USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 455 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 LYS N :NH3+ -156:sc= -0.375 (180deg=-0.184) USER MOD Set 1.2: A 60 THR OG1 : rot -140:sc= 0.488 USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= 1.18 (180deg=1.08) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0303 (180deg=-0.209) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.148 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.398 USER MOD Single : A 26 ASN : amide:sc= -2.01 K(o=-2,f=-8.6!) USER MOD Single : A 27 SER OG : rot 140:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0273 (180deg=-0.299) USER MOD Single : A 31 GLN : amide:sc= -2.96 K(o=-3,f=-0.046) USER MOD Single : A 37 TYR OH : rot 33:sc= -0.499 USER MOD Single : A 38 THR OG1 : rot 153:sc= 0.0304 USER MOD Single : A 40 GLN : amide:sc= -3.31! C(o=-3.3!,f=-10!) USER MOD Single : A 43 ASN : amide:sc= -5.28! C(o=-5.3!,f=-5.9!) USER MOD Single : A 45 ASN : amide:sc= 1.32 K(o=1.3,f=-3.5!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 50 THR OG1 : rot 35:sc= 0.204 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.701 -17.445 0.914 1.00 1.40 N ATOM 2 CA LYS A 1 4.115 -17.178 0.784 1.00 10.52 C ATOM 3 C LYS A 1 4.379 -16.421 -0.510 1.00 32.14 C ATOM 4 O LYS A 1 5.474 -15.919 -0.749 1.00 11.01 O ATOM 5 CB LYS A 1 4.903 -18.526 0.701 1.00 1.44 C ATOM 6 CG LYS A 1 4.976 -19.146 -0.704 1.00 2.15 C ATOM 7 CD LYS A 1 5.698 -20.476 -0.733 1.00 23.14 C ATOM 8 CE LYS A 1 6.032 -20.896 -2.171 1.00 1.00 C ATOM 9 NZ LYS A 1 4.842 -20.963 -3.059 1.00 70.22 N ATOM 0 H1 LYS A 1 2.463 -17.577 1.918 1.00 1.40 H new ATOM 0 H2 LYS A 1 2.160 -16.643 0.533 1.00 1.40 H new ATOM 0 H3 LYS A 1 2.461 -18.308 0.385 1.00 1.40 H new ATOM 0 HA LYS A 1 4.435 -16.595 1.647 1.00 10.52 H new ATOM 0 HB2 LYS A 1 5.918 -18.360 1.062 1.00 1.44 H new ATOM 0 HB3 LYS A 1 4.438 -19.244 1.376 1.00 1.44 H new ATOM 0 HG2 LYS A 1 3.965 -19.281 -1.087 1.00 2.15 H new ATOM 0 HG3 LYS A 1 5.481 -18.451 -1.375 1.00 2.15 H new ATOM 0 HD2 LYS A 1 6.616 -20.407 -0.149 1.00 23.14 H new ATOM 0 HD3 LYS A 1 5.078 -21.240 -0.263 1.00 23.14 H new ATOM 0 HE2 LYS A 1 6.749 -20.190 -2.590 1.00 1.00 H new ATOM 0 HE3 LYS A 1 6.518 -21.872 -2.153 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 5.097 -21.442 -3.946 1.00 70.22 H new ATOM 0 HZ2 LYS A 1 4.084 -21.495 -2.585 1.00 70.22 H new ATOM 0 HZ3 LYS A 1 4.510 -20.000 -3.268 1.00 70.22 H new ATOM 22 N ASP A 2 3.339 -16.318 -1.340 1.00 65.12 N ATOM 23 CA ASP A 2 3.434 -15.615 -2.611 1.00 1.14 C ATOM 24 C ASP A 2 2.647 -14.323 -2.492 1.00 11.24 C ATOM 25 O ASP A 2 1.911 -14.135 -1.521 1.00 52.30 O ATOM 26 CB ASP A 2 3.048 -16.443 -3.840 1.00 51.35 C ATOM 27 CG ASP A 2 3.813 -17.746 -3.952 1.00 3.14 C ATOM 28 OD1 ASP A 2 4.918 -17.767 -4.532 1.00 1.21 O ATOM 29 OD2 ASP A 2 3.312 -18.786 -3.443 1.00 35.31 O ATOM 0 H ASP A 2 2.419 -16.716 -1.149 1.00 65.12 H new ATOM 0 HA ASP A 2 4.486 -15.398 -2.799 1.00 1.14 H new ATOM 0 HB2 ASP A 2 1.980 -16.659 -3.803 1.00 51.35 H new ATOM 0 HB3 ASP A 2 3.222 -15.850 -4.738 1.00 51.35 H new ATOM 34 N ARG A 3 2.815 -13.464 -3.469 1.00 34.25 N ATOM 35 CA ARG A 3 2.186 -12.145 -3.493 1.00 70.35 C ATOM 36 C ARG A 3 2.695 -11.395 -4.699 1.00 11.12 C ATOM 37 O ARG A 3 3.824 -11.659 -5.151 1.00 70.21 O ATOM 38 CB ARG A 3 2.531 -11.350 -2.203 1.00 32.44 C ATOM 39 CG ARG A 3 4.015 -11.109 -1.969 1.00 61.12 C ATOM 40 CD ARG A 3 4.258 -10.494 -0.607 1.00 61.45 C ATOM 41 NE ARG A 3 5.680 -10.241 -0.362 1.00 45.30 N ATOM 42 CZ ARG A 3 6.283 -10.348 0.838 1.00 21.45 C ATOM 43 NH1 ARG A 3 5.637 -10.882 1.877 1.00 21.11 N ATOM 44 NH2 ARG A 3 7.533 -9.962 0.977 1.00 41.34 N ATOM 0 H ARG A 3 3.398 -13.654 -4.284 1.00 34.25 H new ATOM 0 HA ARG A 3 1.103 -12.261 -3.545 1.00 70.35 H new ATOM 0 HB2 ARG A 3 2.024 -10.386 -2.243 1.00 32.44 H new ATOM 0 HB3 ARG A 3 2.127 -11.887 -1.345 1.00 32.44 H new ATOM 0 HG2 ARG A 3 4.557 -12.052 -2.048 1.00 61.12 H new ATOM 0 HG3 ARG A 3 4.407 -10.450 -2.744 1.00 61.12 H new ATOM 0 HD2 ARG A 3 3.705 -9.558 -0.529 1.00 61.45 H new ATOM 0 HD3 ARG A 3 3.870 -11.159 0.165 1.00 61.45 H new ATOM 0 HE ARG A 3 6.255 -9.964 -1.157 1.00 45.30 H new ATOM 0 HH11 ARG A 3 4.679 -11.213 1.766 1.00 21.11 H new ATOM 0 HH12 ARG A 3 6.102 -10.959 2.782 1.00 21.11 H new ATOM 0 HH21 ARG A 3 8.042 -9.583 0.178 1.00 41.34 H new ATOM 0 HH22 ARG A 3 7.993 -10.041 1.884 1.00 41.34 H new ATOM 58 N PRO A 4 1.864 -10.491 -5.282 1.00 10.21 N ATOM 59 CA PRO A 4 2.298 -9.620 -6.377 1.00 34.22 C ATOM 60 C PRO A 4 3.533 -8.867 -5.917 1.00 31.35 C ATOM 61 O PRO A 4 3.543 -8.346 -4.786 1.00 10.30 O ATOM 62 CB PRO A 4 1.113 -8.675 -6.576 1.00 14.42 C ATOM 63 CG PRO A 4 -0.056 -9.460 -6.105 1.00 74.12 C ATOM 64 CD PRO A 4 0.443 -10.276 -4.947 1.00 32.31 C ATOM 0 HA PRO A 4 2.556 -10.141 -7.299 1.00 34.22 H new ATOM 0 HB2 PRO A 4 1.234 -7.756 -6.002 1.00 14.42 H new ATOM 0 HB3 PRO A 4 1.004 -8.386 -7.621 1.00 14.42 H new ATOM 0 HG2 PRO A 4 -0.871 -8.804 -5.799 1.00 74.12 H new ATOM 0 HG3 PRO A 4 -0.443 -10.101 -6.898 1.00 74.12 H new ATOM 0 HD2 PRO A 4 0.327 -9.748 -4.001 1.00 32.31 H new ATOM 0 HD3 PRO A 4 -0.097 -11.218 -4.854 1.00 32.31 H new ATOM 72 N SER A 5 4.548 -8.758 -6.751 1.00 63.54 N ATOM 73 CA SER A 5 5.809 -8.116 -6.414 1.00 45.14 C ATOM 74 C SER A 5 5.682 -6.653 -5.986 1.00 2.04 C ATOM 75 O SER A 5 6.598 -6.107 -5.384 1.00 44.22 O ATOM 76 CB SER A 5 6.788 -8.273 -7.568 1.00 12.13 C ATOM 77 OG SER A 5 6.986 -9.656 -7.855 1.00 53.33 O ATOM 0 H SER A 5 4.521 -9.121 -7.704 1.00 63.54 H new ATOM 0 HA SER A 5 6.190 -8.628 -5.531 1.00 45.14 H new ATOM 0 HB2 SER A 5 6.407 -7.761 -8.451 1.00 12.13 H new ATOM 0 HB3 SER A 5 7.740 -7.806 -7.315 1.00 12.13 H new ATOM 0 HG SER A 5 7.616 -9.749 -8.600 1.00 53.33 H new ATOM 83 N LEU A 6 4.527 -6.023 -6.237 1.00 51.12 N ATOM 84 CA LEU A 6 4.340 -4.624 -5.891 1.00 24.33 C ATOM 85 C LEU A 6 4.056 -4.472 -4.399 1.00 0.13 C ATOM 86 O LEU A 6 4.106 -3.393 -3.853 1.00 51.21 O ATOM 87 CB LEU A 6 3.198 -3.997 -6.688 1.00 64.41 C ATOM 88 CG LEU A 6 3.289 -4.066 -8.209 1.00 34.25 C ATOM 89 CD1 LEU A 6 2.080 -3.388 -8.817 1.00 12.10 C ATOM 90 CD2 LEU A 6 4.573 -3.422 -8.717 1.00 33.10 C ATOM 0 H LEU A 6 3.718 -6.463 -6.676 1.00 51.12 H new ATOM 0 HA LEU A 6 5.265 -4.104 -6.141 1.00 24.33 H new ATOM 0 HB2 LEU A 6 2.269 -4.479 -6.383 1.00 64.41 H new ATOM 0 HB3 LEU A 6 3.122 -2.948 -6.401 1.00 64.41 H new ATOM 0 HG LEU A 6 3.307 -5.114 -8.509 1.00 34.25 H new ATOM 0 HD11 LEU A 6 2.144 -3.437 -9.904 1.00 12.10 H new ATOM 0 HD12 LEU A 6 1.174 -3.893 -8.484 1.00 12.10 H new ATOM 0 HD13 LEU A 6 2.051 -2.345 -8.502 1.00 12.10 H new ATOM 0 HD21 