USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -0.638 K(o=0.034,f=-4.5!) USER MOD Set 1.2: A 44 TYR OH : rot -52:sc= 0.672 USER MOD Set 2.1: A 16 ASN : amide:sc= -1.8! C(o=-3!,f=-6!) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 19 ASN : amide:sc= 0.00581 K(o=-3,f=-6.5) USER MOD Set 2.4: A 21 LYS NZ :NH3+ -147:sc= -1.23 (180deg=-2.47!) USER MOD Set 3.1: A 9 LYS NZ :NH3+ -173:sc= -2! (180deg=-3.35!) USER MOD Set 3.2: A 26 THR OG1 : rot -83:sc= 1.83 USER MOD Single : A 1 ARG N :NH3+ 160:sc= 2.26 (180deg=0.942) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= 1.16 (180deg=0.942) USER MOD Single : A 5 THR OG1 : rot 100:sc= -1.29 USER MOD Single : A 7 SER OG : rot -97:sc= 1.58 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.0537 K(o=0.054,f=-0.55) USER MOD Single : A 22 ASN : amide:sc= -0.0387 K(o=-0.039,f=-4.1!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -145:sc= 1.21 (180deg=0.0978) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.492 USER MOD Single : A 47 LYS NZ :NH3+ 173:sc= -0.007 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.219 -6.080 4.564 1.00 0.00 N ATOM 2 CA ARG A 1 13.818 -6.383 4.879 1.00 0.00 C ATOM 3 C ARG A 1 12.860 -5.627 3.978 1.00 0.00 C ATOM 4 O ARG A 1 13.192 -4.571 3.443 1.00 0.00 O ATOM 5 CB ARG A 1 13.491 -6.084 6.342 1.00 0.00 C ATOM 6 CG ARG A 1 14.046 -7.068 7.349 1.00 0.00 C ATOM 7 CD ARG A 1 13.866 -6.538 8.762 1.00 0.00 C ATOM 8 NE ARG A 1 14.183 -7.561 9.792 1.00 0.00 N ATOM 9 CZ ARG A 1 15.239 -7.520 10.639 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.198 -6.622 10.476 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.346 -8.429 11.618 1.00 0.00 N ATOM 0 H1 ARG A 1 15.819 -6.326 5.377 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.516 -6.634 3.735 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.316 -5.066 4.356 1.00 0.00 H new ATOM 0 HA ARG A 1 13.689 -7.451 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.869 -5.091 6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.407 -6.049 6.454 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.540 -8.028 7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.104 -7.243 7.151 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.508 -5.669 8.906 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.838 -6.200 8.893 1.00 0.00 H new ATOM 0 HE ARG A 1 13.553 -8.360 9.867 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.145 -5.953 9.707 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.990 -6.599 11.119 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.633 -9.150 11.724 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.141 -8.399 12.257 1.00 0.00 H new ATOM 27 N MET A 2 11.683 -6.191 3.810 1.00 0.00 N ATOM 28 CA MET A 2 10.598 -5.581 3.076 1.00 0.00 C ATOM 29 C MET A 2 9.573 -5.151 4.061 1.00 0.00 C ATOM 30 O MET A 2 8.838 -5.961 4.608 1.00 0.00 O ATOM 31 CB MET A 2 9.992 -6.554 2.069 1.00 0.00 C ATOM 32 CG MET A 2 10.896 -6.854 0.896 1.00 0.00 C ATOM 33 SD MET A 2 10.227 -8.120 -0.194 1.00 0.00 S ATOM 34 CE MET A 2 11.509 -8.215 -1.441 1.00 0.00 C ATOM 0 H MET A 2 11.450 -7.109 4.190 1.00 0.00 H new ATOM 0 HA MET A 2 10.971 -4.728 2.510 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.750 -7.487 2.578 1.00 0.00 H new ATOM 0 HB3 MET A 2 9.054 -6.142 1.698 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.059 -5.939 0.326 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.869 -7.177 1.266 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.236 -8.960 -2.188 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.621 -7.243 -1.922 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.451 -8.499 -0.973 1.00 0.00 H new ATOM 44 N CYS A 3 9.605 -3.909 4.359 1.00 0.00 N ATOM 45 CA CYS A 3 8.687 -3.332 5.283 1.00 0.00 C ATOM 46 C CYS A 3 7.369 -3.056 4.617 1.00 0.00 C ATOM 47 O CYS A 3 7.286 -2.207 3.717 1.00 0.00 O ATOM 48 CB CYS A 3 9.261 -2.053 5.875 1.00 0.00 C ATOM 49 SG CYS A 3 10.438 -2.281 7.253 1.00 0.00 S ATOM 0 H CYS A 3 10.276 -3.248 3.967 1.00 0.00 H new ATOM 0 HA CYS A 3 8.521 -4.044 6.091 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.762 -1.499 5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.435 -1.433 6.225 1.00 0.00 H new ATOM 54 N LYS A 4 6.349 -3.756 5.056 1.00 0.00 N ATOM 55 CA LYS A 4 5.035 -3.586 4.520 1.00 0.00 C ATOM 56 C LYS A 4 4.316 -2.554 5.386 1.00 0.00 C ATOM 57 O LYS A 4 4.018 -2.796 6.545 1.00 0.00 O ATOM 58 CB LYS A 4 4.293 -4.946 4.508 1.00 0.00 C ATOM 59 CG LYS A 4 2.997 -4.919 3.726 1.00 0.00 C ATOM 60 CD LYS A 4 2.319 -6.288 3.583 1.00 0.00 C ATOM 61 CE LYS A 4 1.774 -6.844 4.894 1.00 0.00 C ATOM 62 NZ LYS A 4 1.073 -8.148 4.697 1.00 0.00 N ATOM 0 H LYS A 4 6.415 -4.457 5.794 1.00 0.00 H new ATOM 0 HA LYS A 4 5.069 -3.232 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.949 -5.705 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.083 -5.245 5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.305 -4.233 4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.194 -4.518 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.502 -6.205 2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.036 -6.997 3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.593 -6.975 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.085 -6.124 5.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.942 -8.614 5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.145 -7.980 4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.643 -8.759 4.077 1.00 0.00 H new ATOM 76 N THR A 5 4.093 -1.408 4.812 1.00 0.00 N ATOM 77 CA THR A 5 3.539 -0.261 5.481 1.00 0.00 C ATOM 78 C THR A 5 2.099 -0.015 4.990 1.00 0.00 C ATOM 79 O THR A 5 1.864 -0.039 3.806 1.00 0.00 O ATOM 80 CB THR A 5 4.423 0.929 5.087 1.00 0.00 C ATOM 81 OG1 THR A 5 5.802 0.601 5.382 1.00 0.00 O ATOM 82 CG2 THR A 5 4.027 2.203 5.795 1.00 0.00 C ATOM 0 H THR A 5 4.299 -1.237 3.828 1.00 0.00 H new ATOM 0 HA THR A 5 3.511 -0.405 6.561 1.00 0.00 H new ATOM 0 HB THR A 5 4.292 1.111 4.020 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.255 0.321 4.559 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.684 3.014 5.480 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.996 2.453 5.544 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.114 2.063 6.872 1.00 0.00 H new ATOM 90 N PRO A 6 1.125 0.191 5.881 1.00 0.00 N ATOM 91 CA PRO A 6 -0.250 0.444 5.467 1.00 0.00 C ATOM 92 C PRO A 6 -0.415 1.838 4.862 1.00 0.00 C ATOM 93 O PRO A 6 -0.211 2.836 5.544 1.00 0.00 O ATOM 94 CB PRO A 6 -1.070 0.319 6.761 1.00 0.00 C ATOM 95 CG PRO A 6 -0.108 -0.084 7.838 1.00 0.00 C ATOM 96 CD PRO A 6 1.277 0.218 7.336 1.00 0.00 C ATOM 0 HA PRO A 6 -0.570 -0.253 4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.553 1.265 7.007 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.860 -0.423 6.649 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.311 0.463 8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.211 -1.145 8.068 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.628 1.189 7.685 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.999 -0.524 7.678 1.00 0.00 H new ATOM 104 N SER A 7 -0.771 1.872 3.589 1.00 0.00 N ATOM 105 CA SER A 7 -0.950 3.102 2.826 1.00 0.00 C ATOM 106 C SER A 7 -2.003 4.005 3.475 1.00 0.00 C ATOM 107 O SER A 7 -3.089 3.511 3.932 1.00 0.00 O ATOM 108 CB SER A 7 -1.403 2.706 1.451 1.00 0.00 C ATOM 109 OG SER A 7 -0.732 1.524 1.073 1.00 0.00 O ATOM 0 H SER A 7 -0.948 1.029 3.043 1.00 0.00 H new ATOM 0 HA SER A 7 -0.015 3.661 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.481 2.547 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.191 3.504 0.740 1.00 0.00 H new ATOM 0 HG SER A 7 0.042 1.751 0.516 1.00 0.00 H new ATOM 115 N GLY A 8 -1.722 5.285 3.491 1.00 0.00 N ATOM 116 CA GLY A 8 -2.564 6.229 4.145 1.00 0.00 C