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+ 133:sc=-0.00287 (180deg=-0.0923) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= -1.33 USER MOD Set 2.1: A 6 CYS SG : rot -137:sc= 0.257 USER MOD Set 2.2: A 9 CYS SG : rot 149:sc= 0.592 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -1.87! C(o=-0.73!,f=-2.9!) USER MOD Set 2.4: A 25 CYS SG : rot 60:sc= 0.151 USER MOD Set 2.5: A 30 HIS : no HE2:sc= 0.139 K(o=-0.73,f=-1.5) 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 30:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 12 TYR OH : rot 180:sc= -1.37! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.48! X(o=-2.5!,f=-2.1) USER MOD Single : A 17 SER OG : rot 180:sc= -1.36! 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 95:sc= 1.11 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -114:sc= -5.39! (180deg=-7.03!) USER MOD Single : A 45 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.014) USER MOD Single : A 47 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.74) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0226 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 87:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.463 10.824 -11.528 1.00 0.00 N ATOM 35 CA LYS A 3 -5.903 9.930 -10.415 1.00 0.00 C ATOM 36 C LYS A 3 -4.751 9.007 -9.986 1.00 0.00 C ATOM 37 O LYS A 3 -3.881 8.691 -10.777 1.00 0.00 O ATOM 38 CB LYS A 3 -7.059 9.115 -10.997 1.00 0.00 C ATOM 39 CG LYS A 3 -8.287 10.014 -11.157 1.00 0.00 C ATOM 40 CD LYS A 3 -9.544 9.148 -11.262 1.00 0.00 C ATOM 41 CE LYS A 3 -10.774 9.987 -10.908 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.775 9.006 -10.401 1.00 0.00 N ATOM 0 HA LYS A 3 -6.204 10.490 -9.529 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.773 8.696 -11.962 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.292 8.276 -10.342 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.369 10.691 -10.306 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.184 10.633 -12.048 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.641 8.750 -12.272 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.467 8.294 -10.589 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.537 10.736 -10.152 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.151 10.522 -11.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.648 9.506 -10.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.986 8.310 -11.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.391 8.517 -9.567 1.00 0.00 H new ATOM 56 N PHE A 4 -4.731 8.574 -8.742 1.00 0.00 N ATOM 57 CA PHE A 4 -3.627 7.677 -8.275 1.00 0.00 C ATOM 58 C PHE A 4 -4.165 6.254 -8.034 1.00 0.00 C ATOM 59 O PHE A 4 -5.358 6.053 -7.908 1.00 0.00 O ATOM 60 CB PHE A 4 -3.129 8.306 -6.965 1.00 0.00 C ATOM 61 CG PHE A 4 -2.026 7.460 -6.373 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.315 6.563 -5.339 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.718 7.571 -6.859 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.298 5.776 -4.790 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.301 6.784 -6.309 1.00 0.00 C ATOM 66 CZ PHE A 4 0.011 5.886 -5.274 1.00 0.00 C ATOM 0 H PHE A 4 -5.430 8.804 -8.036 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.825 7.588 -9.008 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.764 9.316 -7.153 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.953 8.392 -6.257 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.324 6.478 -4.965 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.495 8.263 -7.658 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.522 5.083 -3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.311 6.869 -6.683 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.797 5.279 -4.850 1.00 0.00 H new ATOM 76 N TYR A 5 -3.296 5.262 -7.974 1.00 0.00 N ATOM 77 CA TYR A 5 -3.767 3.863 -7.745 1.00 0.00 C ATOM 78 C TYR A 5 -2.978 3.214 -6.596 1.00 0.00 C ATOM 79 O TYR A 5 -1.774 3.369 -6.506 1.00 0.00 O ATOM 80 CB TYR A 5 -3.484 3.135 -9.061 1.00 0.00 C ATOM 81 CG TYR A 5 -4.206 1.808 -9.076 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.288 1.610 -9.942 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.793 0.773 -8.225 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.957 0.383 -9.958 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.464 -0.455 -8.242 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.546 -0.650 -9.108 1.00 0.00 C ATOM 87 OH TYR A 5 -6.208 -1.862 -9.123 1.00 0.00 O ATOM 0 H TYR A 5 -2.286 5.368 -8.074 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.821 3.823 -7.469 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.809 3.746 -9.903 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.412 2.978 -9.177 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.606 2.406 -10.599 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.958 0.923 -7.557 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.792 0.232 -10.627 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.147 -1.253 -7.587 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.795 -2.468 -8.473 1.00 0.00 H new ATOM 97 N CYS A 6 -3.639 2.480 -5.722 1.00 0.00 N ATOM 98 CA CYS A 6 -2.912 1.820 -4.595 1.00 0.00 C ATOM 99 C CYS A 6 -3.035 0.293 -4.714 1.00 0.00 C ATOM 100 O CYS A 6 -4.020 -0.284 -4.289 1.00 0.00 O ATOM 101 CB CYS A 6 -3.599 2.314 -3.319 1.00 0.00 C ATOM 102 SG CYS A 6 -2.699 1.699 -1.873 1.00 0.00 S ATOM 0 H CYS A 6 -4.645 2.314 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.849 2.060 -4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.627 3.404 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.632 1.968 -3.292 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.546 1.278 -0.981 1.00 0.00 H new ATOM 107 N ASP A 7 -2.048 -0.375 -5.286 1.00 0.00 N ATOM 108 CA ASP A 7 -2.135 -1.880 -5.421 1.00 0.00 C ATOM 109 C ASP A 7 -2.459 -2.531 -4.058 1.00 0.00 C ATOM 110 O ASP A 7 -3.184 -3.506 -3.996 1.00 0.00 O ATOM 111 CB ASP A 7 -0.764 -2.363 -5.937 1.00 0.00 C ATOM 112 CG ASP A 7 0.339 -2.028 -4.924 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.182 -1.061 -4.199 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.323 -2.749 -4.893 1.00 0.00 O ATOM 0 H ASP A 7 -1.198 0.047 -5.660 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.932 -2.161 -6.110 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.792 -3.439 -6.110 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.542 -1.892 -6.894 1.00 0.00 H new ATOM 119 N TYR A 8 -1.939 -1.995 -2.970 1.00 0.00 N ATOM 120 CA TYR A 8 -2.249 -2.600 -1.622 