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+ -134:sc= -0.086 (180deg=0) USER MOD Set 1.2: B 21 GLN :FLIP amide:sc= -4.2! C(o=-6.4!,f=-4.3!) USER MOD Set 2.1: B 14 ASN : amide:sc= -1.69 K(o=-2.6,f=-3.9!) USER MOD Set 2.2: B 17 THR OG1 : rot -102:sc= -0.877 USER MOD Set 3.1: A 14 ASN : amide:sc= -15.7! C(o=-19!,f=-33!) USER MOD Set 3.2: A 17 THR OG1 : rot 160:sc= -3.45! USER MOD Set 4.1: A 12 TYR OH : rot 15:sc= -0.601 USER MOD Set 4.2: B 8 LYS NZ :NH3+ -150:sc=-0.00497 (180deg=-0.567) USER MOD Set 5.1: A 10 CYS SG : rot -118:sc= -9.9! USER MOD Set 5.2: B 10 CYS SG : rot -97:sc= -9.42! 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= -3.23! C(o=-5.5!,f=-3.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -122:sc= 0.0286 (180deg=-0.455) USER MOD Single : B 1 LYS NZ :NH3+ -161:sc= -0.0945 (180deg=-0.441) USER MOD Single : B 12 TYR OH : rot -172:sc= -0.123 USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 8.021 5.761 -12.260 1.00 0.00 N ATOM 26 CA LEU A 2 8.990 4.918 -11.602 1.00 0.00 C ATOM 27 C LEU A 2 9.520 3.761 -12.492 1.00 0.00 C ATOM 28 O LEU A 2 8.984 3.432 -13.552 1.00 0.00 O ATOM 29 CB LEU A 2 8.483 4.499 -10.206 1.00 0.00 C ATOM 30 CG LEU A 2 7.998 3.096 -10.017 1.00 0.00 C ATOM 31 CD1 LEU A 2 7.070 3.016 -8.854 1.00 0.00 C ATOM 32 CD2 LEU A 2 7.287 2.610 -11.198 1.00 0.00 C ATOM 0 HA LEU A 2 9.890 5.509 -11.432 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.291 4.670 -9.494 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.670 5.171 -9.933 1.00 0.00 H new ATOM 0 HG LEU A 2 8.879 2.477 -9.845 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.727 1.988 -8.732 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.590 3.335 -7.951 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.212 3.666 -9.027 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.949 1.588 -11.025 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.425 3.249 -11.392 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.955 2.630 -12.059 1.00 0.00 H new ATOM 44 N PRO A 3 10.635 3.207 -12.018 1.00 0.00 N ATOM 45 CA PRO A 3 11.464 2.119 -12.605 1.00 0.00 C ATOM 46 C PRO A 3 10.962 0.706 -12.437 1.00 0.00 C ATOM 47 O PRO A 3 10.013 0.428 -11.713 1.00 0.00 O ATOM 48 CB PRO A 3 12.755 2.182 -11.794 1.00 0.00 C ATOM 49 CG PRO A 3 12.641 3.390 -10.965 1.00 0.00 C ATOM 50 CD PRO A 3 11.197 3.659 -10.800 1.00 0.00 C ATOM 0 HA PRO A 3 11.509 2.289 -13.681 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.874 1.292 -11.176 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.626 2.235 -12.447 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.120 3.241 -9.997 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.140 4.234 -11.441 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.784 3.124 -9.945 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.002 4.719 -10.637 1.00 0.00 H new ATOM 58 N PRO A 4 11.688 -0.213 -13.091 1.00 0.00 N ATOM 59 CA PRO A 4 11.467 -1.648 -13.029 1.00 0.00 C ATOM 60 C PRO A 4 11.546 -2.160 -11.632 1.00 0.00 C ATOM 61 O PRO A 4 12.127 -1.526 -10.747 1.00 0.00 O ATOM 62 CB PRO A 4 12.590 -2.178 -13.856 1.00 0.00 C ATOM 63 CG PRO A 4 12.811 -1.102 -14.798 1.00 0.00 C ATOM 64 CD PRO A 4 12.841 0.063 -13.942 1.00 0.00 C ATOM 0 HA PRO A 4 10.479 -1.946 -13.380 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.477 -2.382 -13.256 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.323 -3.109 -14.356 1.00 0.00 H new ATOM 0 HG2 PRO A 4 13.745 -1.227 -15.345 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.014 -1.041 -15.539 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.768 0.138 -13.374 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.733 0.993 -14.501 1.00 0.00 H new ATOM 72 N GLY A 5 10.926 -3.290 -11.431 1.00 0.00 N ATOM 73 CA GLY A 5 10.884 -3.867 -10.123 1.00 0.00 C ATOM 74 C GLY A 5 9.896 -3.150 -9.212 1.00 0.00 C ATOM 75 O GLY A 5 9.294 -3.768 -8.333 1.00 0.00 O ATOM 0 H GLY A 5 10.446 -3.825 -12.155 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.608 -4.919 -10.200 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.879 -3.830 -9.679 1.00 0.00 H new ATOM 79 N TRP A 6 9.725 -1.838 -9.436 1.00 0.00 N ATOM 80 CA TRP A 6 8.818 -1.022 -8.664 1.00 0.00 C ATOM 81 C TRP A 6 7.398 -1.257 -9.115 1.00 0.00 C ATOM 82 O TRP A 6 7.062 -0.987 -10.271 1.00 0.00 O ATOM 83 CB TRP A 6 9.096 0.456 -8.895 1.00 0.00 C ATOM 84 CG TRP A 6 10.021 1.132 -7.976 1.00 0.00 C ATOM 85 CD1 TRP A 6 11.103 1.802 -8.359 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.941 1.263 -6.586 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.760 2.315 -7.288 1.00 0.00 N ATOM 88 CE2 TRP A 6 11.056 1.990 -6.168 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.054 0.826 -5.658 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.279 2.279 -4.841 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.271 1.110 -4.355 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.360 1.817 -3.950 1.00 0.00 C ATOM 0 H TRP A 6 10.221 -1.325 -10.165 1.00 0.00 H new ATOM 0 HA TRP A 6 8.957 -1.288 -7.616 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.487 0.569 -9.906 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.144 0.985 -8.860 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.417 1.922 -9.385 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.628 2.850 -7.317 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.185 0.258 -5.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.142 2.845 -4.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.562 0.767 -3.616 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.499 2.016 -2.898 1.00 0.00 H new ATOM 103 N GLU A 7 6.555 -1.705 -8.217 1.00 0.00 N ATOM 104 CA GLU A 7 5.165 -1.901 -8.563 1.00 0.00 C ATOM 105 C GLU A 7 4.290 -1.344 -7.475 1.00 0.00 C ATOM 106 O GLU A 7 4.220 -1.894 -6.373 1.00 0.00 O ATOM 107 CB GLU A 7 4.823 -3.365 -8.813 1.00 0.00 C ATOM 108 CG GLU A 7 5.792 -4.083 -9.741 1.00 0.00 C ATOM 109 CD GLU A 7 5.378 -3.996 -11.198 1.00 0.00 C ATOM 110 OE1 GLU A 7 5.703 -2.982 -11.850 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.727 -4.944 -11.686 1.00 0.00 O ATOM 0 H GLU A 7 6.800 -1.938 -7.255 1.00 0.00 H new ATOM 0 HA GLU A 7 4.984 -1.370 -9.497 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.797 -3.889 -7.857 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.820 -3.425 -9.236 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.787 -3.654 -9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.860 -5.131 -9.449 1.00 0.00 H new ATOM 118 N LYS A 8 3.637 -0.237 -7.790 1.00 0.00 N ATOM 119 CA LYS A 8 2.760 0.420 -6.830 1.00 0.00 C ATOM 120 C LYS A 8 1.862 -0.638 -6.162 1.00 0.00 C ATOM 121 O LYS A 8 1.238 -1.445 -6.856 1.00 0.00 O ATOM 122 CB LYS A 8 1.855 1.473 -7.520 1.00 0.00 C ATOM 123 CG LYS A 8 1.229 2.463 -6.538 1.00 0.00 C ATOM 124 CD LYS A 8 0.317 3.455 -7.242 1.00 0.00 C ATOM 125 CE LYS A 8 -0.539 4.223 -6.247 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.032 5.511 -6.811 1.00 0.00 N ATOM 0 H LYS A 8 3.696 0.225 -8.698 1.00 0.00 H new ATOM 0 HA LYS A 8 3.382 0.925 -6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.443 2.023 -8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.062 0.960 -8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.660 1.918 -5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.017 3.003 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.917 4.154 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.326 2.925 -7.945 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.389 3.609 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.042 4.421 -5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.611 6.002 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.222 6.109 -7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.608 5.322 -7.656 1.00 0.00 H new ATOM 140 N ARG A 9 1.801 -0.642 -4.832 1.00 0.00 N ATOM 141 CA ARG A 9 0.981 -1.616 -4.107 1.00 0.00 C ATOM 142 C ARG A 9 0.091 -0.919 -3.085 1.00 0.00 C ATOM 143 O ARG A 9 0.505 0.065 -2.480 1.00 0.00 O ATOM 144 CB ARG A 9 1.880 -2.639 -3.405 1.00 0.00 C ATOM 145 CG ARG A 9 1.492 -4.085 -3.675 1.00 0.00 C ATOM 146 CD ARG A 9 1.910 -4.529 -5.069 1.00 0.00 C ATOM 147 NE ARG A 9 3.299 -4.332 -5.319 1.00 0.00 N ATOM 148 CZ ARG A 9 4.216 -5.260 -5.147 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.963 -6.391 -4.493 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.388 -5.023 -5.638 1.00 0.00 N ATOM 0 H ARG A 9 2.306 0.013 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 9 0.344 -2.131 -4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.910 -2.483 -3.725 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.849 -2.459 -2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.959 -4.732 -2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.414 -4.199 -3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.669 -5.584 -5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.331 -3.978 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 9 3.601 -3.416 -5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.034 -6.560 -4.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.698 -7.089 -4.378 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.567 -4.149 -6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.134 -5.710 -5.532 1.00 0.00 H new ATOM 164 N CYS A 10 -1.132 -1.422 -2.894 1.00 0.00 N ATOM 165 CA CYS A 10 -2.051 -0.808 -1.933 1.00 0.00 C ATOM 166 C CYS A 10 -2.752 -1.830 -1.047 1.00 0.00 C ATOM 167 O CYS A 10 -3.394 -2.762 -1.534 1.00 0.00 O ATOM 168 CB CYS A 10 -3.110 0.048 -2.643 1.00 0.00 C ATOM 169 SG CYS A 10 -2.456 1.134 -3.952 1.00 0.00 S ATOM 0 H CYS A 10 -1.503 -2.237 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.432 -0.176 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.860 -0.613 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.619 0.662 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.679 2.376 -3.637 1.00 0.00 H new ATOM 174 N PHE A 11 -2.655 -1.607 0.265 1.00 0.00 N ATOM 175 CA PHE A 11 -3.310 -2.459 1.246 1.00 0.00 C ATOM 176 C PHE A 11 -4.020 -1.594 2.286 1.00 0.00 C ATOM 177 O PHE A 11 -3.443 -0.637 2.808 1.00 0.00 O ATOM 178 CB PHE A 11 -2.317 -3.401 1.953 1.00 0.00 C ATOM 179 CG PHE A 11 -1.407 -2.716 2.933 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.851 -2.431 4.215 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.115 -2.369 2.582 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.020 -1.811 5.127 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.719 -1.746 3.491 1.00 0.00 C ATOM 184 CZ PHE A 11 0.266 -1.467 4.765 1.00 0.00 C ATOM 0 H PHE A 11 -2.124 -0.836 0.670 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.032 -3.078 0.713 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.878 -4.175 2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.709 -3.902 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.857 -2.697 4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.246 -2.587 1.588 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.377 -1.595 6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.725 -1.477 3.205 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.917 -0.981 5.476 1.00 0.00 H new ATOM 194 N TYR A 12 -5.253 -1.949 2.607 1.00 0.00 N ATOM 195 CA TYR A 12 -6.014 -1.233 3.615 1.00 0.00 C ATOM 196 C TYR A 12 -5.497 -1.638 4.983 1.00 0.00 C ATOM 197 O TYR A 12 -5.152 -2.802 5.186 1.00 0.00 O ATOM 198 CB TYR A 12 -7.506 -1.568 3.517 1.00 0.00 C ATOM 199 CG TYR A 12 -8.264 -0.568 2.674 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.721 0.606 3.221 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.535 -0.798 1.332 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.431 1.508 2.496 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.241 0.101 0.580 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.702 1.263 1.166 1.00 0.00 C ATOM 205 OH TYR A 12 -10.411 2.183 0.425 1.00 0.00 O ATOM 0 H TYR A 12 -5.749 -2.732 2.182 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.895 -0.161 3.458 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.625 -2.564 3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.936 -1.596 4.518 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.509 0.818 4.259 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.180 -1.708 0.871 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.783 2.417 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.436 -0.097 -0.464 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.439 3.037 0.904 1.00 0.00 H new ATOM 215 N PHE A 13 -5.446 -0.704 5.921 1.00 0.00 N ATOM 216 CA PHE A 13 -4.986 -1.027 7.270 1.00 0.00 C ATOM 217 C PHE A 13 -5.962 -0.501 8.291 1.00 0.00 C ATOM 218 O PHE A 13 -6.128 0.711 8.440 1.00 0.00 O ATOM 219 CB PHE A 13 -3.616 -0.445 7.566 1.00 0.00 C ATOM 220 CG PHE A 13 -2.944 -1.138 8.717 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.169 -2.252 8.487 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.069 -0.669 10.022 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.532 -2.895 9.520 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.427 -1.297 11.061 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.655 -2.418 10.814 1.00 0.00 C ATOM 0 H PHE A 13 -5.712 0.271 5.780 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.918 -2.113 7.328 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.989 -0.526 6.678 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.715 0.617 7.791 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.060 -2.626 7.480 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.679 0.200 10.220 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.935 -3.773 9.323 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.524 -0.917 12.067 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.150 -2.919 11.627 1.00 0.00 H new ATOM 235 N ASN A 14 -6.580 -1.413 9.015 1.00 0.00 N ATOM 236 CA ASN A 14 -7.507 -1.035 10.040 1.00 0.00 C ATOM 237 C ASN A 14 -6.778 -1.039 11.352 1.00 0.00 C ATOM 238 O ASN A 14 -6.790 -2.042 12.045 1.00 0.00 O ATOM 239 CB ASN A 14 -8.716 -1.966 10.143 1.00 0.00 C ATOM 240 CG ASN A 14 -8.408 -3.423 9.946 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.303 -3.782 9.592 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.410 -4.271 10.158 1.00 