USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 43 SER OG : rot 115:sc= 0.368 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -160:sc= 1.24 (180deg=1.24) USER MOD Set 2.1: A 27 CYS SG : rot -42:sc= 1.01 USER MOD Set 2.2: A 30 CYS SG : rot 48:sc= 0.821 USER MOD Set 2.3: A 33 CYS SG : rot -109:sc= 1.91 USER MOD Set 2.4: A 49 CYS SG : rot 25:sc= 0.705 USER MOD Set 3.1: A 15 CYS SG : rot -29:sc= 2.38 USER MOD Set 3.2: A 18 CYS SG : rot -122:sc= 0.44 USER MOD Set 3.3: A 21 CYS SG : rot -38:sc= 1.26 USER MOD Set 3.4: A 54 CYS SG : rot -153:sc= 0.53 USER MOD Single : A 1 GLY N :NH3+ -172:sc= 0.857 (180deg=0.504) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0167 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 9 MET CE :methyl -158:sc= -0.138 (180deg=-0.827) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 130:sc= -0.283 USER MOD Single : A 36 GLN : amide:sc= 1.36 K(o=1.4,f=-0.05) USER MOD Single : A 39 HIS : no HE2:sc= 0.496 K(o=0.5,f=-1.5!) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.133 USER MOD Single : A 61 SER OG : rot -61:sc= 0.00889 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.199 3.659 -2.479 1.00 17.98 N ATOM 2 CA GLY A 1 -29.587 4.615 -3.544 1.00 17.73 C ATOM 3 C GLY A 1 -28.383 5.318 -4.135 1.00 17.26 C ATOM 4 O GLY A 1 -27.344 5.400 -3.488 1.00 17.17 O ATOM 0 H1 GLY A 1 -30.029 3.101 -2.194 1.00 17.98 H new ATOM 0 H2 GLY A 1 -28.460 3.021 -2.837 1.00 17.98 H new ATOM 0 H3 GLY A 1 -28.835 4.183 -1.658 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -30.121 4.084 -4.332 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -30.275 5.355 -3.135 1.00 17.73 H new ATOM 10 N PRO A 2 -28.485 5.833 -5.370 1.00 17.10 N ATOM 11 CA PRO A 2 -27.379 6.536 -6.027 1.00 16.81 C ATOM 12 C PRO A 2 -27.043 7.858 -5.342 1.00 16.40 C ATOM 13 O PRO A 2 -27.603 8.905 -5.676 1.00 16.23 O ATOM 14 CB PRO A 2 -27.895 6.793 -7.451 1.00 16.96 C ATOM 15 CG PRO A 2 -29.088 5.912 -7.605 1.00 17.19 C ATOM 16 CD PRO A 2 -29.673 5.766 -6.232 1.00 17.34 C ATOM 0 HA PRO A 2 -26.460 5.951 -5.995 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -28.160 7.841 -7.590 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -27.133 6.556 -8.194 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -29.811 6.351 -8.293 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -28.807 4.942 -8.015 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -30.383 6.562 -6.007 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -30.205 4.822 -6.116 1.00 17.34 H new ATOM 24 N LEU A 3 -26.147 7.805 -4.368 1.00 16.40 N ATOM 25 CA LEU A 3 -25.694 9.008 -3.685 1.00 16.19 C ATOM 26 C LEU A 3 -24.188 9.178 -3.855 1.00 15.68 C ATOM 27 O LEU A 3 -23.667 10.293 -3.832 1.00 15.79 O ATOM 28 CB LEU A 3 -26.067 8.958 -2.198 1.00 16.65 C ATOM 29 CG LEU A 3 -25.691 10.203 -1.385 1.00 17.01 C ATOM 30 CD1 LEU A 3 -26.296 11.454 -2.001 1.00 17.40 C ATOM 31 CD2 LEU A 3 -26.146 10.055 0.058 1.00 17.47 C ATOM 0 H LEU A 3 -25.719 6.942 -4.033 1.00 16.40 H new ATOM 0 HA LEU A 3 -26.192 9.868 -4.132 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -27.143 8.802 -2.115 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -25.583 8.091 -1.748 1.00 16.65 H new ATOM 0 HG LEU A 3 -24.606 10.302 -1.401 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -26.016 12.324 -1.407 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -25.925 11.574 -3.019 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -27.382 11.362 -2.019 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -25.871 10.948 0.620 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -27.228 9.927 0.087 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -25.666 9.184 0.503 1.00 17.47 H new ATOM 43 N GLY A 4 -23.490 8.066 -4.028 1.00 15.28 N ATOM 44 CA GLY A 4 -22.063 8.118 -4.269 1.00 14.93 C ATOM 45 C GLY A 4 -21.248 7.923 -3.008 1.00 14.11 C ATOM 46 O GLY A 4 -20.030 7.779 -3.068 1.00 13.97 O ATOM 0 H GLY A 4 -23.887 7.127 -4.006 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -21.793 7.349 -4.993 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -21.809 9.080 -4.715 1.00 14.93 H new ATOM 50 N SER A 5 -21.913 7.921 -1.865 1.00 13.75 N ATOM 51 CA SER A 5 -21.231 7.738 -0.595 1.00 13.10 C ATOM 52 C SER A 5 -21.382 6.306 -0.087 1.00 12.39 C ATOM 53 O SER A 5 -20.398 5.666 0.294 1.00 12.20 O ATOM 54 CB SER A 5 -21.773 8.735 0.429 1.00 13.37 C ATOM 55 OG SER A 5 -23.190 8.755 0.408 1.00 13.77 O ATOM 0 H SER A 5 -22.923 8.044 -1.790 1.00 13.75 H new ATOM 0 HA SER A 5 -20.167 7.922 -0.743 1.00 13.10 H new ATOM 0 HB2 SER A 5 -21.423 8.467 1.426 1.00 13.37 H new ATOM 0 HB3 SER A 5 -21.387 9.731 0.213 1.00 13.37 H new ATOM 0 HG SER A 5 -23.518 9.398 1.071 1.00 13.77 H new ATOM 61 N GLU A 6 -22.614 5.807 -0.088 1.00 12.18 N ATOM 62 CA GLU A 6 -22.900 4.457 0.387 1.00 11.72 C ATOM 63 C GLU A 6 -22.175 3.406 -0.452 1.00 10.78 C ATOM 64 O GLU A 6 -22.052 3.547 -1.671 1.00 10.60 O ATOM 65 CB GLU A 6 -24.405 4.183 0.366 1.00 12.11 C ATOM 66 CG GLU A 6 -25.045 4.412 -0.991 1.00 12.47 C ATOM 67 CD GLU A 6 -26.447 3.856 -1.076 1.00 12.75 C ATOM 68 OE1 GLU A 6 -27.392 4.519 -0.599 1.00 12.91 O ATOM 69 OE2 GLU A 6 -26.618 2.754 -1.638 1.00 12.98 O ATOM 0 H GLU A 6 -23.434 6.319 -0.414 1.00 12.18 H new ATOM 0 HA GLU A 6 -22.538 4.390 1.413 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -24.583 3.152 0.673 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -24.893 4.823 1.101 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -25.069 5.481 -1.201 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -24.428 3.950 -1.762 1.00 12.47 H new ATOM 76 N GLN A 7 -21.683 2.371 0.228 1.00 10.39 N ATOM 77 CA GLN A 7 -21.006 1.240 -0.412 1.00 9.65 C ATOM 78 C GLN A 7 -19.724 1.673 -1.120 1.00 9.04 C ATOM 79 O GLN A 7 -19.180 0.943 -1.949 1.00 9.07 O ATOM 80 CB GLN A 7 -21.944 0.526 -1.388 1.00 9.91 C ATOM 81 CG GLN A 7 -23.187 -0.041 -0.720 1.00 10.36 C ATOM 82 CD GLN A 7 -24.076 -0.805 -1.679 1.00 10.71 C ATOM 83 OE1 GLN A 7 -24.129 -0.509 -2.874 1.00 10.95 O ATOM 84 NE2 GLN A 7 -24.781 -1.798 -1.160 1.00 10.97 N ATOM 0 H GLN A 7 -21.742 2.292 1.243 1.00 10.39 H new ATOM 0 HA GLN A 7 -20.727 0.541 0.377 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -22.246 1.225 -2.168 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -21.401 -0.283 -1.877 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -22.887 -0.702 0.093 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -23.758 0.774 -0.275 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -24.708 -2.010 -0.165 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -25.397 -2.351 -1.755 1.00 10.97 H new ATOM 93 N ARG A 8 -19.245 2.862 -0.790 1.00 8.75 N ATOM 94 CA ARG A 8 -17.990 3.358 -1.327 1.00 8.41 C ATOM 95 C ARG A 8 -17.084 3.806 -0.194 1.00 7.82 C ATOM 96 O ARG A 8 -17.329 4.837 0.427 1.00 7.93 O ATOM 97 CB ARG A 8 -18.216 4.532 -2.285 1.00 8.81 C ATOM 98 CG ARG A 8 -18.950 4.171 -3.567 1.00 9.15 C ATOM 99 CD ARG