LEU A 6 4.607 -3.488 -9.804 1.00 33.10 H new ATOM 0 HD22 LEU A 6 4.599 -2.375 -8.416 1.00 33.10 H new ATOM 0 HD23 LEU A 6 5.433 -3.942 -8.295 1.00 33.10 H new ATOM 102 N CYS A 7 3.783 -5.595 -3.766 1.00 61.23 N ATOM 103 CA CYS A 7 3.449 -5.644 -2.358 1.00 31.31 C ATOM 104 C CYS A 7 4.716 -5.648 -1.510 1.00 14.33 C ATOM 105 O CYS A 7 4.720 -5.297 -0.335 1.00 73.41 O ATOM 106 CB CYS A 7 2.653 -6.941 -2.098 1.00 32.33 C ATOM 107 SG CYS A 7 2.281 -7.249 -0.353 1.00 3.33 S ATOM 0 H CYS A 7 3.787 -6.508 -4.220 1.00 61.23 H new ATOM 0 HA CYS A 7 2.858 -4.768 -2.090 1.00 31.31 H new ATOM 0 HB2 CYS A 7 1.717 -6.897 -2.655 1.00 32.33 H new ATOM 0 HB3 CYS A 7 3.218 -7.786 -2.492 1.00 32.33 H new ATOM 112 N ASP A 8 5.800 -6.017 -2.152 1.00 73.43 N ATOM 113 CA ASP A 8 7.095 -6.161 -1.512 1.00 22.41 C ATOM 114 C ASP A 8 7.869 -4.847 -1.605 1.00 51.13 C ATOM 115 O ASP A 8 8.989 -4.709 -1.143 1.00 20.00 O ATOM 116 CB ASP A 8 7.869 -7.261 -2.265 1.00 32.22 C ATOM 117 CG ASP A 8 9.128 -7.726 -1.560 1.00 54.31 C ATOM 118 OD1 ASP A 8 9.050 -8.688 -0.758 1.00 24.11 O ATOM 119 OD2 ASP A 8 10.212 -7.185 -1.814 1.00 70.23 O ATOM 0 H ASP A 8 5.811 -6.230 -3.149 1.00 73.43 H new ATOM 0 HA ASP A 8 6.971 -6.422 -0.461 1.00 22.41 H new ATOM 0 HB2 ASP A 8 7.211 -8.117 -2.412 1.00 32.22 H new ATOM 0 HB3 ASP A 8 8.136 -6.890 -3.255 1.00 32.22 H new ATOM 124 N LEU A 9 7.209 -3.879 -2.184 1.00 32.42 N ATOM 125 CA LEU A 9 7.770 -2.567 -2.372 1.00 64.53 C ATOM 126 C LEU A 9 7.554 -1.728 -1.107 1.00 41.44 C ATOM 127 O LEU A 9 6.473 -1.769 -0.506 1.00 45.32 O ATOM 128 CB LEU A 9 7.087 -1.885 -3.558 1.00 42.21 C ATOM 129 CG LEU A 9 7.190 -2.590 -4.910 1.00 50.04 C ATOM 130 CD1 LEU A 9 6.501 -1.772 -5.982 1.00 44.34 C ATOM 131 CD2 LEU A 9 8.636 -2.844 -5.284 1.00 61.32 C ATOM 0 H LEU A 9 6.259 -3.980 -2.541 1.00 32.42 H new ATOM 0 HA LEU A 9 8.838 -2.656 -2.569 1.00 64.53 H new ATOM 0 HB2 LEU A 9 6.031 -1.763 -3.318 1.00 42.21 H new ATOM 0 HB3 LEU A 9 7.507 -0.885 -3.663 1.00 42.21 H new ATOM 0 HG LEU A 9 6.690 -3.555 -4.829 1.00 50.04 H new ATOM 0 HD11 LEU A 9 6.582 -2.286 -6.940 1.00 44.34 H new ATOM 0 HD12 LEU A 9 5.449 -1.647 -5.725 1.00 44.34 H new ATOM 0 HD13 LEU A 9 6.975 -0.793 -6.054 1.00 44.34 H new ATOM 0 HD21 LEU A 9 8.679 -3.347 -6.250 1.00 61.32 H new ATOM 0 HD22 LEU A 9 9.168 -1.895 -5.345 1.00 61.32 H new ATOM 0 HD23 LEU A 9 9.103 -3.474 -4.526 1.00 61.32 H new ATOM 143 N PRO A 10 8.595 -0.998 -0.666 1.00 13.45 N ATOM 144 CA PRO A 10 8.522 -0.101 0.503 1.00 73.33 C ATOM 145 C PRO A 10 7.503 1.027 0.290 1.00 52.14 C ATOM 146 O PRO A 10 7.087 1.338 -0.846 1.00 61.42 O ATOM 147 CB PRO A 10 9.938 0.489 0.589 1.00 61.11 C ATOM 148 CG PRO A 10 10.797 -0.463 -0.159 1.00 23.12 C ATOM 149 CD PRO A 10 9.941 -1.010 -1.253 1.00 43.12 C ATOM 0 HA PRO A 10 8.206 -0.627 1.404 1.00 73.33 H new ATOM 0 HB2 PRO A 10 9.978 1.486 0.149 1.00 61.11 H new ATOM 0 HB3 PRO A 10 10.264 0.584 1.625 1.00 61.11 H new ATOM 0 HG2 PRO A 10 11.676 0.039 -0.564 1.00 23.12 H new ATOM 0 HG3 PRO A 10 11.156 -1.260 0.492 1.00 23.12 H new ATOM 0 HD2 PRO A 10 9.994 -0.395 -2.151 1.00 43.12 H new ATOM 0 HD3 PRO A 10 10.247 -2.017 -1.538 1.00 43.12 H new ATOM 157 N ALA A 11 7.184 1.690 1.391 1.00 33.40 N ATOM 158 CA ALA A 11 6.368 2.866 1.392 1.00 43.01 C ATOM 159 C ALA A 11 7.309 4.004 1.195 1.00 45.31 C ATOM 160 O ALA A 11 8.138 4.286 2.072 1.00 72.31 O ATOM 161 CB ALA A 11 5.733 3.031 2.753 1.00 4.11 C ATOM 0 H ALA A 11 7.498 1.410 2.320 1.00 33.40 H new ATOM 0 HA ALA A 11 5.591 2.815 0.629 1.00 43.01 H new ATOM 0 HB1 ALA A 11 5.111 3.926 2.758 1.00 4.11 H new ATOM 0 HB2 ALA A 11 5.117 2.159 2.975 1.00 4.11 H new ATOM 0 HB3 ALA A 11 6.512 3.127 3.509 1.00 4.11 H new ATOM 167 N ASP A 12 7.239 4.627 0.077 1.00 52.13 N ATOM 168 CA ASP A 12 8.099 5.760 -0.117 1.00 44.12 C ATOM 169 C ASP A 12 7.213 6.963 0.112 1.00 51.13 C ATOM 170 O ASP A 12 6.050 6.936 -0.282 1.00 50.11 O ATOM 171 CB ASP A 12 8.741 5.808 -1.506 1.00 73.24 C ATOM 172 CG ASP A 12 9.858 6.844 -1.553 1.00 5.02 C ATOM 173 OD1 ASP A 12 9.582 8.044 -1.648 1.00 1.11 O ATOM 174 OD2 ASP A 12 11.055 6.464 -1.448 1.00 31.33 O ATOM 0 H ASP A 12 6.622 4.392 -0.700 1.00 52.13 H new ATOM 0 HA ASP A 12 8.945 5.718 0.569 1.00 44.12 H new ATOM 0 HB2 ASP A 12 9.139 4.826 -1.761 1.00 73.24 H new ATOM 0 HB3 ASP A 12 7.984 6.049 -2.253 1.00 73.24 H new ATOM 179 N SER A 13 7.709 7.988 0.755 1.00 21.13 N ATOM 180 CA SER A 13 6.896 9.105 1.191 1.00 64.23 C ATOM 181 C SER A 13 6.627 10.085 0.063 1.00 11.21 C ATOM 182 O SER A 13 5.686 10.894 0.126 1.00 74.23 O ATOM 183 CB SER A 13 7.536 9.774 2.398 1.00 62.12 C ATOM 184 OG SER A 13 7.759 8.799 3.427 1.00 34.33 O ATOM 0 H SER A 13 8.696 8.076 0.995 1.00 21.13 H new ATOM 0 HA SER A 13 5.921 8.724 1.494 1.00 64.23 H new ATOM 0 HB2 SER A 13 8.480 10.238 2.111 1.00 62.12 H new ATOM 0 HB3 SER A 13 6.890 10.569 2.770 1.00 62.12 H new ATOM 0 HG SER A 13 8.173 9.231 4.203 1.00 34.33 H new ATOM 190 N GLY A 14 7.445 10.038 -0.946 1.00 15.53 N ATOM 191 CA GLY A 14 7.241 10.881 -2.061 1.00 71.14 C ATOM 192 C GLY A 14 7.942 12.187 -1.914 1.00 63.11 C ATOM 193 O GLY A 14 8.541 12.476 -0.888 1.00 53.41 O ATOM 0 H GLY A 14 8.256 9.422 -1.010 1.00 15.53 H new ATOM 0 HA2 GLY A 14 7.594 10.380 -2.962 1.00 71.14 H new ATOM 0 HA3 GLY A 14 6.173 11.056 -2.191 1.00 71.14 H new ATOM 197 N SER A 15 7.899 12.946 -2.933 1.00 4.33 N ATOM 198 CA SER A 15 8.580 14.183 -2.972 1.00 64.31 C ATOM 199 C SER A 15 7.584 15.335 -3.109 1.00 63.14 C ATOM 200 O SER A 15 7.948 16.459 -3.458 1.00 72.45 O ATOM 201 CB SER A 15 9.509 14.174 -4.183 1.00 65.41 C ATOM 202 OG SER A 15 10.438 13.089 -4.120 1.00 21.24 O ATOM 0 H SER A 15 7.381 12.726 -3.783 1.00 4.33 H new ATOM 0 HA SER A 15 9.145 14.321 -2.050 1.00 64.31 H new ATOM 0 HB2 SER A 15 8.918 14.097 -5.096 1.00 65.41 H new ATOM 0 HB3 SER A 15 10.052 15.118 -4.234 1.00 65.41 H new ATOM 0 HG SER A 15 11.018 13.109 -4.910 1.00 21.24 H new ATOM 208 N GLY A 16 6.303 15.037 -2.822 1.00 62.31 N ATOM 209 CA GLY A 16 5.210 15.944 -3.097 1.00 55.02 C ATOM 210 C GLY A 16 5.079 17.143 -2.171 1.00 61.40 C ATOM 211 O GLY A 16 5.707 17.215 -1.111 1.00 45.23 O ATOM 0 H GLY A 16 6.013 14.158 -2.394 1.00 62.31 H new ATOM 0 HA2 GLY A 16 5.318 16.311 -4.118 1.00 55.02 H new ATOM 0 HA3 GLY A 16 4.279 15.379 -3.059 1.00 55.02 H new ATOM 215 N THR A 17 4.229 18.043 -2.579 1.00 12.32 N ATOM 216 CA THR A 17 3.958 19.312 -1.934 1.00 74.15 C ATOM 217 C THR A 17 2.744 19.268 -0.967 1.00 75.42 C ATOM 218 O THR A 17 2.585 20.161 -0.121 1.00 34.52 O ATOM 219 CB THR A 17 3.635 20.337 -3.050 1.00 62.52 C ATOM 220 OG1 THR A 17 4.628 20.223 -4.080 1.00 14.35 O ATOM 221 CG2 THR A 17 3.650 