USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 406 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 35 LYS NZ :NH3+ 158:sc= -0.0928 (180deg=-0.616) USER MOD Set 1.2: A 39 GLN : amide:sc= -1.1 K(o=-1.2,f=-2.3!) USER MOD Set 2.1: A 6 CYS SG : rot -132:sc= 0.294 USER MOD Set 2.2: A 9 CYS SG : rot 157:sc= 0.594 USER MOD Set 2.3: A 24 HIS : no HE2:sc= 0.176 K(o=1.3,f=-0.36) USER MOD Set 2.4: A 25 CYS SG : rot 57:sc= 0.0965 USER MOD Set 2.5: A 30 HIS : no HD1:sc= 0.113 K(o=1.3,f=0.48) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.986 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0753 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.49 X(o=-1.5,f=-1.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0.313 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 74:sc= 0.775 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= -0.0265 (180deg=-0.713) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.869 K(o=-0.87,f=-5.3!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 165:sc= -1.33 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 176:sc= -6.58! (180deg=-6.6!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.57) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -4.133 10.367 -12.262 1.00 0.00 N ATOM 35 CA LYS A 3 -4.778 9.607 -11.149 1.00 0.00 C ATOM 36 C LYS A 3 -3.745 8.706 -10.451 1.00 0.00 C ATOM 37 O LYS A 3 -2.722 8.379 -11.022 1.00 0.00 O ATOM 38 CB LYS A 3 -5.855 8.756 -11.823 1.00 0.00 C ATOM 39 CG LYS A 3 -6.932 9.666 -12.416 1.00 0.00 C ATOM 40 CD LYS A 3 -8.281 8.943 -12.385 1.00 0.00 C ATOM 41 CE LYS A 3 -8.537 8.275 -13.738 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.014 8.091 -13.802 1.00 0.00 N ATOM 0 HA LYS A 3 -5.193 10.267 -10.387 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.410 8.143 -12.607 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.300 8.074 -11.099 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.992 10.595 -11.849 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.674 9.934 -13.441 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.286 8.195 -11.592 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.079 9.651 -12.161 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.181 8.897 -14.559 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.016 7.320 -13.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.269 7.638 -14.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.323 7.490 -13.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.482 9.017 -13.736 1.00 0.00 H new ATOM 56 N PHE A 4 -4.003 8.297 -9.224 1.00 0.00 N ATOM 57 CA PHE A 4 -3.033 7.414 -8.509 1.00 0.00 C ATOM 58 C PHE A 4 -3.670 6.041 -8.250 1.00 0.00 C ATOM 59 O PHE A 4 -4.878 5.924 -8.183 1.00 0.00 O ATOM 60 CB PHE A 4 -2.741 8.130 -7.189 1.00 0.00 C ATOM 61 CG PHE A 4 -1.694 7.362 -6.418 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.025 6.758 -5.199 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.392 7.253 -6.922 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.055 6.047 -4.484 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.578 6.542 -6.206 1.00 0.00 C ATOM 66 CZ PHE A 4 0.246 5.938 -4.988 1.00 0.00 C ATOM 0 H PHE A 4 -4.841 8.539 -8.695 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.124 7.242 -9.085 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.393 9.145 -7.383 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.654 8.213 -6.599 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.029 6.841 -4.811 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.136 7.717 -7.863 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.310 5.582 -3.543 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.583 6.459 -6.593 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.994 5.388 -4.437 1.00 0.00 H new ATOM 76 N TYR A 5 -2.878 4.997 -8.110 1.00 0.00 N ATOM 77 CA TYR A 5 -3.463 3.643 -7.865 1.00 0.00 C ATOM 78 C TYR A 5 -2.764 2.959 -6.676 1.00 0.00 C ATOM 79 O TYR A 5 -1.561 3.059 -6.519 1.00 0.00 O ATOM 80 CB TYR A 5 -3.208 2.865 -9.162 1.00 0.00 C ATOM 81 CG TYR A 5 -3.751 1.458 -9.035 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.129 1.245 -8.912 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.871 0.367 -9.038 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.628 -0.058 -8.792 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.372 -0.935 -8.918 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.750 -1.147 -8.795 1.00 0.00 C ATOM 87 OH TYR A 5 -5.241 -2.431 -8.676 1.00 0.00 O ATOM 0 H TYR A 5 -1.859 5.029 -8.155 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.523 3.691 -7.616 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.684 3.373 -10.001 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.139 2.834 -9.373 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.807 2.085 -8.910 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.808 0.530 -9.133 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.691 -0.222 -8.697 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.695 -1.776 -8.920 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.497 -3.069 -8.697 1.00 0.00 H new ATOM 97 N CYS A 6 -3.507 2.254 -5.845 1.00 0.00 N ATOM 98 CA CYS A 6 -2.875 1.556 -4.683 1.00 0.00 C ATOM 99 C CYS A 6 -3.109 0.040 -4.796 1.00 0.00 C ATOM 100 O CYS A 6 -4.122 -0.468 -4.353 1.00 0.00 O ATOM 101 CB CYS A 6 -3.569 2.120 -3.438 1.00 0.00 C ATOM 102 SG CYS A 6 -2.631 1.644 -1.965 1.00 0.00 S ATOM 0 H CYS A 6 -4.517 2.136 -5.925 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.797 1.714 -4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.636 3.206 -3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.589 1.741 -3.372 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.444 1.172 -1.067 1.00 0.00 H new ATOM 107 N ASP A 7 -2.187 -0.690 -5.400 1.00 0.00 N ATOM 108 CA ASP A 7 -2.384 -2.183 -5.546 1.00 0.00 C ATOM 109 C ASP A 7 -2.688 -2.837 -4.185 1.00 0.00 C ATOM 110 O ASP A 7 -3.481 -3.758 -4.108 1.00 0.00 O ATOM 111 CB ASP A 7 -1.076 -2.751 -6.128 1.00 0.00 C ATOM 112 CG ASP A 7 0.095 -2.407 -5.204 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.645 -1.328 -5.351 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.424 -3.229 -4.364 1.00 0.00 O ATOM 0 H ASP A 7 -1.319 -0.325 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.232 -2.393 -6.199 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.157 -3.832 -6.241 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.900 -2.339 -7.122 1.00 0.00 H new ATOM 119 N TYR A 8 -2.080 -2.372 -3.110 1.00 0.00 N