USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 20 HIS : no HE2:sc= 1.24 K(o=1.3,f=-3.6!) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.0418 X(o=1.3,f=1.4) USER MOD Set 1.3: A 56 ASN : amide:sc= 0.147 K(o=1.3,f=-6.7!) USER MOD Set 2.1: A 51 THR OG1 : rot 176:sc= 2.01 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 166:sc= 0.847 (180deg=-0.344) USER MOD Set 3.1: A 45 HIS : no HE2:sc= 0 X(o=-0.63,f=-0.63) USER MOD Set 3.2: A 66 HIS : no HD1:sc= -0.632 X(o=-0.63,f=-0.16) USER MOD Set 4.1: A 17 HIS : no HD1:sc= -0.0608 X(o=-0.34,f=-0.28) USER MOD Set 4.2: A 30 HIS : no HE2:sc= -0.278 X(o=-0.34,f=-0.68) USER MOD Set 5.1: A 6 TYR OH : rot 30:sc= 0.0629 USER MOD Set 5.2: A 36 LYS NZ :NH3+ -129:sc= 0.056 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 43:sc= 0.697 USER MOD Single : A 8 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.33) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0.485! (180deg=-0.56!) USER MOD Single : A 12 ASN : amide:sc= -0.62 K(o=-0.62,f=0) USER MOD Single : A 14 THR OG1 : rot 122:sc= -1.79! USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 1.15 (180deg=0.449) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0.832 (180deg=0.832) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0239 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -106:sc= 0.797 (180deg=-0.756!) USER MOD Single : A 43 SER OG : rot 159:sc= 0.112 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.0354 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.163 K(o=-0.16,f=-4.7!) USER MOD Single : A 60 THR OG1 : rot 48:sc= 0.0216 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc=-0.00675 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.0963 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.117 0.897 -10.498 1.00 0.00 N ATOM 14 CA ASP A 2 7.740 0.636 -10.852 1.00 0.00 C ATOM 15 C ASP A 2 7.106 -0.224 -9.752 1.00 0.00 C ATOM 16 O ASP A 2 6.046 0.116 -9.231 1.00 0.00 O ATOM 17 CB ASP A 2 7.738 -0.039 -12.237 1.00 0.00 C ATOM 18 CG ASP A 2 8.421 -1.399 -12.249 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.425 -1.520 -11.507 1.00 0.00 O ATOM 20 OD2 ASP A 2 7.910 -2.281 -12.968 1.00 0.00 O ATOM 0 HA ASP A 2 7.143 1.545 -10.922 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.708 -0.155 -12.575 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.236 0.615 -12.952 1.00 0.00 H new ATOM 25 N VAL A 3 7.788 -1.298 -9.361 1.00 0.00 N ATOM 26 CA VAL A 3 7.497 -2.126 -8.197 1.00 0.00 C ATOM 27 C VAL A 3 8.658 -1.935 -7.214 1.00 0.00 C ATOM 28 O VAL A 3 9.771 -1.631 -7.643 1.00 0.00 O ATOM 29 CB VAL A 3 7.332 -3.584 -8.671 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.334 -4.612 -7.530 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.020 -3.726 -9.456 1.00 0.00 C ATOM 0 H VAL A 3 8.603 -1.631 -9.877 1.00 0.00 H new ATOM 0 HA VAL A 3 6.572 -1.851 -7.691 1.00 0.00 H new ATOM 0 HB VAL A 3 8.198 -3.797 -9.297 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.214 -5.614 -7.943 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.279 -4.553 -6.989 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.511 -4.400 -6.847 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.906 -4.757 -9.790 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.181 -3.457 -8.814 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.041 -3.064 -10.322 1.00 0.00 H new ATOM 41 N VAL A 4 8.432 -2.082 -5.904 1.00 0.00 N ATOM 42 CA VAL A 4 9.511 -2.076 -4.922 1.00 0.00 C ATOM 43 C VAL A 4 9.027 -2.892 -3.733 1.00 0.00 C ATOM 44 O VAL A 4 7.909 -3.413 -3.749 1.00 0.00 O ATOM 45 CB VAL A 4 9.911 -0.630 -4.545 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.867 0.067 -3.666 1.00 0.00 C ATOM 47 CG2 VAL A 4 11.267 -0.549 -3.828 1.00 0.00 C ATOM 0 H VAL A 4 7.503 -2.207 -5.502 1.00 0.00 H new ATOM 0 HA VAL A 4 10.420 -2.524 -5.323 1.00 0.00 H new ATOM 0 HB VAL A 4 9.980 -0.116 -5.504 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.203 1.078 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.916 0.113 -4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.738 -0.494 -2.740 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.491 0.491 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.227 -1.131 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 4 12.046 -0.949 -4.477 1.00 0.00 H new ATOM 57 N THR A 5 9.828 -2.971 -2.676 1.00 0.00 N ATOM 58 CA THR A 5 9.356 -3.531 -1.441 1.00 0.00 C ATOM 59 C THR A 5 10.163 -3.023 -0.269 1.00 0.00 C ATOM 60 O THR A 5 11.227 -2.428 -0.423 1.00 0.00 O ATOM 61 CB THR A 5 9.435 -5.069 -1.543 1.00 0.00 C ATOM 62 OG1 THR A 5 8.826 -5.642 -0.424 1.00 0.00 O ATOM 63 CG2 THR A 5 10.866 -5.605 -1.669 1.00 0.00 C ATOM 0 H THR A 5 10.797 -2.654 -2.661 1.00 0.00 H new ATOM 0 HA THR A 5 8.324 -3.226 -1.271 1.00 0.00 H new ATOM 0 HB THR A 5 8.914 -5.345 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.994 -5.165 -0.224 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.843 -6.693 -1.736 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.330 -5.196 -2.567 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.444 -5.308 -0.794 1.00 0.00 H new ATOM 71 N TYR A 6 9.558 -3.263 0.887 1.00 0.00 N ATOM 72 CA TYR A 6 10.098 -3.074 2.208 1.00 0.00 C ATOM 73 C TYR A 6 10.019 -4.425 2.901 1.00 0.00 C ATOM 74 O TYR A 6 8.919 -4.905 3.190 1.00 0.00 O ATOM 75 CB TYR A 6 9.286 -2.006 2.943 1.00 0.00 C ATOM 76 CG TYR A 6 9.605 -0.607 2.462 1.00 0.00 C ATOM 77 CD1 TYR A 6 9.332 -0.231 1.134 1.00 0.00 C ATOM 78 CD2 TYR A 6 10.243 0.299 3.324 1.00 0.00 C ATOM 79 CE1 TYR A 6 9.720 1.028 0.656 1.00 0.00 C ATOM 80 CE2 TYR A 6 10.628 1.561 2.847 1.00 0.00 C ATOM 81 CZ TYR A 6 10.427 1.901 1.501 1.00 0.00 C ATOM 82 OH TYR A 6 10.676 3.181 1.111 1.00 0.00 O ATOM 0 H TYR A 6 8.604 -3.622 0.917 1.00 0.00 H new ATOM 0 HA TYR A 6 11.131 -2.727 2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.223 -2.202 2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.485 -2.074 4.013 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.819 -0.918 0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.437 0.025 4.351 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.478 1.325 -0.354 1.00 0.00 H new ATOM 0 HE2 TYR A 6 11.081 2.274 3.519 1.00 0.00 H new ATOM 0 HH TYR A 6 9.959 3.488 0.518 1.00 0.00 H new ATOM 92 N GLU A 7 11.181 -5.036 3.111 1.00 0.00 N ATOM 93 CA GLU A 7 11.399 -6.198 3.944 1.00 0.00 C ATOM 94 C GLU A 7 11.381 -5.802 5.421 1.00 0.00 C ATOM 95 O GLU A 7 12.124 -4.915 5.835 1.00 0.00 O ATOM 96 CB GLU A 7 12.728 -6.862 3.564 1.00 0.00 C ATOM 97 CG GLU A 7 12.817 -7.210 2.067 1.00 0.00 C ATOM 98 CD GLU A 7 13.455 -6.121 1.204 1.00 0.00 C ATOM 99 OE1 GLU A 7 13.336 -4.936 1.583 1.00 0.00 O ATOM 100 OE2 GLU A 7 14.038 -6.502 0.168 1.00 0.00 O ATOM 0 H GLU A 7 12.043 -4.708 2.675 1.00 0.00 H new ATOM 0 HA GLU A 7 10.595 -6.916 3.782 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.550 -6.195 3.826 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.855 -7.771 4.151 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.391 -8.130 1.953 1.00 0.00 H new ATOM 0 HG3 GLU A 7 11.813 -7.412 1.693 1.00 0.00 H new ATOM 107 N ASN A 8 10.523 -6.458 6.208 1.00 0.00 N ATOM 108 CA ASN A 8 10.282 -6.131 7.611 1.00 0.00 C ATOM 109 C ASN A 8 10.598 -7.371 8.449 1.00 0.00 C ATOM 110 O ASN A 8 11.461 -8.161 8.069 1.00 0.00 O ATOM 111 CB ASN A 8 8.843 -5.610 7.792 1.00 0.00 C ATOM 112 CG ASN A 8 8.438 -4.711 6.630 1.00 0.00 C ATOM 113 OD1 ASN A 8 8.748 -3.528 6.582 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.844 -5.320 5.609 1.00 0.00 N ATOM 0 H ASN A 8 9.967 -7.247 5.878 1.00 0.00 H new ATOM 0 HA ASN A 8 10.932 -5.326 7.952 