21.765 -2.513 1.00 70.41 C ATOM 0 H THR A 17 3.669 17.909 -3.421 1.00 12.32 H new ATOM 0 HA THR A 17 4.834 19.576 -1.342 1.00 74.15 H new ATOM 0 HB THR A 17 2.639 20.124 -3.438 1.00 62.52 H new ATOM 0 HG1 THR A 17 4.434 20.866 -4.794 1.00 14.35 H new ATOM 0 HG21 THR A 17 3.420 22.460 -3.321 1.00 70.41 H new ATOM 0 HG22 THR A 17 2.904 21.865 -1.724 1.00 70.41 H new ATOM 0 HG23 THR A 17 4.637 21.992 -2.110 1.00 70.41 H new ATOM 229 N LYS A 18 1.917 18.256 -1.035 1.00 62.34 N ATOM 230 CA LYS A 18 0.673 18.270 -0.279 1.00 51.11 C ATOM 231 C LYS A 18 0.667 17.087 0.720 1.00 33.20 C ATOM 232 O LYS A 18 1.642 16.327 0.768 1.00 54.41 O ATOM 233 CB LYS A 18 -0.521 18.204 -1.269 1.00 71.25 C ATOM 234 CG LYS A 18 -1.907 18.357 -0.648 1.00 34.05 C ATOM 235 CD LYS A 18 -3.015 18.130 -1.655 1.00 62.32 C ATOM 236 CE LYS A 18 -4.385 18.348 -1.024 1.00 42.24 C ATOM 237 NZ LYS A 18 -4.592 19.756 -0.609 1.00 13.14 N ATOM 0 H LYS A 18 2.072 17.418 -1.596 1.00 62.34 H new ATOM 0 HA LYS A 18 0.581 19.190 0.298 1.00 51.11 H new ATOM 0 HB2 LYS A 18 -0.391 18.985 -2.018 1.00 71.25 H new ATOM 0 HB3 LYS A 18 -0.482 17.249 -1.793 1.00 71.25 H new ATOM 0 HG2 LYS A 18 -2.015 17.649 0.174 1.00 34.05 H new ATOM 0 HG3 LYS A 18 -2.004 19.356 -0.223 1.00 34.05 H new ATOM 0 HD2 LYS A 18 -2.888 18.808 -2.499 1.00 62.32 H new ATOM 0 HD3 LYS A 18 -2.950 17.116 -2.049 1.00 62.32 H new ATOM 0 HE2 LYS A 18 -5.160 18.063 -1.735 1.00 42.24 H new ATOM 0 HE3 LYS A 18 -4.492 17.696 -0.157 1.00 42.24 H new ATOM 0 HZ1 LYS A 18 -5.600 19.914 -0.409 1.00 13.14 H new ATOM 0 HZ2 LYS A 18 -4.034 19.951 0.247 1.00 13.14 H new ATOM 0 HZ3 LYS A 18 -4.287 20.392 -1.374 1.00 13.14 H new ATOM 251 N ALA A 19 -0.382 16.963 1.510 1.00 41.05 N ATOM 252 CA ALA A 19 -0.565 15.866 2.427 1.00 13.13 C ATOM 253 C ALA A 19 -1.772 15.087 1.937 1.00 32.11 C ATOM 254 O ALA A 19 -2.815 15.692 1.611 1.00 44.54 O ATOM 255 CB ALA A 19 -0.785 16.381 3.845 1.00 23.21 C ATOM 0 H ALA A 19 -1.145 17.640 1.529 1.00 41.05 H new ATOM 0 HA ALA A 19 0.319 15.229 2.458 1.00 13.13 H new ATOM 0 HB1 ALA A 19 -0.921 15.537 4.522 1.00 23.21 H new ATOM 0 HB2 ALA A 19 0.082 16.962 4.160 1.00 23.21 H new ATOM 0 HB3 ALA A 19 -1.673 17.012 3.869 1.00 23.21 H new ATOM 261 N GLU A 20 -1.656 13.793 1.868 1.00 34.53 N ATOM 262 CA GLU A 20 -2.690 12.995 1.259 1.00 71.31 C ATOM 263 C GLU A 20 -2.762 11.609 1.853 1.00 63.45 C ATOM 264 O GLU A 20 -1.758 10.925 2.037 1.00 42.13 O ATOM 265 CB GLU A 20 -2.443 12.918 -0.252 1.00 44.23 C ATOM 266 CG GLU A 20 -3.368 12.005 -1.032 1.00 60.22 C ATOM 267 CD GLU A 20 -4.799 12.441 -1.036 1.00 43.05 C ATOM 268 OE1 GLU A 20 -5.416 12.529 0.046 1.00 52.43 O ATOM 269 OE2 GLU A 20 -5.350 12.628 -2.132 1.00 71.54 O ATOM 0 H GLU A 20 -0.859 13.265 2.224 1.00 34.53 H new ATOM 0 HA GLU A 20 -3.649 13.474 1.455 1.00 71.31 H new ATOM 0 HB2 GLU A 20 -2.525 13.923 -0.665 1.00 44.23 H new ATOM 0 HB3 GLU A 20 -1.417 12.588 -0.416 1.00 44.23 H new ATOM 0 HG2 GLU A 20 -3.016 11.943 -2.062 1.00 60.22 H new ATOM 0 HG3 GLU A 20 -3.307 11.001 -0.613 1.00 60.22 H new ATOM 276 N LYS A 21 -3.990 11.195 2.097 1.00 32.41 N ATOM 277 CA LYS A 21 -4.307 10.045 2.890 1.00 71.20 C ATOM 278 C LYS A 21 -4.375 8.815 2.040 1.00 34.42 C ATOM 279 O LYS A 21 -5.324 8.674 1.251 1.00 64.44 O ATOM 280 CB LYS A 21 -5.689 10.292 3.516 1.00 3.24 C ATOM 281 CG LYS A 21 -6.276 9.135 4.311 1.00 3.34 C ATOM 282 CD LYS A 21 -7.755 9.357 4.555 1.00 63.15 C ATOM 283 CE LYS A 21 -8.528 9.320 3.230 1.00 41.34 C ATOM 284 NZ LYS A 21 -9.952 9.629 3.401 1.00 34.21 N ATOM 0 H LYS A 21 -4.815 11.672 1.732 1.00 32.41 H new ATOM 0 HA LYS A 21 -3.539 9.895 3.649 1.00 71.20 H new ATOM 0 HB2 LYS A 21 -5.619 11.160 4.172 1.00 3.24 H new ATOM 0 HB3 LYS A 21 -6.386 10.550 2.719 1.00 3.24 H new ATOM 0 HG2 LYS A 21 -6.127 8.201 3.770 1.00 3.34 H new ATOM 0 HG3 LYS A 21 -5.754 9.038 5.263 1.00 3.34 H new ATOM 0 HD2 LYS A 21 -8.138 8.590 5.228 1.00 63.15 H new ATOM 0 HD3 LYS A 21 -7.909 10.318 5.046 1.00 63.15 H new ATOM 0 HE2 LYS A 21 -8.086 10.034 2.535 1.00 41.34 H new ATOM 0 HE3 LYS A 21 -8.425 8.332 2.781 1.00 41.34 H new ATOM 0 HZ1 LYS A 21 -10.429 9.591 2.478 1.00 34.21 H new ATOM 0 HZ2 LYS A 21 -10.384 8.933 4.043 1.00 34.21 H new ATOM 0 HZ3 LYS A 21 -10.054 10.582 3.804 1.00 34.21 H new ATOM 298 N ARG A 22 -3.414 7.943 2.121 1.00 74.22 N ATOM 299 CA ARG A 22 -3.454 6.721 1.381 1.00 13.35 C ATOM 300 C ARG A 22 -3.059 5.520 2.234 1.00 24.13 C ATOM 301 O ARG A 22 -2.692 5.749 3.409 1.00 35.11 O ATOM 302 CB ARG A 22 -2.441 6.820 0.212 1.00 20.12 C ATOM 303 CG ARG A 22 -2.688 7.961 -0.760 1.00 24.44 C ATOM 304 CD ARG A 22 -4.013 7.814 -1.504 1.00 4.44 C ATOM 305 NE ARG A 22 -4.383 9.082 -2.153 1.00 61.31 N ATOM 306 CZ ARG A 22 -4.906 9.225 -3.378 1.00 54.14 C ATOM 307 NH1 ARG A 22 -4.945 8.195 -4.221 1.00 72.31 N ATOM 308 NH2 ARG A 22 -5.326 10.419 -3.767 1.00 1.20 N ATOM 0 H ARG A 22 -2.583 8.060 2.701 1.00 74.22 H new ATOM 0 HA ARG A 22 -4.476 6.578 1.030 1.00 13.35 H new ATOM 0 HB2 ARG A 22 -1.439 6.928 0.628 1.00 20.12 H new ATOM 0 HB3 ARG A 22 -2.456 5.881 -0.342 1.00 20.12 H new ATOM 0 HG2 ARG A 22 -2.682 8.906 -0.216 1.00 24.44 H new ATOM 0 HG3 ARG A 22 -1.872 8.004 -1.481 1.00 24.44 H new ATOM 0 HD2 ARG A 22 -3.931 7.026 -2.253 1.00 4.44 H new ATOM 0 HD3 ARG A 22 -4.796 7.513 -0.808 1.00 4.44 H new ATOM 0 HE ARG A 22 -4.226 9.936 -1.617 1.00 61.31 H new ATOM 0 HH11 ARG A 22 -4.575 7.288 -3.936 1.00 72.31 H new ATOM 0 HH12 ARG A 22 -5.345 8.313 -5.152 1.00 72.31 H new ATOM 0 HH21 ARG A 22 -5.249 11.217 -3.136 1.00 1.20 H new ATOM 0 HH22 ARG A 22 -5.726 10.541 -4.697 1.00 1.20 H new ATOM 322 N ILE A 23 -3.103 4.325 1.769 1.00 61.24 N ATOM 323 CA ILE A 23 -2.799 3.170 2.578 1.00 14.45 C ATOM 324 C ILE A 23 -1.904 2.231 1.785 1.00 24.13 C ATOM 325 O ILE A 23 -1.965 2.216 0.570 1.00 10.34 O ATOM 326 CB ILE A 23 -4.143 2.469 3.033 1.00 12.45 C ATOM 327 CG1 ILE A 23 -3.885 1.269 3.943 1.00 71.14 C ATOM 328 CG2 ILE A 23 -4.995 2.053 1.837 1.00 21.14 C ATOM 329 CD1 ILE A 23 -5.127 0.720 4.600 1.00 41.13 C ATOM 0 H ILE A 23 -3.353 4.104 0.805 1.00 61.24 H new ATOM 0 HA ILE A 23 -2.264 3.465 3.481 1.00 14.45 H new ATOM 0 HB ILE A 23 -4.698 3.211 3.607 1.00 12.45 H new ATOM 0 HG12 ILE A 23 -3.415 0.478 3.359 1.00 71.14 H new ATOM 0 HG13 ILE A 23 -3.175 1.559 4.717 1.00 71.14 H new ATOM 0 HG21 ILE A 23 -5.909 1.575 2.190 1.00 21.14 H new ATOM 0 HG22 ILE A 23 -5.250 2.934 1.248 1.00 21.14 H new ATOM 0 HG23 ILE A 23 -4.435 1.352 1.218 1.00 21.14 H new ATOM 0 HD11 ILE A 23 -4.861 -0.129 5.229 1.00 41.13 H new ATOM 0 HD12 ILE A 23 -5.588 1.495 5.213 1.00 41.13 H new ATOM 0 HD13 ILE A 23 -5.832 0.397 3.834 1.00 41.13 H new