1.00 0.00 C ATOM 121 C TYR A 8 -3.760 -2.501 -1.329 1.00 0.00 C ATOM 122 O TYR A 8 -4.314 -3.352 -0.658 1.00 0.00 O ATOM 123 CB TYR A 8 -1.454 -1.795 -0.576 1.00 0.00 C ATOM 124 CG TYR A 8 0.022 -1.880 -0.886 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.717 -3.075 -0.669 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.694 -0.761 -1.396 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.084 -3.152 -0.963 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.061 -0.840 -1.688 1.00 0.00 C ATOM 129 CZ TYR A 8 2.756 -2.035 -1.472 1.00 0.00 C ATOM 130 OH TYR A 8 4.104 -2.112 -1.760 1.00 0.00 O ATOM 0 H TYR A 8 -1.325 -1.181 -2.954 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.973 -3.654 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.778 -0.754 -0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.649 -2.185 0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.200 -3.937 -0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.158 0.161 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.620 -4.075 -0.797 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.580 0.022 -2.080 1.00 0.00 H new ATOM 0 HH TYR A 8 4.332 -3.030 -2.018 1.00 0.00 H new ATOM 140 N CYS A 9 -4.435 -1.478 -1.824 1.00 0.00 N ATOM 141 CA CYS A 9 -5.910 -1.353 -1.562 1.00 0.00 C ATOM 142 C CYS A 9 -6.754 -1.884 -2.743 1.00 0.00 C ATOM 143 O CYS A 9 -7.959 -2.003 -2.623 1.00 0.00 O ATOM 144 CB CYS A 9 -6.169 0.147 -1.373 1.00 0.00 C ATOM 145 SG CYS A 9 -5.641 0.650 0.280 1.00 0.00 S ATOM 0 H CYS A 9 -4.030 -0.734 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.195 -1.942 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.628 0.718 -2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.229 0.363 -1.509 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.234 1.884 0.249 1.00 0.00 H new ATOM 150 N ASP A 10 -6.159 -2.197 -3.888 1.00 0.00 N ATOM 151 CA ASP A 10 -6.966 -2.702 -5.049 1.00 0.00 C ATOM 152 C ASP A 10 -8.067 -1.689 -5.405 1.00 0.00 C ATOM 153 O ASP A 10 -9.188 -2.061 -5.694 1.00 0.00 O ATOM 154 CB ASP A 10 -7.580 -4.030 -4.588 1.00 0.00 C ATOM 155 CG ASP A 10 -8.018 -4.843 -5.808 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.149 -5.341 -6.504 1.00 0.00 O ATOM 157 OD2 ASP A 10 -9.213 -4.952 -6.025 1.00 0.00 O ATOM 0 H ASP A 10 -5.156 -2.122 -4.059 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.354 -2.839 -5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.854 -4.595 -4.004 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.434 -3.841 -3.938 1.00 0.00 H new ATOM 162 N THR A 11 -7.754 -0.407 -5.386 1.00 0.00 N ATOM 163 CA THR A 11 -8.784 0.623 -5.722 1.00 0.00 C ATOM 164 C THR A 11 -8.128 1.816 -6.438 1.00 0.00 C ATOM 165 O THR A 11 -6.918 1.873 -6.569 1.00 0.00 O ATOM 166 CB THR A 11 -9.379 1.055 -4.376 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.376 2.041 -4.598 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.283 1.632 -3.475 1.00 0.00 C ATOM 0 H THR A 11 -6.832 -0.038 -5.153 1.00 0.00 H new ATOM 0 HA THR A 11 -9.550 0.235 -6.393 1.00 0.00 H new ATOM 0 HB THR A 11 -9.820 0.187 -3.886 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.759 2.318 -3.740 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.717 1.935 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.519 0.874 -3.301 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.832 2.498 -3.960 1.00 0.00 H new ATOM 176 N TYR A 12 -8.911 2.762 -6.907 1.00 0.00 N ATOM 177 CA TYR A 12 -8.322 3.937 -7.616 1.00 0.00 C ATOM 178 C TYR A 12 -8.631 5.237 -6.858 1.00 0.00 C ATOM 179 O TYR A 12 -9.733 5.428 -6.374 1.00 0.00 O ATOM 180 CB TYR A 12 -8.991 3.935 -8.991 1.00 0.00 C ATOM 181 CG TYR A 12 -8.172 4.735 -9.983 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.805 5.660 -10.821 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.785 4.544 -10.078 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.056 6.392 -11.750 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.037 5.277 -11.004 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.672 6.201 -11.842 1.00 0.00 C ATOM 187 OH TYR A 12 -5.934 6.922 -12.759 1.00 0.00 O ATOM 0 H TYR A 12 -9.928 2.768 -6.828 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.236 3.876 -7.688 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.103 2.910 -9.346 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.993 4.357 -8.915 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.872 5.809 -10.751 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.294 3.829 -9.434 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.546 7.105 -12.396 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.969 5.130 -11.073 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.990 6.669 -12.691 1.00 0.00 H new ATOM 197 N LEU A 13 -7.674 6.141 -6.755 1.00 0.00 N ATOM 198 CA LEU A 13 -7.938 7.430 -6.030 1.00 0.00 C ATOM 199 C LEU A 13 -8.378 8.508 -7.032 1.00 0.00 C ATOM 200 O LEU A 13 -8.322 8.300 -8.230 1.00 0.00 O ATOM 201 CB LEU A 13 -6.612 7.822 -5.360 1.00 0.00 C ATOM 202 CG LEU A 13 -6.400 6.969 -4.108 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.695 5.664 -4.488 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.539 7.742 -3.103 1.00 0.00 C ATOM 0 H LEU A 13 -6.734 6.041 -7.138 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.733 7.326 -5.292 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.785 7.678 -6.055 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.625 8.879 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.366 6.740 -3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.545 5.058 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.308 5.113 -5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.729 5.890 -4.