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.154 -6.452 7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.768 -5.057 8.728 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.635 -4.800 4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.597 -6.307 5.678 1.00 0.00 H new ATOM 121 N LYS A 9 9.916 -7.566 9.577 1.00 0.00 N ATOM 122 CA LYS A 9 10.066 -8.745 10.415 1.00 0.00 C ATOM 123 C LYS A 9 9.055 -9.798 9.956 1.00 0.00 C ATOM 124 O LYS A 9 9.397 -10.957 9.735 1.00 0.00 O ATOM 125 CB LYS A 9 9.843 -8.332 11.881 1.00 0.00 C ATOM 126 CG LYS A 9 10.783 -9.062 12.847 1.00 0.00 C ATOM 127 CD LYS A 9 12.239 -8.558 12.788 1.00 0.00 C ATOM 128 CE LYS A 9 12.401 -7.152 13.394 1.00 0.00 C ATOM 129 NZ LYS A 9 13.776 -6.634 13.238 1.00 0.00 N ATOM 0 H LYS A 9 9.235 -6.897 9.936 1.00 0.00 H new ATOM 0 HA LYS A 9 11.064 -9.174 10.331 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.991 -7.257 11.978 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.810 -8.538 12.160 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.408 -8.946 13.864 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.767 -10.128 12.621 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.884 -9.257 13.321 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.573 -8.544 11.751 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.700 -6.468 12.915 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.144 -7.182 14.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.840 -5.686 13.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.444 -7.272 13.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.014 -6.580 12.227 1.00 0.00 H new ATOM 143 N LYS A 10 7.804 -9.367 9.803 1.00 0.00 N ATOM 144 CA LYS A 10 6.674 -10.140 9.331 1.00 0.00 C ATOM 145 C LYS A 10 6.968 -10.711 7.946 1.00 0.00 C ATOM 146 O LYS A 10 6.765 -11.903 7.720 1.00 0.00 O ATOM 147 CB LYS A 10 5.446 -9.213 9.346 1.00 0.00 C ATOM 148 CG LYS A 10 4.217 -9.616 8.522 1.00 0.00 C ATOM 149 CD LYS A 10 3.292 -10.690 9.119 1.00 0.00 C ATOM 150 CE LYS A 10 3.792 -12.141 9.123 1.00 0.00 C ATOM 151 NZ LYS A 10 4.213 -12.629 7.796 1.00 0.00 N ATOM 0 H LYS A 10 7.544 -8.405 10.022 1.00 0.00 H new ATOM 0 HA LYS A 10 6.477 -10.998 9.974 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.128 -9.100 10.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.768 -8.230 9.002 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.623 -8.720 8.342 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.563 -9.970 7.551 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.072 -10.408 10.149 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.349 -10.662 8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.631 -12.224 9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.001 -12.787 9.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.343 -13.660 7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.483 -12.395 7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.110 -12.176 7.528 1.00 0.00 H new ATOM 165 N GLY A 11 7.357 -9.874 6.984 1.00 0.00 N ATOM 166 CA GLY A 11 7.585 -10.314 5.622 1.00 0.00 C ATOM 167 C GLY A 11 7.963 -9.120 4.759 1.00 0.00 C ATOM 168 O GLY A 11 8.330 -8.066 5.284 1.00 0.00 O ATOM 0 H GLY A 11 7.520 -8.878 7.133 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.380 -11.060 5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.688 -10.791 5.228 1.00 0.00 H new ATOM 172 N ASN A 12 7.858 -9.289 3.440 1.00 0.00 N ATOM 173 CA ASN A 12 8.220 -8.285 2.448 1.00 0.00 C ATOM 174 C ASN A 12 6.924 -7.714 1.894 1.00 0.00 C ATOM 175 O ASN A 12 6.091 -8.489 1.436 1.00 0.00 O ATOM 176 CB ASN A 12 9.071 -8.900 1.320 1.00 0.00 C ATOM 177 CG ASN A 12 10.156 -9.870 1.789 1.00 0.00 C ATOM 178 OD1 ASN A 12 10.457 -10.845 1.109 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.730 -9.650 2.968 1.00 0.00 N ATOM 0 H ASN A 12 7.509 -10.153 3.025 1.00 0.00 H new ATOM 0 HA ASN A 12 8.823 -7.501 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.410 -9.424 0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.543 -8.093 0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.434 -10.298 3.321 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.466 -8.833 3.519 1.00 0.00 H new ATOM 186 N VAL A 13 6.723 -6.400 1.987 1.00 0.00 N ATOM 187 CA VAL A 13 5.499 -5.750 1.529 1.00 0.00 C ATOM 188 C VAL A 13 5.650 -5.420 0.047 1.00 0.00 C ATOM 189 O VAL A 13 6.383 -4.484 -0.275 1.00 0.00 O ATOM 190 CB VAL A 13 5.279 -4.462 2.341 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.115 -3.631 1.784 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.998 -4.792 3.813 1.00 0.00 C ATOM 0 H VAL A 13 7.407 -5.756 2.383 1.00 0.00 H new ATOM 0 HA VAL A 13 4.641 -6.407 1.669 1.00 0.00 H new ATOM 0 HB VAL A 13 6.195 -3.876 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.991 -2.730 2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.328 -3.353 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.198 -4.219 1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.845 -3.868 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.103 -5.410 3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.846 -5.333 4.233 1.00 0.00 H new ATOM 202 N THR A 14 4.977 -6.128 -0.860 1.00 0.00 N ATOM 203 CA THR A 14 5.008 -5.737 -2.269 1.00 0.00 C ATOM 204 C THR A 14 4.400 -4.339 -2.447 1.00 0.00 C ATOM 205 O THR A 14 3.202 -4.161 -2.228 1.00 0.00 O ATOM 206 CB THR A 14 4.267 -6.776 -3.123 1.00 0.00 C ATOM 207 OG1 THR A 14 4.837 -8.047 -2.904 1.00 0.00 O ATOM 208 CG2 THR A 14 4.361 -6.453 -4.619 1.00 0.00 C ATOM 0 H THR A 14 4.417 -6.955 -0.652 1.00 0.00 H new ATOM 0 HA THR A 14 6.044 -5.699 -2.604 1.00 0.00 H new ATOM 0 HB THR A 14 3.217 -6.760 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.148 -8.663 -2.579 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.824 -7.211 -5.189 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.918 -5.475 -4.809 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.407 -6.443 -4.924 1.00 0.00 H new ATOM 216 N PHE A 15 5.210 -3.352 -2.852 1.00 0.00 N ATOM 217 CA PHE A 15 4.711 -2.070 -3.322 1.00 0.00 C ATOM 218 C PHE A 15 4.577 -2.105 -4.831 1.00 0.00 C ATOM 219 O PHE A 15 5.519 -2.479 -5.529 1.00 0.00 O ATOM 220 CB PHE A 15 5.701 -0.955 -3.038 1.00 0.00 C ATOM 221 CG PHE A 15 5.608 -0.305 -1.691 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.650 -1.092 -0.528 1.00 0.00 C ATOM 223 CD2 PHE A 15 5.818 1.080 -1.613 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.015 -0.513 0.694 1.00 0.00 C ATOM 225 CE2 PHE A 15 6.286 1.636 -0.422 1.00 0.00 C ATOM 226 CZ PHE A 15 6.421 0.829 0.720 1.00 0.00 C ATOM 0 H PHE A 15 6.227 -3.428 -2.860 1.00 0.00 H new ATOM 0 HA PHE A 15 3.763 -1.892 -2.815 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.708 -1.355 -3.155 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.574 -0.184 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.401 -2.142 -0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.619 1.710 -2.467 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.984 -1.093 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.544 2.684 -0.378 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.840 1.245 1.624 1.00 0.00 H new ATOM 236 N ASP A 16 3.448 -1.590 -5.299 1.00 0.00 N ATOM 237 CA ASP A 16 3.059 -1.561 -6.690 1.00 0.00 C ATOM 238 C ASP A 16 2.963 -0.092 -7.114 1.00 0.00 C ATOM 239 O ASP A 16 1.877 0.459 -7.267 1.00 0.00 O ATOM 240 CB ASP A 16 1.762 -2.387 -6.786 1.00 0.00 C ATOM 241 CG ASP A 16 2.044 -3.665 -7.559 1.00 0.00 C ATOM 242 OD1 ASP A 16 2.167 -3.553 -8.798 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.204 -4.704 -6.885 1.00 0.00 O ATOM 0 H ASP A 16 