A 8 -18.984 5.351 -4.522 1.00 9.67 C ATOM 100 NE ARG A 8 -19.742 5.070 -5.740 1.00 10.26 N ATOM 101 CZ ARG A 8 -20.015 5.985 -6.670 1.00 10.93 C ATOM 102 NH1 ARG A 8 -19.598 7.237 -6.520 1.00 11.11 N ATOM 103 NH2 ARG A 8 -20.707 5.648 -7.752 1.00 11.60 N ATOM 0 H ARG A 8 -19.711 3.504 -0.149 1.00 8.75 H new ATOM 0 HA ARG A 8 -17.521 2.545 -1.881 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -18.781 5.305 -1.764 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -17.249 4.963 -2.545 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -18.459 3.324 -4.046 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -19.967 3.858 -3.333 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -19.424 6.210 -4.016 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -17.964 5.626 -4.789 1.00 9.67 H new ATOM 0 HE ARG A 8 -20.081 4.119 -5.887 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -19.067 7.502 -5.691 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -19.809 7.934 -7.234 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -21.030 4.688 -7.872 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -20.915 6.349 -8.463 1.00 11.60 H new ATOM 117 N MET A 9 -16.045 3.032 0.075 1.00 7.48 N ATOM 118 CA MET A 9 -15.072 3.386 1.107 1.00 7.21 C ATOM 119 C MET A 9 -13.772 2.615 0.907 1.00 6.19 C ATOM 120 O MET A 9 -12.714 3.056 1.350 1.00 6.29 O ATOM 121 CB MET A 9 -15.622 3.119 2.519 1.00 8.00 C ATOM 122 CG MET A 9 -15.754 1.643 2.885 1.00 8.69 C ATOM 123 SD MET A 9 -17.042 0.786 1.956 1.00 9.57 S ATOM 124 CE MET A 9 -18.503 1.652 2.522 1.00 10.21 C ATOM 0 H MET A 9 -15.850 2.153 -0.405 1.00 7.48 H new ATOM 0 HA MET A 9 -14.875 4.454 1.014 1.00 7.21 H new ATOM 0 HB2 MET A 9 -14.969 3.602 3.246 1.00 8.00 H new ATOM 0 HB3 MET A 9 -16.601 3.590 2.608 1.00 8.00 H new ATOM 0 HG2 MET A 9 -14.799 1.146 2.711 1.00 8.69 H new ATOM 0 HG3 MET A 9 -15.968 1.558 3.951 1.00 8.69 H new ATOM 0 HE1 MET A 9 -19.381 1.025 2.367 1.00 10.21 H new ATOM 0 HE2 MET A 9 -18.403 1.880 3.583 1.00 10.21 H new ATOM 0 HE3 MET A 9 -18.616 2.580 1.961 1.00 10.21 H new ATOM 134 N PHE A 10 -13.877 1.460 0.240 1.00 5.50 N ATOM 135 CA PHE A 10 -12.735 0.588 -0.058 1.00 4.63 C ATOM 136 C PHE A 10 -12.172 -0.065 1.202 1.00 4.67 C ATOM 137 O PHE A 10 -12.164 -1.291 1.312 1.00 4.98 O ATOM 138 CB PHE A 10 -11.629 1.337 -0.810 1.00 4.51 C ATOM 139 CG PHE A 10 -12.004 1.730 -2.212 1.00 4.90 C ATOM 140 CD1 PHE A 10 -12.656 2.928 -2.455 1.00 5.06 C ATOM 141 CD2 PHE A 10 -11.705 0.905 -3.285 1.00 5.56 C ATOM 142 CE1 PHE A 10 -13.005 3.295 -3.741 1.00 5.85 C ATOM 143 CE2 PHE A 10 -12.051 1.267 -4.572 1.00 6.28 C ATOM 144 CZ PHE A 10 -12.697 2.448 -4.807 1.00 6.41 C ATOM 0 H PHE A 10 -14.765 1.101 -0.111 1.00 5.50 H new ATOM 0 HA PHE A 10 -13.112 -0.203 -0.707 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -11.366 2.234 -0.250 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -10.738 0.710 -0.845 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -12.894 3.583 -1.630 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -11.196 -0.032 -3.113 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -13.513 4.231 -3.920 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -11.810 0.613 -5.397 1.00 6.28 H new ATOM 0 HZ PHE A 10 -12.969 2.725 -5.815 1.00 6.41 H new ATOM 154 N LYS A 11 -11.701 0.764 2.140 1.00 4.87 N ATOM 155 CA LYS A 11 -11.150 0.314 3.424 1.00 5.41 C ATOM 156 C LYS A 11 -9.800 -0.389 3.253 1.00 5.00 C ATOM 157 O LYS A 11 -8.839 -0.075 3.951 1.00 5.52 O ATOM 158 CB LYS A 11 -12.143 -0.601 4.151 1.00 6.37 C ATOM 159 CG LYS A 11 -11.670 -1.065 5.520 1.00 7.03 C ATOM 160 CD LYS A 11 -12.698 -1.966 6.186 1.00 8.06 C ATOM 161 CE LYS A 11 -12.251 -2.399 7.573 1.00 8.85 C ATOM 162 NZ LYS A 11 -13.263 -3.263 8.232 1.00 9.52 N ATOM 0 H LYS A 11 -11.691 1.778 2.028 1.00 4.87 H new ATOM 0 HA LYS A 11 -10.982 1.203 4.032 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -13.090 -0.074 4.265 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -12.337 -1.475 3.530 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -10.726 -1.601 5.418 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -11.478 -0.199 6.153 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -13.650 -1.441 6.258 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -12.866 -2.847 5.566 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -11.306 -2.937 7.499 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -12.069 -1.518 8.188 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -12.923 -3.538 9.176 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -14.158 -2.741 8.325 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -13.418 -4.116 7.658 1.00 9.52 H new ATOM 176 N ARG A 12 -9.730 -1.319 2.314 1.00 4.45 N ATOM 177 CA ARG A 12 -8.513 -2.081 2.070 1.00 4.48 C ATOM 178 C ARG A 12 -7.536 -1.284 1.221 1.00 3.77 C ATOM 179 O ARG A 12 -6.323 -1.366 1.405 1.00 4.21 O ATOM 180 CB ARG A 12 -8.857 -3.391 1.359 1.00 5.12 C ATOM 181 CG ARG A 12 -9.531 -4.418 2.254 1.00 5.85 C ATOM 182 CD ARG A 12 -8.558 -4.989 3.272 1.00 6.62 C ATOM 183 NE ARG A 12 -7.439 -5.665 2.622 1.00 7.28 N ATOM 184 CZ ARG A 12 -6.301 -5.986 3.229 1.00 8.13 C ATOM 185 NH1 ARG A 12 -6.119 -5.707 4.516 1.00 8.44 N ATOM 186 NH2 ARG A 12 -5.341 -6.591 2.542 1.00 8.89 N ATOM 0 H ARG A 12 -10.508 -1.567 1.703 1.00 4.45 H new ATOM 0 HA ARG A 12 -8.044 -2.295 3.030 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -9.511 -3.174 0.515 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -7.943 -3.823 0.951 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -10.372 -3.956 2.771 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -9.937 -5.225 1.643 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -8.181 -4.187 3.906 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -9.080 -5.691 3.922 1.00 6.62 H new ATOM 0 HE ARG A 12 -7.537 -5.907 1.636 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -6.856 -5.243 5.046 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -5.242 -5.957 4.973 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -5.479 -6.807 1.555 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -4.465 -6.840 3.001 1.00 8.89 H new ATOM 200 N VAL A 13 -8.073 -0.520 0.287 1.00 3.08 N ATOM 201 CA VAL A 13 -7.249 0.285 -0.601 1.00 2.79 C ATOM 202 C VAL A 13 -7.081 1.693 -0.042 1.00 2.20 C ATOM 203 O VAL A 13 -6.002 2.283 -0.100 1.00 2.68 O ATOM 204 CB VAL A 13 -7.866 0.353 -2.015 1.00 3.52 C ATOM 205 CG1 VAL A 13 -6.935 1.064 -2.983 1.00 4.24 C ATOM 206 CG2 VAL A 13 -8.200 -1.045 -2.518 1.00 4.07 C ATOM 0 H VAL A 13 -9.076 -0.439 0.122 1.00 3.08 H new ATOM 0 HA VAL A 13 -6.270 -0.189 -0.671 1.00 2.79 H new ATOM 0 HB VAL A 13 -8.790 0.929 -1.955 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -7.394 1.098 -3.971 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -6.753 2.080 -2.633 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -5.989 0.525 -3.041 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -8.634 -0.979 -3.516 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -7.291 -1.645 -2.557 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.915 -1.514 -1.842 1.00 4.07 H new ATOM 216 N GLY A 14 -8.154 2.207 0.527 1.00 1.80 N ATOM 217 CA GLY A 14 -8.161 3.562 1.033 1.00 1.77 C ATOM 218 C GLY A 14 -9.170 4.411 0.294 1.00 1.79 C ATOM 219 O GLY A 14 -10.280 3.961 0.032 1.00 2.15 O ATOM 0 H GLY A 14 -9.033 1.704 0.650 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -8.396 3.555 2.097 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -7.167 3.998 0.929 1.00 1.77 H new ATOM 223 N CYS A 15 -8.787 5.634 -0.054 1.00 1.51 N ATOM 224 CA CYS A 15 -9.667 6.517 -0.813 1.00 1.58 C ATOM 225 C CYS A 15 -9.977 5.940 -2.199 1.00 1.54 C ATOM 226 O CYS A 15 -11.038 6.197 -2.764 1.00 1.81 O ATOM 227 CB CYS A 15 -9.041 7.906 -0.962 1.00 1.49 C ATOM 228 SG CYS A 15 -7.681 7.987 -2.154 1.00 1.54 S ATOM 0 H CYS A 15 -7.878 6.036 0.175 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.601 6.602 -0.258 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.816 8.610 -1.264 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.675 8.233 0.011 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.082 6.835 -2.208 1.00 1.54 H new ATOM 233 N GLY A 16 -9.039 5.162 -2.737 1.00 1.34 N ATOM 234 CA GLY A 16 -9.212 4.575 -4.053 1.00 1.36 C ATOM 235 C GLY A 16 -8.810 5.505 -5.187 1.00 1.23 C ATOM 236 O GLY A 16 -8.766 5.089 -6.341 1.00 1.31 O ATOM 0 H GLY A 16 -8.158 4.928 -2.280 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.621 3.661 -4.116 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.256 4.289 -4.181 1.00 1.36 H new ATOM 240 N GLU A 17 -8.495 6.758 -4.870 1.00 1.13 N ATOM 241 CA GLU A 17 -8.239 7.756 -5.906 1.00 1.11 C ATOM 242 C GLU A 17 -6.788 8.240 -5.926 1.00 0.93 C ATOM 243 O GLU A 17 -6.266 8.589 -6.983 1.00 0.95 O ATOM 244 CB GLU A 17 -9.172 8.949 -5.711 1.00 1.32 C ATOM 245 CG GLU A 17 -10.640 8.596 -5.866 1.00 1.55 C ATOM 246 CD GLU A 17 -11.555 9.724 -5.448 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.815 10.614 -6.285 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.026 9.724 -4.292 1.00 2.66 O ATOM 0 H GLU A 17 -8.411 7.105 -3.914 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.428 7.273 -6.865 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.010 9.370 -4.719 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.914 9.725 -6.432 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.840 8.337 -6.906 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.863 7.712 -5.269 1.00 1.55 H new ATOM 255 N CYS A 18 -6.130 8.247 -4.771 1.00 0.84 N ATOM 256 CA CYS A 18 -4.790 8.828 -4.675 1.00 0.76 C ATOM 257 C CYS A 18 -3.746 7.910 -5.291 1.00 0.59 C ATOM 258 O CYS A 18 -4.028 6.738 -5.559 1.00 0.55 O ATOM 259 CB CYS A 18 -4.410 9.118 -3.218 1.00 0.84 C ATOM 260 SG CYS A 18 -3.983 7.651 -2.245 1.00 1.26 S ATOM 0 H CYS A 18 -6.494 7.864 -3.899 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.812 9.766 -5.229 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.564 9.805 -3.207 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.242 9.630 -2.734 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.773 7.568 -1.216 1.00 1.26 H new ATOM 265 N ALA A 19 -2.554 8.456 -5.517 1.00 0.62 N ATOM 266 CA ALA A 19 -1.444 7.712 -6.100 1.00 0.59 C ATOM 267 C ALA A 19 -1.258 6.360 -5.424 1.00 0.46 C ATOM 268 O ALA A 19 -1.379 5.322 -6.069 1.00 0.49 O ATOM 269 CB ALA A 19 -0.165 8.526 -6.010 1.00 0.74 C ATOM 0 H ALA A 19 -2.332 9.428 -5.300 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.680 7.528 -7.148 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.658 7.961 -6.448 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.291 9.463 -6.552 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.058 8.739 -4.965 1.00 0.74 H new ATOM 275 N ALA A 20 -0.990 6.392 -4.118 1.00 0.37 N ATOM 276 CA ALA A 20 -0.748 5.183 -3.326 1.00 0.32 C ATOM 277 C ALA A 20 -1.835 4.127 -3.512 1.00 0.29 C ATOM 278 O ALA A 20 -1.556 2.930 -3.477 1.00 0.35 O ATOM 279 CB ALA A 20 -0.629 5.544 -1.858 1.00 0.36 C ATOM 0 H ALA A 20 -0.934 7.256 -3.579 1.00 0.37 H new ATOM 0 HA ALA A 20 0.186 4.749 -3.684 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.449 4.641 -1.275 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.201 6.237 -1.720 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.553 6.014 -1.523 1.00 0.36 H new ATOM 285 N CYS A 21 -3.070 4.568 -3.718 1.00 0.32 N ATOM 286 CA CYS A 21 -4.179 3.644 -3.912 1.00 0.42 C ATOM 287 C CYS A 21 -4.066 2.916 -5.250 1.00 0.47 C ATOM 288 O CYS A 21 -4.473 1.760 -5.377 1.00 0.59 O ATOM 289 CB CYS A 21 -5.514 4.386 -3.817 1.00 0.53 C ATOM 290 SG CYS A 21 -6.133 4.574 -2.127 1.00 0.64 S ATOM 0 H CYS A 21 -3.327 5.554 -3.755 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.136 2.896 -3.120 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.401 5.374 -4.264 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.258 3.852 -4.408 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.886 3.491 -1.451 1.00 0.64 H new ATOM 295 N GLN A 22 -3.498 3.589 -6.237 1.00 0.49 N ATOM 296 CA GLN A 22 -3.330 3.010 -7.563 1.00 0.62 C ATOM 297 C GLN A 22 -1.997 2.274 -7.672 1.00 0.56 C ATOM 298 O GLN A 22 -1.791 1.472 -8.583 1.00 0.63 O ATOM 299 CB GLN A 22 -3.419 4.102 -8.625 1.00 0.78 C ATOM 300 CG GLN A 22 -4.795 4.733 -8.732 1.00 0.91 C ATOM 301 CD GLN A 22 -4.807 5.936 -9.648 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.010 5.814 -10.856 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.589 7.108 -9.081 1.00 1.87 N ATOM 0 H GLN A 22 -3.144 4.541 -6.146 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.130 2.288 -7.726 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.689 4.879 -8.398 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.145 3.680 -9.592 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.504 3.992 -9.101 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.133 5.032 -7.740 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -4.425 7.166 -8.076 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.585 7.956 -9.648 1.00 1.87 H new ATOM 312 N VAL A 23 -1.088 2.558 -6.752 1.00 0.48 N ATOM 313 CA VAL A 23 0.207 1.896 -6.735 1.00 0.48 C ATOM 314 C VAL A 23 0.063 0.471 -6.219 1.00 0.49 C ATOM 315 O VAL A 23 -0.548 0.240 -5.176 1.00 0.85 O ATOM 316 CB VAL A 23 1.229 2.654 -5.857 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.579 1.961 -5.877 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.377 4.092 -6.319 1.00 0.55 C ATOM 0 H VAL A 23 -1.223 3.242 -6.008 1.00 0.48 H new ATOM 0 HA VAL A 23 0.578 1.885 -7.760 1.00 0.48 H new ATOM 0 HB VAL A 23 0.852 2.653 -4.834 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.281 2.513 -5.252 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.473 0.946 -5.494 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.954 1.925 -6.900 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.101 