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.388 7.135 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.573 7.973 -3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.043 8.669 -2.830 1.00 0.00 H new ATOM 216 N THR A 14 -8.820 9.655 -6.557 1.00 0.00 N ATOM 217 CA THR A 14 -9.265 10.732 -7.509 1.00 0.00 C ATOM 218 C THR A 14 -8.140 11.757 -7.764 1.00 0.00 C ATOM 219 O THR A 14 -8.072 12.337 -8.832 1.00 0.00 O ATOM 220 CB THR A 14 -10.498 11.400 -6.865 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.059 12.324 -7.786 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.119 12.142 -5.575 1.00 0.00 C ATOM 0 H THR A 14 -8.891 9.890 -5.567 1.00 0.00 H new ATOM 0 HA THR A 14 -9.514 10.312 -8.484 1.00 0.00 H new ATOM 0 HB THR A 14 -11.220 10.623 -6.615 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.844 12.751 -7.384 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.009 12.602 -5.145 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.694 11.437 -4.861 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.385 12.915 -5.802 1.00 0.00 H new ATOM 230 N HIS A 15 -7.260 11.993 -6.809 1.00 0.00 N ATOM 231 CA HIS A 15 -6.162 12.984 -7.036 1.00 0.00 C ATOM 232 C HIS A 15 -4.801 12.270 -7.067 1.00 0.00 C ATOM 233 O HIS A 15 -4.607 11.273 -6.399 1.00 0.00 O ATOM 234 CB HIS A 15 -6.234 13.948 -5.848 1.00 0.00 C ATOM 235 CG HIS A 15 -7.571 14.641 -5.837 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.140 15.171 -6.984 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.462 14.896 -4.824 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.322 15.712 -6.636 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.567 15.572 -5.331 1.00 0.00 N ATOM 0 H HIS A 15 -7.259 11.544 -5.893 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.272 13.505 -7.987 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.089 13.403 -4.915 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.433 14.684 -5.915 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.326 14.614 -3.790 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.991 16.200 -7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.388 15.892 -4.817 1.00 0.00 H new ATOM 247 N ASP A 16 -3.856 12.772 -7.837 1.00 0.00 N ATOM 248 CA ASP A 16 -2.516 12.116 -7.903 1.00 0.00 C ATOM 249 C ASP A 16 -1.414 13.148 -7.606 1.00 0.00 C ATOM 250 O ASP A 16 -0.993 13.876 -8.484 1.00 0.00 O ATOM 251 CB ASP A 16 -2.406 11.602 -9.339 1.00 0.00 C ATOM 252 CG ASP A 16 -1.057 10.907 -9.541 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.529 10.989 -10.638 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.575 10.304 -8.596 1.00 0.00 O ATOM 0 H ASP A 16 -3.960 13.604 -8.418 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.403 11.313 -7.175 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.218 10.906 -9.549 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.507 12.431 -10.040 1.00 0.00 H new ATOM 259 N SER A 17 -0.949 13.222 -6.376 1.00 0.00 N ATOM 260 CA SER A 17 0.119 14.215 -6.037 1.00 0.00 C ATOM 261 C SER A 17 0.968 13.710 -4.856 1.00 0.00 C ATOM 262 O SER A 17 0.698 12.655 -4.317 1.00 0.00 O ATOM 263 CB SER A 17 -0.640 15.489 -5.655 1.00 0.00 C ATOM 264 OG SER A 17 -0.124 16.583 -6.403 1.00 0.00 O ATOM 0 H SER A 17 -1.263 12.640 -5.599 1.00 0.00 H new ATOM 0 HA SER A 17 0.808 14.382 -6.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.704 15.366 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.536 15.682 -4.587 1.00 0.00 H new ATOM 0 HG SER A 17 -0.608 17.401 -6.163 1.00 0.00 H new ATOM 270 N PRO A 18 1.971 14.477 -4.482 1.00 0.00 N ATOM 271 CA PRO A 18 2.842 14.073 -3.349 1.00 0.00 C ATOM 272 C PRO A 18 2.084 14.181 -2.013 1.00 0.00 C ATOM 273 O PRO A 18 2.306 13.393 -1.113 1.00 0.00 O ATOM 274 CB PRO A 18 4.002 15.063 -3.411 1.00 0.00 C ATOM 275 CG PRO A 18 3.452 16.263 -4.111 1.00 0.00 C ATOM 276 CD PRO A 18 2.388 15.770 -5.057 1.00 0.00 C ATOM 0 HA PRO A 18 3.175 13.037 -3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.357 15.317 -2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.849 14.644 -3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.034 16.970 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.238 16.787 -4.654 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.553 16.468 -5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.777 15.650 -6.068 1.00 0.00 H new ATOM 284 N SER A 19 1.186 15.140 -1.872 1.00 0.00 N ATOM 285 CA SER A 19 0.423 15.260 -0.580 1.00 0.00 C ATOM 286 C SER A 19 -0.796 14.320 -0.595 1.00 0.00 C ATOM 287 O SER A 19 -1.137 13.738 0.418 1.00 0.00 O ATOM 288 CB SER A 19 -0.030 16.723 -0.476 1.00 0.00 C ATOM 289 OG SER A 19 1.114 17.567 -0.436 1.00 0.00 O ATOM 0 H SER A 19 0.953 15.833 -2.584 1.00 0.00 H new ATOM 0 HA SER A 19 1.041 14.980 0.273 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.658 16.983 -1.328 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.633 16.866 0.420 1.00 0.00 H new ATOM 0 HG SER A 19 0.828 18.502 -0.371 1.00 0.00 H new ATOM 295 N VAL A 20 -1.455 14.159 -1.729 1.00 0.00 N ATOM 296 CA VAL A 20 -2.648 13.237 -1.770 1.00 0.00 C ATOM 297 C VAL A 20 -2.191 11.797 -1.492 1.00 0.00 C ATOM 298 O VAL A 20 -2.803 11.093 -0.709 1.00 0.00 O ATOM 299 CB VAL A 20 -3.252 13.347 -3.183 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.481 12.436 -3.298 1.00 0.00 C ATOM 301 CG2 VAL A 20 -3.668 14.800 -3.451 1.00 0.00 C ATOM 0 H VAL A 20 -1.224 14.616 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.388 13.508 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.506 13.038 -3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.903 12.519 -4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.187 11.403 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.228 12.738 -2.564 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.095 14.878 -4.451 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.410 15.108 -2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.794 15.448 -3.379 1.00 0.00 H new ATOM 311 N ARG A 21 -1.119 11.345 -2.119 1.00 0.00 N ATOM 312 CA ARG A 21 -0.642 9.935 -1.862 1.00 0.00 C ATOM 313 C ARG A 21 -0.367 9.750 -0.361 1.00 0.00 C ATOM 314 O ARG A 21 -0.863 8.822 0.250 1.00 0.00 O ATOM 315 CB ARG A 21 0.654 9.746 -2.666 1.00 0.00 C ATOM 316 CG ARG A 21 0.311 9.458 -4.129 1.00 0.00 C ATOM 317 CD ARG A 21 1.591 9.469 -4.968 1.00 0.00 C ATOM 318 NE ARG A 21 2.424 8.366 -4.414 1.00 0.00 N ATOM 319 CZ ARG A 21 3.591 8.628 -3.893 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.792 8.448 -2.616 1.00 0.00 N ATOM 321 NH2 ARG A 21 4.558 9.071 -4.648 1.00 0.00 N ATOM 0 H ARG A 21 -0.562 11.880 -2.786 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.391 9.203 -2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.272 10.641 -2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.236 8.924 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.183 8.490 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.388 10.206 -4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.373 9.307 -6.023 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.104 10.428 -4.892 1.00 0.00 H new ATOM 0 HE ARG A 21 2.082 7.405 -4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.036 8.102 -2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.705 8.653 -2.210 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.402 9.213 -5.646 