0.00 N ATOM 0 H ASN A 14 -6.451 -2.419 8.906 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.893 -0.048 9.785 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.175 -1.835 11.123 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.455 -1.662 9.402 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.268 -5.272 10.024 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.321 -3.920 10.455 1.00 0.00 H new ATOM 249 N ARG A 15 -6.113 0.058 11.674 1.00 0.00 N ATOM 250 CA ARG A 15 -5.338 0.139 12.898 1.00 0.00 C ATOM 251 C ARG A 15 -6.123 -0.323 14.141 1.00 0.00 C ATOM 252 O ARG A 15 -5.508 -0.591 15.175 1.00 0.00 O ATOM 253 CB ARG A 15 -4.730 1.533 13.065 1.00 0.00 C ATOM 254 CG ARG A 15 -4.428 1.901 14.506 1.00 0.00 C ATOM 255 CD ARG A 15 -3.837 3.301 14.634 1.00 0.00 C ATOM 256 NE ARG A 15 -4.872 4.316 14.833 1.00 0.00 N ATOM 257 CZ ARG A 15 -5.474 4.554 16.002 1.00 0.00 C ATOM 258 NH1 ARG A 15 -5.149 3.854 17.087 1.00 0.00 N ATOM 259 NH2 ARG A 15 -6.406 5.497 16.086 1.00 0.00 N ATOM 0 H ARG A 15 -6.095 0.904 11.104 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.514 -0.569 12.806 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.809 1.589 12.485 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.415 2.271 12.647 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.344 1.841 15.094 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.731 1.175 14.926 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.140 3.325 15.471 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.265 3.537 13.736 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.152 4.877 14.029 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.434 3.128 17.031 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.615 4.044 17.975 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.661 6.037 15.259 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.867 5.681 16.977 1.00 0.00 H new ATOM 273 N ILE A 16 -7.459 -0.499 14.046 1.00 0.00 N ATOM 274 CA ILE A 16 -8.210 -1.001 15.137 1.00 0.00 C ATOM 275 C ILE A 16 -7.814 -2.432 15.372 1.00 0.00 C ATOM 276 O ILE A 16 -7.394 -2.830 16.460 1.00 0.00 O ATOM 277 CB ILE A 16 -9.669 -0.959 14.816 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.192 0.470 14.862 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.347 -1.846 15.805 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.190 1.555 15.218 1.00 0.00 C ATOM 0 H ILE A 16 -8.007 -0.291 13.211 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.015 -0.394 16.021 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.868 -1.311 13.804 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.618 0.707 13.887 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.007 0.510 15.584 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.420 -1.851 15.614 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.957 -2.860 15.712 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.160 -1.477 16.813 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.688 2.525 15.216 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.779 1.360 16.208 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.383 1.560 14.485 1.00 0.00 H new ATOM 292 N THR A 17 -7.920 -3.177 14.289 1.00 0.00 N ATOM 293 CA THR A 17 -7.554 -4.558 14.257 1.00 0.00 C ATOM 294 C THR A 17 -6.213 -4.681 13.583 1.00 0.00 C ATOM 295 O THR A 17 -5.819 -5.761 13.138 1.00 0.00 O ATOM 296 CB THR A 17 -8.650 -5.342 13.561 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.432 -5.425 12.167 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.992 -4.708 13.839 1.00 0.00 C ATOM 0 H THR A 17 -8.270 -2.823 13.398 1.00 0.00 H new ATOM 0 HA THR A 17 -7.454 -4.975 15.259 1.00 0.00 H new ATOM 0 HB THR A 17 -8.636 -6.357 13.958 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.946 -6.174 11.800 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.774 -5.276 13.336 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.178 -4.706 14.913 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.994 -3.683 13.469 1.00 0.00 H new ATOM 306 N GLY A 18 -5.555 -3.509 13.482 1.00 0.00 N ATOM 307 CA GLY A 18 -4.288 -3.360 12.795 1.00 0.00 C ATOM 308 C GLY A 18 -4.146 -4.348 11.667 1.00 0.00 C ATOM 309 O GLY A 18 -3.049 -4.828 11.380 1.00 0.00 O ATOM 0 H GLY A 18 -5.905 -2.639 13.884 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.203 -2.346 12.404 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.471 -3.497 13.504 1.00 0.00 H new ATOM 313 N LYS A 19 -5.283 -4.681 11.050 1.00 0.00 N ATOM 314 CA LYS A 19 -5.303 -5.641 9.980 1.00 0.00 C ATOM 315 C LYS A 19 -4.976 -5.032 8.643 1.00 0.00 C ATOM 316 O LYS A 19 -5.110 -3.828 8.435 1.00 0.00 O ATOM 317 CB LYS A 19 -6.653 -6.292 9.909 1.00 0.00 C ATOM 318 CG LYS A 19 -6.715 -7.555 10.689 1.00 0.00 C ATOM 319 CD LYS A 19 -7.940 -8.386 10.335 1.00 0.00 C ATOM 320 CE LYS A 19 -7.562 -9.809 9.950 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.970 -10.795 10.990 1.00 0.00 N ATOM 0 H LYS A 19 -6.196 -4.291 11.285 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.531 -6.378 10.201 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.407 -5.600 10.283 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.899 -6.499 8.868 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.814 -8.140 10.503 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.730 -7.323 11.754 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.623 -8.408 11.184 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.473 -7.915 9.509 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.034 -10.066 9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.485 -9.869 9.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.694 -11.751 10.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.500 -10.566 11.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.001 -10.757 11.119 1.00 0.00 H new ATOM 335 N ARG A 20 -4.561 -5.886 7.734 1.00 0.00 N ATOM 336 CA ARG A 20 -4.237 -5.450 6.399 1.00 0.00 C ATOM 337 C ARG A 20 -4.873 -6.312 5.343 1.00 0.00 C ATOM 338 O ARG A 20 -4.916 -7.541 5.447 1.00 0.00 O ATOM 339 CB ARG A 20 -2.745 -5.409 6.178 1.00 0.00 C ATOM 340 CG ARG A 20 -2.081 -6.778 6.104 1.00 0.00 C ATOM 341 CD ARG A 20 -1.307 -6.955 4.806 1.00 0.00 C ATOM 342 NE ARG A 20 -0.099 -6.127 4.766 1.00 0.00 N ATOM 343 CZ ARG A 20 1.032 -6.476 4.145 1.00 0.00 C ATOM 344 NH1 ARG A 20 1.126 -7.640 3.506 1.00 0.00 N ATOM 345 NH2 ARG A 20 2.076 -5.653 4.162 1.00 0.00 N ATOM 0 H ARG A 20 -4.441 -6.886 7.897 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.642 -4.442 6.