ATOM 341 N TYR A 24 -1.041 1.524 2.447 1.00 51.30 N ATOM 342 CA TYR A 24 -0.170 0.592 1.766 1.00 41.22 C ATOM 343 C TYR A 24 -0.080 -0.667 2.574 1.00 4.45 C ATOM 344 O TYR A 24 -0.429 -0.670 3.775 1.00 35.23 O ATOM 345 CB TYR A 24 1.252 1.182 1.573 1.00 21.42 C ATOM 346 CG TYR A 24 2.066 1.429 2.850 1.00 35.32 C ATOM 347 CD1 TYR A 24 1.915 2.580 3.585 1.00 65.14 C ATOM 348 CD2 TYR A 24 3.007 0.508 3.285 1.00 2.33 C ATOM 349 CE1 TYR A 24 2.663 2.817 4.716 1.00 3.41 C ATOM 350 CE2 TYR A 24 3.764 0.736 4.413 1.00 53.23 C ATOM 351 CZ TYR A 24 3.586 1.892 5.127 1.00 22.24 C ATOM 352 OH TYR A 24 4.362 2.135 6.249 1.00 72.31 O ATOM 0 H TYR A 24 -0.914 1.568 3.458 1.00 51.30 H new ATOM 0 HA TYR A 24 -0.587 0.386 0.780 1.00 41.22 H new ATOM 0 HB2 TYR A 24 1.818 0.506 0.932 1.00 21.42 H new ATOM 0 HB3 TYR A 24 1.160 2.127 1.038 1.00 21.42 H new ATOM 0 HD1 TYR A 24 1.192 3.317 3.268 1.00 65.14 H new ATOM 0 HD2 TYR A 24 3.149 -0.406 2.728 1.00 2.33 H new ATOM 0 HE1 TYR A 24 2.523 3.729 5.277 1.00 3.41 H new ATOM 0 HE2 TYR A 24 4.494 0.007 4.733 1.00 53.23 H new ATOM 0 HH TYR A 24 4.964 1.377 6.401 1.00 72.31 H new ATOM 362 N TYR A 25 0.334 -1.732 1.938 1.00 54.35 N ATOM 363 CA TYR A 25 0.595 -2.924 2.642 1.00 33.21 C ATOM 364 C TYR A 25 2.027 -2.859 3.076 1.00 34.34 C ATOM 365 O TYR A 25 2.868 -2.463 2.277 1.00 54.43 O ATOM 366 CB TYR A 25 0.499 -4.080 1.621 1.00 73.51 C ATOM 367 CG TYR A 25 0.588 -5.484 2.230 1.00 50.40 C ATOM 368 CD1 TYR A 25 1.809 -6.093 2.517 1.00 53.11 C ATOM 369 CD2 TYR A 25 -0.573 -6.213 2.474 1.00 32.01 C ATOM 370 CE1 TYR A 25 1.867 -7.386 3.015 1.00 4.30 C ATOM 371 CE2 TYR A 25 -0.521 -7.497 2.984 1.00 31.23 C ATOM 372 CZ TYR A 25 0.696 -8.084 3.245 1.00 41.53 C ATOM 373 OH TYR A 25 0.744 -9.388 3.722 1.00 13.15 O ATOM 0 H TYR A 25 0.493 -1.781 0.932 1.00 54.35 H new ATOM 0 HA TYR A 25 -0.088 -3.060 3.481 1.00 33.21 H new ATOM 0 HB2 TYR A 25 -0.444 -3.992 1.082 1.00 73.51 H new ATOM 0 HB3 TYR A 25 1.297 -3.966 0.888 1.00 73.51 H new ATOM 0 HD1 TYR A 25 2.726 -5.548 2.348 1.00 53.11 H new ATOM 0 HD2 TYR A 25 -1.533 -5.767 2.261 1.00 32.01 H new ATOM 0 HE1 TYR A 25 2.822 -7.845 3.222 1.00 4.30 H new ATOM 0 HE2 TYR A 25 -1.435 -8.039 3.177 1.00 31.23 H new ATOM 0 HH TYR A 25 -0.168 -9.731 3.829 1.00 13.15 H new ATOM 383 N ASN A 26 2.339 -3.199 4.265 1.00 23.51 N ATOM 384 CA ASN A 26 3.759 -3.180 4.639 1.00 25.42 C ATOM 385 C ASN A 26 4.256 -4.563 4.843 1.00 5.41 C ATOM 386 O ASN A 26 3.519 -5.355 5.439 1.00 65.42 O ATOM 387 CB ASN A 26 4.054 -2.323 5.857 1.00 15.44 C ATOM 388 CG ASN A 26 5.538 -2.348 6.217 1.00 44.31 C ATOM 389 OD1 ASN A 26 5.984 -3.210 6.984 1.00 32.31 O ATOM 390 ND2 ASN A 26 6.302 -1.431 5.684 1.00 42.14 N ATOM 0 H ASN A 26 1.686 -3.488 4.994 1.00 23.51 H new ATOM 0 HA ASN A 26 4.290 -2.718 3.807 1.00 25.42 H new ATOM 0 HB2 ASN A 26 3.743 -1.296 5.664 1.00 15.44 H new ATOM 0 HB3 ASN A 26 3.468 -2.679 6.704 1.00 15.44 H new ATOM 0 HD21 ASN A 26 7.299 -1.411 5.897 1.00 42.14 H new ATOM 0 HD22 ASN A 26 5.901 -0.735 5.055 1.00 42.14 H new ATOM 397 N SER A 27 5.486 -4.865 4.364 1.00 22.24 N ATOM 398 CA SER A 27 5.576 -6.350 4.461 1.00 71.15 C ATOM 399 C SER A 27 5.898 -6.901 5.878 1.00 51.21 C ATOM 400 O SER A 27 5.377 -7.951 6.286 1.00 3.30 O ATOM 401 CB SER A 27 6.463 -6.915 3.373 1.00 22.32 C ATOM 402 OG SER A 27 6.166 -6.246 2.157 1.00 61.45 O ATOM 0 H SER A 27 6.247 -4.292 3.999 1.00 22.24 H new ATOM 0 HA SER A 27 4.566 -6.720 4.285 1.00 71.15 H new ATOM 0 HB2 SER A 27 7.513 -6.781 3.633 1.00 22.32 H new ATOM 0 HB3 SER A 27 6.296 -7.987 3.266 1.00 22.32 H new ATOM 0 HG SER A 27 6.997 -6.072 1.668 1.00 61.45 H new ATOM 408 N ALA A 28 6.700 -6.120 6.647 1.00 23.22 N ATOM 409 CA ALA A 28 7.220 -6.503 7.963 1.00 45.42 C ATOM 410 C ALA A 28 6.084 -6.540 8.953 1.00 74.25 C ATOM 411 O ALA A 28 6.009 -7.390 9.841 1.00 31.33 O ATOM 412 CB ALA A 28 8.195 -5.414 8.420 1.00 53.31 C ATOM 0 H ALA A 28 7.002 -5.191 6.354 1.00 23.22 H new ATOM 0 HA ALA A 28 7.705 -7.477 7.904 1.00 45.42 H new ATOM 0 HB1 ALA A 28 8.598 -5.674 9.399 1.00 53.31 H new ATOM 0 HB2 ALA A 28 9.011 -5.331 7.702 1.00 53.31 H new ATOM 0 HB3 ALA A 28 7.671 -4.460 8.485 1.00 53.31 H new ATOM 418 N ARG A 29 5.211 -5.567 8.789 1.00 11.50 N ATOM 419 CA ARG A 29 4.003 -5.438 9.522 1.00 35.15 C ATOM 420 C ARG A 29 2.962 -6.436 9.108 1.00 12.52 C ATOM 421 O ARG A 29 2.093 -6.845 9.869 1.00 34.10 O ATOM 422 CB ARG A 29 3.388 -4.160 8.861 1.00 50.14 C ATOM 423 CG ARG A 29 4.048 -2.839 9.223 1.00 14.44 C ATOM 424 CD ARG A 29 3.947 -2.492 10.685 1.00 12.24 C ATOM 425 NE ARG A 29 4.462 -1.143 10.919 1.00 12.34 N ATOM 426 CZ ARG A 29 5.134 -0.737 12.001 1.00 51.04 C ATOM 427 NH1 ARG A 29 5.453 -1.599 12.966 1.00 0.31 N ATOM 428 NH2 ARG A 29 5.525 0.525 12.096 1.00 24.52 N ATOM 0 H ARG A 29 5.346 -4.820 8.107 1.00 11.50 H new ATOM 0 HA ARG A 29 4.210 -5.491 10.591 1.00 35.15 H new ATOM 0 HB2 ARG A 29 3.429 -4.279 7.778 1.00 50.14 H new ATOM 0 HB3 ARG A 29 2.335 -4.104 9.135 1.00 50.14 H new ATOM 0 HG2 ARG A 29 5.100 -2.879 8.940 1.00 14.44 H new ATOM 0 HG3 ARG A 29 3.590 -2.042 8.637 1.00 14.44 H new ATOM 0 HD2 ARG A 29 2.909 -2.555 11.011 1.00 12.24 H new ATOM 0 HD3 ARG A 29 4.511 -3.213 11.277 1.00 12.24 H new ATOM 0 HE ARG A 29 4.293 -0.449 10.191 1.00 12.34 H new ATOM 0 HH11 ARG A 29 5.184 -2.579 12.883 1.00 0.31 H new ATOM 0 HH12 ARG A 29 5.966 -1.278 13.787 1.00 0.31 H new ATOM 0 HH21 ARG A 29 5.313 1.182 11.345 1.00 24.52 H new ATOM 0 HH22 ARG A 29 6.038 0.839 12.920 1.00 24.52 H new ATOM 442 N LYS A 30 3.091 -6.784 7.812 1.00 62.12 N ATOM 443 CA LYS A 30 2.160 -7.629 7.057 1.00 41.02 C ATOM 444 C LYS A 30 0.750 -7.002 7.071 1.00 41.42 C ATOM 445 O LYS A 30 -0.268 -7.675 6.993 1.00 74.34 O ATOM 446 CB LYS A 30 2.217 -9.076 7.625 1.00 44.34 C ATOM 447 CG LYS A 30 1.386 -10.111 6.897 1.00 25.45 C ATOM 448 CD LYS A 30 1.695 -11.504 7.393 1.00 31.53 C ATOM 449 CE LYS A 30 0.729 -12.517 6.816 1.00 41.14 C ATOM 450 NZ LYS A 30 -0.633 -12.333 7.355 1.00 62.01 N ATOM 0 H LYS A 30 3.879 -6.469 7.246 1.00 62.12 H new ATOM 0 HA LYS A 30 2.446 -7.691 6.007 1.00 41.02 H new ATOM 0 HB2 LYS A 30 3.256 -9.405 7.621 1.00 44.34 H new ATOM 0 HB3 LYS A 30 1.896 -9.049 8.666 1.00 44.34 H new ATOM 0 HG2 LYS A 30 0.327 -9.897 7.040 1.00 25.45 H new ATOM 0 HG3 LYS A 30 1.581 -10.051 5.826 1.00 25.45 H new ATOM 0 HD2 LYS A 30 2.715 -11.773 7.118 1.00 31.53 H new ATOM 0 HD3 LYS A 30 1.642 -11.526 8.481 1.00 31.53 H new ATOM 0 HE2 LYS A 30 0.708 -12.424 5.730 1.00 41.14 H new ATOM 0 HE3 LYS A 30 1.078 -13.524 7.042 1.00 41.14 H new ATOM 0 HZ1 LYS A 30 -1.190 -13.196 7.193 1.00 62.01 H new ATOM 0 HZ2 LYS A 30 -0.579 -12.142 8.376 