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.470 9.276 -4.240 1.00 0.00 H new ATOM 335 N LYS A 22 0.398 10.640 0.246 1.00 0.00 N ATOM 336 CA LYS A 22 0.662 10.502 1.724 1.00 0.00 C ATOM 337 C LYS A 22 -0.674 10.603 2.474 1.00 0.00 C ATOM 338 O LYS A 22 -0.929 9.848 3.393 1.00 0.00 O ATOM 339 CB LYS A 22 1.589 11.660 2.126 1.00 0.00 C ATOM 340 CG LYS A 22 2.495 11.214 3.276 1.00 0.00 C ATOM 341 CD LYS A 22 1.861 11.612 4.610 1.00 0.00 C ATOM 342 CE LYS A 22 2.502 10.807 5.742 1.00 0.00 C ATOM 343 NZ LYS A 22 2.169 11.558 6.984 1.00 0.00 N ATOM 0 H LYS A 22 0.842 11.439 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 22 1.126 9.546 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.193 11.970 1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.998 12.524 2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.642 10.135 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.478 11.674 3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.998 12.679 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.787 11.429 4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.107 9.791 5.777 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.581 10.726 5.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.575 11.067 7.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.563 12.519 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.136 11.614 7.090 1.00 0.00 H new ATOM 357 N THR A 23 -1.548 11.514 2.072 1.00 0.00 N ATOM 358 CA THR A 23 -2.888 11.623 2.760 1.00 0.00 C ATOM 359 C THR A 23 -3.570 10.243 2.729 1.00 0.00 C ATOM 360 O THR A 23 -4.107 9.788 3.721 1.00 0.00 O ATOM 361 CB THR A 23 -3.711 12.649 1.958 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.042 13.902 1.975 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.100 12.804 2.578 1.00 0.00 C ATOM 0 H THR A 23 -1.394 12.175 1.311 1.00 0.00 H new ATOM 0 HA THR A 23 -2.794 11.938 3.799 1.00 0.00 H new ATOM 0 HB THR A 23 -3.817 12.301 0.930 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.496 13.992 1.166 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.675 13.531 2.005 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.614 11.843 2.564 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.003 13.149 3.607 1.00 0.00 H new ATOM 371 N HIS A 24 -3.517 9.560 1.599 1.00 0.00 N ATOM 372 CA HIS A 24 -4.129 8.188 1.526 1.00 0.00 C ATOM 373 C HIS A 24 -3.421 7.265 2.538 1.00 0.00 C ATOM 374 O HIS A 24 -4.048 6.427 3.160 1.00 0.00 O ATOM 375 CB HIS A 24 -3.898 7.685 0.085 1.00 0.00 C ATOM 376 CG HIS A 24 -4.377 6.262 -0.049 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.700 5.938 -0.302 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.716 5.067 0.068 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.789 4.594 -0.325 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.603 4.014 -0.103 1.00 0.00 N ATOM 0 H HIS A 24 -3.082 9.890 0.737 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.192 8.201 1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.429 8.324 -0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.839 7.746 -0.164 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.466 6.596 -0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.659 4.961 0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.706 4.051 -0.501 1.00 0.00 H new ATOM 388 N CYS A 25 -2.119 7.407 2.706 1.00 0.00 N ATOM 389 CA CYS A 25 -1.387 6.532 3.678 1.00 0.00 C ATOM 390 C CYS A 25 -1.274 7.227 5.044 1.00 0.00 C ATOM 391 O CYS A 25 -0.190 7.377 5.579 1.00 0.00 O ATOM 392 CB CYS A 25 0.004 6.324 3.067 1.00 0.00 C ATOM 393 SG CYS A 25 0.777 4.862 3.799 1.00 0.00 S ATOM 0 H CYS A 25 -1.540 8.087 2.214 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.904 5.587 3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.077 6.202 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.625 7.203 3.243 1.00 0.00 H new ATOM 0 HG CYS A 25 0.040 3.817 3.563 1.00 0.00 H new ATOM 399 N SER A 26 -2.381 7.649 5.620 1.00 0.00 N ATOM 400 CA SER A 26 -2.321 8.323 6.951 1.00 0.00 C ATOM 401 C SER A 26 -3.126 7.521 7.984 1.00 0.00 C ATOM 402 O SER A 26 -3.804 8.089 8.820 1.00 0.00 O ATOM 403 CB SER A 26 -2.954 9.697 6.726 1.00 0.00 C ATOM 404 OG SER A 26 -2.232 10.672 7.468 1.00 0.00 O ATOM 0 H SER A 26 -3.316 7.554 5.224 1.00 0.00 H new ATOM 0 HA SER A 26 -1.303 8.401 7.332 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.941 9.947 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.998 9.685 7.038 1.00 0.00 H new ATOM 0 HG SER A 26 -2.633 11.555 7.326 1.00 0.00 H new ATOM 410 N GLY A 27 -3.065 6.203 7.935 1.00 0.00 N ATOM 411 CA GLY A 27 -3.833 5.385 8.916 1.00 0.00 C ATOM 412 C GLY A 27 -2.913 4.329 9.544 1.00 0.00 C ATOM 413 O GLY A 27 -1.858 4.030 9.017 1.00 0.00 O ATOM 0 H GLY A 27 -2.518 5.670 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.249 6.027 9.693 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.674 4.900 8.420 1.00 0.00 H new ATOM 417 N ARG A 28 -3.314 3.744 10.653 1.00 0.00 N ATOM 418 CA ARG A 28 -2.458 2.686 11.291 1.00 0.00 C ATOM 419 C ARG A 28 -2.799 1.287 10.728 1.00 0.00 C ATOM 420 O ARG A 28 -2.060 0.344 10.944 1.00 0.00 O ATOM 421 CB ARG A 28 -2.762 2.747 12.795 1.00 0.00 C ATOM 422 CG ARG A 28 -1.766 1.872 13.559 1.00 0.00 C ATOM 423 CD ARG A 28 -2.261 1.668 14.994 1.00 0.00 C ATOM 424 NE ARG A 28 -1.048 1.288 15.771 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.715 1.970 16.832 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.591 2.178 17.776 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.496 2.443 16.950 1.00 0.00 N ATOM 0 H ARG A 28 -4.187 3.950 11.139 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.401 2.858 11.087 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.700 3.777 13.147 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.780 2.406 12.984 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.655 0.909 13.061 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.783 2.342 13.