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.542 -4.870 5.253 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.286 -4.839 6.986 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.406 -6.902 6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.840 -7.556 6.185 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.031 -8.003 4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.950 -6.699 3.964 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.123 -5.226 5.243 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.329 -8.277 3.487 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.995 -7.895 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.012 -4.758 4.648 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.941 -5.916 3.689 1.00 0.00 H new ATOM 359 N GLN A 21 -5.360 -5.643 4.322 1.00 0.00 N ATOM 360 CA GLN A 21 -5.997 -6.302 3.214 1.00 0.00 C ATOM 361 C GLN A 21 -5.891 -5.429 1.987 1.00 0.00 C ATOM 362 O GLN A 21 -6.009 -4.216 2.095 1.00 0.00 O ATOM 363 CB GLN A 21 -7.457 -6.544 3.515 1.00 0.00 C ATOM 364 CG GLN A 21 -7.905 -5.976 4.833 1.00 0.00 C ATOM 365 CD GLN A 21 -9.254 -6.475 5.266 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.284 -6.068 4.559 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -9.370 -7.224 6.236 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.323 -4.627 4.240 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.502 -7.258 3.043 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.060 -6.109 2.718 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.647 -7.617 3.509 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.170 -6.227 5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.933 -4.889 4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.543 -7.516 6.757 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.293 -7.553 6.519 1.00 0.00 H new ATOM 376 N PHE A 22 -5.733 -6.017 0.816 1.00 0.00 N ATOM 377 CA PHE A 22 -5.685 -5.214 -0.411 1.00 0.00 C ATOM 378 C PHE A 22 -7.122 -4.870 -0.833 1.00 0.00 C ATOM 379 O PHE A 22 -7.489 -4.973 -2.006 1.00 0.00 O ATOM 380 CB PHE A 22 -4.999 -5.980 -1.538 1.00 0.00 C ATOM 381 CG PHE A 22 -3.500 -5.866 -1.539 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.787 -5.841 -0.352 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.800 -5.784 -2.730 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.418 -5.738 -0.355 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.432 -5.681 -2.736 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.743 -5.658 -1.548 1.00 0.00 C ATOM 0 H PHE A 22 -5.637 -7.023 0.679 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.115 -4.306 -0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.272 -7.033 -1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.380 -5.618 -2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.315 -5.903 0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.337 -5.801 -3.667 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.874 -5.720 0.578 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.898 -5.618 -3.673 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.334 -5.577 -1.552 1.00 0.00 H new ATOM 396 N GLU A 23 -7.943 -4.543 0.162 1.00 0.00 N ATOM 397 CA GLU A 23 -9.353 -4.273 -0.022 1.00 0.00 C ATOM 398 C GLU A 23 -9.894 -3.247 0.912 1.00 0.00 C ATOM 399 O GLU A 23 -9.430 -3.112 2.036 1.00 0.00 O ATOM 400 CB GLU A 23 -10.113 -5.551 0.311 1.00 0.00 C ATOM 401 CG GLU A 23 -11.237 -5.351 1.332 1.00 0.00 C ATOM 402 CD GLU A 23 -11.911 -6.648 1.742 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.198 -7.585 2.164 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.153 -6.726 1.645 1.00 0.00 O ATOM 0 H GLU A 23 -7.635 -4.459 1.131 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.471 -3.919 -1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.536 -5.961 -0.606 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.411 -6.290 0.697 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.831 -4.864 2.219 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.984 -4.678 0.913 1.00 0.00 H new ATOM 411 N ARG A 24 -11.000 -2.671 0.468 1.00 0.00 N ATOM 412 CA ARG A 24 -11.786 -1.798 1.272 1.00 0.00 C ATOM 413 C ARG A 24 -12.873 -2.711 1.840 1.00 0.00 C ATOM 414 O ARG A 24 -13.788 -3.152 1.142 1.00 0.00 O ATOM 415 CB ARG A 24 -12.308 -0.649 0.454 1.00 0.00 C ATOM 416 CG ARG A 24 -13.069 0.331 1.284 1.00 0.00 C ATOM 417 CD ARG A 24 -13.902 1.246 0.418 1.00 0.00 C ATOM 418 NE ARG A 24 -15.012 1.833 1.153 1.00 0.00 N ATOM 419 CZ ARG A 24 -16.162 1.202 1.413 1.00 0.00 C ATOM 420 NH1 ARG A 24 -16.354 -0.051 1.005 1.00 0.00 N ATOM 421 NH2 ARG A 24 -17.123 1.823 2.088 1.00 0.00 N ATOM 0 H ARG A 24 -11.367 -2.809 -0.474 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.234 -1.311 2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.474 -0.142 -0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.953 -1.031 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.715 -0.203 1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.375 0.923 1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.271 2.040 0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.287 0.686 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.906 2.789 1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.621 -0.538 0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.234 -0.524 1.208 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.984 2.781 2.408 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.000 1.341 2.286 1.00 0.00 H new ATOM 435 N PRO A 25 -12.677 -3.075 3.107 1.00 0.00 N ATOM 436 CA PRO A 25 -13.502 -4.031 3.851 1.00 0.00 C ATOM 437 C PRO A 25 -14.993 -3.807 3.765 1.00 0.00 C ATOM 438 O PRO A 25 -15.496 -2.682 3.724 1.00 0.00 O ATOM 439 CB PRO A 25 -12.989 -3.965 5.261 1.00 0.00 C ATOM 440 CG PRO A 25 -11.648 -3.328 5.166 1.00 0.00 C ATOM 441 CD PRO A 25 -11.558 -2.590 3.885 1.00 0.00 C ATOM 0 HA PRO A 25 -13.405 -5.024 3.411 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.657 -3.381 5.895 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.921 -4.960 5.701 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.493 -2.649 6.004 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.866 -4.085 5.221 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.621 -1.513 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.611 -2.784 3.381 1.00 0.00 H new ATOM 449 N SER A 26 -15.666 -4.944 3.729 1.00 0.00 N ATOM 450 CA SER A 26 -17.110 -5.046 3.637 1.00 0.00 C ATOM 451 C SER A 26 -17.793 -4.191 4.635 1.00 0.00 C ATOM 452 O SER A 26 -18.835 -3.590 4.367 1.00 0.00 O ATOM 453 CB SER A 26 -17.514 -6.471 3.870 1.00 0.00 C ATOM 454 OG SER A 26 -18.924 -6.629 3.869 1.00 0.00 O ATOM 0 H SER A 26 -15.205 -5.853 3.764 1.00 0.00 H new ATOM 0 HA SER A 26 -17.405 -4.709 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.078 -7.103 3.097 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.111 -6.811 4.824 1.00 0.00 H new ATOM 0 HG SER A 26 -19.148 -7.571 4.022 1.00 0.00 H new ATOM 460 N ASP A 27 -17.168 -4.146 5.775 1.00 0.00 N ATOM 461 CA ASP A 27 -17.637 -3.355 6.880 1.00 0.00 C ATOM 462 C ASP A 27 -18.833 -3.993 7.598 1.00 0.00 C ATOM 463 O ASP A 27 -19.706 -4.572 6.915 1.00 0.00 O ATOM 464 CB ASP A 27 -17.958 -1.991 6.325 1.00 0.00 C ATOM 465 CG ASP A 27 -19.356 -1.488 6.647 1.00 0.00 C ATOM 466 OD1 ASP A 27 -19.548 -0.939 7.753 1.00 0.00 O ATOM 467 OD2 ASP A 27 -20.256 -1.642 5.795 1.00 0.00 O ATOM 468 OXT ASP A 27 -18.885 -3.904 8.843 1.00 0.00 O ATOM 0 H ASP A 27 -16.309 -4.662 5.968 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.869 -3.285 7.651 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -17.231 -1.276 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.836 -2.016 5.242 1.00 0.00 H new ATOM 474 N LYS B 1 -16.335 5.901 3.738 1.00 0.00 N ATOM 475 CA LYS B 1 -15.473 4.743 3.362 1.00 0.00 C ATOM 476 C LYS B 1 -15.487 3.658 4.436 1.00 0.00 C ATOM 477 O LYS B 1 -16.177 3.779 5.450 1.00 0.00 O ATOM 478 CB LYS B 1 -14.031 5.238 3.150 1.00 0.00 C ATOM 479 CG LYS B 1 -13.849 6.235 2.009 1.00 0.00 C ATOM 480 CD LYS B 1 -12.532 6.980 2.141 1.00 0.00 C ATOM 481 CE LYS B 1 -12.216 7.790 0.898 1.00 0.00 C ATOM 482 NZ LYS B 1 -12.078 6.933 -0.314 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.060 6.046 3.007 1.00 0.00 H new ATOM 0 H2 LYS B 1 -16.797 5.709 4.650 1.00 0.00 H new ATOM 0 H3 LYS B 1 -15.750 6.757 3.820 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.866 4.308 2.443 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.682 5.700 4.074 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -13.391 4.375 2.963 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -13.880 5.710 1.054 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -14.675 6.947 2.008 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -12.574 7.642 3.006 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -11.728 6.267 2.325 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -13.006 8.523 0.734 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -11.292 8.346 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -11.560 7.454 -1.050 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -11.556 6.068 -0.070 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -13.022 6.679 -0.669 1.00 0.00 H new ATOM 498 N LEU B 2 -14.727 2.590 4.174 1.00 0.00 N ATOM 499 CA LEU B 2 -14.611 1.444 5.060 1.00 0.00 C ATOM 500 C LEU B 2 -14.571 1.794 6.569 1.00 0.00 C ATOM 501 O LEU B 2 -14.358 2.934 6.988 1.00 0.00 O ATOM 502 CB LEU B 2 -13.410 0.591 4.641 1.00 0.00 C ATOM 503 CG LEU B 2 -12.088 1.129 5.074 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.971 0.401 4.437 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.985 2.534 4.687 1.00 0.00 C ATOM 0 H LEU B 2 -14.169 2.503 3.325 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.530 0.868 4.946 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.532 -0.412 5.051 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.411 0.494 3.555 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.022 1.010 6.156 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.023 0.820 4.776 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -11.020 -0.653 4.711 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -11.044 0.498 3.354 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.019 2.929 5.003 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.076 2.621 3.604 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.783 3.102 5.165 1.00 0.00 H new ATOM 517 N PRO B 3 -14.801 0.743 7.362 1.00 0.00 N ATOM 518 CA PRO B 3 -14.856 0.726 8.836 1.00 0.00 C ATOM 519 C PRO B 3 -13.752 1.471 9.546 1.00 0.00 C ATOM 520 O PRO B 3 -12.708 1.784 8.982 1.00 0.00 O ATOM 521 CB PRO B 3 -14.754 -0.745 9.178 1.00 0.00 C ATOM 522 CG PRO B 3 -15.280 -1.446 7.981 1.00 0.00 C ATOM 523 CD PRO B 3 -15.030 -0.561 6.804 1.00 0.00 C ATOM 0 HA PRO B 3 -15.763 1.232 9.165 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.723 -1.033 9.385 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.337 -0.987 10.067 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.785 -2.408 7.851 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.345 -1.648 8.091 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -14.168 -0.902 6.230 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.883 -0.556 6.126 1.00 0.00 H new ATOM 531 N PRO B 4 -13.996 1.740 10.831 1.00 0.00 N ATOM 532 CA PRO B 4 -13.075 2.423 11.720 1.00 0.00 C ATOM 533 C PRO B 4 -11.713 1.816 11.757 1.00 0.00 C ATOM 534 O PRO B 4 -11.528 0.616 11.534 1.00 0.00 O ATOM 535 CB PRO B 4 -13.762 2.296 13.034 1.00 0.00 C ATOM 536 CG PRO B 4 -15.159 2.339 12.651 1.00 0.00 C ATOM 537 CD PRO B 4 -15.214 1.391 11.560 1.00 0.00 C ATOM 0 HA PRO B 4 -12.880 3.448 11.406 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.506 1.365 13.539 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.500 3.109 13.711 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.814 2.050 13.473 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.463 3.337 12.337 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.205 0.358 11.909 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.110 1.514 10.951 1.00 0.00 H new ATOM 545 N GLY B 5 -10.762 2.676 12.025 1.00 0.00 N ATOM 546 CA GLY B 5 -9.396 2.265 12.076 1.00 0.00 C ATOM 547 C GLY B 5 -8.799 1.986 10.700 1.00 0.00 C ATOM 548 O GLY B 5 -7.578 2.026 10.542 1.00 0.00 O ATOM 0 H GLY B 5 -10.918 3.667 12.211 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.809 3.040 12.569 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.317 1.367 12.688 1.00 0.00 H new ATOM 552 N TRP B 6 -9.650 1.704 9.696 1.00 0.00 N ATOM 553 CA TRP B 6 -9.183 1.421 8.356 1.00 0.00 C ATOM 554 C TRP B 6 -8.713 2.677 7.662 1.00 0.00 C ATOM 555 O TRP B 6 -9.249 3.767 7.874 1.00 0.00 O ATOM 556 CB TRP B 6 -10.297 0.845 7.490 1.00 0.00 C ATOM 557 CG TRP B 6 -10.520 -0.612 7.571 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.681 -1.182 7.877 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.630 -1.660 7.269 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.557 -2.541 7.927 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.292 -2.866 7.534 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.334 -1.702 6.839 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.666 -4.101 7.369 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.723 -2.906 6.666 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.369 -4.082 6.930 1.00 0.00 C ATOM 0 H TRP B 6 -10.664 1.670 9.803 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.367 0.707 8.468 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.228 1.346 7.757 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.085 1.099 6.451 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.599 -0.643 8.061 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.284 -3.199 8.209 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.798 -0.786 6.638 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.179 -5.028 7.577 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.703 -2.933 6.312 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.845 -5.016 6.789 1.00 0.00 H new ATOM 576 N GLU B 7 -7.758 2.494 6.780 1.00 0.00 N ATOM 577 CA GLU B 7 -7.248 3.579 5.973 1.00 0.00 C ATOM 578 C GLU B 7 -6.459 3.022 4.818 1.00 0.00 C ATOM 579 O GLU B 7 -5.342 2.531 4.985 1.00 0.00 O ATOM 580 CB GLU B 7 -6.398 4.558 6.771 1.00 0.00 C ATOM 581 CG GLU B 7 -5.378 3.904 7.695 1.00 0.00 C ATOM 582 CD GLU B 7 -4.386 4.899 8.266 1.00 0.00 C ATOM 583 OE1 GLU B 7 -3.490 5.342 7.517 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.506 5.235 9.463 1.00 0.00 O ATOM 0 H GLU B 7 -7.314 1.593 6.602 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.106 4.141 5.602 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.872 5.213 6.076 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -7.057 