2.752 -1.164 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 16 3.768 -2.010 -7.386 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.392 -2.624 -5.788 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.984 -1.809 -7.285 1.00 0.00 H new ATOM 248 N HIS A 17 4.111 0.580 -7.224 1.00 0.00 N ATOM 249 CA HIS A 17 4.180 2.033 -7.365 1.00 0.00 C ATOM 250 C HIS A 17 3.498 2.461 -8.669 1.00 0.00 C ATOM 251 O HIS A 17 2.469 3.135 -8.660 1.00 0.00 O ATOM 252 CB HIS A 17 5.653 2.500 -7.285 1.00 0.00 C ATOM 253 CG HIS A 17 5.915 3.565 -6.250 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.933 3.566 -5.322 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.183 4.705 -6.054 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.800 4.680 -4.579 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.741 5.399 -4.978 1.00 0.00 N ATOM 0 H HIS A 17 5.025 0.126 -7.218 1.00 0.00 H new ATOM 0 HA HIS A 17 3.645 2.514 -6.547 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.283 1.638 -7.068 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.955 2.878 -8.262 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.324 5.014 -6.631 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.458 4.958 -3.769 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.410 6.276 -4.577 1.00 0.00 H new ATOM 265 N LYS A 18 4.072 2.026 -9.792 1.00 0.00 N ATOM 266 CA LYS A 18 3.553 2.238 -11.135 1.00 0.00 C ATOM 267 C LYS A 18 2.093 1.812 -11.194 1.00 0.00 C ATOM 268 O LYS A 18 1.237 2.595 -11.575 1.00 0.00 O ATOM 269 CB LYS A 18 4.469 1.559 -12.166 1.00 0.00 C ATOM 270 CG LYS A 18 3.783 0.777 -13.296 1.00 0.00 C ATOM 271 CD LYS A 18 3.836 -0.725 -12.981 1.00 0.00 C ATOM 272 CE LYS A 18 2.728 -1.554 -13.652 1.00 0.00 C ATOM 273 NZ LYS A 18 2.510 -1.203 -15.069 1.00 0.00 N ATOM 0 H LYS A 18 4.944 1.497 -9.786 1.00 0.00 H new ATOM 0 HA LYS A 18 3.561 3.296 -11.395 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.098 2.326 -12.618 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.131 0.876 -11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.748 1.101 -13.401 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.279 0.978 -14.246 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.805 -1.115 -13.293 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.771 -0.860 -11.901 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.983 -2.611 -13.582 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.797 -1.414 -13.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.067 -2.005 -15.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.886 -0.373 -15.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.423 -0.983 -15.517 1.00 0.00 H new ATOM 287 N ALA A 19 1.820 0.569 -10.818 1.00 0.00 N ATOM 288 CA ALA A 19 0.484 -0.003 -10.768 1.00 0.00 C ATOM 289 C ALA A 19 -0.527 0.937 -10.111 1.00 0.00 C ATOM 290 O ALA A 19 -1.478 1.367 -10.760 1.00 0.00 O ATOM 291 CB ALA A 19 0.568 -1.306 -10.003 1.00 0.00 C ATOM 0 H ALA A 19 2.546 -0.088 -10.531 1.00 0.00 H new ATOM 0 HA ALA A 19 0.130 -0.169 -11.786 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.421 -1.760 -9.948 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.251 -1.985 -10.514 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.935 -1.113 -8.995 1.00 0.00 H new ATOM 297 N HIS A 20 -0.347 1.286 -8.836 1.00 0.00 N ATOM 298 CA HIS A 20 -1.297 2.186 -8.196 1.00 0.00 C ATOM 299 C HIS A 20 -1.301 3.530 -8.933 1.00 0.00 C ATOM 300 O HIS A 20 -2.339 4.175 -9.058 1.00 0.00 O ATOM 301 CB HIS A 20 -1.008 2.357 -6.700 1.00 0.00 C ATOM 302 CG HIS A 20 -1.196 1.111 -5.863 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.208 0.210 -5.551 1.00 0.00 N ATOM 304 CD2 HIS A 20 -2.309 0.749 -5.147 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.714 -0.674 -4.680 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.991 -0.391 -4.395 1.00 0.00 N ATOM 0 H HIS A 20 0.422 0.970 -8.245 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.292 1.746 -8.262 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.019 2.704 -6.582 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.656 3.140 -6.308 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.744 0.213 -5.918 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.264 1.254 -5.160 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.164 -1.505 -4.263 1.00 0.00 H new ATOM 314 N ALA A 21 -0.152 3.953 -9.461 1.00 0.00 N ATOM 315 CA ALA A 21 -0.081 5.207 -10.203 1.00 0.00 C ATOM 316 C ALA A 21 -0.922 5.179 -11.494 1.00 0.00 C ATOM 317 O ALA A 21 -1.549 6.170 -11.847 1.00 0.00 O ATOM 318 CB ALA A 21 1.375 5.600 -10.464 1.00 0.00 C ATOM 0 H ALA A 21 0.732 3.450 -9.389 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.526 5.982 -9.579 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.405 6.538 -11.019 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.894 5.724 -9.514 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.864 4.819 -11.046 1.00 0.00 H new ATOM 324 N GLU A 22 -0.961 4.057 -12.211 1.00 0.00 N ATOM 325 CA GLU A 22 -1.725 3.930 -13.452 1.00 0.00 C ATOM 326 C GLU A 22 -3.202 3.692 -13.138 1.00 0.00 C ATOM 327 O GLU A 22 -4.074 4.262 -13.789 1.00 0.00 O ATOM 328 CB GLU A 22 -1.133 2.867 -14.404 1.00 0.00 C ATOM 329 CG GLU A 22 -1.063 1.466 -13.791 1.00 0.00 C ATOM 330 CD GLU A 22 -0.537 0.390 -14.720 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.610 0.533 -15.199 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.265 -0.617 -14.868 1.00 0.00 O ATOM 0 H GLU A 22 -0.462 3.207 -11.947 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.649 4.871 -13.996 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.736 2.828 -15.311 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.130 3.175 -14.701 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.428 1.504 -12.906 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.060 1.181 -13.456 1.00 0.00 H new ATOM 339 N LYS A 23 -3.491 2.834 -12.154 1.00 0.00 N ATOM 340 CA LYS A 23 -4.849 2.504 -11.769 1.00 0.00 C ATOM 341 C LYS A 23 -5.538 3.715 -11.134 1.00 0.00 C ATOM 342 O LYS A 23 -6.649 4.058 -11.533 1.00 0.00 O ATOM 343 CB LYS A 23 -4.846 1.276 -10.845 1.00 0.00 C ATOM 344 CG LYS A 23 -4.244 0.013 -11.487 1.00 0.00 C ATOM 345 CD LYS A 23 -5.045 -0.499 -12.686 1.00 0.00 C ATOM 346 CE LYS A 23 -4.476 -1.828 -13.214 1.00 0.00 C ATOM 347 NZ LYS A 23 -3.536 -1.665 -14.343 1.00 0.00 N ATOM 0 H LYS A 23 -2.779 2.352 -11.605 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.427 2.245 -12.656 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.285 1.515 -9.941 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.870 1.063 -10.537 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.224 0.227 -11.806 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.185 -0.775 -10.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.087 -0.636 -12.398 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.030 0.247 -13.481 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.966 -2.344 -12.400 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.301 -2.467 -13.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.193 -2.599 -14.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.023 -1.200 -15.