ATOM 117 C GLY A 8 -3.604 6.852 3.237 1.00 0.00 C ATOM 118 O GLY A 8 -4.722 7.179 3.691 1.00 0.00 O ATOM 0 H GLY A 8 -0.899 5.692 3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.069 5.737 4.976 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.946 7.020 4.570 1.00 0.00 H new ATOM 122 N LYS A 9 -3.321 6.999 1.951 1.00 0.00 N ATOM 123 CA LYS A 9 -4.263 7.666 1.124 1.00 0.00 C ATOM 124 C LYS A 9 -5.013 6.735 0.253 1.00 0.00 C ATOM 125 O LYS A 9 -5.821 7.148 -0.567 1.00 0.00 O ATOM 126 CB LYS A 9 -3.683 8.787 0.375 1.00 0.00 C ATOM 127 CG LYS A 9 -2.769 8.449 -0.677 1.00 0.00 C ATOM 128 CD LYS A 9 -2.527 9.670 -1.411 1.00 0.00 C ATOM 129 CE LYS A 9 -1.994 9.342 -2.741 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.709 8.628 -2.653 1.00 0.00 N ATOM 0 H LYS A 9 -2.473 6.672 1.488 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.990 8.108 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.499 9.368 -0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.166 9.437 1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.840 8.048 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.190 7.682 -1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.452 10.239 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.821 10.299 -0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.715 8.728 -3.280 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.862 10.258 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.307 8.519 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.050 9.171 -2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.861 7.689 -2.232 1.00 0.00 H new ATOM 193 N TYR A 13 -10.755 -0.532 -3.113 1.00 0.00 N ATOM 194 CA TYR A 13 -10.362 -1.914 -3.228 1.00 0.00 C ATOM 195 C TYR A 13 -9.032 -2.069 -3.909 1.00 0.00 C ATOM 196 O TYR A 13 -8.851 -1.642 -5.045 1.00 0.00 O ATOM 197 CB TYR A 13 -11.410 -2.722 -3.982 1.00 0.00 C ATOM 198 CG TYR A 13 -12.401 -3.420 -3.102 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.625 -2.851 -2.781 1.00 0.00 C ATOM 200 CD2 TYR A 13 -12.103 -4.667 -2.592 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.523 -3.519 -1.970 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.978 -5.341 -1.787 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.194 -4.765 -1.474 1.00 0.00 C ATOM 204 OH TYR A 13 -15.083 -5.433 -0.669 1.00 0.00 O ATOM 0 HA TYR A 13 -10.274 -2.295 -2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.947 -2.057 -4.658 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.904 -3.464 -4.600 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.879 -1.876 -3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.154 -5.122 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.474 -3.070 -1.726 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.721 -6.316 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.701 -6.296 -0.405 1.00 0.00 H new ATOM 214 N CYS A 14 -8.115 -2.715 -3.244 1.00 0.00 N ATOM 215 CA CYS A 14 -6.825 -2.977 -3.811 1.00 0.00 C ATOM 216 C CYS A 14 -6.867 -4.340 -4.504 1.00 0.00 C ATOM 217 O CYS A 14 -6.269 -5.308 -4.056 1.00 0.00 O ATOM 218 CB CYS A 14 -5.734 -2.940 -2.728 1.00 0.00 C ATOM 219 SG CYS A 14 -4.040 -2.630 -3.339 1.00 0.00 S ATOM 0 H CYS A 14 -8.242 -3.073 -2.297 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.579 -2.205 -4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.989 -2.166 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.742 -3.890 -2.194 1.00 0.00 H new ATOM 224 N VAL A 15 -7.745 -4.445 -5.480 1.00 0.00 N ATOM 225 CA VAL A 15 -7.827 -5.615 -6.351 1.00 0.00 C ATOM 226 C VAL A 15 -6.615 -5.681 -7.272 1.00 0.00 C ATOM 227 O VAL A 15 -6.106 -6.752 -7.575 1.00 0.00 O ATOM 228 CB VAL A 15 -9.146 -5.646 -7.200 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.357 -5.884 -6.316 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.334 -4.353 -7.996 1.00 0.00 C ATOM 0 H VAL