5.189 7.367 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -5.900 3.407 8.513 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.838 3.133 7.146 1.00 0.00 H new ATOM 591 N LYS B 8 -7.069 3.081 3.650 1.00 0.00 N ATOM 592 CA LYS B 8 -6.448 2.563 2.437 1.00 0.00 C ATOM 593 C LYS B 8 -5.005 3.085 2.322 1.00 0.00 C ATOM 594 O LYS B 8 -4.772 4.290 2.439 1.00 0.00 O ATOM 595 CB LYS B 8 -7.231 3.007 1.172 1.00 0.00 C ATOM 596 CG LYS B 8 -6.932 2.145 -0.051 1.00 0.00 C ATOM 597 CD LYS B 8 -7.722 2.604 -1.267 1.00 0.00 C ATOM 598 CE LYS B 8 -7.834 1.500 -2.309 1.00 0.00 C ATOM 599 NZ LYS B 8 -9.252 1.183 -2.643 1.00 0.00 N ATOM 0 H LYS B 8 -7.996 3.483 3.511 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.456 1.475 2.501 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.300 2.970 1.382 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.986 4.045 0.946 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.866 2.185 -0.273 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.173 1.105 0.169 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.719 2.916 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.238 3.475 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.308 1.803 -3.215 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -7.340 0.602 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -9.329 0.182 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -9.853 1.365 -1.814 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -9.564 1.781 -3.435 1.00 0.00 H new ATOM 613 N ARG B 9 -4.046 2.189 2.086 1.00 0.00 N ATOM 614 CA ARG B 9 -2.639 2.591 1.952 1.00 0.00 C ATOM 615 C ARG B 9 -2.075 2.145 0.605 1.00 0.00 C ATOM 616 O ARG B 9 -2.513 1.137 0.058 1.00 0.00 O ATOM 617 CB ARG B 9 -1.787 1.994 3.081 1.00 0.00 C ATOM 618 CG ARG B 9 -2.447 2.037 4.452 1.00 0.00 C ATOM 619 CD ARG B 9 -2.540 3.458 4.985 1.00 0.00 C ATOM 620 NE ARG B 9 -1.269 4.095 5.068 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.561 4.180 6.174 1.00 0.00 C ATOM 622 NH1 ARG B 9 -0.870 3.487 7.268 1.00 0.00 N ATOM 623 NH2 ARG B 9 0.463 4.968 6.151 1.00 0.00 N ATOM 0 H ARG B 9 -4.212 1.188 1.984 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.601 3.679 2.015 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.553 0.958 2.835 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.840 2.532 3.129 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.446 1.605 4.389 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.878 1.423 5.150 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.194 4.043 4.338 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.000 3.442 5.973 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.884 4.510 4.219 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.679 2.865 7.266 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -0.298 3.578 8.108 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.688 5.487 5.302 1.00 0.00 H new ATOM 0 HH22 ARG B 9 1.046 5.071 6.982 1.00 0.00 H new ATOM 637 N CYS B 10 -1.095 2.892 0.077 1.00 0.00 N ATOM 638 CA CYS B 10 -0.477 2.537 -1.207 1.00 0.00 C ATOM 639 C CYS B 10 1.029 2.784 -1.207 1.00 0.00 C ATOM 640 O CYS B 10 1.485 3.897 -1.481 1.00 0.00 O ATOM 641 CB CYS B 10 -1.114 3.299 -2.375 1.00 0.00 C ATOM 642 SG CYS B 10 -2.922 3.115 -2.503 1.00 0.00 S ATOM 0 H CYS B 10 -0.718 3.734 0.512 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.655 1.470 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.876 4.358 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.660 2.957 -3.305 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.203 2.186 -3.367 1.00 0.00 H new ATOM 647 N PHE B 11 1.801 1.728 -0.936 1.00 0.00 N ATOM 648 CA PHE B 11 3.255 1.827 -0.947 1.00 0.00 C ATOM 649 C PHE B 11 3.817 1.151 -2.199 1.00 0.00 C ATOM 650 O PHE B 11 3.448 0.021 -2.524 1.00 0.00 O ATOM 651 CB PHE B 11 3.887 1.184 0.308 1.00 0.00 C ATOM 652 CG PHE B 11 3.847 -0.320 0.320 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.798 -1.053 -0.390 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.878 -1.005 1.045 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.778 -2.441 -0.377 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.853 -2.395 1.059 1.00 0.00 C ATOM 657 CZ PHE B 11 3.804 -3.113 0.348 1.00 0.00 C ATOM 0 H PHE B 11 1.442 0.801 -0.708 1.00 0.00 H new ATOM 0 HA PHE B 11 3.508 2.887 -0.948 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.925 1.509 0.385 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.370 1.557 1.192 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.558 -0.535 -0.956 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.137 -0.452 1.603 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.520 -2.997 -0.931 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.094 -2.916 1.623 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.786 -4.193 0.359 1.00 0.00 H new ATOM 667 N TYR B 12 4.742 1.824 -2.868 1.00 0.00 N ATOM 668 CA TYR B 12 5.396 1.263 -4.036 1.00 0.00 C ATOM 669 C TYR B 12 6.398 0.246 -3.548 1.00 0.00 C ATOM 670 O TYR B 12 7.012 0.447 -2.500 1.00 0.00 O ATOM 671 CB TYR B 12 6.119 2.340 -4.851 1.00 0.00 C ATOM 672 CG TYR B 12 5.270 2.833 -6.002 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.314 2.215 -7.245 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.415 3.923 -5.852 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.552 2.656 -8.291 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.645 4.380 -6.892 1.00 0.00 C ATOM 677 CZ TYR B 12 3.710 3.746 -8.121 1.00 0.00 C ATOM 678 OH TYR B 12 2.935 4.194 -9.164 1.00 0.00 O ATOM 0 H TYR B 12 5.056 2.762 -2.619 1.00 0.00 H new ATOM 0 HA TYR B 12 4.648 0.810 -4.686 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.374 3.178 -4.202 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.056 1.938 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.966 1.366 -7.389 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.357 4.420 -4.895 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.605 2.157 -9.247 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.992 5.229 -6.753 1.00 0.00 H new ATOM 0 HH TYR B 12 2.503 5.037 -8.912 1.00 0.00 H new ATOM 688 N PHE B 13 6.588 -0.828 -4.287 1.00 0.00 N ATOM 689 CA PHE B 13 7.564 -1.823 -3.879 1.00 0.00 C ATOM 690 C PHE B 13 8.534 -2.059 -4.995 1.00 0.00 C ATOM 691 O PHE B 13 8.165 -2.533 -6.069 1.00 0.00 O ATOM 692 CB PHE B 13 6.924 -3.137 -3.468 1.00 0.00 C ATOM 693 CG PHE B 13 7.863 -4.000 -2.673 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.086 -3.724 -1.335 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.513 -5.093 -3.248 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.932 -4.510 -0.578 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.357 -5.894 -2.499 1.00 0.00 C ATOM 698 CZ PHE B 13 9.570 -5.604 -1.157 1.00 0.00 C ATOM 0 H PHE B 13 6.093 -1.034 -5.155 1.00 0.00 H new ATOM 0 HA PHE B 13 8.081 -1.431 -3.003 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.030 -2.935 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.602 -3.677 -4.359 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.591 -2.881 -0.876 