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.713 2.578 15.388 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.021 0.888 15.042 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.479 0.496 15.474 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.537 1.807 17.685 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.330 2.711 18.605 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.182 2.279 16.213 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.757 2.976 17.779 1.00 0.00 H new ATOM 441 N LYS A 29 -3.898 1.132 10.001 1.00 0.00 N ATOM 442 CA LYS A 29 -4.236 -0.221 9.440 1.00 0.00 C ATOM 443 C LYS A 29 -3.640 -0.404 8.030 1.00 0.00 C ATOM 444 O LYS A 29 -3.387 -1.520 7.616 1.00 0.00 O ATOM 445 CB LYS A 29 -5.769 -0.291 9.384 1.00 0.00 C ATOM 446 CG LYS A 29 -6.323 -0.538 10.788 1.00 0.00 C ATOM 447 CD LYS A 29 -6.320 -2.039 11.080 1.00 0.00 C ATOM 448 CE LYS A 29 -6.904 -2.291 12.474 1.00 0.00 C ATOM 449 NZ LYS A 29 -5.730 -2.263 13.391 1.00 0.00 N ATOM 0 H LYS A 29 -4.561 1.875 9.779 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.819 -1.013 10.062 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.171 0.639 8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.082 -1.090 8.713 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.719 -0.012 11.527 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.336 -0.144 10.865 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.906 -2.567 10.328 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.304 -2.429 11.024 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.633 -1.526 12.741 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.418 -3.251 12.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.048 -2.428 14.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.057 -3.006 13.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.265 -1.335 13.331 1.00 0.00 H new ATOM 463 N HIS A 30 -3.419 0.668 7.277 1.00 0.00 N ATOM 464 CA HIS A 30 -2.840 0.509 5.885 1.00 0.00 C ATOM 465 C HIS A 30 -1.594 -0.399 5.912 1.00 0.00 C ATOM 466 O HIS A 30 -1.399 -1.207 5.024 1.00 0.00 O ATOM 467 CB HIS A 30 -2.444 1.915 5.407 1.00 0.00 C ATOM 468 CG HIS A 30 -2.381 1.937 3.904 1.00 0.00 C ATOM 469 ND1 HIS A 30 -1.186 1.850 3.208 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.362 2.038 2.952 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.479 1.901 1.894 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.793 2.016 1.682 1.00 0.00 N ATOM 0 H HIS A 30 -3.611 1.629 7.561 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.570 0.049 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.168 2.648 5.762 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.477 2.194 5.826 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.255 1.763 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.419 2.122 3.157 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.741 1.855 1.107 1.00 0.00 H new ATOM 480 N LYS A 31 -0.761 -0.286 6.929 1.00 0.00 N ATOM 481 CA LYS A 31 0.453 -1.175 6.987 1.00 0.00 C ATOM 482 C LYS A 31 -0.002 -2.631 7.139 1.00 0.00 C ATOM 483 O LYS A 31 0.367 -3.482 6.353 1.00 0.00 O ATOM 484 CB LYS A 31 1.277 -0.739 8.211 1.00 0.00 C ATOM 485 CG LYS A 31 2.768 -0.903 7.911 1.00 0.00 C ATOM 486 CD LYS A 31 3.584 -0.083 8.911 1.00 0.00 C ATOM 487 CE LYS A 31 4.891 0.369 8.256 1.00 0.00 C ATOM 488 NZ LYS A 31 4.629 1.761 7.795 1.00 0.00 N ATOM 0 H LYS A 31 -0.865 0.368 7.705 1.00 0.00 H new ATOM 0 HA LYS A 31 1.054 -1.095 6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.058 0.300 8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.002 -1.338 9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.048 -1.955 7.973 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.983 -0.575 6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.011 0.784 9.240 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.797 -0.679 9.798 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.719 0.337 8.964 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.159 -0.279 7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.481 2.140 7.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.840 1.760 7.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.383 2.356 8.611 1.00 0.00 H new ATOM 502 N GLU A 32 -0.828 -2.925 8.128 1.00 0.00 N ATOM 503 CA GLU A 32 -1.320 -4.341 8.285 1.00 0.00 C ATOM 504 C GLU A 32 -2.102 -4.743 7.023 1.00 0.00 C ATOM 505 O GLU A 32 -1.985 -5.855 6.545 1.00 0.00 O ATOM 506 CB GLU A 32 -2.244 -4.361 9.514 1.00 0.00 C ATOM 507 CG GLU A 32 -2.689 -5.797 9.796 1.00 0.00 C ATOM 508 CD GLU A 32 -1.626 -6.503 10.640 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.003 -7.201 11.567 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.454 -6.334 10.345 1.00 0.00 O ATOM 0 H GLU A 32 -1.176 -2.260 8.819 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.495 -5.042 8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.723 -3.954 10.380 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.114 -3.728 9.339 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.644 -5.797 10.321 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.840 -6.333 8.859 1.00 0.00 H new ATOM 517 N ASN A 33 -2.892 -3.839 6.467 1.00 0.00 N ATOM 518 CA ASN A 33 -3.665 -4.181 5.217 1.00 0.00 C ATOM 519 C ASN A 33 -2.701 -4.651 4.112 1.00 0.00 C ATOM 520 O ASN A 33 -3.014 -5.558 3.362 1.00 0.00 O ATOM 521 CB ASN A 33 -4.382 -2.892 4.779 1.00 0.00 C ATOM 522 CG ASN A 33 -5.671 -2.720 5.591 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.789 -3.249 6.678 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.655 -1.996 5.111 1.00 0.00 N ATOM 0 H ASN A 33 -3.033 -2.892 6.820 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.377 -4.985 5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.729 -2.032 4.928 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.614 -2.936 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.513 -1.880 5.650 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.562 -1.549 4.199 1.00 0.00 H new ATOM 531 N VAL A 34 -1.530 -4.048 4.003 1.00 0.00 N ATOM 532 CA VAL A 34 -0.562 -4.488 2.932 1.00 0.00 C ATOM 533 C VAL A 34 -0.204 -5.974 3.129 1.00 0.00 C ATOM 534 O VAL A 34 -0.074 -6.709 2.167 1.00 0.00 O ATOM 535 CB VAL A 34 0.682 -3.584 3.072 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.825 -4.081 2.171 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.294 -2.161 2.666 1.00 0.00 C ATOM 0 H VAL A 34 -1.207 -3.284 4.597 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.989 -4.394 1.933 1.00 0.00 H new ATOM 0 HB VAL A 34 1.029 -3.608 4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.690 -3.428 2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.097 -5.098 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.499 -4.070 1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.161 -1.507 2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.053 -2.159 1.633 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.503 -1.801 3.317 1.00 0.00 H new ATOM 547 N LYS A 35 -0.050 -6.432 4.359 1.00 0.00 N ATOM 548 CA LYS A 35 0.291 -7.889 4.575 1.00 0.00 C ATOM 549 C LYS A 35 -0.752 -8.776 3.878 1.00 0.00 C ATOM 