ATOM 120 CA TYR A 8 -2.376 -2.994 -1.767 1.00 0.00 C ATOM 121 C TYR A 8 -3.864 -2.804 -1.416 1.00 0.00 C ATOM 122 O TYR A 8 -4.460 -3.649 -0.775 1.00 0.00 O ATOM 123 CB TYR A 8 -1.488 -2.284 -0.727 1.00 0.00 C ATOM 124 CG TYR A 8 -0.027 -2.436 -1.097 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.489 -3.689 -1.462 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.813 -1.316 -1.077 1.00 0.00 C ATOM 127 CE1 TYR A 8 1.839 -3.818 -1.808 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.164 -1.445 -1.421 1.00 0.00 C ATOM 129 CZ TYR A 8 2.677 -2.696 -1.788 1.00 0.00 C ATOM 130 OH TYR A 8 4.008 -2.824 -2.133 1.00 0.00 O ATOM 0 H TYR A 8 -1.406 -1.606 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.168 -4.064 -1.781 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.750 -1.227 -0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.666 -2.705 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.156 -4.555 -1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.418 -0.351 -0.796 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.234 -4.783 -2.090 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.811 -0.580 -1.403 1.00 0.00 H new ATOM 0 HH TYR A 8 4.448 -1.951 -2.068 1.00 0.00 H new ATOM 140 N CYS A 9 -4.477 -1.711 -1.837 1.00 0.00 N ATOM 141 CA CYS A 9 -5.932 -1.500 -1.521 1.00 0.00 C ATOM 142 C CYS A 9 -6.848 -1.984 -2.668 1.00 0.00 C ATOM 143 O CYS A 9 -8.057 -1.899 -2.558 1.00 0.00 O ATOM 144 CB CYS A 9 -6.098 0.013 -1.328 1.00 0.00 C ATOM 145 SG CYS A 9 -5.459 0.490 0.293 1.00 0.00 S ATOM 0 H CYS A 9 -4.037 -0.967 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.217 -2.070 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.566 0.551 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.150 0.287 -1.411 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.143 1.751 0.281 1.00 0.00 H new ATOM 150 N ASP A 10 -6.309 -2.486 -3.774 1.00 0.00 N ATOM 151 CA ASP A 10 -7.185 -2.953 -4.900 1.00 0.00 C ATOM 152 C ASP A 10 -8.157 -1.835 -5.325 1.00 0.00 C ATOM 153 O ASP A 10 -9.302 -2.093 -5.643 1.00 0.00 O ATOM 154 CB ASP A 10 -7.954 -4.164 -4.349 1.00 0.00 C ATOM 155 CG ASP A 10 -7.650 -5.404 -5.194 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.529 -5.514 -5.665 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.541 -6.222 -5.355 1.00 0.00 O ATOM 0 H ASP A 10 -5.307 -2.588 -3.936 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.604 -3.217 -5.784 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.673 -4.343 -3.311 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.025 -3.961 -4.358 1.00 0.00 H new ATOM 162 N THR A 11 -7.709 -0.595 -5.335 1.00 0.00 N ATOM 163 CA THR A 11 -8.608 0.528 -5.741 1.00 0.00 C ATOM 164 C THR A 11 -7.813 1.579 -6.528 1.00 0.00 C ATOM 165 O THR A 11 -6.601 1.504 -6.611 1.00 0.00 O ATOM 166 CB THR A 11 -9.146 1.116 -4.429 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.009 2.205 -4.722 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.986 1.606 -3.558 1.00 0.00 C ATOM 0 H THR A 11 -6.761 -0.319 -5.079 1.00 0.00 H new ATOM 0 HA THR A 11 -9.419 0.194 -6.388 1.00 0.00 H new ATOM 0 HB THR A 11 -9.695 0.344 -3.889 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.356 2.582 -3.886 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.378 2.021 -2.630 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.324 0.771 -3.331 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.429 2.375 -4.093 1.00 0.00 H new ATOM 176 N TYR A 12 -8.477 2.553 -7.109 1.00 0.00 N ATOM 177 CA TYR A 12 -7.743 3.591 -7.889 1.00 0.00 C ATOM 178 C TYR A 12 -8.185 4.996 -7.440 1.00 0.00 C ATOM 179 O TYR A 12 -9.365 5.273 -7.345 1.00 0.00 O ATOM 180 CB TYR A 12 -8.136 3.322 -9.338 1.00 0.00 C ATOM 181 CG TYR A 12 -7.035 3.776 -10.270 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.539 5.080 -10.193 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.512 2.884 -11.213 1.00 0.00 C ATOM 184 CE1 TYR A 12 -5.521 5.495 -11.059 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.494 3.298 -12.080 1.00 0.00 C ATOM 186 CZ TYR A 12 -4.999 4.604 -12.004 1.00 0.00 C ATOM 187 OH TYR A 12 -3.995 5.013 -12.858 1.00 0.00 O ATOM 0 H TYR A 12 -9.490 2.670 -7.075 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.663 3.549 -7.748 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.327 2.258 -9.479 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.062 3.846 -9.575 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.942 5.768 -9.465 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.894 1.876 -11.272 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.138 6.503 -10.998 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.091 2.609 -12.808 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.747 4.272 -13.450 1.00 0.00 H new ATOM 197 N LEU A 13 -7.250 5.887 -7.162 1.00 0.00 N ATOM 198 CA LEU A 13 -7.644 7.272 -6.717 1.00 0.00 C ATOM 199 C LEU A 13 -7.841 8.185 -7.939 1.00 0.00 C ATOM 200 O LEU A 13 -7.378 7.883 -9.022 1.00 0.00 O ATOM 201 CB LEU A 13 -6.488 7.790 -5.843 1.00 0.00 C ATOM 202 CG LEU A 13 -6.445 7.007 -4.528 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.546 5.778 -4.691 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.883 7.905 -3.420 1.00 0.00 C ATOM 0 H LEU A 13 -6.246 5.718 -7.223 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.583 7.260 -6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.542 7.682 -6.373 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.620 8.853 -5.641 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.453 6.686 -4.264 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.517 5.222 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.943 5.139 -5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.538 6.097 -4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.851 7.350 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.876 8.225 -3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.522 8.780 -3.302 1.00 0.00 H new ATOM 216 N THR A 14 -8.529 9.300 -7.781 1.00 0.00 N ATOM 217 CA THR A 14 -8.744 10.215 -8.956 1.00 0.00 C ATOM 218 C THR A 14 -7.719 11.368 -8.973 1.00 0.00 C ATOM 219 O THR A 14 -7.365 11.854 -10.031 1.00 0.00 O ATOM 220 CB THR A 14 -10.188 10.749 -8.833 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.505 11.500 -9.996 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.343 11.644 -7.595 1.00 0.00 C ATOM 0 H THR A 14 -8.945 9.611 -6.903 1.00 0.00 H new ATOM 0 HA THR A 14 -8.603 9.679 -9.895 1.00 0.00 H new ATOM 0 HB THR A 14 -10.865 9.901 -8.731 