1.00 62.01 H new ATOM 0 HZ3 LYS A 30 -1.090 -11.531 6.876 1.00 62.01 H new ATOM 464 N GLN A 31 0.720 -5.678 7.141 1.00 1.22 N ATOM 465 CA GLN A 31 -0.515 -4.977 7.325 1.00 73.33 C ATOM 466 C GLN A 31 -0.840 -3.656 6.594 1.00 4.03 C ATOM 467 O GLN A 31 -0.074 -3.045 5.865 1.00 21.50 O ATOM 468 CB GLN A 31 -0.984 -4.988 8.846 1.00 21.11 C ATOM 469 CG GLN A 31 -0.121 -4.331 9.923 1.00 44.51 C ATOM 470 CD GLN A 31 -0.176 -2.814 9.970 1.00 12.03 C ATOM 471 OE1 GLN A 31 -1.009 -2.238 10.658 1.00 43.11 O ATOM 472 NE2 GLN A 31 0.696 -2.161 9.272 1.00 71.40 N ATOM 0 H GLN A 31 1.544 -5.080 7.072 1.00 1.22 H new ATOM 0 HA GLN A 31 -1.146 -5.610 6.701 1.00 73.33 H new ATOM 0 HB2 GLN A 31 -1.965 -4.514 8.885 1.00 21.11 H new ATOM 0 HB3 GLN A 31 -1.122 -6.030 9.134 1.00 21.11 H new ATOM 0 HG2 GLN A 31 -0.426 -4.718 10.895 1.00 44.51 H new ATOM 0 HG3 GLN A 31 0.914 -4.635 9.770 1.00 44.51 H new ATOM 0 HE21 GLN A 31 1.379 -2.666 8.707 1.00 71.40 H new ATOM 0 HE22 GLN A 31 0.700 -1.141 9.286 1.00 71.40 H new ATOM 481 N CYS A 32 -2.104 -3.293 7.040 1.00 51.51 N ATOM 482 CA CYS A 32 -2.746 -2.325 6.116 1.00 70.20 C ATOM 483 C CYS A 32 -2.782 -0.998 6.823 1.00 20.02 C ATOM 484 O CYS A 32 -3.482 -0.874 7.829 1.00 14.31 O ATOM 485 CB CYS A 32 -4.150 -2.755 5.630 1.00 74.14 C ATOM 486 SG CYS A 32 -4.123 -3.739 4.075 1.00 61.10 S ATOM 0 H CYS A 32 -2.606 -3.596 7.874 1.00 51.51 H new ATOM 0 HA CYS A 32 -2.158 -2.269 5.200 1.00 70.20 H new ATOM 0 HB2 CYS A 32 -4.632 -3.341 6.412 1.00 74.14 H new ATOM 0 HB3 CYS A 32 -4.760 -1.865 5.476 1.00 74.14 H new ATOM 491 N LEU A 33 -2.028 0.007 6.364 1.00 3.41 N ATOM 492 CA LEU A 33 -1.899 1.223 7.151 1.00 15.44 C ATOM 493 C LEU A 33 -1.668 2.517 6.339 1.00 43.31 C ATOM 494 O LEU A 33 -1.190 2.510 5.200 1.00 74.31 O ATOM 495 CB LEU A 33 -0.838 1.035 8.300 1.00 11.21 C ATOM 496 CG LEU A 33 0.682 0.981 7.986 1.00 2.03 C ATOM 497 CD1 LEU A 33 1.047 0.055 6.837 1.00 73.20 C ATOM 498 CD2 LEU A 33 1.270 2.363 7.828 1.00 72.52 C ATOM 0 H LEU A 33 -1.516 -0.000 5.482 1.00 3.41 H new ATOM 0 HA LEU A 33 -2.879 1.381 7.601 1.00 15.44 H new ATOM 0 HB2 LEU A 33 -0.988 1.849 9.009 1.00 11.21 H new ATOM 0 HB3 LEU A 33 -1.090 0.110 8.818 1.00 11.21 H new ATOM 0 HG LEU A 33 1.147 0.528 8.862 1.00 2.03 H new ATOM 0 HD11 LEU A 33 2.126 0.075 6.682 1.00 73.20 H new ATOM 0 HD12 LEU A 33 0.733 -0.961 7.075 1.00 73.20 H new ATOM 0 HD13 LEU A 33 0.544 0.387 5.929 1.00 73.20 H new ATOM 0 HD21 LEU A 33 2.335 2.283 7.609 1.00 72.52 H new ATOM 0 HD22 LEU A 33 0.769 2.880 7.009 1.00 72.52 H new ATOM 0 HD23 LEU A 33 1.131 2.925 8.751 1.00 72.52 H new ATOM 510 N ARG A 34 -2.014 3.582 7.012 1.00 21.41 N ATOM 511 CA ARG A 34 -2.005 4.976 6.546 1.00 0.21 C ATOM 512 C ARG A 34 -0.628 5.653 6.484 1.00 41.03 C ATOM 513 O ARG A 34 0.170 5.585 7.420 1.00 71.22 O ATOM 514 CB ARG A 34 -2.946 5.738 7.495 1.00 73.04 C ATOM 515 CG ARG A 34 -3.026 7.266 7.425 1.00 30.02 C ATOM 516 CD ARG A 34 -3.322 7.878 6.078 1.00 60.00 C ATOM 517 NE ARG A 34 -3.666 9.291 6.285 1.00 63.22 N ATOM 518 CZ ARG A 34 -2.992 10.381 5.885 1.00 41.40 C ATOM 519 NH1 ARG A 34 -1.953 10.297 5.082 1.00 11.04 N ATOM 520 NH2 ARG A 34 -3.403 11.567 6.285 1.00 63.32 N ATOM 0 H ARG A 34 -2.337 3.510 7.977 1.00 21.41 H new ATOM 0 HA ARG A 34 -2.330 4.990 5.506 1.00 0.21 H new ATOM 0 HB2 ARG A 34 -3.953 5.352 7.333 1.00 73.04 H new ATOM 0 HB3 ARG A 34 -2.663 5.474 8.514 1.00 73.04 H new ATOM 0 HG2 ARG A 34 -3.795 7.597 8.123 1.00 30.02 H new ATOM 0 HG3 ARG A 34 -2.078 7.671 7.780 1.00 30.02 H new ATOM 0 HD2 ARG A 34 -2.457 7.789 5.421 1.00 60.00 H new ATOM 0 HD3 ARG A 34 -4.145 7.353 5.594 1.00 60.00 H new ATOM 0 HE ARG A 34 -4.529 9.467 6.799 1.00 63.22 H new ATOM 0 HH11 ARG A 34 -1.640 9.386 4.747 1.00 11.04 H new ATOM 0 HH12 ARG A 34 -1.461 11.143 4.795 1.00 11.04 H new ATOM 0 HH21 ARG A 34 -4.221 11.646 6.889 1.00 63.32 H new ATOM 0 HH22 ARG A 34 -2.903 12.406 5.991 1.00 63.32 H new ATOM 534 N PHE A 35 -0.413 6.352 5.370 1.00 2.05 N ATOM 535 CA PHE A 35 0.790 7.136 5.135 1.00 12.41 C ATOM 536 C PHE A 35 0.399 8.270 4.211 1.00 54.44 C ATOM 537 O PHE A 35 -0.741 8.283 3.687 1.00 13.41 O ATOM 538 CB PHE A 35 1.920 6.318 4.448 1.00 34.01 C ATOM 539 CG PHE A 35 1.690 5.884 3.002 1.00 73.42 C ATOM 540 CD1 PHE A 35 0.514 5.282 2.579 1.00 3.12 C ATOM 541 CD2 PHE A 35 2.693 6.099 2.064 1.00 24.20 C ATOM 542 CE1 PHE A 35 0.350 4.906 1.258 1.00 74.44 C ATOM 543 CE2 PHE A 35 2.530 5.724 0.749 1.00 50.41 C ATOM 544 CZ PHE A 35 1.358 5.126 0.345 1.00 53.25 C ATOM 0 H PHE A 35 -1.080 6.387 4.599 1.00 2.05 H new ATOM 0 HA PHE A 35 1.176 7.477 6.096 1.00 12.41 H new ATOM 0 HB2 PHE A 35 2.834 6.911 4.481 1.00 34.01 H new ATOM 0 HB3 PHE A 35 2.099 5.423 5.044 1.00 34.01 H new ATOM 0 HD1 PHE A 35 -0.281 5.105 3.288 1.00 3.12 H new ATOM 0 HD2 PHE A 35 3.616 6.568 2.372 1.00 24.20 H new ATOM 0 HE1 PHE A 35 -0.571 4.439 0.941 1.00 74.44 H new ATOM 0 HE2 PHE A 35 3.321 5.899 0.035 1.00 50.41 H new ATOM 0 HZ PHE A 35 1.229 4.830 -0.686 1.00 53.25 H new ATOM 554 N ASP A 36 1.283 9.211 4.021 1.00 61.31 N ATOM 555 CA ASP A 36 1.067 10.288 3.059 1.00 63.40 C ATOM 556 C ASP A 36 1.807 9.983 1.794 1.00 32.22 C ATOM 557 O ASP A 36 3.041 9.936 1.791 1.00 50.23 O ATOM 558 CB ASP A 36 1.490 11.679 3.574 1.00 41.43 C ATOM 559 CG ASP A 36 0.598 12.219 4.651 1.00 54.04 C ATOM 560 OD1 ASP A 36 -0.577 12.532 4.361 1.00 44.41 O ATOM 561 OD2 ASP A 36 1.047 12.357 5.798 1.00 32.42 O ATOM 0 H ASP A 36 2.172 9.264 4.519 1.00 61.31 H new ATOM 0 HA ASP A 36 -0.008 10.334 2.886 1.00 63.40 H new ATOM 0 HB2 ASP A 36 2.510 11.621 3.954 1.00 41.43 H new ATOM 0 HB3 ASP A 36 1.500 12.379 2.738 1.00 41.43 H new ATOM 566 N TYR A 37 1.083 9.765 0.731 1.00 62.40 N ATOM 567 CA TYR A 37 1.597 9.587 -0.584 1.00 5.45 C ATOM 568 C TYR A 37 1.188 10.850 -1.261 1.00 70.14 C ATOM 569 O TYR A 37 0.002 11.187 -1.118 1.00 24.43 O ATOM 570 CB TYR A 37 0.802 8.438 -1.247 1.00 51.31 C ATOM 571 CG TYR A 37 1.355 8.042 -2.607 1.00 22.11 C ATOM 572 CD1 TYR A 37 2.435 7.169 -2.699 1.00 45.40 C ATOM 573 CD2 TYR A 37 0.818 8.535 -3.791 1.00 60.35 C ATOM 574 CE1 TYR A 37 2.958 6.796 -3.919 1.00 41.13 C ATOM 575 CE2 TYR A 37 1.341 8.164 -5.020 1.00 21.05 C ATOM 576 CZ TYR A 37 2.409 7.292 -5.074 1.00 41.51 C ATOM 577 OH TYR A 37 2.936 6.922 -6.288 1.00 33.45 O ATOM 0 H TYR A 37 0.065 9.705 0.769 1.00 62.40 H new ATOM 0 HA TYR A 37 2.665 9.374 -0.622 1.00 5.45 H new ATOM 0 HB2 TYR A 37 0.813 7.569 -0.589 1.00 51.31 H new ATOM 0 HB3 TYR A 37 -0.239 8.741 -1.358 1.00 51.31 H new ATOM 0 HD1 TYR A 37 2.873 6.775 -1.794 1.00 45.40 H new ATOM 0 HD2 TYR A 37 -0.019 9.217 -3.753 1.00 60.35 H new ATOM 0 HE1 TYR A 37 3.796 6.116 -3.965 1.00 41.13 H new ATOM 0 HE2 TYR A 37 0.914 8.556 -5.931 1.00 21.05 H new ATOM 0 HH TYR A 37 3.268 6.002 -6.234 1.00 33.45 H new ATOM 587 N THR A 38 2.076 11.601 -1.989 1.00 3.33 N ATOM 588 CA THR A 38 1.147 12.622 -2.701 1.00 62.10 C ATOM 589 C THR A 38 1.094 12.594 -4.270 1.00 61.03 C ATOM 590 O THR A 38 0.137 13.086 -4.871 1.00 50.40 O ATOM 591 CB THR A 38 0.894 13.985 -1.958 1.00 73.23 C ATOM 592 OG1 THR A 38 0.738 13.734 -0.557 1.00 23.43 O ATOM 593 CG2 THR A 38 -0.358 14.701 -2.447 1.00 52.41 C ATOM 0 H THR A 38 3.089 11.583 -2.106 1.00 3.33 H new ATOM 0 HA THR A 38 0.174 12.160 -2.536 1.00 62.10 H new ATOM 0 HB THR A 38 1.753 14.623 -2.164 1.00 73.23 H new ATOM 0 HG1 THR A 38 1.012 14.527 -0.050 1.00 23.43 H new ATOM 0 HG21 THR A 38 -0.481 15.635 -1.898 1.00 52.41 H new ATOM 0 HG22 THR A 38 -0.262 14.915 -3.511 1.00 52.41 H new ATOM 0 HG23 THR A 38 -1.228 14.066 -2.282 1.00 52.41 H new ATOM 601 N GLY A 39 2.046 12.012 -4.942 1.00 13.52 N ATOM 602 CA GLY A 39 1.900 12.041 -6.387 1.00 73.45 C ATOM 603 C GLY A 39 2.949 12.790 -7.090 1.00 43.45 C ATOM 604 O GLY A 39 2.766 13.239 -8.209 1.00 31.32 O ATOM 0 H GLY A 39 2.870 11.545 -4.564 1.00 13.52 H new ATOM 0 HA2 GLY A 39 1.891 11.017 -6.759 1.00 73.45 H new ATOM 0 HA3 GLY A 39 0.932 12.478 -6.633 1.00 73.45 H new ATOM 608 N GLN A 40 4.028 12.943 -6.441 1.00 21.12 N ATOM 609 CA GLN A 40 5.225 13.436 -6.947 1.00 2.02 C ATOM 610 C GLN A 40 6.176 12.544 -6.211 1.00 24.10 C ATOM 611 O GLN A 40 6.188 12.567 -4.972 1.00 65.45 O ATOM 612 CB GLN A 40 5.343 14.899 -6.424 1.00 3.11 C ATOM 613 CG GLN A 40 6.444 15.822 -7.024 1.00 10.35 C ATOM 614 CD GLN A 40 7.908 15.400 -6.988 1.00 32.12 C ATOM 615 OE1 GLN A 40 8.265 14.245 -7.063 1.00 22.12 O ATOM 616 NE2 GLN A 40 8.761 16.370 -6.872 1.00 43.10 N ATOM 0 H GLN A 40 4.096 12.703 -5.452 1.00 21.12 H new ATOM 0 HA GLN A 40 5.361 13.446 -8.028 1.00 2.02 H new ATOM 0 HB2 GLN A 40 4.381 15.386 -6.584 1.00 3.11 H new ATOM 0 HB3 GLN A 40 5.502 14.853 -5.347 1.00 3.11 H new ATOM 0 HG2 GLN A 40 6.184 15.996 -8.068 1.00 10.35 H new ATOM 0 HG3 GLN A 40 6.373 16.782 -6.513 1.00 10.35 H new ATOM 0 HE21 GLN A 40 8.432 17.334 -6.811 1.00 43.10 H new ATOM 0 HE22 GLN A 40 9.761 16.169 -6.842 1.00 43.10 H new ATOM 625 N GLY A 41 6.856 11.698 -6.893 1.00 23.54 N ATOM 626 CA GLY A 41 7.901 10.960 -6.266 1.00 53.12 C ATOM 627 C GLY A 41 7.512 9.657 -5.624 1.00 42.54 C ATOM 628 O GLY A 41 8.030 9.337 -4.564 1.00 11.42 O ATOM 0 H GLY A 41 6.713 11.496 -7.882 1.00 23.54 H new ATOM 0 HA2 GLY A 41 8.670 10.757 -7.012 1.00 53.12 H new ATOM 0 HA3 GLY A 41 8.356 11.593 -5.504 1.00 53.12 H new ATOM 632 N GLY A 42 6.639 8.881 -6.222 1.00 73.44 N ATOM 633 CA GLY A 42 6.084 7.739 -5.534 1.00 53.42 C ATOM 634 C GLY A 42 6.607 6.418 -6.014 1.00 14.44 C ATOM 635 O GLY A 42 7.614 6.341 -6.717 1.00 43.22 O ATOM 0 H GLY A 42 6.300 9.017 -7.174 1.00 73.44 H new ATOM 0 HA2 GLY A 42 6.293 7.834 -4.468 1.00 53.42 H new ATOM 0 HA3 GLY A 42 5.000 7.751 -5.649 1.00 53.42 H new ATOM 639 N ASN A 43 5.883 5.388 -5.637 1.00 51.44 N ATOM 640 CA ASN A 43 6.170 3.985 -5.859 1.00 12.21 C ATOM 641 C ASN A 43 4.802 3.320 -5.925 1.00 34.42 C ATOM 642 O ASN A 43 3.820 3.885 -5.458 1.00 3.53 O ATOM 643 CB ASN A 43 6.968 3.445 -4.657 1.00 44.10 C ATOM 644 CG ASN A 43 7.392 2.007 -4.828 1.00 51.02 C ATOM 645 OD1 ASN A 43 7.582 1.532 -5.947 1.00 62.13 O ATOM 646 ND2 ASN A 43 7.531 1.299 -3.742 1.00 14.24 N ATOM 0 H ASN A 43 5.009 5.518 -5.127 1.00 51.44 H new ATOM 0 HA ASN A 43 6.756 3.802 -6.760 1.00 12.21 H new ATOM 0 HB2 ASN A 43 7.853 4.064 -4.508 1.00 44.10 H new ATOM 0 HB3 ASN A 43 6.361 3.534 -3.756 1.00 44.10 H new ATOM 0 HD21 ASN A 43 7.805 0.319 -3.804 1.00 14.24 H new ATOM 0 HD22 ASN A 43 7.365 1.726 -2.830 1.00 14.24 H new ATOM 653 N GLU A 44 4.759 2.128 -6.519 1.00 71.15 N ATOM 654 CA GLU A 44 3.520 1.416 -6.827 1.00 22.11 C ATOM 655 C GLU A 44 2.753 0.870 -5.643 1.00 52.54 C ATOM 656 O GLU A 44 1.562 0.565 -5.790 1.00 70.41 O ATOM 657 CB GLU A 44 3.748 0.306 -7.843 1.00 21.55 C ATOM 658 CG GLU A 44 4.075 0.804 -9.224 1.00 45.34 C ATOM 659 CD GLU A 44 2.993 1.697 -9.770 1.00 75.34 C ATOM 660 OE1 GLU A 44 1.914 1.190 -10.143 1.00 21.54 O ATOM 661 OE2 GLU A 44 3.201 2.929 -9.835 1.00 41.12 O ATOM 0 H GLU A 44 5.598 1.622 -6.804 1.00 71.15 H new ATOM 0 HA GLU A 44 2.886 2.196 -7.248 1.00 22.11 H new ATOM 0 HB2 GLU A 44 4.561 -0.331 -7.495 1.00 21.55 H new ATOM 0 HB3 GLU A 44 2.855 -0.316 -7.894 1.00 21.55 H new ATOM 0 HG2 GLU A 44 5.018 1.350 -9.199 1.00 45.34 H new ATOM 0 HG3 GLU A 44 4.216 -0.046 -9.892 1.00 45.34 H new ATOM 668 N ASN A 45 3.379 0.684 -4.490 1.00 42.12 N ATOM 669 CA ASN A 45 2.677 0.211 -3.300 1.00 75.21 C ATOM 670 C ASN A 45 1.944 1.407 -2.702 1.00 44.50 C ATOM 671 O ASN A 45 2.405 2.075 -1.773 1.00 74.14 O ATOM 672 CB ASN A 45 3.640 -0.469 -2.303 1.00 65.35 C ATOM 673 CG ASN A 45 2.967 -0.985 -1.024 1.00 14.24 C ATOM 674 OD1 ASN A 45 1.772 -1.290 -0.994 1.00 1.43 O ATOM 675 ND2 ASN A 45 3.745 -1.150 0.012 1.00 31.15 N ATOM 0 H ASN A 45 4.375 0.853 -4.351 1.00 42.12 H new ATOM 0 HA ASN A 45 1.954 -0.563 -3.558 1.00 75.21 H new ATOM 0 HB2 ASN A 45 4.131 -1.304 -2.803 1.00 65.35 H new ATOM 0 HB3 ASN A 45 4.420 0.241 -2.028 1.00 65.35 H new ATOM 0 HD21 ASN A 45 3.368 -1.540 0.876 1.00 31.15 H new ATOM 0 HD22 ASN A 45 4.729 -0.888 -0.043 1.00 31.15 H new ATOM 682 N ASN A 46 0.840 1.679 -3.337 1.00 3.43 N ATOM 683 CA ASN A 46 -0.045 2.760 -3.022 1.00 2.35 C ATOM 684 C ASN A 46 -1.469 2.304 -3.196 1.00 41.41 C ATOM 685 O ASN A 46 -1.866 1.867 -4.293 1.00 4.53 O ATOM 686 CB ASN A 46 0.240 3.952 -3.943 1.00 54.15 C ATOM 687 CG ASN A 46 -0.742 5.106 -3.778 1.00 0.33 C ATOM 688 OD1 ASN A 46 -1.287 5.360 -2.697 1.00 4.42 O ATOM 689 ND2 ASN A 46 -1.003 5.795 -4.855 1.00 73.23 N ATOM 0 H ASN A 46 0.518 1.123 -4.129 1.00 3.43 H new ATOM 0 HA ASN A 46 0.112 3.069 -1.989 1.00 2.35 H new ATOM 0 HB2 ASN A 46 1.249 4.316 -3.749 1.00 54.15 H new ATOM 0 HB3 ASN A 46 0.217 3.613 -4.979 1.00 54.15 H new ATOM 0 HD21 ASN A 46 -1.671 6.565 -4.818 1.00 73.23 H new ATOM 0 HD22 ASN A 46 -0.539 5.564 -5.733 1.00 73.23 H new ATOM 696 N PHE A 47 -2.227 2.365 -2.154 1.00 20.41 N ATOM 697 CA PHE A 47 -3.614 2.020 -2.196 1.00 55.04 C ATOM 698 C PHE A 47 -4.394 3.177 -1.625 1.00 24.30 C ATOM 699 O PHE A 47 -3.937 3.852 -0.723 1.00 11.01 O ATOM 700 CB PHE A 47 -3.870 0.734 -1.397 1.00 23.43 C ATOM 701 CG PHE A 47 -3.053 -0.425 -1.890 1.00 31.33 C ATOM 702 CD1 PHE A 47 -3.383 -1.068 -3.069 1.00 63.23 C ATOM 703 CD2 PHE A 47 -1.941 -0.852 -1.189 1.00 74.24 C ATOM 704 CE1 PHE A 47 -2.624 -2.117 -3.533 1.00 22.34 C ATOM 705 CE2 PHE A 47 -1.177 -1.900 -1.650 