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.730 -1.081 -14.042 1.00 0.00 H new ATOM 361 N LEU A 24 -4.903 4.353 -10.146 1.00 0.00 N ATOM 362 CA LEU A 24 -5.451 5.527 -9.491 1.00 0.00 C ATOM 363 C LEU A 24 -4.974 6.798 -10.196 1.00 0.00 C ATOM 364 O LEU A 24 -5.784 7.540 -10.746 1.00 0.00 O ATOM 365 CB LEU A 24 -5.022 5.583 -8.022 1.00 0.00 C ATOM 366 CG LEU A 24 -5.466 4.451 -7.086 1.00 0.00 C ATOM 367 CD1 LEU A 24 -6.954 4.562 -6.752 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.124 3.022 -7.508 1.00 0.00 C ATOM 0 H LEU A 24 -3.995 4.064 -9.783 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.538 5.461 -9.544 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.933 5.627 -7.996 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.389 6.521 -7.605 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.855 4.616 -6.199 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.240 3.747 -6.087 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.146 5.515 -6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.538 4.503 -7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.495 2.323 -6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.590 2.805 -8.469 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.043 2.918 -7.598 1.00 0.00 H new ATOM 380 N GLY A 25 -3.667 7.077 -10.130 1.00 0.00 N ATOM 381 CA GLY A 25 -3.112 8.358 -10.533 1.00 0.00 C ATOM 382 C GLY A 25 -1.813 8.614 -9.773 1.00 0.00 C ATOM 383 O GLY A 25 -0.728 8.356 -10.288 1.00 0.00 O ATOM 0 H GLY A 25 -2.969 6.414 -9.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.924 8.363 -11.607 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.827 9.156 -10.331 1.00 0.00 H new ATOM 387 N CYS A 26 -1.920 9.125 -8.543 1.00 0.00 N ATOM 388 CA CYS A 26 -0.781 9.545 -7.710 1.00 0.00 C ATOM 389 C CYS A 26 -1.313 10.133 -6.400 1.00 0.00 C ATOM 390 O CYS A 26 -0.954 9.710 -5.295 1.00 0.00 O ATOM 391 CB CYS A 26 0.074 10.580 -8.430 1.00 0.00 C ATOM 392 SG CYS A 26 1.792 10.527 -7.863 1.00 0.00 S ATOM 0 H CYS A 26 -2.821 9.263 -8.085 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.156 8.676 -7.506 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.038 10.400 -9.504 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.336 11.575 -8.260 1.00 0.00 H new ATOM 0 HG CYS A 26 2.487 11.421 -8.501 1.00 0.00 H new ATOM 397 N ASP A 27 -2.245 11.065 -6.602 1.00 0.00 N ATOM 398 CA ASP A 27 -3.202 11.662 -5.686 1.00 0.00 C ATOM 399 C ASP A 27 -3.577 10.703 -4.565 1.00 0.00 C ATOM 400 O ASP A 27 -3.574 11.065 -3.392 1.00 0.00 O ATOM 401 CB ASP A 27 -4.449 12.038 -6.515 1.00 0.00 C ATOM 402 CG ASP A 27 -5.101 10.864 -7.259 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.360 9.911 -7.614 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.331 10.933 -7.451 1.00 0.00 O ATOM 0 H ASP A 27 -2.355 11.466 -7.533 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.766 12.541 -5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.189 12.486 -5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.169 12.801 -7.242 1.00 0.00 H new ATOM 409 N ALA A 28 -3.882 9.470 -4.967 1.00 0.00 N ATOM 410 CA ALA A 28 -4.212 8.336 -4.130 1.00 0.00 C ATOM 411 C ALA A 28 -3.410 8.299 -2.834 1.00 0.00 C ATOM 412 O ALA A 28 -3.967 8.020 -1.773 1.00 0.00 O ATOM 413 CB ALA A 28 -3.937 7.073 -4.937 1.00 0.00 C ATOM 0 H ALA A 28 -3.904 9.229 -5.958 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.260 8.414 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.176 6.197 -4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.554 7.074 -5.836 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.885 7.043 -5.219 1.00 0.00 H new ATOM 419 N CYS A 29 -2.101 8.529 -2.946 1.00 0.00 N ATOM 420 CA CYS A 29 -1.171 8.429 -1.832 1.00 0.00 C ATOM 421 C CYS A 29 -0.407 9.738 -1.621 1.00 0.00 C ATOM 422 O CYS A 29 -0.118 10.091 -0.480 1.00 0.00 O ATOM 423 CB CYS A 29 -0.227 7.281 -2.070 1.00 0.00 C ATOM 424 SG CYS A 29 -1.117 5.719 -2.392 1.00 0.00 S ATOM 0 H CYS A 29 -1.656 8.793 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.737 8.242 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.418 7.512 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.420 7.157 -1.201 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.258 4.764 -2.592 1.00 0.00 H new ATOM 429 N HIS A 30 -0.053 10.454 -2.696 1.00 0.00 N ATOM 430 CA HIS A 30 0.735 11.676 -2.620 1.00 0.00 C ATOM 431 C HIS A 30 -0.070 12.830 -3.212 1.00 0.00 C ATOM 432 O HIS A 30 -0.380 12.797 -4.400 1.00 0.00 O ATOM 433 CB HIS A 30 2.033 11.520 -3.417 1.00 0.00 C ATOM 434 CG HIS A 30 2.888 10.343 -3.032 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.779 10.275 -1.986 1.00 0.00 N ATOM 436 CD2 HIS A 30 3.138 9.280 -3.842 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.544 9.179 -2.181 1.00 0.00 C ATOM 438 NE2 HIS A 30 4.196 8.552 -3.312 1.00 0.00 N ATOM 0 H HIS A 30 -0.311 10.193 -3.648 1.00 0.00 H new ATOM 0 HA HIS A 30 0.975 11.877 -1.576 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.782 11.435 -4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.623 12.429 -3.301 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.849 10.931 -1.208 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.602 9.041 -4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.329 8.853 -1.515 1.00 0.00 H new ATOM 446 N GLU A 31 -0.352 13.858 -2.410 1.00 0.00 N ATOM 447 CA GLU A 31 -1.008 15.071 -2.873 1.00 0.00 C ATOM 448 C GLU A 31 -0.008 15.968 -3.618 1.00 0.00 C ATOM 449 O GLU A 31 0.469 15.629 -4.697 1.00 0.00 O ATOM 450 CB GLU A 31 -1.649 15.788 -1.672 1.00 0.00 C ATOM 451 CG GLU A 31 -2.751 14.958 -1.020 1.00 0.00 C ATOM 452 CD GLU A 31 -3.445 15.727 0.100 1.00 0.00 C ATOM 453 OE1 GLU A 31 -2.866 16.746 0.536 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.545 15.285 0.495 1.00 0.00 O ATOM 0 H GLU A 31 -0.128 13.867 -1.415 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.798 14.822 -3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.880 16.011 -0.932 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.062 16.742 -2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.484 14.670 -1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.326 14.037 -0.621 1.00 0.00 H new ATOM 461 N GLY A 32 0.303 17.130 -3.036 1.00 0.00 N ATOM 462 CA GLY A 32 1.073 18.196 -3.666 1.00 0.00 C ATOM 463 C GLY A 32 2.390 17.725 -4.283 1.00 0.00 C ATOM 464 O GLY A 32 2.751 18.166 -5.371 1.00 0.00 O ATOM 0 H GLY A 32 0.015 17.357 -2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.465 18.661 -4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.285 18.966 -2.924 1.00 0.00 H new ATOM 468 N THR A 33 3.128 16.862 -3.582 1.00 0.00 N ATOM 469 CA THR A 33 4.385 16.311 -4.066 1.00 0.00 C ATOM 470 C THR A 33 4.688 15.037 -3.264 1.00 0.00 C ATOM 471 O THR A 33 4.277 14.959 -2.105 1.00 0.00 O ATOM 472 CB THR A 33 5.497 17.372 -3.954 1.00 0.00 C ATOM 473 OG1 THR A 33 6.689 16.895 -4.538 1.00 0.00 O ATOM 474 CG2 THR A 33 5.783 17.793 -2.506 1.00 0.00 C ATOM 0 H THR A 33 2.864 16.526 -2.656 1.00 0.00 H new ATOM 0 HA THR A 33 4.322 16.041 -5.120 1.00 0.00 H new ATOM 0 HB THR A 33 5.135 18.251 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.387 17.579 -4.462 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.575 18.542 -2.494 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.880 18.214 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.098 16.923 -1.930 1.00 0.00 H new ATOM 482 N PRO A 34 5.361 14.025 -3.838 1.00 0.00 N ATOM 483 CA PRO A 34 5.851 12.888 -3.080 1.00 0.00 C ATOM 484 C PRO A 34 7.108 13.276 -2.311 1.00 0.00 C ATOM 485 O PRO A 34 7.952 14.003 -2.831 1.00 0.00 O ATOM 486 CB PRO A 34 6.211 11.799 -4.084 1.00 0.00 C ATOM 487 CG PRO A 34 6.065 12.446 -5.453 1.00 0.00 C ATOM 488 CD PRO A 34 5.789 13.927 -5.219 1.00 0.00 C ATOM 0 HA PRO A 34 5.094 12.550 -2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.228 11.440 -3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.550 10.938 -3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.972 12.311 -6.042 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.251 11.986 -6.012 