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.421 11.841 -9.926 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.369 12.006 -7.534 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.106 11.070 -6.699 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.663 12.493 -7.672 1.00 0.00 H new ATOM 230 N HIS A 15 -7.235 11.811 -7.828 1.00 0.00 N ATOM 231 CA HIS A 15 -6.235 12.926 -7.827 1.00 0.00 C ATOM 232 C HIS A 15 -4.841 12.380 -7.486 1.00 0.00 C ATOM 233 O HIS A 15 -4.678 11.655 -6.523 1.00 0.00 O ATOM 234 CB HIS A 15 -6.705 13.905 -6.747 1.00 0.00 C ATOM 235 CG HIS A 15 -8.070 14.431 -7.098 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.398 14.850 -8.378 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.203 14.612 -6.344 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.679 15.258 -8.356 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.218 15.135 -7.140 1.00 0.00 N ATOM 0 H HIS A 15 -7.488 11.451 -6.908 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.165 13.410 -8.801 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.735 13.406 -5.778 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.998 14.730 -6.658 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.293 14.383 -5.292 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.208 15.639 -9.217 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.168 15.373 -6.856 1.00 0.00 H new ATOM 247 N ASP A 16 -3.832 12.719 -8.263 1.00 0.00 N ATOM 248 CA ASP A 16 -2.458 12.213 -7.966 1.00 0.00 C ATOM 249 C ASP A 16 -1.540 13.382 -7.578 1.00 0.00 C ATOM 250 O ASP A 16 -0.733 13.831 -8.368 1.00 0.00 O ATOM 251 CB ASP A 16 -1.981 11.556 -9.263 1.00 0.00 C ATOM 252 CG ASP A 16 -0.596 10.943 -9.047 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.351 11.453 -9.624 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.508 9.975 -8.311 1.00 0.00 O ATOM 0 H ASP A 16 -3.905 13.321 -9.083 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.447 11.510 -7.133 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.687 10.785 -9.573 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.942 12.294 -10.064 1.00 0.00 H new ATOM 259 N SER A 17 -1.660 13.881 -6.365 1.00 0.00 N ATOM 260 CA SER A 17 -0.800 15.019 -5.928 1.00 0.00 C ATOM 261 C SER A 17 0.043 14.602 -4.710 1.00 0.00 C ATOM 262 O SER A 17 -0.047 13.475 -4.266 1.00 0.00 O ATOM 263 CB SER A 17 -1.791 16.130 -5.564 1.00 0.00 C ATOM 264 OG SER A 17 -1.977 16.164 -4.153 1.00 0.00 O ATOM 0 H SER A 17 -2.319 13.544 -5.663 1.00 0.00 H new ATOM 0 HA SER A 17 -0.096 15.341 -6.695 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.418 17.092 -5.915 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.745 15.957 -6.062 1.00 0.00 H new ATOM 0 HG SER A 17 -2.610 16.876 -3.924 1.00 0.00 H new ATOM 270 N PRO A 18 0.841 15.517 -4.202 1.00 0.00 N ATOM 271 CA PRO A 18 1.691 15.198 -3.026 1.00 0.00 C ATOM 272 C PRO A 18 0.854 15.094 -1.735 1.00 0.00 C ATOM 273 O PRO A 18 1.238 14.399 -0.811 1.00 0.00 O ATOM 274 CB PRO A 18 2.667 16.369 -2.955 1.00 0.00 C ATOM 275 CG PRO A 18 1.971 17.503 -3.635 1.00 0.00 C ATOM 276 CD PRO A 18 1.032 16.908 -4.653 1.00 0.00 C ATOM 0 HA PRO A 18 2.192 14.235 -3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.908 16.618 -1.922 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.607 16.129 -3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.422 18.106 -2.912 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.692 18.163 -4.117 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.086 17.449 -4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.456 16.946 -5.656 1.00 0.00 H new ATOM 284 N SER A 19 -0.281 15.766 -1.649 1.00 0.00 N ATOM 285 CA SER A 19 -1.109 15.670 -0.397 1.00 0.00 C ATOM 286 C SER A 19 -2.145 14.542 -0.531 1.00 0.00 C ATOM 287 O SER A 19 -2.353 13.781 0.395 1.00 0.00 O ATOM 288 CB SER A 19 -1.811 17.025 -0.241 1.00 0.00 C ATOM 289 OG SER A 19 -2.236 17.183 1.107 1.00 0.00 O ATOM 0 H SER A 19 -0.662 16.366 -2.380 1.00 0.00 H new ATOM 0 HA SER A 19 -0.492 15.443 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.133 17.832 -0.517 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.667 17.083 -0.913 1.00 0.00 H new ATOM 0 HG SER A 19 -2.683 18.049 1.210 1.00 0.00 H new ATOM 295 N VAL A 20 -2.796 14.420 -1.672 1.00 0.00 N ATOM 296 CA VAL A 20 -3.819 13.320 -1.837 1.00 0.00 C ATOM 297 C VAL A 20 -3.160 11.949 -1.593 1.00 0.00 C ATOM 298 O VAL A 20 -3.635 11.169 -0.789 1.00 0.00 O ATOM 299 CB VAL A 20 -4.343 13.422 -3.285 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.297 12.257 -3.597 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.083 14.753 -3.462 1.00 0.00 C ATOM 0 H VAL A 20 -2.668 15.023 -2.485 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.635 13.422 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.498 13.373 -3.971 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.656 12.346 -4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.768 11.312 -3.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.144 12.287 -2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.455 14.829 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.921 14.799 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.400 15.578 -3.262 1.00 0.00 H new ATOM 311 N ARG A 21 -2.070 11.644 -2.276 1.00 0.00 N ATOM 312 CA ARG A 21 -1.401 10.307 -2.057 1.00 0.00 C ATOM 313 C ARG A 21 -1.058 10.134 -0.570 1.00 0.00 C ATOM 314 O ARG A 21 -1.410 9.138 0.036 1.00 0.00 O ATOM 315 CB ARG A 21 -0.116 10.306 -2.899 1.00 0.00 C ATOM 316 CG ARG A 21 -0.460 9.995 -4.357 1.00 0.00 C ATOM 317 CD ARG A 21 0.707 10.408 -5.258 1.00 0.00 C ATOM 318 NE ARG A 21 1.851 9.561 -4.819 1.00 0.00 N ATOM 319 CZ ARG A 21 2.970 10.119 -4.444 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.922 10.321 -5.313 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.136 10.474 -3.199 1.00 0.00 N ATOM 0 H ARG A 21 -1.621 12.250 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.057 9.487 -2.349 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.377 11.276 -2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.583 9.564 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.664 8.931 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.365 10.528 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.473 10.241 -6.