4.605 -5.686 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.723 4.108 -7.353 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.414 4.597 -6.251 1.00 0.55 H new ATOM 328 N THR A 24 0.594 -0.480 -6.970 1.00 0.51 N ATOM 329 CA THR A 24 0.578 -1.873 -6.558 1.00 0.58 C ATOM 330 C THR A 24 1.997 -2.426 -6.466 1.00 0.54 C ATOM 331 O THR A 24 2.230 -3.494 -5.901 1.00 0.65 O ATOM 332 CB THR A 24 -0.252 -2.729 -7.535 1.00 0.73 C ATOM 333 OG1 THR A 24 0.139 -2.453 -8.890 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.740 -2.459 -7.366 1.00 1.29 C ATOM 0 H THR A 24 1.042 -0.311 -7.870 1.00 0.51 H new ATOM 0 HA THR A 24 0.115 -1.920 -5.572 1.00 0.58 H new ATOM 0 HB THR A 24 -0.062 -3.779 -7.310 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.393 -3.003 -9.502 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.303 -3.075 -8.067 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.040 -2.702 -6.347 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.944 -1.407 -7.564 1.00 1.29 H new ATOM 342 N GLU A 25 2.945 -1.675 -7.007 1.00 0.52 N ATOM 343 CA GLU A 25 4.333 -2.109 -7.069 1.00 0.58 C ATOM 344 C GLU A 25 5.231 -1.126 -6.335 1.00 0.53 C ATOM 345 O GLU A 25 4.770 -0.106 -5.826 1.00 0.61 O ATOM 346 CB GLU A 25 4.779 -2.204 -8.528 1.00 0.75 C ATOM 347 CG GLU A 25 3.948 -3.158 -9.368 1.00 0.99 C ATOM 348 CD GLU A 25 4.239 -3.018 -10.845 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.635 -2.136 -11.488 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.082 -3.780 -11.369 1.00 1.72 O ATOM 0 H GLU A 25 2.776 -0.754 -7.413 1.00 0.52 H new ATOM 0 HA GLU A 25 4.412 -3.087 -6.594 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.736 -1.211 -8.975 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.821 -2.523 -8.559 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.147 -4.183 -9.055 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.889 -2.970 -9.188 1.00 0.99 H new ATOM 357 N ASP A 26 6.511 -1.447 -6.269 1.00 0.52 N ATOM 358 CA ASP A 26 7.508 -0.522 -5.755 1.00 0.58 C ATOM 359 C ASP A 26 7.652 0.660 -6.710 1.00 0.47 C ATOM 360 O ASP A 26 8.130 0.516 -7.834 1.00 0.51 O ATOM 361 CB ASP A 26 8.856 -1.228 -5.548 1.00 0.76 C ATOM 362 CG ASP A 26 9.354 -1.945 -6.788 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.711 -2.925 -7.212 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.389 -1.521 -7.350 1.00 1.08 O ATOM 0 H ASP A 26 6.887 -2.347 -6.567 1.00 0.52 H new ATOM 0 HA ASP A 26 7.179 -0.152 -4.784 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.599 -0.493 -5.238 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.761 -1.947 -4.735 1.00 0.76 H new ATOM 369 N CYS A 27 7.192 1.824 -6.259 1.00 0.45 N ATOM 370 CA CYS A 27 7.189 3.024 -7.088 1.00 0.51 C ATOM 371 C CYS A 27 8.596 3.400 -7.556 1.00 0.52 C ATOM 372 O CYS A 27 8.769 3.999 -8.618 1.00 0.64 O ATOM 373 CB CYS A 27 6.567 4.197 -6.327 1.00 0.60 C ATOM 374 SG CYS A 27 7.705 5.035 -5.199 1.00 0.99 S ATOM 0 H CYS A 27 6.816 1.961 -5.321 1.00 0.45 H new ATOM 0 HA CYS A 27 6.590 2.804 -7.971 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.187 4.922 -7.047 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.711 3.834 -5.758 1.00 0.60 H new ATOM 0 HG CYS A 27 8.413 4.151 -4.560 1.00 0.99 H new ATOM 379 N GLY A 28 9.599 3.042 -6.759 1.00 0.47 N ATOM 380 CA GLY A 28 10.969 3.357 -7.104 1.00 0.61 C ATOM 381 C GLY A 28 11.409 4.724 -6.616 1.00 0.70 C ATOM 382 O GLY A 28 12.451 5.226 -7.035 1.00 0.88 O ATOM 0 H GLY A 28 9.484 2.539 -5.879 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.627 2.598 -6.681 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.084 3.311 -8.187 1.00 0.61 H new ATOM 386 N ALA A 29 10.624 5.336 -5.732 1.00 0.65 N ATOM 387 CA ALA A 29 10.972 6.648 -5.195 1.00 0.81 C ATOM 388 C ALA A 29 10.956 6.697 -3.660 1.00 0.73 C ATOM 389 O ALA A 29 10.891 7.777 -3.077 1.00 0.96 O ATOM 390 CB ALA A 29 10.042 7.708 -5.764 1.00 1.05 C ATOM 0 H ALA A 29 9.751 4.948 -5.375 1.00 0.65 H new ATOM 0 HA ALA A 29 11.998 6.851 -5.502 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.310 8.683 -5.357 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.136 7.729 -6.850 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.013 7.472 -5.493 1.00 1.05 H new ATOM 396 N CYS A 30 11.015 5.545 -2.997 1.00 0.53 N ATOM 397 CA CYS A 30 11.154 5.530 -1.546 1.00 0.54 C ATOM 398 C CYS A 30 12.394 4.731 -1.183 1.00 0.47 C ATOM 399 O CYS A 30 12.590 3.640 -1.705 1.00 0.45 O ATOM 400 CB CYS A 30 9.958 4.858 -0.882 1.00 0.67 C ATOM 401 SG CYS A 30 8.347 5.262 -1.574 1.00 0.78 S ATOM 0 H CYS A 30 10.970 4.624 -3.434 1.00 0.53 H new ATOM 0 HA CYS A 30 11.223 6.561 -1.200 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.095 3.778 -0.937 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.956 5.125 0.175 1.00 0.67 H new ATOM 0 HG CYS A 30 8.389 5.147 -2.868 1.00 0.78 H new ATOM 406 N SER A 31 13.215 5.271 -0.289 1.00 0.63 N ATOM 407 CA SER A 31 14.387 4.561 0.222 1.00 0.74 C ATOM 408 C SER A 31 14.001 3.176 0.754 1.00 0.66 C ATOM 409 O SER A 31 14.847 2.296 0.905 1.00 0.74 O ATOM 410 CB SER A 31 15.064 5.385 1.324 1.00 1.00 C ATOM 411 OG SER A 31 16.326 4.843 1.680 1.00 1.64 O ATOM 0 H SER A 31 13.091 6.205 0.101 1.00 0.63 H new ATOM 0 HA SER A 31 15.089 4.424 -0.600 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.191 6.413 0.984 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.420 5.417 2.203 1.00 1.00 H new ATOM 0 HG SER A 31 16.731 5.392 2.383 1.00 1.64 H new ATOM 417 N THR A 32 12.719 2.999 1.048 1.00 0.59 N ATOM 418 CA THR A 32 12.176 1.737 1.455 1.00 0.62 C ATOM 419 C THR A 32 11.999 0.798 0.259 1.00 0.56 C ATOM 420 O THR A 32 12.570 -0.289 0.222 1.00 0.69 O ATOM 421 CB THR A 32 10.824 1.987 2.119 1.00 0.69 C ATOM 422 OG1 THR A 32 10.197 3.123 1.508 1.00 1.07 O ATOM 423 CG2 THR A 32 10.974 2.222 3.614 1.00 0.90 C ATOM 0 H THR A 32 12.028 3.748 1.006 1.00 0.59 H new ATOM 0 HA THR A 32 12.864 1.260 2.153 1.00 0.62 H new ATOM 0 HB THR A 32 10.205 1.101 1.981 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.278 2.894 1.257 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.993 2.397 4.055 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.429 1.346 4.076 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.608 3.092 3.784 1.00 0.90 H new ATOM 431 N CYS A 33 11.221 1.230 -0.735 1.00 0.43 N ATOM 432 CA CYS A 33 10.956 0.395 -1.900 1.00 0.53 C ATOM 433 C CYS A 33 12.209 0.231 -2.767 1.00 0.58 C ATOM 434 O CYS A 33 12.281 -0.669 -3.600 1.00 0.70 O ATOM 435 CB CYS A 33 9.752 0.923 -2.708 1.00 0.63 C ATOM 436 SG CYS A 33 9.946 2.538 -3.510 1.00 0.62 S ATOM 0 H CYS A 33 10.769 2.144 -0.754 1.00 0.43 H new ATOM 0 HA CYS A 33 10.686 -0.599 -1.543 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.512 0.189 -3.477 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.893 0.977 -2.040 1.00 0.63 H new ATOM 0 HG CYS A 33 9.211 3.418 -2.897 1.00 0.62 H new ATOM 441 N LEU A 34 