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.355 -5.317 -4.293 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.099 -4.276 0.463 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.848 -6.741 -2.956 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.227 -6.224 -0.566 1.00 0.00 H new ATOM 708 N ASN B 14 9.779 -1.731 -4.728 1.00 0.00 N ATOM 709 CA ASN B 14 10.810 -1.912 -5.709 1.00 0.00 C ATOM 710 C ASN B 14 11.377 -3.297 -5.537 1.00 0.00 C ATOM 711 O ASN B 14 12.471 -3.448 -5.022 1.00 0.00 O ATOM 712 CB ASN B 14 11.913 -0.854 -5.572 1.00 0.00 C ATOM 713 CG ASN B 14 12.891 -0.848 -6.732 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.102 -0.786 -6.538 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.369 -0.905 -7.939 1.00 0.00 N ATOM 0 H ASN B 14 10.095 -1.339 -3.841 1.00 0.00 H new ATOM 0 HA ASN B 14 10.387 -1.795 -6.707 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.453 0.131 -5.489 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.461 -1.029 -4.646 1.00 0.00 H new ATOM 0 HD21 ASN B 14 12.977 -0.899 -8.758 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.357 -0.956 -8.055 1.00 0.00 H new ATOM 722 N ARG B 15 10.596 -4.307 -5.920 1.00 0.00 N ATOM 723 CA ARG B 15 10.999 -5.704 -5.757 1.00 0.00 C ATOM 724 C ARG B 15 12.463 -5.950 -6.143 1.00 0.00 C ATOM 725 O ARG B 15 13.064 -6.909 -5.652 1.00 0.00 O ATOM 726 CB ARG B 15 10.032 -6.659 -6.480 1.00 0.00 C ATOM 727 CG ARG B 15 10.698 -7.816 -7.213 1.00 0.00 C ATOM 728 CD ARG B 15 9.988 -9.136 -6.934 1.00 0.00 C ATOM 729 NE ARG B 15 10.145 -9.560 -5.541 1.00 0.00 N ATOM 730 CZ ARG B 15 11.237 -10.159 -5.056 1.00 0.00 C ATOM 731 NH1 ARG B 15 12.279 -10.414 -5.844 1.00 0.00 N ATOM 732 NH2 ARG B 15 11.286 -10.505 -3.773 1.00 0.00 N ATOM 0 H ARG B 15 9.678 -4.183 -6.347 1.00 0.00 H new ATOM 0 HA ARG B 15 10.934 -5.927 -4.692 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.333 -7.066 -5.749 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.445 -6.084 -7.197 1.00 0.00 H new ATOM 0 HG2 ARG B 15 10.695 -7.619 -8.285 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.741 -7.891 -6.906 1.00 0.00 H new ATOM 0 HD2 ARG B 15 8.928 -9.033 -7.164 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.384 -9.907 -7.595 1.00 0.00 H new ATOM 0 HE ARG B 15 9.371 -9.387 -4.900 1.00 0.00 H new ATOM 0 HH11 ARG B 15 12.250 -10.152 -6.829 1.00 0.00 H new ATOM 0 HH12 ARG B 15 13.107 -10.872 -5.463 1.00 0.00 H new ATOM 0 HH21 ARG B 15 10.492 -10.313 -3.162 1.00 0.00 H new ATOM 0 HH22 ARG B 15 12.118 -10.962 -3.400 1.00 0.00 H new ATOM 746 N ILE B 16 13.077 -5.067 -6.950 1.00 0.00 N ATOM 747 CA ILE B 16 14.445 -5.209 -7.274 1.00 0.00 C ATOM 748 C ILE B 16 15.256 -5.075 -6.012 1.00 0.00 C ATOM 749 O ILE B 16 16.119 -5.894 -5.689 1.00 0.00 O ATOM 750 CB ILE B 16 14.862 -4.121 -8.212 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.254 -4.332 -9.594 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.353 -4.129 -8.237 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.516 -5.642 -9.828 1.00 0.00 C ATOM 0 H ILE B 16 12.619 -4.259 -7.373 1.00 0.00 H new ATOM 0 HA ILE B 16 14.605 -6.181 -7.741 1.00 0.00 H new ATOM 0 HB ILE B 16 14.502 -3.147 -7.881 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.562 -3.513 -9.789 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.053 -4.256 -10.331 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.710 -3.350 -8.910 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.735 -3.944 -7.233 1.00 0.00 H new ATOM 0 HG23 ILE B 16 16.706 -5.099 -8.586 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.133 -5.666 -10.848 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.200 -6.477 -9.677 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.686 -5.722 -9.126 1.00 0.00 H new ATOM 765 N THR B 17 14.930 -4.007 -5.313 1.00 0.00 N ATOM 766 CA THR B 17 15.548 -3.659 -4.072 1.00 0.00 C ATOM 767 C THR B 17 14.591 -3.907 -2.932 1.00 0.00 C ATOM 768 O THR B 17 14.732 -3.340 -1.846 1.00 0.00 O ATOM 769 CB THR B 17 15.983 -2.218 -4.174 1.00 0.00 C ATOM 770 OG1 THR B 17 14.891 -1.335 -3.996 1.00 0.00 O ATOM 771 CG2 THR B 17 16.604 -1.990 -5.525 1.00 0.00 C ATOM 0 H THR B 17 14.210 -3.348 -5.608 1.00 0.00 H new ATOM 0 HA THR B 17 16.424 -4.275 -3.869 1.00 0.00 H new ATOM 0 HB THR B 17 16.707 -2.017 -3.385 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.595 -1.001 -4.868 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.922 -0.951 -5.609 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.468 -2.644 -5.644 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.873 -2.210 -6.303 1.00 0.00 H new ATOM 779 N GLY B 18 13.568 -4.717 -3.252 1.00 0.00 N ATOM 780 CA GLY B 18 12.469 -5.005 -2.340 1.00 0.00 C ATOM 781 C GLY B 18 12.115 -3.795 -1.492 1.00 0.00 C ATOM 782 O GLY B 18 11.624 -3.914 -0.370 1.00 0.00 O ATOM 0 H GLY B 18 13.488 -5.187 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.595 -5.319 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.742 -5.837 -1.691 1.00 0.00 H new ATOM 786 N LYS B 19 12.408 -2.625 -2.053 1.00 0.00 N ATOM 787 CA LYS B 19 12.173 -1.346 -1.415 1.00 0.00 C ATOM 788 C LYS B 19 10.707 -0.999 -1.315 1.00 0.00 C ATOM 789 O LYS B 19 9.882 -1.509 -2.063 1.00 0.00 O ATOM 790 CB LYS B 19 12.841 -0.260 -2.213 1.00 0.00 C ATOM 791 CG LYS B 19 14.168 0.150 -1.663 1.00 0.00 C ATOM 792 CD LYS B 19 14.760 1.320 -2.435 1.00 0.00 C ATOM 793 CE LYS B 19 15.271 2.406 -1.501 1.00 0.00 C ATOM 794 NZ LYS B 19 14.789 3.758 -1.900 1.00 0.00 N ATOM 0 H LYS B 19 12.823 -2.545 -2.981 1.00 0.00 H new ATOM 0 HA LYS B 19 12.579 -1.423 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS B 19 12.972 -0.602 -3.240 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.186 0.610 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.058 0.425 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS B 19 14.855 -0.696 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.577 0.966 -3.063 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.004 1.737 -3.100 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.946 2.191 -0.483 1.00 0.00 H new ATOM 0 HE3 LYS B 19 16.361 2.397 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 15.582 4.430 -1.876 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.399 3.717 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 14.049 4.072 -1.240 1.00 0.00 H new ATOM 808 N ARG B 20 10.408 -0.087 -0.404 1.00 0.00 N ATOM 809 CA ARG B 20 9.055 0.386 -0.225 1.00 0.00 C ATOM 810 C ARG B 20 8.986 1.859 0.091 1.00 0.00 C ATOM 811 O ARG B 20 9.759 2.392 0.891 1.00 0.00 O ATOM 812 CB ARG B 20 8.330 -0.385 0.851 1.00 0.00 C ATOM 813 CG ARG B 20 8.760 -0.049 2.274 1.00 0.00 C ATOM 814 CD ARG B 20 7.564 0.282 3.155 1.00 0.00 C ATOM 815 NE ARG B 20 6.859 1.483 2.702 1.00 0.00 N ATOM 816 CZ ARG B 20 7.088 2.714 3.171 1.00 0.00 C ATOM 817 NH1 ARG B 20 8.010 2.925 4.108 1.00 0.00 N ATOM 818 NH2 ARG B 20 6.389 3.741 2.699 1.00 0.00 N ATOM 0 H ARG B 20 11.091 0.339 0.223 1.00 0.00 H new ATOM 0 HA ARG B 20 8.562 0.220 -1.183 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.260 -0.198 0.755 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.483 -1.451 0.682 