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.935 11.468 -5.147 1.00 0.00 H new ATOM 0 HE ARG A 21 1.760 8.545 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.792 10.043 -6.286 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.796 10.757 -5.020 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.392 10.315 -2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.010 10.910 -2.905 1.00 0.00 H new ATOM 335 N LYS A 22 -0.394 11.103 0.035 1.00 0.00 N ATOM 336 CA LYS A 22 -0.068 10.972 1.501 1.00 0.00 C ATOM 337 C LYS A 22 -1.381 10.895 2.293 1.00 0.00 C ATOM 338 O LYS A 22 -1.508 10.102 3.207 1.00 0.00 O ATOM 339 CB LYS A 22 0.729 12.222 1.904 1.00 0.00 C ATOM 340 CG LYS A 22 1.753 11.850 2.978 1.00 0.00 C ATOM 341 CD LYS A 22 2.321 13.124 3.606 1.00 0.00 C ATOM 342 CE LYS A 22 3.751 12.863 4.085 1.00 0.00 C ATOM 343 NZ LYS A 22 4.502 14.104 3.745 1.00 0.00 N ATOM 0 H LYS A 22 -0.070 11.961 -0.412 1.00 0.00 H new ATOM 0 HA LYS A 22 0.515 10.074 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.235 12.640 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.054 12.991 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.284 11.232 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.557 11.259 2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.312 13.936 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.698 13.439 4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.779 12.666 5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.181 11.993 3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.493 14.003 4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.464 14.263 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.074 14.914 4.237 1.00 0.00 H new ATOM 357 N THR A 23 -2.378 11.691 1.930 1.00 0.00 N ATOM 358 CA THR A 23 -3.699 11.616 2.662 1.00 0.00 C ATOM 359 C THR A 23 -4.194 10.160 2.628 1.00 0.00 C ATOM 360 O THR A 23 -4.636 9.626 3.629 1.00 0.00 O ATOM 361 CB THR A 23 -4.673 12.538 1.905 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.176 13.868 1.930 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.054 12.500 2.564 1.00 0.00 C ATOM 0 H THR A 23 -2.335 12.375 1.174 1.00 0.00 H new ATOM 0 HA THR A 23 -3.615 11.927 3.703 1.00 0.00 H new ATOM 0 HB THR A 23 -4.761 12.195 0.874 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.420 13.946 1.312 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.735 13.155 2.021 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.439 11.480 2.544 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.973 12.837 3.597 1.00 0.00 H new ATOM 371 N HIS A 24 -4.082 9.501 1.488 1.00 0.00 N ATOM 372 CA HIS A 24 -4.508 8.062 1.417 1.00 0.00 C ATOM 373 C HIS A 24 -3.624 7.230 2.367 1.00 0.00 C ATOM 374 O HIS A 24 -4.095 6.311 3.010 1.00 0.00 O ATOM 375 CB HIS A 24 -4.294 7.610 -0.044 1.00 0.00 C ATOM 376 CG HIS A 24 -4.655 6.154 -0.180 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.949 5.723 -0.423 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.898 5.016 -0.064 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.930 4.375 -0.437 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.701 3.894 -0.221 1.00 0.00 N ATOM 0 H HIS A 24 -3.720 9.893 0.619 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.549 7.931 1.712 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.907 8.211 -0.715 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.255 7.766 -0.335 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.766 6.317 -0.565 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.834 4.996 0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.801 3.759 -0.603 1.00 0.00 H new ATOM 388 N CYS A 25 -2.344 7.546 2.460 1.00 0.00 N ATOM 389 CA CYS A 25 -1.443 6.767 3.367 1.00 0.00 C ATOM 390 C CYS A 25 -1.283 7.497 4.712 1.00 0.00 C ATOM 391 O CYS A 25 -0.177 7.719 5.171 1.00 0.00 O ATOM 392 CB CYS A 25 -0.099 6.702 2.636 1.00 0.00 C ATOM 393 SG CYS A 25 0.866 5.304 3.263 1.00 0.00 S ATOM 0 H CYS A 25 -1.894 8.305 1.948 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.839 5.775 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.262 6.593 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.451 7.631 2.782 1.00 0.00 H new ATOM 0 HG CYS A 25 0.182 4.207 3.123 1.00 0.00 H new ATOM 399 N SER A 26 -2.373 7.873 5.350 1.00 0.00 N ATOM 400 CA SER A 26 -2.261 8.585 6.660 1.00 0.00 C ATOM 401 C SER A 26 -2.865 7.730 7.787 1.00 0.00 C ATOM 402 O SER A 26 -3.497 8.252 8.686 1.00 0.00 O ATOM 403 CB SER A 26 -3.058 9.876 6.480 1.00 0.00 C ATOM 404 OG SER A 26 -2.405 10.931 7.173 1.00 0.00 O ATOM 0 H SER A 26 -3.325 7.717 5.019 1.00 0.00 H new ATOM 0 HA SER A 26 -1.224 8.781 6.934 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.144 10.119 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.071 9.748 6.861 1.00 0.00 H new ATOM 0 HG SER A 26 -2.913 11.761 7.058 1.00 0.00 H new ATOM 410 N GLY A 27 -2.680 6.424 7.750 1.00 0.00 N ATOM 411 CA GLY A 27 -3.250 5.561 8.824 1.00 0.00 C ATOM 412 C GLY A 27 -2.317 4.371 9.084 1.00 0.00 C ATOM 413 O GLY A 27 -1.956 3.657 8.167 1.00 0.00 O ATOM 0 H GLY A 27 -2.161 5.929 7.024 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.379 6.140 9.738 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.237 5.204 8.531 1.00 0.00 H new ATOM 417 N ARG A 28 -1.932 4.138 10.324 1.00 0.00 N ATOM 418 CA ARG A 28 -1.028 2.965 10.616 1.00 0.00 C ATOM 419 C ARG A 28 -1.644 1.658 10.069 1.00 0.00 C ATOM 420 O ARG A 28 -0.928 0.734 9.728 1.00 0.00 O ATOM 421 CB ARG A 28 -0.895 2.889 12.147 1.00 0.00 C ATOM 422 CG ARG A 28 0.041 1.740 12.530 1.00 0.00 C ATOM 423 CD ARG A 28 1.483 2.116 12.177 1.00 0.00 C ATOM 424 NE ARG A 28 2.329 1.254 13.047 1.00 0.00 N ATOM 425 CZ ARG A 28 3.151 1.798 13.903 1.00 0.00 C ATOM 426 NH1 ARG A 28 3.922 2.782 13.531 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.202 1.356 15.130 1.00 0.00 N ATOM 0 H ARG A 28 -2.198 4.697 11.134 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.056 3.091 10.139 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.507 3.831 12.535 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.875 2.738 12.599 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.041 1.531 13.597 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.248 0.830 12.003 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.691 1.937 11.122 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.673 3.173 12.364 1.00 0.00 H new ATOM 0 HE ARG A 28 2.267 0.239 12.974 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.883 3.126 12.572 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.564 3.207 14.199 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.600 0.586 15.420 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.844 1.781 15.799 1.00 0.00 H new ATOM 441 N LYS A 29 -2.962 1.566 9.978 1.00 0.00 N ATOM 442 CA LYS