13.206 1.082 -2.536 1.00 0.55 N ATOM 442 CA LEU A 34 14.487 0.988 -3.242 1.00 0.69 C ATOM 443 C LEU A 34 15.327 -0.170 -2.710 1.00 0.81 C ATOM 444 O LEU A 34 16.334 -0.547 -3.314 1.00 0.97 O ATOM 445 CB LEU A 34 15.265 2.306 -3.122 1.00 0.69 C ATOM 446 CG LEU A 34 15.015 3.331 -4.235 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.538 3.439 -4.554 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.560 4.694 -3.836 1.00 1.14 C ATOM 0 H LEU A 34 13.154 1.847 -1.864 1.00 0.55 H new ATOM 0 HA LEU A 34 14.275 0.798 -4.294 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.016 2.767 -2.166 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.330 2.077 -3.098 1.00 0.69 H new ATOM 0 HG LEU A 34 15.536 2.987 -5.128 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.390 4.173 -5.346 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.165 2.469 -4.883 1.00 1.09 H new ATOM 0 HD13 LEU A 34 12.995 3.753 -3.662 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.374 5.409 -4.637 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.064 5.032 -2.926 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.633 4.619 -3.658 1.00 1.14 H new ATOM 460 N LEU A 35 14.902 -0.743 -1.590 1.00 0.82 N ATOM 461 CA LEU A 35 15.605 -1.874 -1.002 1.00 1.01 C ATOM 462 C LEU A 35 15.309 -3.140 -1.788 1.00 1.17 C ATOM 463 O LEU A 35 16.098 -4.085 -1.756 1.00 1.41 O ATOM 464 CB LEU A 35 15.179 -2.078 0.454 1.00 1.08 C ATOM 465 CG LEU A 35 15.421 -0.896 1.393 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.905 -1.219 2.786 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.898 -0.538 1.440 1.00 1.20 C ATOM 0 H LEU A 35 14.076 -0.443 -1.073 1.00 0.82 H new ATOM 0 HA LEU A 35 16.674 -1.662 -1.035 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.116 -2.319 0.471 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.708 -2.945 0.849 1.00 1.08 H new ATOM 0 HG LEU A 35 14.876 -0.033 1.010 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.083 -0.370 3.446 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.836 -1.424 2.739 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.426 -2.095 3.173 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.047 0.306 2.114 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.469 -1.394 1.799 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.239 -0.268 0.440 1.00 1.20 H new ATOM 479 N GLN A 36 14.180 -3.146 -2.497 1.00 1.26 N ATOM 480 CA GLN A 36 13.755 -4.306 -3.279 1.00 1.49 C ATOM 481 C GLN A 36 13.713 -5.549 -2.398 1.00 1.78 C ATOM 482 O GLN A 36 14.592 -6.408 -2.476 1.00 2.13 O ATOM 483 CB GLN A 36 14.695 -4.535 -4.467 1.00 1.87 C ATOM 484 CG GLN A 36 14.702 -3.404 -5.481 1.00 2.28 C ATOM 485 CD GLN A 36 13.391 -3.274 -6.231 1.00 2.96 C ATOM 486 OE1 GLN A 36 13.189 -3.915 -7.261 1.00 3.43 O ATOM 487 NE2 GLN A 36 12.499 -2.430 -5.739 1.00 3.64 N ATOM 0 H GLN A 36 13.539 -2.354 -2.545 1.00 1.26 H new ATOM 0 HA GLN A 36 12.754 -4.110 -3.664 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.708 -4.678 -4.092 1.00 1.87 H new ATOM 0 HB3 GLN A 36 14.408 -5.458 -4.971 1.00 1.87 H new ATOM 0 HG2 GLN A 36 14.916 -2.466 -4.969 1.00 2.28 H new ATOM 0 HG3 GLN A 36 15.508 -3.569 -6.196 1.00 2.28 H new ATOM 0 HE21 GLN A 36 12.702 -1.916 -4.882 1.00 3.64 H new ATOM 0 HE22 GLN A 36 11.608 -2.294 -6.217 1.00 3.64 H new ATOM 496 N LEU A 37 12.696 -5.634 -1.553 1.00 2.08 N ATOM 497 CA LEU A 37 12.590 -6.722 -0.594 1.00 2.72 C ATOM 498 C LEU A 37 12.064 -7.980 -1.272 1.00 2.85 C ATOM 499 O LEU A 37 10.904 -8.035 -1.688 1.00 2.81 O ATOM 500 CB LEU A 37 11.673 -6.327 0.567 1.00 3.31 C ATOM 501 CG LEU A 37 12.064 -5.040 1.301 1.00 3.43 C ATOM 502 CD1 LEU A 37 11.069 -4.736 2.411 1.00 4.23 C ATOM 503 CD2 LEU A 37 13.473 -5.148 1.866 1.00 3.65 C ATOM 0 H LEU A 37 11.931 -4.960 -1.513 1.00 2.08 H new ATOM 0 HA LEU A 37 13.585 -6.928 -0.198 1.00 2.72 H new ATOM 0 HB2 LEU A 37 10.658 -6.214 0.185 1.00 3.31 H new ATOM 0 HB3 LEU A 37 11.653 -7.145 1.287 1.00 3.31 H new ATOM 0 HG LEU A 37 12.045 -4.220 0.584 1.00 3.43 H new ATOM 0 HD11 LEU A 37 11.362 -3.819 2.921 1.00 4.23 H new ATOM 0 HD12 LEU A 37 10.074 -4.611 1.984 1.00 4.23 H new ATOM 0 HD13 LEU A 37 11.057 -5.560 3.124 1.00 4.23 H new ATOM 0 HD21 LEU A 37 13.730 -4.223 2.383 1.00 3.65 H new ATOM 0 HD22 LEU A 37 13.521 -5.981 2.567 1.00 3.65 H new ATOM 0 HD23 LEU A 37 14.179 -5.317 1.053 1.00 3.65 H new ATOM 515 N PRO A 38 12.912 -9.012 -1.383 1.00 3.26 N ATOM 516 CA PRO A 38 12.566 -10.253 -2.072 1.00 3.56 C ATOM 517 C PRO A 38 11.746 -11.195 -1.195 1.00 3.97 C ATOM 518 O PRO A 38 12.162 -12.315 -0.901 1.00 4.36 O ATOM 519 CB PRO A 38 13.934 -10.858 -2.385 1.00 4.10 C ATOM 520 CG PRO A 38 14.812 -10.395 -1.272 1.00 4.28 C ATOM 521 CD PRO A 38 14.282 -9.050 -0.839 1.00 3.69 C ATOM 0 HA PRO A 38 11.945 -10.082 -2.951 1.00 3.56 H new ATOM 0 HB2 PRO A 38 13.886 -11.946 -2.426 1.00 4.10 H new ATOM 0 HB3 PRO A 38 14.306 -10.518 -3.352 1.00 4.10 H new ATOM 0 HG2 PRO A 38 14.795 -11.104 -0.444 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.848 -10.316 -1.602 1.00 4.28 H new ATOM 0 HD2 PRO A 38 14.283 -8.952 0.247 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.890 -8.236 -1.233 1.00 3.69 H new ATOM 529 N HIS A 39 10.586 -10.727 -0.764 1.00 4.25 N ATOM 530 CA HIS A 39 9.698 -11.529 0.063 1.00 4.85 C ATOM 531 C HIS A 39 8.288 -11.530 -0.499 1.00 4.99 C ATOM 532 O HIS A 39 7.484 -10.655 -0.178 1.00 5.36 O ATOM 533 CB HIS A 39 9.678 -11.021 1.510 1.00 5.69 C ATOM 534 CG HIS A 39 10.772 -11.579 2.366 1.00 6.13 C ATOM 535 ND1 HIS A 39 10.535 -12.434 3.421 1.00 6.52 N ATOM 536 CD2 HIS A 39 12.113 -11.399 2.324 1.00 6.61 C ATOM 537 CE1 HIS A 39 11.683 -12.756 3.989 1.00 7.15 C ATOM 538 NE2 HIS A 39 12.655 -12.141 3.341 1.00 7.22 N ATOM 0 H HIS A 39 10.236 -9.792 -0.974 1.00 4.25 H new ATOM 0 HA HIS A 39 10.081 -12.549 0.058 1.00 4.85 H new ATOM 0 HB2 HIS A 39 9.754 -9.934 1.504 1.00 5.69 H new ATOM 0 HB3 HIS A 39 8.716 -11.270 1.959 1.00 5.69 H new ATOM 0 HD1 HIS A 39 9.617 -12.766 3.717 1.00 6.52 H new ATOM 0 HD2 HIS A 39 12.655 -10.785 1.620 1.00 6.61 H new ATOM 0 HE1 HIS A 39 11.806 -13.411 4.839 1.00 7.15 H new ATOM 547 N ASP A 40 7.998 -12.499 -1.355 1.00 5.13 N ATOM 548 CA ASP A 40 6.632 -12.710 -1.821 1.00 5.68 C ATOM 549 C ASP A 40 5.907 -13.590 -0.811 1.00 6.06 C ATOM 550 O ASP A 40 4.685 -13.547 -0.678 1.00 6.61 O ATOM 551 CB ASP A 40 6.604 -13.353 -3.216 1.00 6.23 C ATOM 552 CG ASP A 40 6.985 -14.819 -3.207 1.00 6.42 C ATOM 553 OD1 ASP A 40 8.195 -15.126 -3.131 1.00 6.54 O ATOM 554 OD2 ASP A 40 6.081 -15.674 -3.268 1.00 6.75 O ATOM 0 H ASP A 40 8.684 -13.148 -1.740 1.00 5.13 H new ATOM 0 HA ASP A 40 6.131 -11.746 -1.905 1.00 5.68 H new ATOM 0 HB2 ASP A 40 5.604 -13.247 -3.637 1.00 6.23 H new ATOM 0 HB3 ASP A 40 7.286 -12.811 -3.872 1.00 6.23 H new ATOM 559 N VAL A 41 6.691 -14.383 -0.093 1.00 6.04 N ATOM 560 CA VAL A 41 6.189 -15.181 1.009 1.00 6.55 C ATOM 561 C VAL A 41 6.752 -14.630 2.316 1.00 6.60 C ATOM 562 O VAL A 41 