1.00 55.34 C ATOM 706 CZ PHE A 47 -1.516 -2.534 -2.822 1.00 41.21 C ATOM 0 H PHE A 47 -1.899 2.660 -1.234 1.00 20.41 H new ATOM 0 HA PHE A 47 -3.930 1.831 -3.222 1.00 55.04 H new ATOM 0 HB2 PHE A 47 -3.643 0.913 -0.346 1.00 23.43 H new ATOM 0 HB3 PHE A 47 -4.928 0.479 -1.456 1.00 23.43 H new ATOM 0 HD1 PHE A 47 -4.246 -0.743 -3.631 1.00 63.23 H new ATOM 0 HD2 PHE A 47 -1.668 -0.357 -0.268 1.00 74.24 H new ATOM 0 HE1 PHE A 47 -2.894 -2.614 -4.453 1.00 22.34 H new ATOM 0 HE2 PHE A 47 -0.311 -2.224 -1.091 1.00 55.34 H new ATOM 0 HZ PHE A 47 -0.917 -3.356 -3.186 1.00 41.21 H new ATOM 716 N ARG A 48 -5.507 3.456 -2.187 1.00 40.32 N ATOM 717 CA ARG A 48 -6.354 4.502 -1.708 1.00 73.20 C ATOM 718 C ARG A 48 -7.466 3.907 -0.853 1.00 2.15 C ATOM 719 O ARG A 48 -8.156 4.608 -0.111 1.00 42.20 O ATOM 720 CB ARG A 48 -6.962 5.265 -2.895 1.00 70.21 C ATOM 721 CG ARG A 48 -7.758 6.487 -2.477 1.00 13.13 C ATOM 722 CD ARG A 48 -8.254 7.261 -3.664 1.00 62.22 C ATOM 723 NE ARG A 48 -8.897 8.512 -3.269 1.00 73.53 N ATOM 724 CZ ARG A 48 -9.661 9.263 -4.074 1.00 34.23 C ATOM 725 NH1 ARG A 48 -10.021 8.809 -5.272 1.00 72.43 N ATOM 726 NH2 ARG A 48 -10.112 10.430 -3.657 1.00 71.23 N ATOM 0 H ARG A 48 -5.869 2.964 -3.004 1.00 40.32 H new ATOM 0 HA ARG A 48 -5.766 5.193 -1.104 1.00 73.20 H new ATOM 0 HB2 ARG A 48 -6.162 5.574 -3.568 1.00 70.21 H new ATOM 0 HB3 ARG A 48 -7.610 4.592 -3.457 1.00 70.21 H new ATOM 0 HG2 ARG A 48 -8.605 6.177 -1.865 1.00 13.13 H new ATOM 0 HG3 ARG A 48 -7.135 7.132 -1.857 1.00 13.13 H new ATOM 0 HD2 ARG A 48 -7.419 7.477 -4.331 1.00 62.22 H new ATOM 0 HD3 ARG A 48 -8.961 6.651 -4.225 1.00 62.22 H new ATOM 0 HE ARG A 48 -8.754 8.837 -2.313 1.00 73.53 H new ATOM 0 HH11 ARG A 48 -9.715 7.886 -5.581 1.00 72.43 H new ATOM 0 HH12 ARG A 48 -10.603 9.384 -5.882 1.00 72.43 H new ATOM 0 HH21 ARG A 48 -9.879 10.762 -2.721 1.00 71.23 H new ATOM 0 HH22 ARG A 48 -10.693 11.001 -4.271 1.00 71.23 H new ATOM 740 N ARG A 49 -7.611 2.593 -0.914 1.00 51.05 N ATOM 741 CA ARG A 49 -8.683 1.922 -0.240 1.00 30.11 C ATOM 742 C ARG A 49 -8.094 0.668 0.415 1.00 22.02 C ATOM 743 O ARG A 49 -7.220 0.020 -0.169 1.00 71.14 O ATOM 744 CB ARG A 49 -9.707 1.514 -1.302 1.00 72.34 C ATOM 745 CG ARG A 49 -10.951 0.820 -0.791 1.00 20.52 C ATOM 746 CD ARG A 49 -11.900 1.788 -0.130 1.00 1.15 C ATOM 747 NE ARG A 49 -13.090 1.111 0.379 1.00 60.04 N ATOM 748 CZ ARG A 49 -14.329 1.267 -0.104 1.00 21.55 C ATOM 749 NH1 ARG A 49 -14.519 1.898 -1.258 1.00 72.11 N ATOM 750 NH2 ARG A 49 -15.355 0.716 0.521 1.00 73.52 N ATOM 0 H ARG A 49 -6.987 1.975 -1.432 1.00 51.05 H new ATOM 0 HA ARG A 49 -9.157 2.552 0.513 1.00 30.11 H new ATOM 0 HB2 ARG A 49 -10.011 2.407 -1.847 1.00 72.34 H new ATOM 0 HB3 ARG A 49 -9.216 0.855 -2.018 1.00 72.34 H new ATOM 0 HG2 ARG A 49 -11.457 0.323 -1.619 1.00 20.52 H new ATOM 0 HG3 ARG A 49 -10.668 0.044 -0.079 1.00 20.52 H new ATOM 0 HD2 ARG A 49 -11.391 2.295 0.689 1.00 1.15 H new ATOM 0 HD3 ARG A 49 -12.195 2.555 -0.846 1.00 1.15 H new ATOM 0 HE ARG A 49 -12.968 0.470 1.163 1.00 60.04 H new ATOM 0 HH11 ARG A 49 -13.721 2.264 -1.777 1.00 72.11 H new ATOM 0 HH12 ARG A 49 -15.463 2.016 -1.625 1.00 72.11 H new ATOM 0 HH21 ARG A 49 -15.203 0.172 1.371 1.00 73.52 H new ATOM 0 HH22 ARG A 49 -16.299 0.834 0.154 1.00 73.52 H new ATOM 764 N THR A 50 -8.528 0.356 1.625 1.00 73.41 N ATOM 765 CA THR A 50 -7.959 -0.761 2.374 1.00 53.34 C ATOM 766 C THR A 50 -8.331 -2.143 1.813 1.00 3.33 C ATOM 767 O THR A 50 -7.636 -3.105 2.067 1.00 61.42 O ATOM 768 CB THR A 50 -8.205 -0.661 3.919 1.00 63.40 C ATOM 769 OG1 THR A 50 -7.659 -1.800 4.605 1.00 1.13 O ATOM 770 CG2 THR A 50 -9.674 -0.518 4.260 1.00 5.14 C ATOM 0 H THR A 50 -9.271 0.857 2.112 1.00 73.41 H new ATOM 0 HA THR A 50 -6.883 -0.665 2.227 1.00 53.34 H new ATOM 0 HB THR A 50 -7.693 0.241 4.254 1.00 63.40 H new ATOM 0 HG1 THR A 50 -6.839 -2.091 4.155 1.00 1.13 H new ATOM 0 HG21 THR A 50 -9.792 -0.453 5.342 1.00 5.14 H new ATOM 0 HG22 THR A 50 -10.069 0.386 3.797 1.00 5.14 H new ATOM 0 HG23 THR A 50 -10.220 -1.385 3.887 1.00 5.14 H new ATOM 778 N TYR A 51 -9.407 -2.236 1.058 1.00 44.14 N ATOM 779 CA TYR A 51 -9.760 -3.497 0.393 1.00 72.32 C ATOM 780 C TYR A 51 -8.728 -3.775 -0.719 1.00 11.44 C ATOM 781 O TYR A 51 -8.353 -4.893 -1.005 1.00 24.13 O ATOM 782 CB TYR A 51 -11.179 -3.356 -0.188 1.00 62.21 C ATOM 783 CG TYR A 51 -11.710 -4.574 -0.902 1.00 43.05 C ATOM 784 CD1 TYR A 51 -11.982 -5.746 -0.211 1.00 0.10 C ATOM 785 CD2 TYR A 51 -11.963 -4.543 -2.267 1.00 12.21 C ATOM 786 CE1 TYR A 51 -12.485 -6.853 -0.861 1.00 11.42 C ATOM 787 CE2 TYR A 51 -12.465 -5.645 -2.922 1.00 2.01 C ATOM 788 CZ TYR A 51 -12.723 -6.796 -2.215 1.00 54.20 C ATOM 789 OH TYR A 51 -13.223 -7.895 -2.868 1.00 1.41 O ATOM 0 H TYR A 51 -10.054 -1.467 0.884 1.00 44.14 H new ATOM 0 HA TYR A 51 -9.747 -4.332 1.093 1.00 72.32 H new ATOM 0 HB2 TYR A 51 -11.862 -3.105 0.623 1.00 62.21 H new ATOM 0 HB3 TYR A 51 -11.187 -2.516 -0.883 1.00 62.21 H new ATOM 0 HD1 TYR A 51 -11.797 -5.792 0.852 1.00 0.10 H new ATOM 0 HD2 TYR A 51 -11.763 -3.640 -2.824 1.00 12.21 H new ATOM 0 HE1 TYR A 51 -12.691 -7.759 -0.311 1.00 11.42 H new ATOM 0 HE2 TYR A 51 -12.655 -5.606 -3.984 1.00 2.01 H new ATOM 0 HH TYR A 51 -13.334 -7.688 -3.819 1.00 1.41 H new ATOM 799 N ASP A 52 -8.309 -2.664 -1.260 1.00 11.53 N ATOM 800 CA ASP A 52 -7.262 -2.760 -2.306 1.00 62.33 C ATOM 801 C ASP A 52 -5.961 -3.378 -1.753 1.00 41.24 C ATOM 802 O ASP A 52 -5.428 -4.318 -2.344 1.00 63.41 O ATOM 803 CB ASP A 52 -6.977 -1.430 -3.009 1.00 51.21 C ATOM 804 CG ASP A 52 -8.038 -1.027 -4.003 1.00 61.43 C ATOM 805 OD1 ASP A 52 -9.082 -0.482 -3.594 1.00 44.32 O ATOM 806 OD2 ASP A 52 -7.815 -1.192 -5.221 1.00 71.35 O ATOM 0 H ASP A 52 -8.635 -1.725 -1.031 1.00 11.53 H new ATOM 0 HA ASP A 52 -7.668 -3.429 -3.065 1.00 62.33 H new ATOM 0 HB2 ASP A 52 -6.880 -0.646 -2.258 1.00 51.21 H new ATOM 0 HB3 ASP A 52 -6.018 -1.500 -3.523 1.00 51.21 H new ATOM 811 N CYS A 53 -5.480 -2.852 -0.621 1.00 3.04 N ATOM 812 CA CYS A 53 -4.252 -3.465 -0.028 1.00 43.11 C ATOM 813 C CYS A 53 -4.495 -4.937 0.349 1.00 23.13 C ATOM 814 O CYS A 53 -3.749 -5.855 -0.048 1.00 53.15 O ATOM 815 CB CYS A 53 -3.677 -2.661 1.194 1.00 43.13 C ATOM 816 SG CYS A 53 -4.793 -2.428 2.638 1.00 75.44 S ATOM 0 H CYS A 53 -5.876 -2.060 -0.115 1.00 3.04 H new ATOM 0 HA CYS A 53 -3.490 -3.421 -0.806 1.00 43.11 H new ATOM 0 HB2 CYS A 53 -2.776 -3.168 1.540 1.00 43.13 H new ATOM 0 HB3 CYS A 53 -3.372 -1.677 0.839 1.00 43.13 H new ATOM 821 N GLN A 54 -5.583 -5.093 1.085 1.00 12.10 N ATOM 822 CA GLN A 54 -6.035 -6.359 1.643 1.00 62.54 C ATOM 823 C GLN A 54 -6.143 -7.467 0.584 1.00 71.30 C ATOM 824 O GLN A 54 -5.585 -8.528 0.734 1.00 53.01 O ATOM 825 CB GLN A 54 -7.378 -6.207 2.343 1.00 21.03 C ATOM 826 CG GLN A 54 -7.841 -7.462 3.057 1.00 0.10 C ATOM 827 CD GLN A 54 -9.290 -7.400 3.439 1.00 53.42 C ATOM 828 OE1 GLN A 54 -9.652 -6.918 4.513 1.00 40.14 O ATOM 829 NE2 GLN A 54 -10.124 -7.935 2.596 1.00 51.04 N ATOM 0 H GLN A 54 -6.199 -4.314 1.319 1.00 12.10 H new ATOM 0 HA GLN A 54 -5.276 -6.653 2.368 1.00 62.54 H new ATOM 0 HB2 GLN A 54 -7.311 -5.393 3.065 1.00 21.03 H new ATOM 0 HB3 GLN A 54 -8.130 -5.920 1.608 1.00 21.03 H new ATOM 0 HG2 GLN A 54 -7.674 -8.326 2.413 1.00 0.10 H new ATOM 0 HG3 GLN A 54 -7.238 -7.611 3.953 1.00 0.10 H new ATOM 0 HE21 GLN A 54 -9.782 -8.323 1.717 1.00 51.04 H new ATOM 0 HE22 GLN A 54 -11.120 -7.966 2.814 1.00 51.04 H new ATOM 838 N ARG A 55 -6.871 -7.175 -0.482 1.00 60.21 N ATOM 839 CA ARG A 55 -7.181 -8.132 -1.544 1.00 62.23 C ATOM 840 C ARG A 55 -5.949 -8.421 -2.402 1.00 63.05 C ATOM 841 O ARG A 55 -5.627 -9.601 -2.503 1.00 33.02 O ATOM 842 CB ARG A 55 -8.285 -7.545 -2.406 1.00 12.34 C ATOM 843 CG ARG A 55 -8.837 -8.426 -3.496 1.00 62.10 C ATOM 844 CD ARG A 55 -9.785 -7.608 -4.340 1.00 71.11 C ATOM 845 NE ARG A 55 -10.526 -8.401 -5.305 1.00 23.30 N ATOM 846 CZ ARG A 55 -10.887 -7.983 -6.517 1.00 21.31 C ATOM 847 NH1 ARG A 55 -10.401 -6.848 -7.013 1.00 63.42 N ATOM 848 NH2 ARG A 55 -11.688 -8.736 -7.237 1.00 45.14 N ATOM 0 H ARG A 55 -7.272 -6.251 -0.641 1.00 60.21 H new ATOM 0 HA ARG A 55 -7.502 -9.074 -1.099 1.00 62.23 H new ATOM 0 HB2 ARG A 55 -9.109 -7.256 -1.753 1.00 12.34 H new ATOM 0 HB3 ARG A 55 -7.908 -6.632 -2.866 1.00 12.34 H new ATOM 0 HG2 ARG A 55 -8.028 -8.821 -4.110 1.00 62.10 H new ATOM 0 HG3 ARG A 55 -9.356 -9.282 -3.065 1.00 62.10 H new ATOM 0 HD2 ARG A 55 -10.489 -7.092 -3.687 1.00 71.11 H new ATOM 0 HD3 ARG A 55 -9.220 -6.840 -4.869 1.00 71.11 H new ATOM 0 HE ARG A 55 -10.790 -9.348 -5.034 1.00 23.30 H new ATOM 0 HH11 ARG A 55 -9.747 -6.291 -6.464 1.00 63.42 H new ATOM 0 HH12 ARG A 55 -10.683 -6.535 -7.942 1.00 63.42 H new ATOM 0 HH21 ARG A 55 -12.023 -9.625 -6.865 1.00 45.14 H new ATOM 0 HH22 ARG A 55 -11.975 -8.432 -8.167 1.00 45.14 H new ATOM 862 N THR A 56 -5.219 -7.490 -3.010 1.00 24.02 N ATOM 863 CA THR A 56 -4.152 -7.877 -3.952 1.00 33.40 C ATOM 864 C THR A 56 -2.998 -8.628 -3.283 1.00 33.35 C ATOM 865 O THR A 56 -2.492 -9.611 -3.835 1.00 54.32 O ATOM 866 CB THR A 56 -3.636 -6.677 -4.823 1.00 5.35 C ATOM 867 OG1 THR A 56 -2.664 -7.119 -5.783 1.00 54.11 O ATOM 868 CG2 THR A 56 -3.008 -5.602 -3.960 1.00 1.55 C ATOM 0 H THR A 56 -5.335 -6.485 -2.878 1.00 24.02 H new ATOM 0 HA THR A 56 -4.624 -8.582 -4.637 1.00 33.40 H new ATOM 0 HB THR A 56 -4.502 -6.265 -5.341 1.00 5.35 H new ATOM 0 HG1 THR A 56 -2.358 -6.355 -6.315 1.00 54.11 H new ATOM 0 HG21 THR A 56 -2.661 -4.785 -4.592 1.00 1.55 H new ATOM 0 HG22 THR A 56 -3.747 -5.225 -3.253 1.00 1.55 H new ATOM 0 HG23 THR A 56 -2.164 -6.022 -3.413 1.00 1.55 H new ATOM 876 N CYS A 57 -2.654 -8.282 -2.079 1.00 43.44 N ATOM 877 CA CYS A 57 -1.557 -8.969 -1.454 1.00 52.14 C ATOM 878 C CYS A 57 -2.043 -10.234 -0.725 1.00 14.13 C ATOM 879 O CYS A 57 -1.273 -10.939 -0.064 1.00 42.53 O ATOM 880 CB CYS A 57 -0.638 -8.072 -0.638 1.00 52.00 C ATOM 881 SG CYS A 57 0.998 -8.815 -0.307 1.00 3.43 S ATOM 0 H CYS A 57 -3.098 -7.552 -1.522 1.00 43.44 H new ATOM 0 HA CYS A 57 -0.898 -9.310 -2.252 1.00 52.14 H new ATOM 0 HB2 CYS A 57 -0.500 -7.129 -1.167 1.00 52.00 H new ATOM 0 HB3 CYS A 57 -1.121 -7.837 0.311 1.00 52.00 H new ATOM 886 N LEU A 58 -3.337 -10.526 -0.865 1.00 5.12 N ATOM 887 CA LEU A 58 -3.915 -11.736 -0.308 1.00 51.54 C ATOM 888 C LEU A 58 -3.897 -12.803 -1.429 1.00 23.13 C ATOM 889 O LEU A 58 -4.193 -13.971 -1.203 1.00 10.45 O ATOM 890 CB LEU A 58 -5.300 -11.452 0.355 1.00 42.45 C ATOM 891 CG LEU A 58 -6.145 -12.588 0.991 1.00 53.51 C ATOM 892 CD1 LEU A 58 -6.913 -13.394 -0.054 1.00 43.02 C ATOM 893 CD2 LEU A 58 -5.285 -13.494 1.863 1.00 54.55 C ATOM 0 H LEU A 58 -4.002 -9.934 -1.363 1.00 5.12 H new ATOM 0 HA LEU A 58 -3.334 -12.133 0.524 1.00 51.54 H new ATOM 0 HB2 LEU A 58 -5.131 -10.709 1.134 1.00 42.45 H new ATOM 0 HB3 LEU A 58 -5.924 -10.981 -0.405 1.00 42.45 H new ATOM 0 HG LEU A 58 -6.887 -12.110 1.630 1.00 53.51 H new ATOM 0 HD11 LEU A 58 -7.489 -14.176 0.441 1.00 43.02 H new ATOM 0 HD12 LEU A 58 -7.590 -12.734 -0.597 1.00 43.02 H new ATOM 0 HD13 LEU A 58 -6.210 -13.848 -0.753 1.00 43.02 H new ATOM 0 HD21 LEU A 58 -5.905 -14.280 2.294 1.00 54.55 H new ATOM 0 HD22 LEU A 58 -4.499 -13.944 1.256 1.00 54.55 H new ATOM 0 HD23 LEU A 58 -4.834 -12.907 2.663 1.00 54.55 H new ATOM 905 N TYR A 59 -3.444 -12.412 -2.625 1.00 32.42 N ATOM 906 CA TYR A 59 -3.332 -13.346 -3.742 1.00 11.23 C ATOM 907 C TYR A 59 -2.087 -14.218 -3.662 1.00 42.22 C ATOM 908 O TYR A 59 -1.266 -14.264 -4.574 1.00 5.23 O ATOM 909 CB TYR A 59 -3.498 -12.714 -5.131 1.00 32.01 C ATOM 910 CG TYR A 59 -4.881 -12.186 -5.433 1.00 23.22 C ATOM 911 CD1 TYR A 59 -5.921 -13.070 -5.664 1.00 74.10 C ATOM 912 CD2 TYR A 59 -5.147 -10.829 -5.518 1.00 75.02 C ATOM 913 CE1 TYR A 59 -7.185 -12.625 -5.965 1.00 44.21 C ATOM 914 CE2 TYR A 59 -6.417 -10.372 -5.825 1.00 3.33 C ATOM 915 CZ TYR A 59 -7.431 -11.280 -6.047 1.00 73.51 C ATOM 916 OH TYR A 59 -8.704 -10.842 -6.363 1.00 72.42 O ATOM 0 H TYR A 59 -3.151 -11.459 -2.840 1.00 32.42 H new ATOM 0 HA TYR A 59 -4.196 -13.999 -3.623 1.00 11.23 H new ATOM 0 HB2 TYR A 59 -2.784 -11.896 -5.229 1.00 32.01 H new ATOM 0 HB3 TYR A 59 -3.237 -13.457 -5.885 1.00 32.01 H new ATOM 0 HD1 TYR A 59 -5.734 -14.132 -5.606 1.00 74.10 H new ATOM 0 HD2 TYR A 59 -4.353 -10.118 -5.342 1.00 75.02 H new ATOM 0 HE1 TYR A 59 -7.982 -13.333 -6.136 1.00 44.21 H new ATOM 0 HE2 TYR A 59 -6.612 -9.312 -5.890 1.00 3.33 H new ATOM 0 HH TYR A 59 -8.718 -9.862 -6.381 1.00 72.42 H new ATOM 926 N THR A 60 -1.943 -14.840 -2.542 1.00 74.21 N ATOM 927 CA THR A 60 -0.948 -15.805 -2.272 1.00 61.53 C ATOM 928 C THR A 60 -1.476 -17.190 -2.669 1.00 3.33 C ATOM 929 O THR A 60 -0.996 -17.762 -3.665 1.00 72.22 O ATOM 930 CB THR A 60 -0.482 -15.706 -0.763 1.00 15.40 C ATOM 931 OG1 THR A 60 0.428 -16.743 -0.401 1.00 73.40 O ATOM 932 CG2 THR A 60 -1.638 -15.640 0.230 1.00 23.11 C ATOM 933 OXT THR A 60 -2.470 -17.662 -2.060 1.00 0.00 O ATOM 0 H THR A 60 -2.558 -14.674 -1.745 1.00 74.21 H new ATOM 0 HA THR A 60 -0.055 -15.619 -2.869 1.00 61.53 H new ATOM 0 HB THR A 60 0.046 -14.755 -0.701 1.00 15.40 H new ATOM 0 HG1 THR A 60 0.219 -17.061 0.502 1.00 73.40 H new ATOM 0 HG21 THR A 60 -1.243 -15.574 1.244 1.00 23.11 H new ATOM 0 HG22 THR A 60 -2.248 -14.762 0.020 1.00 23.11 H new ATOM 0 HG23 THR A 60 -2.249 -16.538 0.137 1.00 23.11 H new TER 941 THR A 60