A 29 -3.586 0.303 9.443 1.00 0.00 C ATOM 443 C LYS A 29 -3.131 0.043 7.997 1.00 0.00 C ATOM 444 O LYS A 29 -3.000 -1.096 7.591 1.00 0.00 O ATOM 445 CB LYS A 29 -5.110 0.506 9.486 1.00 0.00 C ATOM 446 CG LYS A 29 -5.801 -0.848 9.658 1.00 0.00 C ATOM 447 CD LYS A 29 -7.314 -0.672 9.519 1.00 0.00 C ATOM 448 CE LYS A 29 -7.977 -2.043 9.375 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.694 -2.743 10.658 1.00 0.00 N ATOM 0 H LYS A 29 -3.619 2.298 10.247 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.284 -0.557 10.041 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.376 1.169 10.309 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.450 0.985 8.568 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.436 -1.552 8.910 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.562 -1.269 10.635 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.712 -0.154 10.391 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.540 -0.054 8.650 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.049 -1.947 9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.568 -2.592 8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.371 -3.522 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.727 -3.125 10.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.786 -2.072 11.447 1.00 0.00 H new ATOM 463 N HIS A 30 -2.897 1.081 7.204 1.00 0.00 N ATOM 464 CA HIS A 30 -2.458 0.852 5.773 1.00 0.00 C ATOM 465 C HIS A 30 -1.273 -0.131 5.713 1.00 0.00 C ATOM 466 O HIS A 30 -1.234 -0.998 4.859 1.00 0.00 O ATOM 467 CB HIS A 30 -2.029 2.218 5.216 1.00 0.00 C ATOM 468 CG HIS A 30 -2.080 2.176 3.713 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.936 2.106 2.933 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.133 2.183 2.835 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.326 2.071 1.646 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.658 2.115 1.530 1.00 0.00 N ATOM 0 H HIS A 30 -2.989 2.059 7.480 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.272 0.420 5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.687 3.001 5.593 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.021 2.461 5.551 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.175 2.234 3.115 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.647 2.014 0.808 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.207 2.102 0.670 1.00 0.00 H new ATOM 480 N LYS A 31 -0.315 -0.015 6.614 1.00 0.00 N ATOM 481 CA LYS A 31 0.847 -0.975 6.583 1.00 0.00 C ATOM 482 C LYS A 31 0.330 -2.401 6.804 1.00 0.00 C ATOM 483 O LYS A 31 0.543 -3.273 5.982 1.00 0.00 O ATOM 484 CB LYS A 31 1.799 -0.567 7.719 1.00 0.00 C ATOM 485 CG LYS A 31 3.197 -1.122 7.439 1.00 0.00 C ATOM 486 CD LYS A 31 3.349 -2.490 8.108 1.00 0.00 C ATOM 487 CE LYS A 31 4.303 -3.358 7.285 1.00 0.00 C ATOM 488 NZ LYS A 31 4.444 -4.619 8.065 1.00 0.00 N ATOM 0 H LYS A 31 -0.286 0.687 7.354 1.00 0.00 H new ATOM 0 HA LYS A 31 1.365 -0.945 5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.838 0.519 7.803 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.429 -0.947 8.671 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.355 -1.212 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.954 -0.435 7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.732 -2.370 9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.377 -2.976 8.190 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.902 -3.552 6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.267 -2.867 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.085 -5.267 7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.834 -4.404 9.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.512 -5.067 8.171 1.00 0.00 H new ATOM 502 N GLU A 32 -0.374 -2.647 7.895 1.00 0.00 N ATOM 503 CA GLU A 32 -0.924 -4.032 8.127 1.00 0.00 C ATOM 504 C GLU A 32 -1.849 -4.411 6.956 1.00 0.00 C ATOM 505 O GLU A 32 -1.859 -5.544 6.511 1.00 0.00 O ATOM 506 CB GLU A 32 -1.720 -3.984 9.440 1.00 0.00 C ATOM 507 CG GLU A 32 -0.759 -4.109 10.625 1.00 0.00 C ATOM 508 CD GLU A 32 -0.474 -5.587 10.897 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.423 -6.349 10.973 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.690 -5.932 11.024 1.00 0.00 O ATOM 0 H GLU A 32 -0.588 -1.963 8.621 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.128 -4.774 8.190 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.276 -3.049 9.506 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.451 -4.792 9.464 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.171 -3.582 10.410 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.193 -3.643 11.509 1.00 0.00 H new ATOM 517 N ASN A 33 -2.621 -3.467 6.441 1.00 0.00 N ATOM 518 CA ASN A 33 -3.532 -3.789 5.282 1.00 0.00 C ATOM 519 C ASN A 33 -2.714 -4.363 4.112 1.00 0.00 C ATOM 520 O ASN A 33 -3.147 -5.286 3.449 1.00 0.00 O ATOM 521 CB ASN A 33 -4.195 -2.464 4.863 1.00 0.00 C ATOM 522 CG ASN A 33 -5.369 -2.158 5.802 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.393 -2.619 6.925 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.352 -1.394 5.391 1.00 0.00 N ATOM 0 H ASN A 33 -2.659 -2.502 6.769 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.279 -4.532 5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.467 -1.654 4.899 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.547 -2.531 3.834 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.133 -1.189 6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.336 -1.005 4.448 1.00 0.00 H new ATOM 531 N VAL A 34 -1.530 -3.833 3.856 1.00 0.00 N ATOM 532 CA VAL A 34 -0.702 -4.384 2.722 1.00 0.00 C ATOM 533 C VAL A 34 -0.344 -5.851 3.012 1.00 0.00 C ATOM 534 O VAL A 34 -0.364 -6.678 2.119 1.00 0.00 O ATOM 535 CB VAL A 34 0.564 -3.510 2.632 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.500 -4.043 1.534 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.153 -2.066 2.308 1.00 0.00 C ATOM 0 H VAL A 34 -1.109 -3.060 4.371 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.244 -4.361 1.776 1.00 0.00 H new ATOM 0 HB VAL A 34 1.093 -3.539 3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.391 -3.417 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.790 -5.067 1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.984 -4.023 0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.043 -1.440 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.377 -2.044 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.499 -1.688 3.095 1.00 0.00 H new ATOM 547 N LYS A 35 -0.033 -6.192 4.250 1.00 0.00 N ATOM 548 CA LYS A 35 0.303 -7.630 4.564 1.00 