7.916 -14.215 2.363 1.00 6.87 O ATOM 563 CB VAL A 41 6.564 -16.675 0.844 1.00 6.94 C ATOM 564 CG1 VAL A 41 8.073 -16.856 0.752 1.00 7.39 C ATOM 565 CG2 VAL A 41 5.988 -17.509 1.979 1.00 7.00 C ATOM 0 H VAL A 41 7.692 -14.489 -0.261 1.00 6.04 H new ATOM 0 HA VAL A 41 5.101 -15.121 1.020 1.00 6.55 H new ATOM 0 HB VAL A 41 6.127 -17.026 -0.091 1.00 6.94 H new ATOM 0 HG11 VAL A 41 8.306 -17.915 0.637 1.00 7.39 H new ATOM 0 HG12 VAL A 41 8.454 -16.305 -0.108 1.00 7.39 H new ATOM 0 HG13 VAL A 41 8.541 -16.478 1.661 1.00 7.39 H new ATOM 0 HG21 VAL A 41 6.265 -18.554 1.840 1.00 7.00 H new ATOM 0 HG22 VAL A 41 6.384 -17.152 2.930 1.00 7.00 H new ATOM 0 HG23 VAL A 41 4.902 -17.419 1.981 1.00 7.00 H new ATOM 575 N ALA A 42 5.920 -14.594 3.355 1.00 6.62 N ATOM 576 CA ALA A 42 6.311 -14.024 4.642 1.00 6.88 C ATOM 577 C ALA A 42 6.784 -12.585 4.460 1.00 6.52 C ATOM 578 O ALA A 42 7.944 -12.255 4.715 1.00 6.83 O ATOM 579 CB ALA A 42 7.389 -14.876 5.304 1.00 7.54 C ATOM 0 H ALA A 42 4.966 -14.955 3.330 1.00 6.62 H new ATOM 0 HA ALA A 42 5.441 -14.018 5.299 1.00 6.88 H new ATOM 0 HB1 ALA A 42 7.666 -14.434 6.261 1.00 7.54 H new ATOM 0 HB2 ALA A 42 7.007 -15.884 5.467 1.00 7.54 H new ATOM 0 HB3 ALA A 42 8.266 -14.920 4.658 1.00 7.54 H new ATOM 585 N SER A 43 5.875 -11.737 4.002 1.00 6.17 N ATOM 586 CA SER A 43 6.205 -10.360 3.683 1.00 6.07 C ATOM 587 C SER A 43 5.597 -9.410 4.712 1.00 5.48 C ATOM 588 O SER A 43 4.575 -8.767 4.459 1.00 5.80 O ATOM 589 CB SER A 43 5.699 -10.022 2.277 1.00 6.54 C ATOM 590 OG SER A 43 6.305 -8.846 1.772 1.00 6.99 O ATOM 0 H SER A 43 4.898 -11.983 3.843 1.00 6.17 H new ATOM 0 HA SER A 43 7.288 -10.240 3.710 1.00 6.07 H new ATOM 0 HB2 SER A 43 5.906 -10.855 1.606 1.00 6.54 H new ATOM 0 HB3 SER A 43 4.617 -9.893 2.301 1.00 6.54 H new ATOM 0 HG SER A 43 6.851 -9.070 0.990 1.00 6.99 H new ATOM 596 N GLY A 44 6.227 -9.326 5.873 1.00 4.95 N ATOM 597 CA GLY A 44 5.740 -8.451 6.917 1.00 4.63 C ATOM 598 C GLY A 44 6.499 -7.144 6.960 1.00 4.12 C ATOM 599 O GLY A 44 7.309 -6.869 6.070 1.00 4.28 O ATOM 0 H GLY A 44 7.069 -9.850 6.111 1.00 4.95 H new ATOM 0 HA2 GLY A 44 4.681 -8.250 6.757 1.00 4.63 H new ATOM 0 HA3 GLY A 44 5.827 -8.953 7.881 1.00 4.63 H new ATOM 603 N LEU A 45 6.239 -6.351 8.002 1.00 3.88 N ATOM 604 CA LEU A 45 6.885 -5.050 8.206 1.00 3.52 C ATOM 605 C LEU A 45 6.432 -4.022 7.172 1.00 3.24 C ATOM 606 O LEU A 45 6.439 -4.281 5.968 1.00 3.47 O ATOM 607 CB LEU A 45 8.413 -5.165 8.191 1.00 3.58 C ATOM 608 CG LEU A 45 9.036 -5.796 9.439 1.00 3.92 C ATOM 609 CD1 LEU A 45 8.885 -7.309 9.431 1.00 4.07 C ATOM 610 CD2 LEU A 45 10.493 -5.400 9.545 1.00 4.43 C ATOM 0 H LEU A 45 5.570 -6.594 8.733 1.00 3.88 H new ATOM 0 HA LEU A 45 6.575 -4.705 9.192 1.00 3.52 H new ATOM 0 HB2 LEU A 45 8.708 -5.753 7.322 1.00 3.58 H new ATOM 0 HB3 LEU A 45 8.834 -4.168 8.060 1.00 3.58 H new ATOM 0 HG LEU A 45 8.504 -5.422 10.314 1.00 3.92 H new ATOM 0 HD11 LEU A 45 9.338 -7.725 10.331 1.00 4.07 H new ATOM 0 HD12 LEU A 45 7.827 -7.569 9.404 1.00 4.07 H new ATOM 0 HD13 LEU A 45 9.382 -7.720 8.552 1.00 4.07 H new ATOM 0 HD21 LEU A 45 10.929 -5.853 10.435 1.00 4.43 H new ATOM 0 HD22 LEU A 45 11.029 -5.747 8.662 1.00 4.43 H new ATOM 0 HD23 LEU A 45 10.571 -4.315 9.614 1.00 4.43 H new ATOM 622 N PHE A 46 6.048 -2.844 7.643 1.00 3.04 N ATOM 623 CA PHE A 46 5.631 -1.773 6.747 1.00 2.96 C ATOM 624 C PHE A 46 6.840 -0.958 6.282 1.00 2.53 C ATOM 625 O PHE A 46 6.749 0.246 6.054 1.00 3.04 O ATOM 626 CB PHE A 46 4.570 -0.875 7.409 1.00 3.44 C ATOM 627 CG PHE A 46 5.015 -0.181 8.670 1.00 3.69 C ATOM 628 CD1 PHE A 46 4.946 -0.822 9.896 1.00 3.82 C ATOM 629 CD2 PHE A 46 5.488 1.122 8.628 1.00 4.21 C ATOM 630 CE1 PHE A 46 5.340 -0.178 11.053 1.00 4.37 C ATOM 631 CE2 PHE A 46 5.884 1.767 9.780 1.00 4.80 C ATOM 632 CZ PHE A 46 5.811 1.117 10.993 1.00 4.83 C ATOM 0 H PHE A 46 6.016 -2.606 8.634 1.00 3.04 H new ATOM 0 HA PHE A 46 5.172 -2.225 5.868 1.00 2.96 H new ATOM 0 HB2 PHE A 46 4.256 -0.120 6.689 1.00 3.44 H new ATOM 0 HB3 PHE A 46 3.694 -1.482 7.637 1.00 3.44 H new ATOM 0 HD1 PHE A 46 4.580 -1.837 9.948 1.00 3.82 H new ATOM 0 HD2 PHE A 46 5.547 1.638 7.681 1.00 4.21 H new ATOM 0 HE1 PHE A 46 5.279 -0.688 12.003 1.00 4.37 H new ATOM 0 HE2 PHE A 46 6.251 2.781 9.732 1.00 4.80 H new ATOM 0 HZ PHE A 46 6.122 1.621 11.896 1.00 4.83 H new ATOM 642 N CYS A 47 7.968 -1.637 6.117 1.00 1.86 N ATOM 643 CA CYS A 47 9.192 -0.998 5.649 1.00 1.61 C ATOM 644 C CYS A 47 9.258 -1.049 4.129 1.00 1.23 C ATOM 645 O CYS A 47 10.331 -0.970 3.529 1.00 1.50 O ATOM 646 CB CYS A 47 10.409 -1.695 6.255 1.00 1.96 C ATOM 647 SG CYS A 47 10.381 -1.767 8.060 1.00 2.93 S ATOM 0 H CYS A 47 8.061 -2.636 6.301 1.00 1.86 H new ATOM 0 HA CYS A 47 9.192 0.045 5.965 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.469 -2.709 5.861 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.312 -1.174 5.935 1.00 1.96 H new ATOM 0 HG CYS A 47 11.448 -2.375 8.487 1.00 2.93 H new ATOM 653 N LYS A 48 8.094 -1.192 3.520 1.00 0.93 N ATOM 654 CA LYS A 48 7.979 -1.270 2.077 1.00 0.80 C ATOM 655 C LYS A 48 7.707 0.114 1.499 1.00 0.65 C ATOM 656 O LYS A 48 7.760 1.111 2.222 1.00 0.71 O ATOM 657 CB LYS A 48 6.851 -2.238 1.706 1.00 1.03 C ATOM 658 CG LYS A 48 6.969 -3.587 2.400 1.00 1.44 C ATOM 659 CD LYS A 48 5.744 -4.453 2.162 1.00 1.97 C ATOM 660 CE LYS A 48 5.816 -5.739 2.968 1.00 2.35 C ATOM 661 NZ LYS A 48 4.612 -6.585 2.768 1.00 2.76 N ATOM 0 H LYS A 48 7.203 -1.257 4.013 1.00 0.93 H new ATOM 0 HA LYS A 48 8.915 -1.640 1.658 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.893 -1.786 1.964 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.851 -2.390 0.627 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.857 -4.106 2.038 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.104 -3.434 3.471 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.845 -3.900 2.435 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.663 -4.690 1.101 1.00 1.97 H new ATOM 0 HE2 LYS A 48 6.705 -6.299 2.680 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.920 -5.499 4.026 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.527 -7.259 3.555 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.765 -5.982 2.736 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.699 -7.107 1.873 1.00 2.76 H new ATOM 675 N CYS A 49 7.428 0.163 0.205 1.00 0.54 N ATOM 676 CA CYS A 49 7.106 1.409 -0.488 1.00 0.48 C ATOM 677 C CYS A 49 6.101 2.245 0.306 1.00 0.49 C ATOM 678 O CYS A 49 4.982 1.808 0.571 1.00 0.51 O ATOM 679 CB CYS A 49 6.537 1.083 -1.876 1.00 0.45 C ATOM 680 SG CYS A 49 6.157 2.517 -2.910 1.00 0.57 S ATOM 0 H CYS A 49 7.418 -0.659 -0.398 1.00 0.54 H new ATOM 0 HA CYS A 49 8.019 1.995 -0.589 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.252 0.453 -2.405 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.628 0.496 -1.749 1.00 0.45 H new ATOM 0 HG CYS A 49 6.885 3.527 -2.536 1.00 0.57 H new ATOM 685 N GLU A 50 6.518 3.451 0.686 1.00 0.56 N ATOM 686 CA GLU A 50 5.669 4.355 