550 O LYS A 35 -0.410 -9.767 3.262 1.00 0.00 O ATOM 551 CB LYS A 35 0.267 -8.134 6.093 1.00 0.00 C ATOM 552 CG LYS A 35 1.598 -7.690 6.702 1.00 0.00 C ATOM 553 CD LYS A 35 1.783 -8.356 8.067 1.00 0.00 C ATOM 554 CE LYS A 35 3.276 -8.559 8.339 1.00 0.00 C ATOM 555 NZ LYS A 35 3.636 -9.798 7.595 1.00 0.00 N ATOM 0 H LYS A 35 -0.143 -5.874 5.208 1.00 0.00 H new ATOM 0 HA LYS A 35 1.269 -8.130 4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.556 -7.582 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.095 -9.190 6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.421 -7.959 6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.617 -6.605 6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.341 -7.737 8.848 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.265 -9.315 8.089 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.860 -7.706 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.472 -8.668 9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.510 -9.637 7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.783 -10.577 8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.866 -10.046 6.941 1.00 0.00 H new ATOM 569 N ASP A 36 -2.019 -8.418 3.951 1.00 0.00 N ATOM 570 CA ASP A 36 -3.068 -9.252 3.262 1.00 0.00 C ATOM 571 C ASP A 36 -2.766 -9.344 1.753 1.00 0.00 C ATOM 572 O ASP A 36 -3.064 -10.344 1.126 1.00 0.00 O ATOM 573 CB ASP A 36 -4.416 -8.548 3.487 1.00 0.00 C ATOM 574 CG ASP A 36 -5.543 -9.405 2.908 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.646 -9.472 1.694 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.285 -9.978 3.688 1.00 0.00 O ATOM 0 H ASP A 36 -2.368 -7.599 4.449 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.084 -10.266 3.662 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.580 -8.385 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.410 -7.567 3.012 1.00 0.00 H new ATOM 581 N TYR A 37 -2.180 -8.316 1.158 1.00 0.00 N ATOM 582 CA TYR A 37 -1.876 -8.390 -0.317 1.00 0.00 C ATOM 583 C TYR A 37 -0.832 -9.484 -0.587 1.00 0.00 C ATOM 584 O TYR A 37 -1.047 -10.356 -1.409 1.00 0.00 O ATOM 585 CB TYR A 37 -1.322 -7.016 -0.727 1.00 0.00 C ATOM 586 CG TYR A 37 -1.118 -6.981 -2.222 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.032 -7.545 -2.786 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.081 -6.386 -3.046 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.221 -7.513 -4.174 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.894 -6.353 -4.433 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.742 -6.917 -4.997 1.00 0.00 C ATOM 592 OH TYR A 37 -0.557 -6.885 -6.364 1.00 0.00 O ATOM 0 H TYR A 37 -1.906 -7.449 1.620 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.771 -8.636 -0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.013 -6.229 -0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.378 -6.825 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.774 -8.005 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.969 -5.952 -2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.109 -7.948 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.637 -5.893 -5.068 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.319 -6.437 -6.787 1.00 0.00 H new ATOM 602 N TYR A 38 0.297 -9.456 0.098 1.00 0.00 N ATOM 603 CA TYR A 38 1.335 -10.514 -0.134 1.00 0.00 C ATOM 604 C TYR A 38 1.283 -11.593 0.968 1.00 0.00 C ATOM 605 O TYR A 38 2.296 -12.141 1.349 1.00 0.00 O ATOM 606 CB TYR A 38 2.704 -9.793 -0.179 1.00 0.00 C ATOM 607 CG TYR A 38 3.097 -9.218 1.171 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.819 -9.996 2.087 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.759 -7.896 1.498 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.193 -9.456 3.323 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.133 -7.361 2.734 1.00 0.00 C ATOM 612 CZ TYR A 38 3.849 -8.140 3.647 1.00 0.00 C ATOM 613 OH TYR A 38 4.218 -7.610 4.866 1.00 0.00 O ATOM 0 H TYR A 38 0.538 -8.754 0.798 1.00 0.00 H new ATOM 0 HA TYR A 38 1.158 -11.041 -1.072 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.471 -10.494 -0.510 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.666 -8.991 -0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.087 -11.012 1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.209 -7.290 0.793 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.748 -10.057 4.028 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.868 -6.344 2.984 1.00 0.00 H new ATOM 0 HH TYR A 38 3.901 -6.685 4.930 1.00 0.00 H new ATOM 623 N GLN A 39 0.105 -11.927 1.468 1.00 0.00 N ATOM 624 CA GLN A 39 0.022 -12.991 2.533 1.00 0.00 C ATOM 625 C GLN A 39 0.056 -14.389 1.894 1.00 0.00 C ATOM 626 O GLN A 39 0.653 -15.301 2.432 1.00 0.00 O ATOM 627 CB GLN A 39 -1.310 -12.774 3.267 1.00 0.00 C ATOM 628 CG GLN A 39 -1.227 -13.389 4.665 1.00 0.00 C ATOM 629 CD GLN A 39 -2.640 -13.538 5.244 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.165 -12.612 5.829 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.287 -14.670 5.106 1.00 0.00 N ATOM 0 H GLN A 39 -0.786 -11.516 1.190 1.00 0.00 H new ATOM 0 HA GLN A 39 0.865 -12.924 3.221 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.529 -11.709 3.339 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.126 -13.229 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.738 -14.362 4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.621 -12.759 5.316 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.850 -15.450 4.616 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.227 -14.770 5.489 1.00 0.00 H new ATOM 640 N LYS A 40 -0.577 -14.567 0.754 1.00 0.00 N ATOM 641 CA LYS A 40 -0.568 -15.914 0.093 1.00 0.00 C ATOM 642 C LYS A 40 0.223 -15.891 -1.232 1.00 0.00 C ATOM 643 O LYS A 40 0.021 -16.742 -2.079 1.00 0.00 O ATOM 644 CB LYS A 40 -2.035 -16.218 -0.189 1.00 0.00 C ATOM 645 CG LYS A 40 -2.726 -16.669 1.099 1.00 0.00 C ATOM 646 CD LYS A 40 -4.143 -17.147 0.778 1.00 0.00 C ATOM 647 CE LYS A 40 -4.881 -17.475 2.078 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.899 -18.492 1.697 1.00 0.00 N ATOM 0 H LYS A 40 -1.095 -13.843 0.257 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.090 -16.662 0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.530 -15.332 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.116 -16.996 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.157 -17.472 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.761 -15.846 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.682 -16.376 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.104 -18.028 0.138 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.197 -17.864 2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.350 -16.586 2.