A 15 -8.429 -3.720 -5.698 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.840 -6.489 -5.700 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.053 -6.473 -7.904 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.258 -5.901 -6.930 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.250 -6.839 -5.802 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.434 -5.083 -5.581 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.258 -4.411 -8.572 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.387 -3.508 -7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.492 -4.218 -8.674 1.00 0.00 H new ATOM 240 N ASN A 16 -6.140 -4.526 -7.643 1.00 0.00 N ATOM 241 CA ASN A 16 -5.040 -4.386 -8.559 1.00 0.00 C ATOM 242 C ASN A 16 -3.838 -3.847 -7.835 1.00 0.00 C ATOM 243 O ASN A 16 -3.878 -2.754 -7.267 1.00 0.00 O ATOM 244 CB ASN A 16 -5.457 -3.462 -9.714 1.00 0.00 C ATOM 245 CG ASN A 16 -4.327 -3.050 -10.655 1.00 0.00 C ATOM 246 OD1 ASN A 16 -3.340 -3.768 -10.853 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.453 -1.866 -11.213 1.00 0.00 N ATOM 0 H ASN A 16 -6.513 -3.636 -7.311 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.773 -5.359 -8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.230 -3.962 -10.297 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.906 -2.562 -9.294 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.723 -1.513 -11.832 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.281 -1.300 -11.027 1.00 0.00 H new ATOM 254 N ASN A 17 -2.770 -4.613 -7.878 1.00 0.00 N ATOM 255 CA ASN A 17 -1.497 -4.271 -7.227 1.00 0.00 C ATOM 256 C ASN A 17 -0.917 -2.994 -7.802 1.00 0.00 C ATOM 257 O ASN A 17 -0.176 -2.277 -7.141 1.00 0.00 O ATOM 258 CB ASN A 17 -0.492 -5.418 -7.377 1.00 0.00 C ATOM 259 CG ASN A 17 -0.913 -6.679 -6.638 1.00 0.00 C ATOM 260 OD1 ASN A 17 -1.535 -6.624 -5.585 1.00 0.00 O ATOM 261 ND2 ASN A 17 -0.603 -7.822 -7.194 1.00 0.00 N ATOM 0 H ASN A 17 -2.748 -5.506 -8.370 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.696 -4.111 -6.167 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.368 -5.648 -8.435 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.480 -5.093 -7.005 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.880 -8.697 -6.750 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.084 -7.838 -8.072 1.00 0.00 H new ATOM 268 N THR A 18 -1.264 -2.702 -9.032 1.00 0.00 N ATOM 269 CA THR A 18 -0.823 -1.500 -9.668 1.00 0.00 C ATOM 270 C THR A 18 -1.446 -0.254 -9.010 1.00 0.00 C ATOM 271 O THR A 18 -0.786 0.778 -8.934 1.00 0.00 O ATOM 272 CB THR A 18 -1.054 -1.559 -11.192 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.294 -2.660 -11.706 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.602 -0.278 -11.890 1.00 0.00 C ATOM 0 H THR A 18 -1.858 -3.294 -9.613 1.00 0.00 H new ATOM 0 HA THR A 18 0.254 -1.412 -9.523 1.00 0.00 H new ATOM 0 HB THR A 18 -2.121 -1.678 -11.380 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.424 -2.723 -12.675 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.783 -0.364 -12.961 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.162 0.569 -11.494 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.462 -0.124 -11.713 1.00 0.00 H new ATOM 282 N ASN A 19 -2.676 -0.385 -8.478 1.00 0.00 N ATOM 283 CA ASN A 19 -3.324 0.709 -7.739 1.00 0.00 C ATOM 284 C ASN A 19 -2.465 1.060 -6.585 1.00 0.00 C ATOM 285 O ASN A 19 -2.053 2.205 -6.422 1.00 0.00 O ATOM 286 CB ASN A 19 -4.657 0.294 -7.121 1.00 0.00 C ATOM 287 CG ASN A 19 -5.836 0.217 -8.026 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.741 -0.096 -9.213 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.973 0.515 -7.450 1.00 0.00 N ATOM 0 H ASN A 19 -3.237 -1.234 -8.547 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.478 1.521 -8.450 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.524 -0.683 -6.657 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.891 