0.00 C ATOM 549 C LYS A 35 -0.896 -8.519 4.205 1.00 0.00 C ATOM 550 O LYS A 35 -0.734 -9.574 3.621 1.00 0.00 O ATOM 551 CB LYS A 35 0.590 -7.705 6.071 1.00 0.00 C ATOM 552 CG LYS A 35 2.076 -7.435 6.321 1.00 0.00 C ATOM 553 CD LYS A 35 2.858 -8.749 6.235 1.00 0.00 C ATOM 554 CE LYS A 35 3.035 -9.336 7.638 1.00 0.00 C ATOM 555 NZ LYS A 35 1.997 -10.399 7.744 1.00 0.00 N ATOM 0 H LYS A 35 0.003 -5.551 5.043 1.00 0.00 H new ATOM 0 HA LYS A 35 1.166 -7.973 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.018 -6.975 6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.318 -8.688 6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.456 -6.725 5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.214 -6.982 7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.329 -9.458 5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.832 -8.575 5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.036 -9.747 7.771 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.899 -8.574 8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.271 -11.080 8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.084 -9.969 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.910 -10.892 6.832 1.00 0.00 H new ATOM 569 N ASP A 36 -2.100 -8.091 4.528 1.00 0.00 N ATOM 570 CA ASP A 36 -3.304 -8.924 4.171 1.00 0.00 C ATOM 571 C ASP A 36 -3.370 -9.131 2.646 1.00 0.00 C ATOM 572 O ASP A 36 -3.842 -10.154 2.184 1.00 0.00 O ATOM 573 CB ASP A 36 -4.541 -8.147 4.651 1.00 0.00 C ATOM 574 CG ASP A 36 -5.795 -8.988 4.415 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.269 -9.008 3.291 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.261 -9.600 5.364 1.00 0.00 O ATOM 0 H ASP A 36 -2.300 -7.217 5.015 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.253 -9.907 4.640 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.445 -7.908 5.710 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.619 -7.200 4.116 1.00 0.00 H new ATOM 581 N TYR A 37 -2.903 -8.178 1.853 1.00 0.00 N ATOM 582 CA TYR A 37 -2.959 -8.367 0.359 1.00 0.00 C ATOM 583 C TYR A 37 -1.966 -9.456 -0.077 1.00 0.00 C ATOM 584 O TYR A 37 -2.333 -10.384 -0.772 1.00 0.00 O ATOM 585 CB TYR A 37 -2.579 -7.019 -0.274 1.00 0.00 C ATOM 586 CG TYR A 37 -2.756 -7.098 -1.772 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.790 -7.736 -2.558 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.888 -6.535 -2.373 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.954 -7.810 -3.946 1.00 0.00 C ATOM 590 CE2 TYR A 37 -4.053 -6.609 -3.761 1.00 0.00 C ATOM 591 CZ TYR A 37 -3.086 -7.247 -4.548 1.00 0.00 C ATOM 592 OH TYR A 37 -3.247 -7.320 -5.916 1.00 0.00 O ATOM 0 H TYR A 37 -2.495 -7.298 2.170 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.954 -8.681 0.043 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.203 -6.224 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.546 -6.770 -0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.918 -8.171 -2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.634 -6.044 -1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.208 -8.301 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.926 -6.174 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 37 -4.086 -6.881 -6.171 1.00 0.00 H new ATOM 602 N TYR A 38 -0.710 -9.360 0.326 1.00 0.00 N ATOM 603 CA TYR A 38 0.280 -10.413 -0.082 1.00 0.00 C ATOM 604 C TYR A 38 0.512 -11.436 1.052 1.00 0.00 C ATOM 605 O TYR A 38 1.594 -11.968 1.192 1.00 0.00 O ATOM 606 CB TYR A 38 1.581 -9.670 -0.473 1.00 0.00 C ATOM 607 CG TYR A 38 2.280 -9.056 0.729 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.225 -9.799 1.451 1.00 0.00 C ATOM 609 CD2 TYR A 38 1.999 -7.736 1.106 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.879 -9.224 2.548 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.652 -7.164 2.202 1.00 0.00 C ATOM 612 CZ TYR A 38 3.591 -7.908 2.924 1.00 0.00 C ATOM 613 OH TYR A 38 4.238 -7.343 4.004 1.00 0.00 O ATOM 0 H TYR A 38 -0.337 -8.611 0.909 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.091 -10.994 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.259 -10.365 -0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.346 -8.886 -1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.449 -10.815 1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.276 -7.159 0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.606 -9.797 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.431 -6.147 2.491 1.00 0.00 H new ATOM 0 HH TYR A 38 4.112 -6.371 3.989 1.00 0.00 H new ATOM 623 N GLN A 39 -0.501 -11.744 1.844 1.00 0.00 N ATOM 624 CA GLN A 39 -0.301 -12.760 2.940 1.00 0.00 C ATOM 625 C GLN A 39 -0.504 -14.177 2.382 1.00 0.00 C ATOM 626 O GLN A 39 0.227 -15.088 2.721 1.00 0.00 O ATOM 627 CB GLN A 39 -1.343 -12.456 4.034 1.00 0.00 C ATOM 628 CG GLN A 39 -0.656 -11.793 5.231 1.00 0.00 C ATOM 629 CD GLN A 39 -0.276 -12.864 6.261 1.00 0.00 C ATOM 630 OE1 GLN A 39 0.880 -12.999 6.609 1.00 0.00 O ATOM 631 NE2 GLN A 39 -1.203 -13.639 6.771 1.00 0.00 N ATOM 0 H GLN A 39 -1.438 -11.345 1.781 1.00 0.00 H new ATOM 0 HA GLN A 39 0.708 -12.705 3.348 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.119 -11.800 3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.834 -13.377 4.348 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.235 -11.258 4.902 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.321 -11.058 5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.175 -13.530 6.482 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.952 -14.351 7.457 1.00 0.00 H new ATOM 640 N LYS A 40 -1.476 -14.368 1.517 1.00 0.00 N ATOM 641 CA LYS A 40 -1.698 -15.734 0.928 1.00 0.00 C ATOM 642 C LYS A 40 -0.881 -15.898 -0.373 1.00 0.00 C ATOM 643 O LYS A 40 -0.483 -16.994 -0.716 1.00 0.00 O ATOM 644 CB LYS A 40 -3.202 -15.835 0.633 1.00 0.00 C ATOM 645 CG LYS A 40 -3.536 -17.251 0.156 1.00 0.00 C ATOM 646 CD LYS A 40 -4.930 -17.641 0.650 1.00 0.00 C ATOM 647 CE LYS A 40 -5.366 -18.945 -0.022 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.854 -18.904 -0.012 1.00 0.00 N ATOM 0 H LYS A 40 -2.120 -13.646 1.195 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.375 -16.518 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.776 -15.597 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.484 -15.108 -0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.498 -17.298 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.795 -17.957 0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.922 -17.763 1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.642 -16.848 