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.682 14.526 -5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.018 14.295 -5.896 1.00 0.00 H new ATOM 496 N ALA A 35 7.272 12.728 -1.108 1.00 0.00 N ATOM 497 CA ALA A 35 8.494 12.874 -0.334 1.00 0.00 C ATOM 498 C ALA A 35 8.499 11.799 0.751 1.00 0.00 C ATOM 499 O ALA A 35 8.644 12.094 1.935 1.00 0.00 O ATOM 500 CB ALA A 35 8.562 14.296 0.226 1.00 0.00 C ATOM 0 H ALA A 35 6.556 12.169 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 35 9.385 12.733 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.476 14.414 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.560 15.011 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.698 14.477 0.866 1.00 0.00 H new ATOM 506 N LYS A 36 8.294 10.552 0.312 1.00 0.00 N ATOM 507 CA LYS A 36 7.955 9.407 1.150 1.00 0.00 C ATOM 508 C LYS A 36 6.582 9.570 1.807 1.00 0.00 C ATOM 509 O LYS A 36 5.976 10.637 1.717 1.00 0.00 O ATOM 510 CB LYS A 36 9.043 9.104 2.191 1.00 0.00 C ATOM 511 CG LYS A 36 10.409 8.843 1.538 1.00 0.00 C ATOM 512 CD LYS A 36 11.362 8.021 2.421 1.00 0.00 C ATOM 513 CE LYS A 36 10.688 6.681 2.731 1.00 0.00 C ATOM 514 NZ LYS A 36 11.585 5.596 3.152 1.00 0.00 N ATOM 0 H LYS A 36 8.364 10.308 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 36 7.900 8.543 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.126 9.942 2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.750 8.234 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.258 8.319 0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.878 9.798 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.311 7.860 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.584 8.558 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.949 6.841 3.516 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.146 6.355 1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.399 4.749 2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.573 5.892 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.418 5.377 4.155 1.00 0.00 H new ATOM 528 N ILE A 37 6.086 8.503 2.449 1.00 0.00 N ATOM 529 CA ILE A 37 4.951 8.642 3.378 1.00 0.00 C ATOM 530 C ILE A 37 5.030 7.826 4.674 1.00 0.00 C ATOM 531 O ILE A 37 4.230 8.077 5.574 1.00 0.00 O ATOM 532 CB ILE A 37 3.568 8.527 2.694 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.664 7.941 1.282 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.864 9.892 2.687 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.300 7.622 0.676 1.00 0.00 C ATOM 0 H ILE A 37 6.442 7.553 2.347 1.00 0.00 H new ATOM 0 HA ILE A 37 5.057 9.674 3.713 1.00 0.00 H new ATOM 0 HB ILE A 37 2.968 7.828 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.187 8.647 0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.264 7.032 1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.892 9.798 2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.727 10.236 3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.473 10.613 2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.434 7.210 -0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.785 6.894 1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.706 8.534 0.616 1.00 0.00 H new ATOM 547 N ALA A 38 5.986 6.905 4.815 1.00 0.00 N ATOM 548 CA ALA A 38 6.295 6.213 6.062 1.00 0.00 C ATOM 549 C ALA A 38 5.268 5.119 6.326 1.00 0.00 C ATOM 550 O ALA A 38 4.466 5.169 7.267 1.00 0.00 O ATOM 551 CB ALA A 38 6.516 7.187 7.217 1.00 0.00 C ATOM 0 H ALA A 38 6.582 6.614 4.040 1.00 0.00 H new ATOM 0 HA ALA A 38 7.254 5.703 5.965 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.743 6.629 8.125 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.349 7.849 6.980 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.614 7.779 7.371 1.00 0.00 H new ATOM 557 N ILE A 39 5.290 4.122 5.443 1.00 0.00 N ATOM 558 CA ILE A 39 4.440 2.953 5.577 1.00 0.00 C ATOM 559 C ILE A 39 4.977 2.012 6.647 1.00 0.00 C ATOM 560 O ILE A 39 5.791 1.130 6.388 1.00 0.00 O ATOM 561 CB ILE A 39 4.220 2.298 4.218 1.00 0.00 C ATOM 562 CG1 ILE A 39 3.449 3.290 3.351 1.00 0.00 C ATOM 563 CG2 ILE A 39 3.463 0.972 4.300 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.018 3.656 3.771 1.00 0.00 C ATOM 0 H ILE A 39 5.895 4.107 4.622 1.00 0.00 H new ATOM 0 HA ILE A 39 3.453 3.254 5.927 1.00 0.00 H new ATOM 0 HB ILE A 39 5.193 2.057 3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.029 4.212 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.407 2.887 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.341 0.560 3.298 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.025 0.269 4.915 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.482 1.140 4.745 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.601 4.369 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.402 2.757 3.787 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.034 4.103 4.765 1.00 0.00 H new ATOM 576 N ASP A 40 4.424 2.205 7.840 1.00 0.00 N ATOM 577 CA ASP A 40 4.554 1.339 8.999 1.00 0.00 C ATOM 578 C ASP A 40 3.178 0.724 9.239 1.00 0.00 C ATOM 579 O ASP A 40 2.174 1.282 8.792 1.00 0.00 O ATOM 580 CB ASP A 40 4.909 2.148 10.253 1.00 0.00 C ATOM 581 CG ASP A 40 5.950 3.241 10.080 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.042 2.958 9.551 1.00 0.00 O ATOM 583 OD2 ASP A 40 5.619 4.360 10.533 1.00 0.00 O ATOM 0 H ASP A 40 3.840 3.019 8.031 1.00 0.00 H new ATOM 0 HA ASP A 40 5.334 0.599 8.817 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.996 2.604 10.635 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.264 1.456 11.017 1.00 0.00 H new ATOM 588 N LYS A 41 3.104 -0.363 10.007 1.00 0.00 N ATOM 589 CA LYS A 41 1.868 -1.050 10.358 1.00 0.00 C ATOM 590 C LYS A 41 0.830 -0.066 10.895 1.00 0.00 C ATOM 591 O LYS A 41 -0.328 -0.102 10.480 1.00 0.00 O ATOM 592 CB LYS A 41 2.204 -2.182 11.334 1.00 0.00 C ATOM 593 CG LYS A 41 1.001 -2.984 11.852 1.00 0.00 C ATOM 594 CD LYS A 41 0.655 -2.615 13.300 1.00 0.00 C ATOM 595 CE LYS A 41 1.659 -3.260 14.273 1.00 0.00 C ATOM 596 NZ LYS A 41 1.577 -2.681 15.629 1.00 0.00 N ATOM 0 H LYS A 41 3.931 -0.801 10.413 1.00 0.00 H new ATOM 0 HA LYS A 41 1.409 -1.495 9.475 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.893 -2.869 10.843 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.731 -1.758 12.188 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.138 -2.799 11.213 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.220 -4.050 11.790 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.668 -1.532 13.419 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.355 -2.949 13.536 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.472 -4.332 14.326 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.670 -3.132 13.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.271 -3.147 16.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.781 -1.662 15.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.621 -2.826 16.011 1.00 0.00 H new ATOM 610 N LYS A 42 1.256 0.831 11.791 1.00 0.00 N ATOM 611 CA LYS A 42 0.416 1.891 12.344 1.00 0.00 C ATOM 612 C LYS A 42 -0.318 2.694 11.260 1.00 0.00 C ATOM 613 O LYS A 42 -1.430 3.164 11.493 1.00 0.00 O ATOM 614 CB LYS A 42 1.227 2.814 13.274 1.00 0.00 C ATOM 615 CG LYS A 42 2.531 3.339 12.651 1.00 0.00 C ATOM 616 CD LYS A 42 3.125 4.515 13.445 1.00 0.00 C ATOM 617 CE LYS A 42 3.025 5.837 12.664 1.00 0.00 C ATOM 618 NZ LYS A 42 4.079 5.976 11.634 1.00 0.00 N ATOM 0 H LYS A 42 2.209 0.838 12.156 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.355 1.401 12.939 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.605 3.663 13.559 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.466 2.272 14.189 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.260 2.530 12.604 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.340 3.656 11.626 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.601 4.614 14.396 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.170 4.307 13.676 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.047 5.899 12.187 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.093 6.672 13.