1.456 1.00 0.66 C ATOM 687 C GLU A 50 4.466 4.821 0.648 1.00 0.61 C ATOM 688 O GLU A 50 3.462 5.251 1.208 1.00 0.71 O ATOM 689 CB GLU A 50 6.472 5.565 1.932 1.00 0.83 C ATOM 690 CG GLU A 50 7.592 5.210 2.895 1.00 0.95 C ATOM 691 CD GLU A 50 8.268 6.433 3.476 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.711 7.034 4.414 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.358 6.804 2.990 1.00 1.91 O ATOM 0 H GLU A 50 7.442 3.825 0.472 1.00 0.56 H new ATOM 0 HA GLU A 50 5.302 3.801 2.320 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.896 6.073 1.066 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.797 6.271 2.417 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.190 4.602 3.705 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.333 4.601 2.377 1.00 0.95 H new ATOM 700 N ARG A 51 4.560 4.717 -0.670 1.00 0.56 N ATOM 701 CA ARG A 51 3.477 5.150 -1.543 1.00 0.61 C ATOM 702 C ARG A 51 2.524 3.993 -1.816 1.00 0.53 C ATOM 703 O ARG A 51 2.001 3.844 -2.916 1.00 0.65 O ATOM 704 CB ARG A 51 4.029 5.711 -2.856 1.00 0.74 C ATOM 705 CG ARG A 51 5.084 6.792 -2.655 1.00 0.90 C ATOM 706 CD ARG A 51 4.517 8.017 -1.953 1.00 1.18 C ATOM 707 NE ARG A 51 3.551 8.729 -2.785 1.00 1.63 N ATOM 708 CZ ARG A 51 2.882 9.813 -2.393 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.045 10.294 -1.166 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.053 10.419 -3.231 1.00 3.10 N ATOM 0 H ARG A 51 5.372 4.338 -1.157 1.00 0.56 H new ATOM 0 HA ARG A 51 2.926 5.944 -1.039 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.460 4.896 -3.438 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.206 6.121 -3.442 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.910 6.388 -2.069 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.492 7.085 -3.622 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.038 7.712 -1.023 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.331 8.691 -1.686 1.00 1.18 H new ATOM 0 HE ARG A 51 3.377 8.374 -3.725 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.685 9.834 -0.519 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.531 11.124 -0.871 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.927 10.056 -4.176 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.541 11.249 -2.931 1.00 3.10 H new ATOM 724 N ARG A 52 2.333 3.159 -0.806 1.00 0.44 N ATOM 725 CA ARG A 52 1.333 2.106 -0.855 1.00 0.47 C ATOM 726 C ARG A 52 0.198 2.429 0.102 1.00 0.47 C ATOM 727 O ARG A 52 -0.955 2.062 -0.124 1.00 0.63 O ATOM 728 CB ARG A 52 1.945 0.754 -0.490 1.00 0.55 C ATOM 729 CG ARG A 52 2.790 0.140 -1.593 1.00 0.65 C ATOM 730 CD ARG A 52 1.976 -0.103 -2.856 1.00 0.85 C ATOM 731 NE ARG A 52 0.593 -0.481 -2.557 1.00 0.91 N ATOM 732 CZ ARG A 52 0.088 -1.708 -2.724 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.863 -2.708 -3.126 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.196 -1.934 -2.474 1.00 1.74 N ATOM 0 H ARG A 52 2.863 3.193 0.065 1.00 0.44 H new ATOM 0 HA ARG A 52 0.948 2.047 -1.873 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.561 0.874 0.401 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.144 0.062 -0.232 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.627 0.800 -1.821 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.213 -0.803 -1.246 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.980 0.799 -3.468 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.447 -0.890 -3.444 1.00 0.85 H new ATOM 0 HE ARG A 52 -0.029 0.243 -2.196 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.853 -2.544 -3.310 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.469 -3.640 -3.251 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.795 -1.173 -2.155 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.583 -2.869 -2.601 1.00 1.74 H new ATOM 748 N ARG A 53 0.546 3.121 1.174 1.00 0.47 N ATOM 749 CA ARG A 53 -0.422 3.541 2.173 1.00 0.53 C ATOM 750 C ARG A 53 -1.137 4.803 1.703 1.00 0.44 C ATOM 751 O ARG A 53 -0.502 5.779 1.302 1.00 0.45 O ATOM 752 CB ARG A 53 0.275 3.783 3.519 1.00 0.68 C ATOM 753 CG ARG A 53 1.314 4.892 3.480 1.00 1.16 C ATOM 754 CD ARG A 53 2.064 5.021 4.794 1.00 1.17 C ATOM 755 NE ARG A 53 2.990 6.150 4.764 1.00 1.68 N ATOM 756 CZ ARG A 53 4.314 6.042 4.859 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.881 4.855 5.056 1.00 1.82 N ATOM 758 NH2 ARG A 53 5.069 7.129 4.767 1.00 2.90 N ATOM 0 H ARG A 53 1.504 3.407 1.376 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.161 2.751 2.308 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.477 4.029 4.268 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.755 2.859 3.840 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.024 4.695 2.676 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.825 5.838 3.248 1.00 1.16 H new ATOM 0 HD2 ARG A 53 1.353 5.151 5.610 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.614 4.101 4.994 1.00 1.17 H new ATOM 0 HE ARG A 53 2.596 7.085 4.663 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.301 4.020 5.135 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.896 4.780 5.128 1.00 1.82 H new ATOM 0 HH21 ARG A 53 4.635 8.041 4.624 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.084 7.053 4.839 1.00 2.90 H new ATOM 772 N CYS A 54 -2.460 4.755 1.710 1.00 0.46 N ATOM 773 CA CYS A 54 -3.280 5.880 1.293 1.00 0.46 C ATOM 774 C CYS A 54 -2.900 7.153 2.050 1.00 0.52 C ATOM 775 O CYS A 54 -2.875 7.173 3.280 1.00 0.69 O ATOM 776 CB CYS A 54 -4.750 5.563 1.528 1.00 0.59 C ATOM 777 SG CYS A 54 -5.883 6.810 0.874 1.00 0.64 S ATOM 0 H CYS A 54 -2.994 3.937 2.004 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.106 6.050 0.230 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.981 4.601 1.071 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.922 5.457 2.599 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.987 6.796 1.560 1.00 0.64 H new ATOM 782 N LEU A 55 -2.629 8.218 1.304 1.00 0.51 N ATOM 783 CA LEU A 55 -2.267 9.499 1.902 1.00 0.64 C ATOM 784 C LEU A 55 -3.500 10.187 2.484 1.00 0.78 C ATOM 785 O LEU A 55 -3.390 11.067 3.337 1.00 0.97 O ATOM 786 CB LEU A 55 -1.603 10.423 0.869 1.00 0.72 C ATOM 787 CG LEU A 55 -0.236 9.976 0.325 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.706 9.604 1.458 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.380 8.822 -0.654 1.00 1.07 C ATOM 0 H LEU A 55 -2.653 8.220 0.284 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.555 9.300 2.703 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.285 10.537 0.026 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.485 11.409 1.319 1.00 0.72 H new ATOM 0 HG LEU A 55 0.195 10.820 -0.214 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.665 9.292 1.046 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.854 10.467 2.107 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.275 8.786 2.035 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.604 8.530 -1.020 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.846 