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.304 -0.892 2.699 1.00 0.00 H new ATOM 0 HG3 ARG B 20 9.446 0.798 2.257 1.00 0.00 H new ATOM 0 HD2 ARG B 20 6.874 -0.562 3.160 1.00 0.00 H new ATOM 0 HD3 ARG B 20 7.900 0.426 4.182 1.00 0.00 H new ATOM 0 HE ARG B 20 6.146 1.373 1.981 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.551 2.143 4.476 1.00 0.00 H new ATOM 0 HH12 ARG B 20 8.175 3.869 4.458 1.00 0.00 H new ATOM 0 HH21 ARG B 20 5.680 3.589 1.981 1.00 0.00 H new ATOM 0 HH22 ARG B 20 6.561 4.681 3.055 1.00 0.00 H new ATOM 832 N GLN B 21 8.035 2.501 -0.553 1.00 0.00 N ATOM 833 CA GLN B 21 7.798 3.912 -0.379 1.00 0.00 C ATOM 834 C GLN B 21 6.380 4.220 -0.793 1.00 0.00 C ATOM 835 O GLN B 21 5.879 3.607 -1.721 1.00 0.00 O ATOM 836 CB GLN B 21 8.738 4.717 -1.240 1.00 0.00 C ATOM 837 CG GLN B 21 9.595 3.872 -2.132 1.00 0.00 C ATOM 838 CD GLN B 21 10.699 4.642 -2.801 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.328 5.541 -3.686 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.878 4.430 -2.523 1.00 0.00 N flip ATOM 0 H GLN B 21 7.402 2.053 -1.216 1.00 0.00 H new ATOM 0 HA GLN B 21 7.962 4.173 0.667 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.158 5.407 -1.853 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.379 5.322 -0.599 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.030 3.063 -1.546 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.968 3.411 -2.896 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.119 3.722 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.615 4.962 -2.986 1.00 0.00 H new ATOM 849 N PHE B 22 5.739 5.186 -0.167 1.00 0.00 N ATOM 850 CA PHE B 22 4.379 5.547 -0.573 1.00 0.00 C ATOM 851 C PHE B 22 4.439 6.451 -1.816 1.00 0.00 C ATOM 852 O PHE B 22 3.718 7.447 -1.916 1.00 0.00 O ATOM 853 CB PHE B 22 3.674 6.285 0.557 1.00 0.00 C ATOM 854 CG PHE B 22 3.348 5.422 1.745 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.556 4.285 1.606 1.00 0.00 C ATOM 856 CD2 PHE B 22 3.833 5.744 3.009 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.258 3.493 2.696 1.00 0.00 C ATOM 858 CE2 PHE B 22 3.537 4.953 4.102 1.00 0.00 C ATOM 859 CZ PHE B 22 2.749 3.829 3.943 1.00 0.00 C ATOM 0 H PHE B 22 6.119 5.729 0.608 1.00 0.00 H new ATOM 0 HA PHE B 22 3.824 4.638 -0.805 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.303 7.112 0.884 1.00 0.00 H new ATOM 0 HB3 PHE B 22 2.751 6.719 0.173 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.170 4.020 0.633 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.448 6.623 3.137 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.643 2.613 2.575 1.00 0.00 H new ATOM 0 HE2 PHE B 22 3.920 5.212 5.078 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.516 3.211 4.797 1.00 0.00 H new ATOM 869 N GLU B 23 5.363 6.128 -2.719 1.00 0.00 N ATOM 870 CA GLU B 23 5.618 6.912 -3.910 1.00 0.00 C ATOM 871 C GLU B 23 6.035 6.100 -5.095 1.00 0.00 C ATOM 872 O GLU B 23 6.660 5.061 -4.956 1.00 0.00 O ATOM 873 CB GLU B 23 6.796 7.828 -3.611 1.00 0.00 C ATOM 874 CG GLU B 23 7.899 7.786 -4.671 1.00 0.00 C ATOM 875 CD GLU B 23 9.050 8.732 -4.372 1.00 0.00 C ATOM 876 OE1 GLU B 23 8.791 9.936 -4.163 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.210 8.271 -4.354 1.00 0.00 O ATOM 0 H GLU B 23 5.958 5.304 -2.637 1.00 0.00 H new ATOM 0 HA GLU B 23 4.686 7.424 -4.151 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.433 8.852 -3.519 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.222 7.553 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.283 6.769 -4.747 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.472 8.039 -5.641 1.00 0.00 H new ATOM 884 N ARG B 24 5.814 6.713 -6.249 1.00 0.00 N ATOM 885 CA ARG B 24 6.286 6.215 -7.510 1.00 0.00 C ATOM 886 C ARG B 24 7.610 6.968 -7.709 1.00 0.00 C ATOM 887 O ARG B 24 7.640 8.161 -8.017 1.00 0.00 O ATOM 888 CB ARG B 24 5.246 6.482 -8.580 1.00 0.00 C ATOM 889 CG ARG B 24 5.660 6.032 -9.944 1.00 0.00 C ATOM 890 CD ARG B 24 4.537 6.245 -10.939 1.00 0.00 C ATOM 891 NE ARG B 24 4.759 5.544 -12.205 1.00 0.00 N ATOM 892 CZ ARG B 24 4.536 4.241 -12.414 1.00 0.00 C ATOM 893 NH1 ARG B 24 4.070 3.469 -11.443 1.00 0.00 N ATOM 894 NH2 ARG B 24 4.777 3.712 -13.609 1.00 0.00 N ATOM 0 H ARG B 24 5.291 7.585 -6.325 1.00 0.00 H new ATOM 0 HA ARG B 24 6.449 5.138 -7.556 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.319 5.979 -8.307 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.033 7.551 -8.608 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.545 6.584 -10.262 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.935 4.977 -9.917 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.599 5.904 -10.500 1.00 0.00 H new ATOM 0 HD3 ARG B 24 4.428 7.312 -11.134 1.00 0.00 H new ATOM 0 HE ARG B 24 5.111 6.092 -12.990 1.00 0.00 H new ATOM 0 HH11 ARG B 24 3.877 3.866 -10.524 1.00 0.00 H new ATOM 0 HH12 ARG B 24 3.904 2.477 -11.615 1.00 0.00 H new ATOM 0 HH21 ARG B 24 5.131 4.299 -14.364 1.00 0.00 H new ATOM 0 HH22 ARG B 24 4.608 2.719 -13.771 1.00 0.00 H new ATOM 908 N PRO B 25 8.709 6.260 -7.416 1.00 0.00 N ATOM 909 CA PRO B 25 10.084 6.780 -7.417 1.00 0.00 C ATOM 910 C PRO B 25 10.504 7.495 -8.677 1.00 0.00 C ATOM 911 O PRO B 25 10.086 7.172 -9.790 1.00 0.00 O ATOM 912 CB PRO B 25 10.951 5.583 -7.120 1.00 0.00 C ATOM 913 CG PRO B 25 10.034 4.570 -6.552 1.00 0.00 C ATOM 914 CD PRO B 25 8.653 4.875 -7.007 1.00 0.00 C ATOM 0 HA PRO B 25 10.180 7.569 -6.671 1.00 0.00 H new ATOM 0 HB2 PRO B 25 11.435 5.213 -8.024 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.743 5.836 -6.415 1.00 0.00 H new ATOM 0 HG2 PRO B 25 10.327 3.571 -6.875 1.00 0.00 H new ATOM 0 HG3 PRO B 25 10.085 4.581 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO B 25 8.354 4.228 -7.832 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.928 4.726 -6.207 1.00 0.00 H new ATOM 922 N SER B 26 11.347 8.487 -8.442 1.00 0.00 N ATOM 923 CA SER B 26 11.909 9.347 -9.468 1.00 0.00 C ATOM 924 C SER B 26 12.373 8.570 -10.643 1.00 0.00 C ATOM 925 O SER B 26 12.201 8.973 -11.796 1.00 0.00 O ATOM 926 CB SER B 26 13.072 10.103 -8.897 1.00 0.00 C ATOM 927 OG SER B 26 13.719 10.899 -9.876 1.00 0.00 O ATOM 0 H SER B 26 11.668 8.722 -7.503 1.00 0.00 H new ATOM 0 HA SER B 26 11.126 10.030 -9.797 1.00 0.00 H new ATOM 0 HB2 SER B 26 12.726 10.740 -8.083 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.787 9.400 -8.470 1.00 0.00 H new ATOM 0 HG SER B 26 14.470 11.377 -9.465 1.00 0.00 H new ATOM 933 N ASP B 27 12.930 7.441 -10.315 1.00 0.00 N ATOM 934 CA ASP B 27 13.416 6.511 -11.295 1.00 0.00 C ATOM 935 C ASP B 27 14.714 6.975 -11.970 1.00 0.00 C ATOM 936 O ASP B 27 15.574 6.111 -12.243 1.00 0.00 O ATOM 937 CB ASP B 27 12.294 6.312 -12.277 1.00 0.00 C ATOM 938 CG ASP B 27 12.693 6.461 -13.736 1.00 0.00 C ATOM 939 OD1 ASP B 27 13.167 5.467 -14.325 1.00 0.00 O ATOM 940 OD2 ASP B 27 12.527 7.569 -14.288 1.00 0.00 O ATOM 941 OXT ASP B 27 14.860 8.191 -12.222 1.00 0.00 O ATOM 0 H ASP B 27 13.061 7.136 -9.351 1.00 0.00 H new ATOM 0 HA ASP B 27 13.691 5.568 -10.822 1.00 0.00 H new ATOM 0 HB2 ASP B 27 11.872 5.318 -12.129 1.00 0.00 H new ATOM 0 HB3 ASP B 27 11.504 7.029 -12.055 1.00 0.00 H new