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.446 -18.767 2.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.540 -18.091 0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.423 -19.329 1.304 1.00 0.00 H new ATOM 662 N TRP A 41 1.114 -14.939 -1.430 1.00 0.00 N ATOM 663 CA TRP A 41 1.894 -14.905 -2.721 1.00 0.00 C ATOM 664 C TRP A 41 2.720 -16.193 -2.866 1.00 0.00 C ATOM 665 O TRP A 41 2.726 -16.809 -3.916 1.00 0.00 O ATOM 666 CB TRP A 41 2.820 -13.678 -2.647 1.00 0.00 C ATOM 667 CG TRP A 41 3.495 -13.448 -3.969 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.945 -13.672 -5.188 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.839 -12.941 -4.219 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.866 -13.341 -6.164 1.00 0.00 N ATOM 671 CE2 TRP A 41 5.049 -12.884 -5.618 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.886 -12.531 -3.375 1.00 0.00 C ATOM 673 CZ2 TRP A 41 6.254 -12.436 -6.159 1.00 0.00 C ATOM 674 CZ3 TRP A 41 7.101 -12.079 -3.916 1.00 0.00 C ATOM 675 CH2 TRP A 41 7.284 -12.032 -5.305 1.00 0.00 C ATOM 0 H TRP A 41 1.333 -14.196 -0.767 1.00 0.00 H new ATOM 0 HA TRP A 41 1.231 -14.838 -3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.243 -12.796 -2.368 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.570 -13.827 -1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.949 -14.048 -5.367 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.693 -13.424 -7.166 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.755 -12.564 -2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.390 -12.402 -7.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.898 -11.766 -3.258 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.220 -11.684 -5.715 1.00 0.00 H new ATOM 686 N MET A 42 3.415 -16.609 -1.826 1.00 0.00 N ATOM 687 CA MET A 42 4.232 -17.861 -1.927 1.00 0.00 C ATOM 688 C MET A 42 4.389 -18.526 -0.546 1.00 0.00 C ATOM 689 O MET A 42 5.425 -19.084 -0.242 1.00 0.00 O ATOM 690 CB MET A 42 5.593 -17.404 -2.459 1.00 0.00 C ATOM 691 CG MET A 42 5.708 -17.746 -3.946 1.00 0.00 C ATOM 692 SD MET A 42 7.190 -16.966 -4.632 1.00 0.00 S ATOM 693 CE MET A 42 6.360 -15.570 -5.431 1.00 0.00 C ATOM 0 H MET A 42 3.450 -16.138 -0.922 1.00 0.00 H new ATOM 0 HA MET A 42 3.763 -18.601 -2.576 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.709 -16.330 -2.313 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.394 -17.890 -1.901 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.758 -18.827 -4.079 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.822 -17.400 -4.479 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.465 -15.655 -6.513 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.302 -15.577 -5.168 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.812 -14.637 -5.094 1.00 0.00 H new ATOM 703 N GLU A 43 3.370 -18.478 0.296 1.00 0.00 N ATOM 704 CA GLU A 43 3.470 -19.115 1.652 1.00 0.00 C ATOM 705 C GLU A 43 4.748 -18.664 2.382 1.00 0.00 C ATOM 706 O GLU A 43 5.465 -19.476 2.938 1.00 0.00 O ATOM 707 CB GLU A 43 3.510 -20.622 1.384 1.00 0.00 C ATOM 708 CG GLU A 43 2.082 -21.166 1.304 1.00 0.00 C ATOM 709 CD GLU A 43 1.539 -20.968 -0.113 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.613 -21.905 -0.890 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.059 -19.882 -0.396 1.00 0.00 O ATOM 0 H GLU A 43 2.478 -18.025 0.098 1.00 0.00 H new ATOM 0 HA GLU A 43 2.634 -18.832 2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.039 -20.822 0.452 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.059 -21.129 2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.069 -22.224 1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.445 -20.652 2.024 1.00 0.00 H new ATOM 718 N GLU A 44 5.044 -17.379 2.385 1.00 0.00 N ATOM 719 CA GLU A 44 6.277 -16.898 3.081 1.00 0.00 C ATOM 720 C GLU A 44 6.041 -15.504 3.686 1.00 0.00 C ATOM 721 O GLU A 44 4.931 -15.005 3.683 1.00 0.00 O ATOM 722 CB GLU A 44 7.344 -16.833 1.986 1.00 0.00 C ATOM 723 CG GLU A 44 8.215 -18.091 2.042 1.00 0.00 C ATOM 724 CD GLU A 44 9.600 -17.779 1.469 1.00 0.00 C ATOM 725 OE1 GLU A 44 10.173 -16.781 1.873 1.00 0.00 O ATOM 726 OE2 GLU A 44 10.061 -18.544 0.639 1.00 0.00 O ATOM 0 H GLU A 44 4.486 -16.652 1.937 1.00 0.00 H new ATOM 0 HA GLU A 44 6.570 -17.552 3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.871 -16.749 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.962 -15.945 2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.305 -18.438 3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.748 -18.895 1.474 1.00 0.00 H new ATOM 733 N GLN A 45 7.074 -14.867 4.202 1.00 0.00 N ATOM 734 CA GLN A 45 6.894 -13.506 4.799 1.00 0.00 C ATOM 735 C GLN A 45 7.586 -12.452 3.922 1.00 0.00 C ATOM 736 O GLN A 45 8.414 -12.782 3.093 1.00 0.00 O ATOM 737 CB GLN A 45 7.554 -13.578 6.179 1.00 0.00 C ATOM 738 CG GLN A 45 6.702 -12.816 7.197 1.00 0.00 C ATOM 739 CD GLN A 45 5.522 -13.692 7.635 1.00 0.00 C ATOM 740 OE1 GLN A 45 5.700 -14.628 8.389 1.00 0.00 O ATOM 741 NE2 GLN A 45 4.315 -13.431 7.196 1.00 0.00 N ATOM 0 H GLN A 45 8.026 -15.232 4.233 1.00 0.00 H new ATOM 0 HA GLN A 45 5.844 -13.223 4.871 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.663 -14.618 6.487 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.556 -13.151 6.137 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.307 -12.543 8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.336 -11.888 6.758 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.161 -12.646 6.563 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.529 -14.013 7.487 1.00 0.00 H new ATOM 750 N ALA A 46 7.255 -11.186 4.090 1.00 0.00 N ATOM 751 CA ALA A 46 7.904 -10.126 3.249 1.00 0.00 C ATOM 752 C ALA A 46 7.590 -8.718 3.789 1.00 0.00 C ATOM 753 O ALA A 46 6.760 -8.014 3.242 1.00 0.00 O ATOM 754 CB ALA A 46 7.302 -10.308 1.854 1.00 0.00 C ATOM 0 H ALA A 46 6.571 -10.847 4.766 1.00 0.00 H new ATOM 0 HA ALA A 46 8.990 -10.220 3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.726 -9.568 1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.529 -11.309 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.221 -10.177 1.904 1.00 0.00 H new ATOM 760 N GLN A 47 8.251 -8.293 4.848 1.00 0.00 N ATOM 761 CA GLN A 47 7.983 -6.924 5.393 1.00 0.00 C ATOM 762 C GLN A 47 9.185 -5.997 5.133 1.00 0.00 C ATOM 763 O GLN A 47 9.481 -5.126 5.930 1.00 0.00 O ATOM 764 CB GLN A 47 7.760 -7.118 6.897 1.00 0.00 C ATOM 765 