7.975 -0.151 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.002 9.133 -1.494 1.00 1.07 H new ATOM 801 N ARG A 56 -4.673 9.779 2.020 1.00 0.86 N ATOM 802 CA ARG A 56 -5.928 10.355 2.487 1.00 1.10 C ATOM 803 C ARG A 56 -6.698 9.338 3.322 1.00 1.27 C ATOM 804 O ARG A 56 -7.806 9.611 3.786 1.00 1.87 O ATOM 805 CB ARG A 56 -6.773 10.814 1.295 1.00 1.24 C ATOM 806 CG ARG A 56 -6.093 11.876 0.442 1.00 1.28 C ATOM 807 CD ARG A 56 -6.923 12.230 -0.782 1.00 1.54 C ATOM 808 NE ARG A 56 -8.189 12.870 -0.430 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.278 12.841 -1.198 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.276 12.169 -2.345 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.372 13.492 -0.825 1.00 3.38 N ATOM 0 H ARG A 56 -4.783 9.048 1.317 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.706 11.220 3.112 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.005 9.951 0.670 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.722 11.206 1.662 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.926 12.772 1.040 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.113 11.517 0.126 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.349 12.896 -1.427 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.123 11.325 -1.356 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.242 13.369 0.458 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.437 11.671 -2.643 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.113 12.151 -2.927 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.380 14.016 0.050 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.205 13.469 -1.414 1.00 3.38 H new ATOM 825 N ILE A 57 -6.067 8.175 3.514 1.00 1.08 N ATOM 826 CA ILE A 57 -6.644 7.035 4.221 1.00 1.25 C ATOM 827 C ILE A 57 -8.126 6.850 3.880 1.00 1.56 C ATOM 828 O ILE A 57 -8.519 6.981 2.718 1.00 1.90 O ATOM 829 CB ILE A 57 -6.386 7.177 5.735 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.963 7.707 5.942 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.536 5.835 6.457 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.553 7.826 7.396 1.00 2.03 C ATOM 0 H ILE A 57 -5.121 8.000 3.174 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.152 6.121 3.887 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.121 7.867 6.150 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.263 7.046 5.431 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.879 8.686 5.471 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.347 5.972 7.522 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.548 5.456 6.313 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.820 5.121 6.050 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.534 8.208 7.457 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.228 8.511 7.910 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.602 6.845 7.869 1.00 2.03 H new ATOM 844 N VAL A 58 -8.933 6.527 4.866 1.00 1.83 N ATOM 845 CA VAL A 58 -10.354 6.302 4.642 1.00 2.29 C ATOM 846 C VAL A 58 -11.136 7.595 4.867 1.00 2.61 C ATOM 847 O VAL A 58 -12.342 7.664 4.630 1.00 3.10 O ATOM 848 CB VAL A 58 -10.901 5.168 5.546 1.00 2.90 C ATOM 849 CG1 VAL A 58 -12.321 4.784 5.156 1.00 3.34 C ATOM 850 CG2 VAL A 58 -9.992 3.949 5.485 1.00 3.59 C ATOM 0 H VAL A 58 -8.634 6.413 5.835 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.484 5.987 3.607 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.921 5.542 6.570 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.675 3.986 5.809 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -12.973 5.652 5.257 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -12.334 4.439 4.122 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -10.393 3.164 6.126 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -9.938 3.587 4.458 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -8.994 4.222 5.827 1.00 3.59 H new ATOM 860 N GLU A 59 -10.425 8.626 5.304 1.00 2.90 N ATOM 861 CA GLU A 59 -11.017 9.945 5.492 1.00 3.62 C ATOM 862 C GLU A 59 -11.623 10.421 4.181 1.00 3.99 C ATOM 863 O GLU A 59 -12.817 10.723 4.115 1.00 4.50 O ATOM 864 CB GLU A 59 -9.964 10.948 5.975 1.00 4.22 C ATOM 865 CG GLU A 59 -10.500 12.365 6.119 1.00 5.05 C ATOM 866 CD GLU A 59 -9.426 13.369 6.480 1.00 5.92 C ATOM 867 OE1 GLU A 59 -8.745 13.876 5.562 1.00 6.43 O ATOM 868 OE2 GLU A 59 -9.254 13.651 7.683 1.00 6.32 O ATOM 0 H GLU A 59 -9.433 8.574 5.536 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.797 9.874 6.250 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -9.571 10.617 6.936 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -9.129 10.953 5.274 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -10.972 12.666 5.184 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -11.275 12.378 6.885 1.00 5.05 H new ATOM 875 N ARG A 60 -10.785 10.472 3.147 1.00 4.20 N ATOM 876 CA ARG A 60 -11.224 10.790 1.791 1.00 4.93 C ATOM 877 C ARG A 60 -12.050 12.081 1.766 1.00 5.45 C ATOM 878 O ARG A 60 -13.189 12.111 1.293 1.00 5.73 O ATOM 879 CB ARG A 60 -12.022 9.613 1.221 1.00 5.41 C ATOM 880 CG ARG A 60 -12.392 9.757 -0.244 1.00 5.87 C ATOM 881 CD ARG A 60 -13.223 8.578 -0.713 1.00 6.36 C ATOM 882 NE ARG A 60 -14.389 8.369 0.141 1.00 6.75 N ATOM 883 CZ ARG A 60 -15.214 7.334 0.035 1.00 7.45 C ATOM 884 NH1 ARG A 60 -15.033 6.428 -0.919 1.00 7.84 N ATOM 885 NH2 ARG A 60 -16.228 7.211 0.881 1.00 8.03 N ATOM 0 H ARG A 60 -9.784 10.294 3.226 1.00 4.20 H new ATOM 0 HA ARG A 60 -10.346 10.956 1.166 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -11.440 8.700 1.348 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -12.935 9.493 1.804 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -12.950 10.682 -0.393 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -11.486 9.831 -0.846 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -13.549 8.747 -1.739 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -12.608 7.678 -0.718 1.00 6.36 H new ATOM 0 HE ARG A 60 -14.582 9.062 0.864 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -14.258 6.525 -1.574 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -15.669 5.635 -0.996 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -16.372 7.910 1.610 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -16.864 6.417 0.803 1.00 8.03 H new ATOM 899 N SER A 61 -11.471 13.140 2.300 1.00 5.94 N ATOM 900 CA SER A 61 -12.116 14.438 2.313 1.00 6.75 C ATOM 901 C SER A 61 -11.067 15.519 2.073 1.00 7.47 C ATOM 902 O SER A 61 -10.830 16.350 2.973 1.00 7.86 O ATOM 903 CB SER A 61 -12.837 14.654 3.653 1.00 7.03 C ATOM 904 OG SER A 61 -13.666 15.809 3.625 1.00 7.20 O ATOM 905 OXT SER A 61 -10.439 15.494 0.993 1.00 7.87 O ATOM 0 H SER A 61 -10.548 13.125 2.734 1.00 5.94 H new ATOM 0 HA SER A 61 -12.862 14.490 1.520 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.442 13.778 3.886 1.00 7.03 H new ATOM 0 HB3 SER A 61 -12.101 14.754 4.450 1.00 7.03 H new ATOM 0 HG SER A 61 -13.117 16.602 3.452 1.00 7.20 H new TER 911 SER A 61