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.789 6.665 11.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.536 5.055 11.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.653 6.305 10.744 1.00 0.00 H new ATOM 632 N SER A 43 0.299 2.867 10.088 1.00 0.00 N ATOM 633 CA SER A 43 -0.312 3.507 8.940 1.00 0.00 C ATOM 634 C SER A 43 -1.087 2.441 8.152 1.00 0.00 C ATOM 635 O SER A 43 -2.316 2.473 8.068 1.00 0.00 O ATOM 636 CB SER A 43 0.792 4.176 8.096 1.00 0.00 C ATOM 637 OG SER A 43 1.739 4.856 8.909 1.00 0.00 O ATOM 0 H SER A 43 1.255 2.557 9.916 1.00 0.00 H new ATOM 0 HA SER A 43 -1.014 4.286 9.238 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.302 3.420 7.499 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.339 4.881 7.398 1.00 0.00 H new ATOM 0 HG SER A 43 2.575 4.971 8.411 1.00 0.00 H new ATOM 643 N ALA A 44 -0.330 1.486 7.600 1.00 0.00 N ATOM 644 CA ALA A 44 -0.731 0.431 6.684 1.00 0.00 C ATOM 645 C ALA A 44 -2.023 -0.257 7.095 1.00 0.00 C ATOM 646 O ALA A 44 -2.975 -0.316 6.316 1.00 0.00 O ATOM 647 CB ALA A 44 0.394 -0.597 6.600 1.00 0.00 C ATOM 0 H ALA A 44 0.667 1.434 7.807 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.918 0.890 5.713 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.107 -1.395 5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.301 -0.115 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.579 -1.016 7.589 1.00 0.00 H new ATOM 653 N HIS A 45 -2.019 -0.811 8.305 1.00 0.00 N ATOM 654 CA HIS A 45 -3.099 -1.636 8.810 1.00 0.00 C ATOM 655 C HIS A 45 -4.265 -0.791 9.311 1.00 0.00 C ATOM 656 O HIS A 45 -5.353 -1.331 9.504 1.00 0.00 O ATOM 657 CB HIS A 45 -2.570 -2.565 9.907 1.00 0.00 C ATOM 658 CG HIS A 45 -2.027 -3.864 9.369 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.746 -5.031 9.359 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.816 -4.114 8.765 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.985 -5.962 8.776 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.795 -5.467 8.395 1.00 0.00 N ATOM 0 H HIS A 45 -1.252 -0.694 8.967 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.482 -2.244 7.990 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.785 -2.052 10.462 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.373 -2.778 10.613 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -3.687 -5.164 9.728 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.024 -3.397 8.605 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.289 -6.988 8.629 1.00 0.00 H new ATOM 670 N LYS A 46 -4.049 0.510 9.533 1.00 0.00 N ATOM 671 CA LYS A 46 -5.098 1.397 9.995 1.00 0.00 C ATOM 672 C LYS A 46 -5.790 1.969 8.761 1.00 0.00 C ATOM 673 O LYS A 46 -6.879 1.517 8.415 1.00 0.00 O ATOM 674 CB LYS A 46 -4.497 2.446 10.943 1.00 0.00 C ATOM 675 CG LYS A 46 -5.559 3.314 11.640 1.00 0.00 C ATOM 676 CD LYS A 46 -5.688 4.707 11.015 1.00 0.00 C ATOM 677 CE LYS A 46 -4.505 5.626 11.351 1.00 0.00 C ATOM 678 NZ LYS A 46 -4.618 6.917 10.646 1.00 0.00 N ATOM 0 H LYS A 46 -3.147 0.965 9.396 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.859 0.884 10.582 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.897 1.941 11.700 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.823 3.091 10.380 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.524 2.808 11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.304 3.416 12.695 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.768 4.608 9.932 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.611 5.171 11.362 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.468 5.798 12.427 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.571 5.137 11.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.806 7.519 10.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.629 6.752 9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.499 7.392 10.930 1.00 0.00 H new ATOM 692 N ASP A 47 -5.139 2.918 8.079 1.00 0.00 N ATOM 693 CA ASP A 47 -5.695 3.608 6.930 1.00 0.00 C ATOM 694 C ASP A 47 -4.568 4.037 6.005 1.00 0.00 C ATOM 695 O ASP A 47 -4.280 5.222 5.849 1.00 0.00 O ATOM 696 CB ASP A 47 -6.600 4.785 7.317 1.00 0.00 C ATOM 697 CG ASP A 47 -7.920 4.342 7.938 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.694 3.662 7.224 1.00 0.00 O ATOM 699 OD2 ASP A 47 -8.117 4.700 9.120 1.00 0.00 O ATOM 0 H ASP A 47 -4.197 3.226 8.321 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.345 2.911 6.401 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.071 5.427 8.021 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.805 5.385 6.431 1.00 0.00 H new ATOM 704 N ALA A 48 -3.963 3.045 5.360 1.00 0.00 N ATOM 705 CA ALA A 48 -3.280 3.239 4.099 1.00 0.00 C ATOM 706 C ALA A 48 -3.584 2.015 3.243 1.00 0.00 C ATOM 707 O ALA A 48 -4.553 2.011 2.486 1.00 0.00 O ATOM 708 CB ALA A 48 -1.786 3.515 4.321 1.00 0.00 C ATOM 0 H ALA A 48 -3.936 2.085 5.703 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.632 4.124 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.295 3.657 3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.668 4.415 4.925 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.333 2.669 4.838 1.00 0.00 H new ATOM 714 N CYS A 49 -2.800 0.951 3.401 1.00 0.00 N ATOM 715 CA CYS A 49 -2.932 -0.236 2.573 1.00 0.00 C ATOM 716 C CYS A 49 -4.242 -0.962 2.882 1.00 0.00 C ATOM 717 O CYS A 49 -5.107 -1.129 2.023 1.00 0.00 O ATOM 718 CB CYS A 49 -1.737 -1.141 2.747 1.00 0.00 C ATOM 719 SG CYS A 49 -0.118 -0.305 2.796 1.00 0.00 S ATOM 0 H CYS A 49 -2.062 0.891 4.102 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.963 0.068 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.863 -1.706 3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.729 -1.863 1.931 1.00 0.00 H new ATOM 0 HG CYS A 49 0.822 -1.189 2.951 1.00 0.00 H new ATOM 724 N LYS A 50 -4.425 -1.383 4.136 1.00 0.00 N ATOM 725 CA LYS A 50 -5.500 -2.284 4.535 1.00 0.00 C ATOM 726 C LYS A 50 -6.810 -1.509 4.748 1.00 0.00 C ATOM 727 O LYS A 50 -7.584 -1.810 5.661 1.00 0.00 O ATOM 728 CB LYS A 50 -5.023 -3.087 5.766 1.00 0.00 C ATOM 729 CG LYS A 50 -5.236 -4.605 5.667 1.00 0.00 C ATOM 730 CD LYS A 50 -6.662 -5.045 6.016 1.00 0.00 C ATOM 731 CE LYS A 50 -6.759 -6.573 5.867 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.021 -7.122 6.402 1.00 0.00 N ATOM 0 H LYS A 50 -3.822 -1.102 4.909 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.730 -3.001 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -3.962 -2.893 5.920 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.546 -2.718 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.001 -4.932 4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.536 -5.107 6.335 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.910 -4.749 7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.380 -4.555 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.671 -6.837 4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.919 -7.038 6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.032 -8.154 6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.096 -6.897 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.825 -6.702 5.894 1.00 0.00 H new ATOM 746 N THR A 51 -7.088 -0.527 3.882 1.00 0.00 N ATOM 747 CA THR A 51 -8.306 0.268 3.931 1.00 0.00 C ATOM 748 C THR A 51 -8.895 0.532 2.553 1.00 0.00 C ATOM 749 O THR A 51 -10.088 0.311 2.356 1.00 0.00 O ATOM 750 CB THR A 51 -8.180 1.475 4.870 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.316 1.541 5.718 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.970 2.799 4.122 1.00 0.00 C ATOM 0 H THR A 51 -6.462 -0.264 3.121 1.00 0.00 H new ATOM 0 HA THR A 51 -9.080 -0.334 4.407 1.00 0.00 H new ATOM 0 HB THR A 51 -7.284 1.328 5.473 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.203 2.273 6.360 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.888 3.614 4.841 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.055 2.742 3.532 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.817 2.982 3.461 1.00 0.00 H new ATOM 760 N CYS A 52 -8.072 0.915 1.579 1.00 0.00 N ATOM 761 CA CYS A 52 -8.531 0.932 0.201 1.00 0.00 C ATOM 762 C CYS A 52 -9.062 -0.441 -0.198 1.00 0.00 C ATOM 763 O CYS A 52 -10.148 -0.549 -0.769 1.00 0.00 O ATOM 764 CB CYS A 52 -7.403 1.310 -0.706 1.00 0.00 C ATOM 765 SG CYS A 52 -7.358 3.099 -0.999 1.00 0.00 S ATOM 0 H CYS A 52 -7.106 1.211 1.717 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.333 1.665 0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.458 0.988 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.508 0.787 -1.657 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.365 3.385 -1.788 1.00 0.00 H new ATOM 770 N HIS A 53 -8.304 -1.504 0.086 1.00 0.00 N ATOM 771 CA HIS A 53 -8.647 -2.822 -0.424 1.00 0.00 C ATOM 772 C HIS A 53 -9.798 -3.482 0.371 1.00 0.00 C ATOM 773 O HIS A 53 -9.677 -4.643 0.758 1.00 0.00 O ATOM 774 CB HIS A 53 -7.426 -3.758 -0.428 1.00 0.00 C ATOM 775 CG HIS A 53 -6.063 -3.285 -0.878 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.923 -3.964 -0.526 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.696 -2.297 -1.764 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.899 -3.395 -1.172 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.307 -2.382 -1.940 1.00 0.00 N ATOM 0 H HIS A 53 -7.461 -1.473 0.659 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.986 -2.669 -1.449 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.311 -4.130 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.686 -4.613 -1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.357 -1.586 -2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.871 -3.715 -1.083 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.726 -1.790 -2.534 1.00 0.00 H new ATOM 787 N LYS A 54 -10.910 -2.780 0.622 1.00 0.00 N ATOM 788 CA LYS A 54 -12.162 -3.363 1.107 1.00 0.00 C ATOM 789 C LYS A 54 -13.220 -3.230 -0.001 1.00 0.00 C ATOM 790 O LYS A 54 -14.324 -2.751 0.246 1.00 0.00 O ATOM 791 CB LYS A 54 -12.633 -2.679 2.411 1.00 0.00 C ATOM 792 CG LYS A 54 -11.904 -3.090 3.707 1.00 0.00 C ATOM 793 CD LYS A 54 -11.014 -1.983 4.298 1.00 0.00 C ATOM 794 CE LYS A 54 -10.968 -2.000 5.844 1.00 0.00 C ATOM 795 NZ LYS A 54 -10.052 -0.992 6.446 1.00 0.00 N ATOM 0 H LYS A 54 -10.963 -1.770 0.490 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.006 -4.416 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.528 -1.601 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.696 -2.883 2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.644 -3.384 4.451 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.290 -3.967 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.002 -2.093 3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.380 -1.013 3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.975 -1.832 6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.663 -2.993 6.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.252 -0.905 7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.066 -1.295 6.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.198 -0.071 5.985 1.00 0.00 H new ATOM 809 N SER A 55 -12.893 -3.643 -1.229 1.00 0.00 N ATOM 810 CA SER A 55 -13.824 -3.598 -2.356 1.00 0.00 C ATOM 811 C SER A 55 -13.239 -4.359 -3.546 1.00 0.00 C ATOM 812 O SER A 55 -13.835 -5.317 -4.029 1.00 0.00 O ATOM 813 CB SER A 55 -14.158 -2.141 -2.730 1.00 0.00 C ATOM 814 OG SER A 55 -15.028 -2.091 -3.842 1.00 0.00 O ATOM 0 H SER A 55 -11.975 -4.018 -1.468 1.00 0.00 H new ATOM 0 HA SER A 55 -14.756 -4.082 -2.065 1.00 0.00 H new ATOM 0 HB2 SER A 55 -14.620 -1.640 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.239 -1.600 -2.958 1.00 0.00 H new ATOM 0 HG SER A 55 -15.227 -1.156 -4.060 1.00 0.00 H new ATOM 820 N ASN A 56 -12.067 -3.915 -4.012 1.00 0.00 N ATOM 821 CA ASN A 56 -11.413 -4.427 -5.214 1.00 0.00 C ATOM 822 C ASN A 56 -11.270 -5.950 -5.222 1.00 0.00 C ATOM 823 O ASN A 56 -11.581 -6.587 -6.225 1.00 0.00 O ATOM 824 CB ASN A 56 -10.062 -3.729 -5.443 1.00 0.00 C ATOM 825 CG ASN A 56 -9.073 -3.819 -4.279 1.00 0.00 C ATOM 826 OD1 ASN A 56 -9.366 -4.370 -3.219 1.00 0.00 O ATOM 827 ND2 ASN A 56 -7.899 -3.224 -4.462 1.00 0.00 N ATOM 0 H ASN A 56 -11.538 -3.174 -3.552 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.069 -4.188 -6.051 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.595 -4.160 -6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.248 -2.677 -5.660 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.209 -3.215 -3.711 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.688 -2.776 -5.354 1.00 0.00 H new ATOM 834 N ASN A 57 -10.791 -6.531 -4.120 1.00 0.00 N ATOM 835 CA ASN A 57 -10.640 -7.969 -3.959 1.00 0.00 C ATOM 836 C ASN A 57 -11.256 -8.387 -2.625 1.00 0.00 C ATOM 837 O ASN A 57 -11.339 -7.581 -1.698 1.00 0.00 O ATOM 838 CB ASN A 57 -9.152 -8.337 -4.043 1.00 0.00 C ATOM 839 CG ASN A 57 -8.912 -9.846 -4.102 1.00 0.00 C ATOM 840 OD1 ASN A 57 -9.841 -10.636 -4.244 1.00 0.00 O ATOM 841 ND2 ASN A 57 -7.653 -10.262 -4.005 1.00 0.00 N ATOM 0 H ASN A 57 -10.493 -6.000 -3.302 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.160 -8.503 -4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.717 -7.871 -4.927 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.632 -7.926 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.440 -11.259 -4.048 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.900 -9.584 -3.888 1.00 0.00 H new ATOM 848 N GLY A 58 -11.696 -9.642 -2.527 1.00 0.00 N ATOM 849 CA GLY A 58 -12.253 -10.188 -1.304 1.00 0.00 C ATOM 850 C GLY A 58 -11.140 -10.348 -0.266 1.00 0.00 C ATOM 851 O GLY A 58 -10.052 -10.810 -0.613 1.00 0.00 O ATOM 0 H GLY A 58 -11.673 -10.306 -3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -13.032 -9.529 -0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -12.721 -11.152 -1.503 1.00 0.00 H new ATOM 855 N PRO A 59 -11.368 -9.972 1.003 1.00 0.00 N ATOM 856 CA PRO A 59 -10.373 -10.149 2.043 1.00 0.00 C ATOM 857 C PRO A 59 -10.136 -11.638 2.306 1.00 0.00 C ATOM 858 O PRO A 59 -10.958 -12.492 1.978 1.00 0.00 O ATOM 859 CB PRO A 59 -10.906 -9.385 3.258 1.00 0.00 C ATOM 860 CG PRO A 59 -12.422 -9.422 3.060 1.00 0.00 C ATOM 861 CD PRO A 59 -12.584 -9.386 1.539 1.00 0.00 C ATOM 0 HA PRO A 59 -9.394 -9.757 1.767 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.611 -9.861 4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.529 -8.363 3.287 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.861 -10.323 3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.910 -8.571 3.536 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -13.462 -9.950 1.225 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.717 -8.364 1.183 1.00 0.00 H new ATOM 869 N THR A 60 -8.960 -11.953 2.849 1.00 0.00 N ATOM 870 CA THR A 60 -8.422 -13.309 2.836 1.00 0.00 C ATOM 871 C THR A 60 -7.418 -13.434 3.994 1.00 0.00 C ATOM 872 O THR A 60 -6.361 -14.054 3.917 1.00 0.00 O ATOM 873 CB THR A 60 -7.945 -13.585 1.385 1.00 0.00 C ATOM 