0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.980 -19.013 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.991 -19.813 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.228 -19.766 -0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.193 -18.846 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.182 -18.071 -0.541 1.00 0.00 H new ATOM 662 N TRP A 41 -0.633 -14.820 -1.104 1.00 0.00 N ATOM 663 CA TRP A 41 0.160 -14.927 -2.390 1.00 0.00 C ATOM 664 C TRP A 41 1.432 -15.781 -2.209 1.00 0.00 C ATOM 665 O TRP A 41 1.848 -16.470 -3.123 1.00 0.00 O ATOM 666 CB TRP A 41 0.557 -13.488 -2.760 1.00 0.00 C ATOM 667 CG TRP A 41 0.998 -13.420 -4.193 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.416 -14.073 -5.227 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.099 -12.655 -4.763 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.093 -13.760 -6.392 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.138 -12.889 -6.157 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.060 -11.791 -4.209 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.096 -12.286 -6.974 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.026 -11.183 -5.026 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.044 -11.429 -6.406 1.00 0.00 C ATOM 0 H TRP A 41 -0.943 -13.878 -0.867 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.436 -15.410 -3.164 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -0.288 -12.818 -2.601 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.361 -13.147 -2.108 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.437 -14.731 -5.154 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.850 -14.128 -7.312 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.055 -11.594 -3.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.105 -12.480 -8.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.760 -10.522 -4.589 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.789 -10.957 -7.030 1.00 0.00 H new ATOM 686 N MET A 42 2.059 -15.740 -1.050 1.00 0.00 N ATOM 687 CA MET A 42 3.303 -16.551 -0.845 1.00 0.00 C ATOM 688 C MET A 42 3.480 -16.934 0.635 1.00 0.00 C ATOM 689 O MET A 42 3.621 -18.097 0.960 1.00 0.00 O ATOM 690 CB MET A 42 4.445 -15.639 -1.302 1.00 0.00 C ATOM 691 CG MET A 42 4.908 -16.055 -2.702 1.00 0.00 C ATOM 692 SD MET A 42 5.386 -14.588 -3.649 1.00 0.00 S ATOM 693 CE MET A 42 4.254 -14.838 -5.039 1.00 0.00 C ATOM 0 H MET A 42 1.764 -15.185 -0.247 1.00 0.00 H new ATOM 0 HA MET A 42 3.270 -17.488 -1.401 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.113 -14.601 -1.312 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.276 -15.701 -0.600 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.751 -16.742 -2.627 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.108 -16.587 -3.217 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.330 -13.995 -5.726 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.518 -15.757 -5.562 1.00 0.00 H new ATOM 0 HE3 MET A 42 3.232 -14.912 -4.667 1.00 0.00 H new ATOM 703 N GLU A 43 3.490 -15.970 1.540 1.00 0.00 N ATOM 704 CA GLU A 43 3.675 -16.291 2.995 1.00 0.00 C ATOM 705 C GLU A 43 5.017 -17.011 3.209 1.00 0.00 C ATOM 706 O GLU A 43 5.107 -17.941 3.989 1.00 0.00 O ATOM 707 CB GLU A 43 2.506 -17.205 3.384 1.00 0.00 C ATOM 708 CG GLU A 43 2.343 -17.207 4.905 1.00 0.00 C ATOM 709 CD GLU A 43 1.461 -16.030 5.326 1.00 0.00 C ATOM 710 OE1 GLU A 43 0.257 -16.211 5.392 1.00 0.00 O ATOM 711 OE2 GLU A 43 2.006 -14.968 5.577 1.00 0.00 O ATOM 0 H GLU A 43 3.378 -14.978 1.329 1.00 0.00 H new ATOM 0 HA GLU A 43 3.688 -15.389 3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.587 -16.860 2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.688 -18.218 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.896 -18.146 5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.318 -17.134 5.386 1.00 0.00 H new ATOM 718 N GLU A 44 6.063 -16.589 2.524 1.00 0.00 N ATOM 719 CA GLU A 44 7.391 -17.254 2.697 1.00 0.00 C ATOM 720 C GLU A 44 8.524 -16.229 2.519 1.00 0.00 C ATOM 721 O GLU A 44 9.057 -16.074 1.436 1.00 0.00 O ATOM 722 CB GLU A 44 7.451 -18.314 1.597 1.00 0.00 C ATOM 723 CG GLU A 44 8.746 -19.119 1.733 1.00 0.00 C ATOM 724 CD GLU A 44 8.643 -20.399 0.903 1.00 0.00 C ATOM 725 OE1 GLU A 44 8.662 -21.467 1.493 1.00 0.00 O ATOM 726 OE2 GLU A 44 8.548 -20.291 -0.308 1.00 0.00 O ATOM 0 H GLU A 44 6.049 -15.817 1.858 1.00 0.00 H new ATOM 0 HA GLU A 44 7.508 -17.690 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.589 -18.977 1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.407 -17.839 0.617 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.594 -18.523 1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.925 -19.365 2.780 1.00 0.00 H new ATOM 733 N GLN A 45 8.898 -15.519 3.570 1.00 0.00 N ATOM 734 CA GLN A 45 9.993 -14.500 3.453 1.00 0.00 C ATOM 735 C GLN A 45 9.694 -13.511 2.312 1.00 0.00 C ATOM 736 O GLN A 45 10.301 -13.572 1.259 1.00 0.00 O ATOM 737 CB GLN A 45 11.268 -15.298 3.158 1.00 0.00 C ATOM 738 CG GLN A 45 11.919 -15.727 4.475 1.00 0.00 C ATOM 739 CD GLN A 45 13.441 -15.786 4.298 1.00 0.00 C ATOM 740 OE1 GLN A 45 14.167 -15.097 4.987 1.00 0.00 O ATOM 741 NE2 GLN A 45 13.965 -16.584 3.400 1.00 0.00 N ATOM 0 H GLN A 45 8.489 -15.605 4.500 1.00 0.00 H new ATOM 0 HA GLN A 45 10.091 -13.908 4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.030 -16.175 2.556 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.963 -14.691 2.577 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.661 -15.023 5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.540 -16.702 4.780 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.360 -17.165 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.977 -16.624 3.282 1.00 0.00 H new ATOM 750 N ALA A 46 8.761 -12.601 2.511 1.00 0.00 N ATOM 751 CA ALA A 46 8.430 -11.619 1.434 1.00 0.00 C ATOM 752 C ALA A 46 8.107 -10.248 2.047 1.00 0.00 C ATOM 753 O ALA A 46 6.975 -9.799 2.012 1.00 0.00 O ATOM 754 CB ALA A 46 7.205 -12.201 0.728 1.00 0.00 C ATOM 0 H ALA A 46 8.220 -12.501 3.370 1.00 0.00 H new ATOM 0 HA ALA A 46 9.259 -11.467 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.900 -11.535 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.453 -13.180 0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.388 -12.304 1.442 1.00 0.00 H new ATOM 760 N GLN A 47 9.093 -9.572 2.597 1.00 0.00 N ATOM 761 CA GLN A 47 8.837 -8.228 3.195 1.00 0.00 C ATOM 762 C GLN A 47 9.855 -7.198 2.671 1.00 0.00 C ATOM 763 O GLN A 47 10.221 -6.277 3.376 1.00 0.00 O ATOM 764 CB GLN A 47 8.995 -8.422 4.704 1.00 