CG GLN A 47 6.277 -6.919 7.228 1.00 0.00 C ATOM 766 CD GLN A 47 6.141 -6.329 8.638 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.962 -6.590 9.494 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.133 -5.540 8.921 1.00 0.00 N ATOM 0 H GLN A 47 8.956 -8.832 5.351 1.00 0.00 H new ATOM 0 HA GLN A 47 7.120 -6.459 4.917 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.079 -8.117 7.196 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.367 -6.408 7.459 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.817 -6.253 6.498 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.749 -7.871 7.168 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.442 -5.319 8.204 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.040 -5.147 9.858 1.00 0.00 H new ATOM 777 N SER A 48 9.870 -6.164 4.018 1.00 0.00 N ATOM 778 CA SER A 48 11.035 -5.282 3.707 1.00 0.00 C ATOM 779 C SER A 48 10.745 -4.503 2.415 1.00 0.00 C ATOM 780 O SER A 48 10.746 -3.287 2.407 1.00 0.00 O ATOM 781 CB SER A 48 12.216 -6.232 3.513 1.00 0.00 C ATOM 782 OG SER A 48 11.741 -7.475 3.013 1.00 0.00 O ATOM 0 H SER A 48 9.667 -6.874 3.315 1.00 0.00 H new ATOM 0 HA SER A 48 11.237 -4.553 4.492 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.936 -5.799 2.819 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.736 -6.382 4.459 1.00 0.00 H new ATOM 0 HG SER A 48 12.496 -8.086 2.886 1.00 0.00 H new ATOM 788 N LEU A 49 10.481 -5.194 1.321 1.00 0.00 N ATOM 789 CA LEU A 49 10.173 -4.474 0.031 1.00 0.00 C ATOM 790 C LEU A 49 9.016 -3.466 0.214 1.00 0.00 C ATOM 791 O LEU A 49 8.935 -2.490 -0.508 1.00 0.00 O ATOM 792 CB LEU A 49 9.781 -5.554 -0.997 1.00 0.00 C ATOM 793 CG LEU A 49 8.563 -6.343 -0.494 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.297 -5.830 -1.184 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.747 -7.832 -0.805 1.00 0.00 C ATOM 0 H LEU A 49 10.465 -6.212 1.265 1.00 0.00 H new ATOM 0 HA LEU A 49 11.040 -3.904 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.552 -5.089 -1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.619 -6.231 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 49 8.469 -6.208 0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.434 -6.391 -0.825 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.162 -4.773 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.392 -5.960 -2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.881 -8.388 -0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.846 -7.969 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.645 -8.199 -0.308 1.00 0.00 H new ATOM 807 N ILE A 50 8.120 -3.678 1.165 1.00 0.00 N ATOM 808 CA ILE A 50 6.989 -2.699 1.357 1.00 0.00 C ATOM 809 C ILE A 50 7.563 -1.314 1.713 1.00 0.00 C ATOM 810 O ILE A 50 7.089 -0.303 1.230 1.00 0.00 O ATOM 811 CB ILE A 50 6.124 -3.241 2.521 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.499 -4.594 2.132 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.006 -2.246 2.860 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.621 -4.442 0.884 1.00 0.00 C ATOM 0 H ILE A 50 8.123 -4.472 1.805 1.00 0.00 H new ATOM 0 HA ILE A 50 6.392 -2.593 0.451 1.00 0.00 H new ATOM 0 HB ILE A 50 6.764 -3.375 3.393 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.286 -5.324 1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.902 -4.977 2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.405 -2.639 3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.444 -1.293 3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.373 -2.098 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.188 -5.408 0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.822 -3.729 1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.228 -4.081 0.054 1.00 0.00 H new ATOM 826 N ASP A 51 8.573 -1.259 2.559 1.00 0.00 N ATOM 827 CA ASP A 51 9.158 0.079 2.940 1.00 0.00 C ATOM 828 C ASP A 51 9.723 0.800 1.702 1.00 0.00 C ATOM 829 O ASP A 51 9.631 2.010 1.600 1.00 0.00 O ATOM 830 CB ASP A 51 10.289 -0.202 3.944 1.00 0.00 C ATOM 831 CG ASP A 51 9.719 -0.213 5.364 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.255 0.495 6.202 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.755 -0.927 5.589 1.00 0.00 O ATOM 0 H ASP A 51 9.013 -2.068 2.997 1.00 0.00 H new ATOM 0 HA ASP A 51 8.392 0.723 3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.758 -1.161 3.721 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.064 0.560 3.858 1.00 0.00 H new ATOM 838 N LYS A 52 10.306 0.081 0.764 1.00 0.00 N ATOM 839 CA LYS A 52 10.869 0.762 -0.455 1.00 0.00 C ATOM 840 C LYS A 52 9.817 0.820 -1.575 1.00 0.00 C ATOM 841 O LYS A 52 9.711 1.811 -2.273 1.00 0.00 O ATOM 842 CB LYS A 52 12.076 -0.076 -0.896 1.00 0.00 C ATOM 843 CG LYS A 52 13.310 0.346 -0.098 1.00 0.00 C ATOM 844 CD LYS A 52 13.383 -0.464 1.198 1.00 0.00 C ATOM 845 CE LYS A 52 14.442 0.141 2.121 1.00 0.00 C ATOM 846 NZ LYS A 52 15.725 -0.487 1.698 1.00 0.00 N ATOM 0 H LYS A 52 10.416 -0.933 0.788 1.00 0.00 H new ATOM 0 HA LYS A 52 11.159 1.789 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.873 -1.135 -0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.256 0.059 -1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.211 0.186 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.262 1.411 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.412 -0.465 1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.629 -1.502 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.481 1.226 2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.223 -0.074 3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.501 -0.122 2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.661 -1.519 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.910 -0.260 0.700 1.00 0.00 H new ATOM 860 N THR A 53 9.039 -0.229 -1.757 1.00 0.00 N ATOM 861 CA THR A 53 8.000 -0.203 -2.849 1.00 0.00 C ATOM 862 C THR A 53 6.983 0.920 -2.584 1.00 0.00 C ATOM 863 O THR A 53 6.555 1.596 -3.500 1.00 0.00 O ATOM 864 CB THR A 53 7.300 -1.574 -2.823 1.00 0.00 C ATOM 865 OG1 THR A 53 8.265 -2.599 -3.009 1.00 0.00 O ATOM 866 CG2 THR A 53 6.258 -1.642 -3.941 1.00 0.00 C ATOM 0 H THR A 53 9.076 -1.088 -1.208 1.00 0.00 H new ATOM 0 HA THR A 53 8.454 -0.014 -3.822 1.00 0.00 H new ATOM 0 HB THR A 53 6.804 -1.710 -1.862 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.648 -2.849 -2.142 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.764 -2.614 -3.920 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.517 -0.856 -3.796 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.749 -1.505 -4.905 1.00 0.00 H new