874 OG1 THR A 60 -8.843 -14.498 0.794 1.00 0.00 O ATOM 875 CG2 THR A 60 -6.502 -14.033 1.145 1.00 0.00 C ATOM 0 H THR A 60 -8.355 -11.273 3.310 1.00 0.00 H new ATOM 0 HA THR A 60 -9.130 -14.111 3.043 1.00 0.00 H new ATOM 0 HB THR A 60 -7.944 -12.599 0.921 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.763 -14.202 0.954 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.340 -14.180 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 60 -5.818 -13.269 1.514 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.319 -14.969 1.672 1.00 0.00 H new ATOM 883 N LYS A 61 -7.783 -12.808 5.118 1.00 0.00 N ATOM 884 CA LYS A 61 -6.901 -12.497 6.226 1.00 0.00 C ATOM 885 C LYS A 61 -5.693 -11.684 5.748 1.00 0.00 C ATOM 886 O LYS A 61 -5.709 -10.458 5.869 1.00 0.00 O ATOM 887 CB LYS A 61 -6.526 -13.751 7.031 1.00 0.00 C ATOM 888 CG LYS A 61 -7.765 -14.580 7.405 1.00 0.00 C ATOM 889 CD LYS A 61 -7.561 -15.167 8.806 1.00 0.00 C ATOM 890 CE LYS A 61 -8.649 -16.168 9.225 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.519 -17.469 8.535 1.00 0.00 N ATOM 0 H LYS A 61 -8.741 -12.496 5.278 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.440 -11.861 6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.840 -14.365 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.998 -13.456 7.938 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.658 -13.955 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.918 -15.379 6.679 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.591 -15.662 8.844 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.532 -14.353 9.530 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.598 -16.325 10.302 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.630 -15.744 9.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.276 -18.108 8.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.595 -17.326 7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.595 -17.890 8.759 1.00 0.00 H new ATOM 905 N CYS A 62 -4.677 -12.365 5.209 1.00 0.00 N ATOM 906 CA CYS A 62 -3.369 -11.816 4.883 1.00 0.00 C ATOM 907 C CYS A 62 -3.023 -12.061 3.412 1.00 0.00 C ATOM 908 O CYS A 62 -3.902 -12.007 2.557 1.00 0.00 O ATOM 909 CB CYS A 62 -2.319 -12.362 5.833 1.00 0.00 C ATOM 910 SG CYS A 62 -2.864 -12.460 7.562 1.00 0.00 S ATOM 0 H CYS A 62 -4.753 -13.356 4.980 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.392 -10.734 5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.024 -13.357 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.432 -11.732 5.778 1.00 0.00 H new ATOM 0 HG CYS A 62 -1.902 -12.939 8.294 1.00 0.00 H new ATOM 915 N GLY A 63 -1.744 -12.283 3.094 1.00 0.00 N ATOM 916 CA GLY A 63 -1.305 -12.755 1.785 1.00 0.00 C ATOM 917 C GLY A 63 -1.179 -11.616 0.777 1.00 0.00 C ATOM 918 O GLY A 63 -0.172 -11.509 0.086 1.00 0.00 O ATOM 0 H GLY A 63 -0.977 -12.137 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.343 -13.258 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.013 -13.494 1.410 1.00 0.00 H new ATOM 922 N GLY A 64 -2.203 -10.761 0.713 1.00 0.00 N ATOM 923 CA GLY A 64 -2.322 -9.635 -0.205 1.00 0.00 C ATOM 924 C GLY A 64 -1.017 -8.878 -0.466 1.00 0.00 C ATOM 925 O GLY A 64 -0.741 -8.498 -1.601 1.00 0.00 O ATOM 0 H GLY A 64 -3.009 -10.843 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.711 -9.999 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.058 -8.936 0.193 1.00 0.00 H new ATOM 929 N CYS A 65 -0.256 -8.604 0.597 1.00 0.00 N ATOM 930 CA CYS A 65 0.848 -7.647 0.579 1.00 0.00 C ATOM 931 C CYS A 65 2.152 -8.293 1.053 1.00 0.00 C ATOM 932 O CYS A 65 3.195 -8.090 0.434 1.00 0.00 O ATOM 933 CB CYS A 65 0.475 -6.467 1.436 1.00 0.00 C ATOM 934 SG CYS A 65 -1.224 -5.912 1.051 1.00 0.00 S ATOM 0 H CYS A 65 -0.393 -9.048 1.505 1.00 0.00 H new ATOM 0 HA CYS A 65 1.022 -7.311 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.546 -6.738 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.178 -5.651 1.268 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.529 -4.895 1.801 1.00 0.00 H new ATOM 939 N HIS A 66 2.092 -9.048 2.160 1.00 0.00 N ATOM 940 CA HIS A 66 3.219 -9.808 2.683 1.00 0.00 C ATOM 941 C HIS A 66 3.304 -11.149 1.968 1.00 0.00 C ATOM 942 O HIS A 66 2.369 -11.940 2.081 1.00 0.00 O ATOM 943 CB HIS A 66 3.052 -10.116 4.177 1.00 0.00 C ATOM 944 CG HIS A 66 2.879 -8.922 5.061 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.853 -8.030 5.437 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.727 -8.579 5.702 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.274 -7.153 6.278 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.977 -7.448 6.463 1.00 0.00 N ATOM 0 H HIS A 66 1.244 -9.144 2.719 1.00 0.00 H new ATOM 0 HA HIS A 66 4.112 -9.203 2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.188 -10.768 4.302 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.925 -10.675 4.516 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.783 -9.098 5.630 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.785 -6.322 6.742 1.00 0.00 H new ATOM 0 HE2 HIS A 66 1.310 -6.942 7.046 1.00 0.00 H new ATOM 956 N ILE A 67 4.443 -11.469 1.352 1.00 0.00 N ATOM 957 CA ILE A 67 4.648 -12.802 0.776 1.00 0.00 C ATOM 958 C ILE A 67 5.271 -13.731 1.826 1.00 0.00 C ATOM 959 O ILE A 67 6.222 -14.461 1.551 1.00 0.00 O ATOM 960 CB ILE A 67 5.453 -12.757 -0.540 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.124 -11.525 -1.400 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.117 -14.016 -1.350 1.00 0.00 C ATOM 963 CD1 ILE A 67 6.000 -10.327 -1.021 1.00 0.00 C ATOM 0 H ILE A 67 5.231 -10.832 1.239 1.00 0.00 H new ATOM 0 HA ILE A 67 3.677 -13.212 0.499 1.00 0.00 H new ATOM 0 HB ILE A 67 6.510 -12.703 -0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.270 -11.765 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 67 4.073 -11.263 -1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.675 -14.006 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.388 -14.902 -0.775 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.049 -14.036 -1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 67 5.741 -9.474 -1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 67 5.834 -10.072 0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 67 7.049 -10.582 -1.170 1.00 0.00 H new ATOM 975 N LYS A 68 4.748 -13.684 3.052 1.00 0.00 N ATOM 976 CA LYS A 68 5.237 -14.424 4.202 1.00 0.00 C ATOM 977 C LYS A 68 4.335 -14.084 5.383 1.00 0.00 C ATOM 978 O LYS A 68 4.430 -14.774 6.423 1.00 0.00 O ATOM 979 CB LYS A 68 6.693 -14.036 4.538 1.00 0.00 C ATOM 980 CG LYS A 68 7.538 -15.247 4.951 1.00 0.00 C ATOM 981 CD LYS A 68 7.909 -16.099 3.723 1.00 0.00 C ATOM 982 CE LYS A 68 8.993 -17.140 4.032 1.00 0.00 C ATOM 983 NZ LYS A 68 8.559 -18.126 5.041 1.00 0.00 N ATOM 984 OXT LYS A 68 3.649 -13.033 5.318 1.00 0.00 O ATOM 0 H LYS A 68 3.939 -13.104 3.273 1.00 0.00 H new ATOM 0 HA LYS A 68 5.221 -15.492 3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.148 -13.557 3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.694 -13.303 5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 68 8.445 -14.909 5.452 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.985 -15.855 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.017 -16.607 3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.256 -15.445 2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 68 9.265 -17.660 3.114 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.889 -16.632 4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.326 -18.806 5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.325 -17.635 5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.720 -18.632 4.693 1.00 0.00 H new