0.00 C ATOM 765 CG GLN A 47 7.954 -7.573 5.439 1.00 0.00 C ATOM 766 CD GLN A 47 7.484 -8.313 6.697 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.191 -9.491 6.644 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.398 -7.674 7.839 1.00 0.00 N ATOM 0 H GLN A 47 10.059 -9.896 2.655 1.00 0.00 H new ATOM 0 HA GLN A 47 7.848 -7.850 2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.870 -9.474 4.961 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.999 -8.135 5.015 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.383 -6.608 5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.106 -7.372 4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.643 -6.685 7.890 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.087 -8.166 8.676 1.00 0.00 H new ATOM 777 N SER A 48 10.307 -7.333 1.437 1.00 0.00 N ATOM 778 CA SER A 48 11.286 -6.340 0.885 1.00 0.00 C ATOM 779 C SER A 48 10.560 -5.372 -0.062 1.00 0.00 C ATOM 780 O SER A 48 10.711 -4.169 0.041 1.00 0.00 O ATOM 781 CB SER A 48 12.331 -7.162 0.123 1.00 0.00 C ATOM 782 OG SER A 48 12.872 -8.152 0.989 1.00 0.00 O ATOM 0 H SER A 48 10.040 -8.082 0.798 1.00 0.00 H new ATOM 0 HA SER A 48 11.752 -5.742 1.669 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.875 -7.634 -0.748 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.124 -6.512 -0.245 1.00 0.00 H new ATOM 0 HG SER A 48 13.540 -8.681 0.504 1.00 0.00 H new ATOM 788 N LEU A 49 9.760 -5.885 -0.980 1.00 0.00 N ATOM 789 CA LEU A 49 9.019 -4.969 -1.923 1.00 0.00 C ATOM 790 C LEU A 49 8.086 -4.004 -1.156 1.00 0.00 C ATOM 791 O LEU A 49 7.727 -2.964 -1.676 1.00 0.00 O ATOM 792 CB LEU A 49 8.199 -5.869 -2.874 1.00 0.00 C ATOM 793 CG LEU A 49 7.203 -6.730 -2.074 1.00 0.00 C ATOM 794 CD1 LEU A 49 5.799 -6.582 -2.667 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.625 -8.207 -2.136 1.00 0.00 C ATOM 0 H LEU A 49 9.590 -6.881 -1.116 1.00 0.00 H new ATOM 0 HA LEU A 49 9.724 -4.349 -2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.660 -5.253 -3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.869 -6.512 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 49 7.198 -6.396 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.098 -7.193 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.492 -5.537 -2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.806 -6.911 -3.706 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.917 -8.812 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.636 -8.539 -3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.622 -8.319 -1.709 1.00 0.00 H new ATOM 807 N ILE A 50 7.689 -4.318 0.068 1.00 0.00 N ATOM 808 CA ILE A 50 6.787 -3.377 0.823 1.00 0.00 C ATOM 809 C ILE A 50 7.624 -2.280 1.502 1.00 0.00 C ATOM 810 O ILE A 50 7.240 -1.126 1.513 1.00 0.00 O ATOM 811 CB ILE A 50 6.065 -4.228 1.881 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.303 -5.372 1.191 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.090 -3.353 2.677 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.231 -4.815 0.245 1.00 0.00 C ATOM 0 H ILE A 50 7.947 -5.170 0.566 1.00 0.00 H new ATOM 0 HA ILE A 50 6.075 -2.886 0.159 1.00 0.00 H new ATOM 0 HB ILE A 50 6.800 -4.650 2.566 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.001 -5.995 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.837 -6.010 1.942 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.582 -3.962 3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.640 -2.554 3.173 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.353 -2.920 2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.703 -5.640 -0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.523 -4.212 0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.704 -4.197 -0.518 1.00 0.00 H new ATOM 826 N ASP A 51 8.764 -2.626 2.070 1.00 0.00 N ATOM 827 CA ASP A 51 9.611 -1.575 2.746 1.00 0.00 C ATOM 828 C ASP A 51 9.994 -0.477 1.739 1.00 0.00 C ATOM 829 O ASP A 51 9.991 0.694 2.067 1.00 0.00 O ATOM 830 CB ASP A 51 10.874 -2.284 3.259 1.00 0.00 C ATOM 831 CG ASP A 51 10.541 -3.061 4.534 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.222 -2.853 5.525 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.613 -3.851 4.498 1.00 0.00 O ATOM 0 H ASP A 51 9.141 -3.574 2.096 1.00 0.00 H new ATOM 0 HA ASP A 51 9.068 -1.102 3.564 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.258 -2.962 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.658 -1.554 3.460 1.00 0.00 H new ATOM 838 N LYS A 52 10.322 -0.842 0.514 1.00 0.00 N ATOM 839 CA LYS A 52 10.702 0.207 -0.505 1.00 0.00 C ATOM 840 C LYS A 52 9.575 1.247 -0.658 1.00 0.00 C ATOM 841 O LYS A 52 9.839 2.418 -0.858 1.00 0.00 O ATOM 842 CB LYS A 52 10.920 -0.528 -1.837 1.00 0.00 C ATOM 843 CG LYS A 52 12.358 -1.044 -1.905 1.00 0.00 C ATOM 844 CD LYS A 52 12.631 -1.612 -3.299 1.00 0.00 C ATOM 845 CE LYS A 52 12.342 -3.115 -3.304 1.00 0.00 C ATOM 846 NZ LYS A 52 13.095 -3.647 -4.475 1.00 0.00 N ATOM 0 H LYS A 52 10.344 -1.805 0.178 1.00 0.00 H new ATOM 0 HA LYS A 52 11.601 0.739 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 52 10.220 -1.359 -1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.724 0.144 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.056 -0.236 -1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.515 -1.814 -1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.007 -1.108 -4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.668 -1.429 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.671 -3.584 -2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.274 -3.312 -3.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.947 -4.674 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.755 -3.188 -5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.109 -3.451 -4.354 1.00 0.00 H new ATOM 860 N THR A 53 8.324 0.838 -0.563 1.00 0.00 N ATOM 861 CA THR A 53 7.201 1.829 -0.703 1.00 0.00 C ATOM 862 C THR A 53 6.815 2.405 0.671 1.00 0.00 C ATOM 863 O THR A 53 6.476 3.570 0.778 1.00 0.00 O ATOM 864 CB THR A 53 6.020 1.057 -1.313 1.00 0.00 C ATOM 865 OG1 THR A 53 6.423 0.477 -2.547 1.00 0.00 O ATOM 866 CG2 THR A 53 4.852 2.014 -1.556 1.00 0.00 C ATOM 0 H THR A 53 8.036 -0.126 -0.397 1.00 0.00 H new ATOM 0 HA THR A 53 7.492 2.670 -1.332 1.00 0.00 H new ATOM 0 HB THR A 53 5.706 0.271 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.672 -0.017 -2.937 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.016 1.465 -1.989 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.543 2.459 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.163 2.801 -2.243 1.00 0.00 H new