175 -3.030 5.843 1.00 0.00 H new ATOM 832 N GLN B 21 8.379 2.745 -0.674 1.00 0.00 N ATOM 833 CA GLN B 21 8.074 4.159 -0.728 1.00 0.00 C ATOM 834 C GLN B 21 6.568 4.356 -0.560 1.00 0.00 C ATOM 835 O GLN B 21 5.802 3.413 -0.723 1.00 0.00 O ATOM 836 CB GLN B 21 8.420 4.696 -2.095 1.00 0.00 C ATOM 837 CG GLN B 21 9.705 4.205 -2.674 1.00 0.00 C ATOM 838 CD GLN B 21 10.616 5.308 -3.142 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.174 6.036 -4.150 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.705 5.504 -2.604 1.00 0.00 N flip ATOM 0 H GLN B 21 7.788 2.181 -1.285 1.00 0.00 H new ATOM 0 HA GLN B 21 8.637 4.667 0.055 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.612 4.441 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.459 5.784 -2.039 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.226 3.608 -1.926 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.487 3.545 -3.513 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.004 4.914 -1.827 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.309 6.256 -2.935 1.00 0.00 H new ATOM 849 N PHE B 22 6.140 5.587 -0.332 1.00 0.00 N ATOM 850 CA PHE B 22 4.713 5.900 -0.265 1.00 0.00 C ATOM 851 C PHE B 22 4.374 6.749 -1.503 1.00 0.00 C ATOM 852 O PHE B 22 3.538 7.654 -1.468 1.00 0.00 O ATOM 853 CB PHE B 22 4.410 6.673 1.010 1.00 0.00 C ATOM 854 CG PHE B 22 4.481 5.824 2.244 1.00 0.00 C ATOM 855 CD1 PHE B 22 3.504 4.868 2.505 1.00 0.00 C ATOM 856 CD2 PHE B 22 5.527 5.973 3.148 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.568 4.083 3.639 1.00 0.00 C ATOM 858 CE2 PHE B 22 5.597 5.190 4.284 1.00 0.00 C ATOM 859 CZ PHE B 22 4.616 4.246 4.527 1.00 0.00 C ATOM 0 H PHE B 22 6.755 6.388 -0.190 1.00 0.00 H new ATOM 0 HA PHE B 22 4.114 4.989 -0.252 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.115 7.499 1.103 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.415 7.111 0.934 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.686 4.739 1.812 1.00 0.00 H new ATOM 0 HD2 PHE B 22 6.294 6.710 2.960 1.00 0.00 H new ATOM 0 HE1 PHE B 22 2.803 3.345 3.832 1.00 0.00 H new ATOM 0 HE2 PHE B 22 6.414 5.315 4.979 1.00 0.00 H new ATOM 0 HZ PHE B 22 4.668 3.633 5.415 1.00 0.00 H new ATOM 869 N GLU B 23 5.132 6.469 -2.565 1.00 0.00 N ATOM 870 CA GLU B 23 5.092 7.179 -3.834 1.00 0.00 C ATOM 871 C GLU B 23 5.392 6.294 -4.995 1.00 0.00 C ATOM 872 O GLU B 23 6.017 5.257 -4.834 1.00 0.00 O ATOM 873 CB GLU B 23 6.215 8.211 -3.799 1.00 0.00 C ATOM 874 CG GLU B 23 7.224 8.078 -4.946 1.00 0.00 C ATOM 875 CD GLU B 23 8.464 8.931 -4.750 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.110 8.810 -3.687 1.00 0.00 O ATOM 877 OE2 GLU B 23 8.791 9.718 -5.663 1.00 0.00 O ATOM 0 H GLU B 23 5.815 5.711 -2.559 1.00 0.00 H new ATOM 0 HA GLU B 23 4.093 7.599 -3.954 1.00 0.00 H new ATOM 0 HB2 GLU B 23 5.778 9.209 -3.828 1.00 0.00 H new ATOM 0 HB3 GLU B 23 6.745 8.123 -2.851 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.520 7.033 -5.042 1.00 0.00 H new ATOM 0 HG3 GLU B 23 6.741 8.360 -5.882 1.00 0.00 H new ATOM 884 N ARG B 24 5.051 6.813 -6.173 1.00 0.00 N ATOM 885 CA ARG B 24 5.391 6.185 -7.415 1.00 0.00 C ATOM 886 C ARG B 24 6.662 6.869 -7.921 1.00 0.00 C ATOM 887 O ARG B 24 6.628 7.874 -8.634 1.00 0.00 O ATOM 888 CB ARG B 24 4.274 6.272 -8.408 1.00 0.00 C ATOM 889 CG ARG B 24 4.705 5.748 -9.732 1.00 0.00 C ATOM 890 CD ARG B 24 3.760 6.194 -10.824 1.00 0.00 C ATOM 891 NE ARG B 24 4.345 6.073 -12.151 1.00 0.00 N ATOM 892 CZ ARG B 24 5.194 6.958 -12.684 1.00 0.00 C ATOM 893 NH1 ARG B 24 5.581 8.028 -11.992 1.00 0.00 N ATOM 894 NH2 ARG B 24 5.662 6.771 -13.914 1.00 0.00 N ATOM 0 H ARG B 24 4.530 7.684 -6.276 1.00 0.00 H new ATOM 0 HA ARG B 24 5.563 5.118 -7.271 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.416 5.704 -8.048 1.00 0.00 H new ATOM 0 HB3 ARG B 24 3.951 7.308 -8.509 1.00 0.00 H new ATOM 0 HG2 ARG B 24 5.714 6.096 -9.954 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.743 4.659 -9.701 1.00 0.00 H new ATOM 0 HD2 ARG B 24 2.848 5.598 -10.777 1.00 0.00 H new ATOM 0 HD3 ARG B 24 3.473 7.231 -10.650 1.00 0.00 H new ATOM 0 HE ARG B 24 4.091 5.260 -12.711 1.00 0.00 H new ATOM 0 HH11 ARG B 24 5.229 8.178 -11.046 1.00 0.00 H new ATOM 0 HH12 ARG B 24 6.229 8.697 -12.408 1.00 0.00 H new ATOM 0 HH21 ARG B 24 5.373 5.953 -14.451 1.00 0.00 H new ATOM 0 HH22 ARG B 24 6.310 7.446 -14.321 1.00 0.00 H new ATOM 908 N PRO B 25 7.792 6.330 -7.461 1.00 0.00 N ATOM 909 CA PRO B 25 9.154 6.812 -7.713 1.00 0.00 C ATOM 910 C PRO B 25 9.416 7.302 -9.105 1.00 0.00 C ATOM 911 O PRO B 25 8.822 6.848 -10.085 1.00 0.00 O ATOM 912 CB PRO B 25 10.027 5.624 -7.409 1.00 0.00 C ATOM 913 CG PRO B 25 9.115 4.557 -6.899 1.00 0.00 C ATOM 914 CD PRO B 25 7.820 5.195 -6.576 1.00 0.00 C ATOM 0 HA PRO B 25 9.347 7.690 -7.097 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.555 5.290 -8.302 1.00 0.00 H new ATOM 0 HB3 PRO B 25 10.784 5.877 -6.667 1.00 0.00 H new ATOM 0 HG2 PRO B 25 8.981 3.777 -7.648 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.539 4.081 -6.015 1.00 0.00 H new ATOM 0 HD2 PRO B 25 6.982 4.522 -6.756 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.768 5.497 -5.530 1.00 0.00 H new ATOM 922 N SER B 26 10.328 8.251 -9.158 1.00 0.00 N ATOM 923 CA SER B 26 10.724 8.859 -10.383 1.00 0.00 C ATOM 924 C SER B 26 11.572 7.956 -11.221 1.00 0.00 C ATOM 925 O SER B 26 12.223 7.022 -10.755 1.00 0.00 O ATOM 926 CB SER B 26 11.440 10.170 -10.154 1.00 0.00 C ATOM 927 OG SER B 26 12.778 9.968 -9.725 1.00 0.00 O ATOM 0 H SER B 26 10.811 8.616 -8.337 1.00 0.00 H new ATOM 0 HA SER B 26 9.802 9.057 -10.929 1.00 0.00 H new ATOM 0 HB2 SER B 26 11.437 10.752 -11.075 1.00 0.00 H new ATOM 0 HB3 SER B 26 10.902 10.753 -9.407 1.00 0.00 H new ATOM 0 HG SER B 26 13.212 10.836 -9.588 1.00 0.00 H new ATOM 933 N ASP B 27 11.498 8.273 -12.472 1.00 0.00 N ATOM 934 CA ASP B 27 12.166 7.570 -13.520 1.00 0.00 C ATOM 935 C ASP B 27 13.507 8.210 -13.895 1.00 0.00 C ATOM 936 O ASP B 27 14.438 7.458 -14.252 1.00 0.00 O ATOM 937 CB ASP B 27 11.205 7.515 -14.683 1.00 0.00 C ATOM 938 CG ASP B 27 11.706 8.204 -15.942 1.00 0.00 C ATOM 939 OD1 ASP B 27 11.445 9.415 -16.100 1.00 0.00 O ATOM 940 OD2 ASP B 27 12.360 7.531 -16.767 1.00 0.00 O ATOM 941 OXT ASP B 27 13.613 9.454 -13.830 1.00 0.00 O ATOM 0 H ASP B 27 10.947 9.063 -12.807 1.00 0.00 H new ATOM 0 HA ASP B 27 12.430 6.563 -13.196 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.992 6.471 -14.914 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.263 7.973 -14.383 1.00 0.00 H new