0.997 -6.321 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.839 0.495 -7.989 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.993 0.768 -6.462 1.00 0.00 H new ATOM 296 N CYS A 20 -2.171 0.028 -5.810 1.00 0.00 N ATOM 297 CA CYS A 20 -1.399 0.131 -4.603 1.00 0.00 C ATOM 298 C CYS A 20 -0.102 0.737 -4.910 1.00 0.00 C ATOM 299 O CYS A 20 0.309 1.701 -4.280 1.00 0.00 O ATOM 300 CB CYS A 20 -1.099 -1.231 -4.056 1.00 0.00 C ATOM 301 SG CYS A 20 -0.678 -1.216 -2.312 1.00 0.00 S ATOM 0 H CYS A 20 -2.475 -0.924 -6.017 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.971 0.723 -3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.965 -1.875 -4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.274 -1.668 -4.619 1.00 0.00 H new ATOM 306 N LYS A 21 0.533 0.179 -5.933 1.00 0.00 N ATOM 307 CA LYS A 21 1.814 0.576 -6.317 1.00 0.00 C ATOM 308 C LYS A 21 1.825 2.073 -6.587 1.00 0.00 C ATOM 309 O LYS A 21 2.646 2.776 -6.066 1.00 0.00 O ATOM 310 CB LYS A 21 2.289 -0.202 -7.548 1.00 0.00 C ATOM 311 CG LYS A 21 3.757 -0.555 -7.519 1.00 0.00 C ATOM 312 CD LYS A 21 4.181 -1.583 -8.600 1.00 0.00 C ATOM 313 CE LYS A 21 3.976 -1.122 -10.056 1.00 0.00 C ATOM 314 NZ LYS A 21 2.550 -1.168 -10.502 1.00 0.00 N ATOM 0 H LYS A 21 0.139 -0.568 -6.504 1.00 0.00 H new ATOM 0 HA LYS A 21 2.506 0.355 -5.504 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.706 -1.119 -7.633 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.085 0.389 -8.441 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.342 0.356 -7.649 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.005 -0.955 -6.536 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.234 -1.824 -8.456 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.619 -2.504 -8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.349 -0.103 -10.162 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.575 -1.750 -10.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.510 -1.401 -11.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.040 -1.894 -9.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.106 -0.241 -10.343 1.00 0.00 H new ATOM 328 N ASN A 22 0.838 2.553 -7.328 1.00 0.00 N ATOM 329 CA ASN A 22 0.780 3.961 -7.701 1.00 0.00 C ATOM 330 C ASN A 22 0.520 4.837 -6.495 1.00 0.00 C ATOM 331 O ASN A 22 1.179 5.870 -6.320 1.00 0.00 O ATOM 332 CB ASN A 22 -0.277 4.239 -8.777 1.00 0.00 C ATOM 333 CG ASN A 22 0.000 3.534 -10.093 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.160 3.234 -10.432 1.00 0.00 O ATOM 335 ND2 ASN A 22 -1.039 3.283 -10.855 1.00 0.00 N ATOM 0 H ASN A 22 0.066 1.990 -7.684 1.00 0.00 H new ATOM 0 HA ASN A 22 1.757 4.206 -8.119 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.253 3.928 -8.405 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.331 5.313 -8.953 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.911 2.827 -11.759 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.975 3.544 -10.544 1.00 0.00 H new ATOM 342 N VAL A 23 -0.414 4.421 -5.654 1.00 0.00 N ATOM 343 CA VAL A 23 -0.759 5.172 -4.457 1.00 0.00 C ATOM 344 C VAL A 23 0.441 5.227 -3.493 1.00 0.00 C ATOM 345 O VAL A 23 0.744 6.282 -2.930 1.00 0.00 O ATOM 346 CB VAL A 23 -2.032 4.609 -3.738 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.336 5.415 -2.489 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.258 4.612 -4.672 1.00 0.00 C ATOM 0 H VAL A 23 -0.950 3.562 -5.780 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.005 6.186 -4.773 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.820 3.577 -3.458 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.223 5.010 -2.002 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.489 5.359 -1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.514 6.455 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.122 4.215 -4.139 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.468 5.632 -4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.053 3.991 -5.544 1.00 0.00 H new ATOM 358 N CYS A 24 1.133 4.131 -3.365 1.00 0.00 N ATOM 359 CA CYS A 24 2.329 4.061 -2.550 1.00 0.00 C ATOM 360 C CYS A 24 3.447 4.918 -3.123 1.00 0.00 C ATOM 361 O CYS A 24 4.103 5.659 -2.402 1.00 0.00 O ATOM 362 CB CYS A 24 2.754 2.609 -2.378 1.00 0.00 C ATOM 363 SG CYS A 24 1.618 1.697 -1.324 1.00 0.00 S ATOM 0 H CYS A 24 0.889 3.253 -3.822 1.00 0.00 H new ATOM 0 HA CYS A 24 2.104 4.469 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.808 2.128 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.755 2.572 -1.949 1.00 0.00 H new ATOM 368 N ARG A 25 3.608 4.878 -4.428 1.00 0.00 N ATOM 369 CA ARG A 25 4.637 5.668 -5.099 1.00 0.00 C ATOM 370 C ARG A 25 4.342 7.161 -4.985 1.00 0.00 C ATOM 371 O ARG A 25 5.240 7.973 -4.968 1.00 0.00 O ATOM 372 CB ARG A 25 4.785 5.226 -6.549 1.00 0.00 C ATOM 373 CG ARG A 25 5.320 3.807 -6.664 1.00 0.00 C ATOM 374 CD ARG A 25 4.972 3.180 -7.999 1.00 0.00 C ATOM 375 NE ARG A 25 5.700 3.768 -9.112 1.00 0.00 N ATOM 376 CZ ARG A 25 5.162 4.237 -10.257 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.836 4.183 -10.462 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.958 4.754 -11.199 1.00 0.00 N ATOM 0 H ARG A 25 3.041 4.307 -5.054 1.00 0.00 H new ATOM 0 HA ARG A 25 5.591 5.493 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.818 5.289 -7.047 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.457 5.909 -7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.403 3.816 -6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.910 3.198 -5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.184 2.112 -7.958 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.902 3.286 -8.176 1.00 0.00 H new ATOM 0 HE ARG A 25 6.714 3.832 -9.018 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.225 3.785 -9.749 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.439 4.540 -11.331 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.966 4.792 -11.050 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.557 5.110 -12.067 1.00 0.00 H new ATOM 392 N THR A 26 3.067 7.503 -4.882 1.00 0.00 N ATOM 393 CA THR A 26 2.681 8.884 -4.683 1.00 0.00 C ATOM 394 C THR A 26 2.779 9.319 -3.211 1.00 0.00 C ATOM 395 O THR A 26 2.959 10.484 -2.922 1.00 0.00 O ATOM 396 CB THR A 26 1.282 9.173 -5.240 1.00 0.00 C ATOM 397 OG1 THR A 26 0.413 8.050 -5.047 1.00 0.00 O ATOM 398 CG2 THR A 26 1.323 9.580 -6.687 1.00 0.00 C ATOM 0 H THR A 26 2.289 6.845 -4.933 1.00 0.00 H new ATOM 0 HA THR A 26 3.399 9.480 -5.246 1.00 0.00 H new ATOM 0 HB THR A 26 0.881 10.018 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.555 7.399 -5.766 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.310 9.775 -7.039 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.924 10.483 -6.794 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.765 8.778 -7.278 1.00 0.00 H new ATOM 406 N GLU A 27 2.560 8.383 -2.302 1.00 0.00 N ATOM 407 CA GLU A 27 2.778 8.640 -0.855 1.00 0.00 C ATOM 408 C GLU A 27 4.264 8.824 -0.531 1.00 0.00 C ATOM 409 O GLU A 27 4.617 9.592 0.355 1.00 0.00 O ATOM 410 CB GLU A 27 2.133 7.559 0.048 1.00 0.00 C ATOM 411 CG GLU A 27 0.624 7.667 0.102 1.00 0.00 C ATOM 412 CD GLU A 27 -0.088 6.626 0.957 1.00 0.00 C ATOM 413 OE1 GLU A 27 -1.144 6.112 0.509 1.00 0.00 O ATOM 414 OE2 GLU A 27 0.335 6.358 2.070 1.00 0.00 O ATOM 0 H GLU A 27 2.234 7.441 -2.520 1.00 0.00 H new ATOM 0 HA GLU A 27 2.270 9.578 -0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.409 6.571 -0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.536 7.647 1.057 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.363 8.657 0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.238 7.599 -0.915 1.00 0.00 H new ATOM 421 N GLY A 28 5.113 8.133 -1.259 1.00 0.00 N ATOM 422 CA GLY A 28 6.544 8.287 -1.064 1.00 0.00 C ATOM 423 C GLY A 28 7.224 6.967 -0.815 1.00 0.00 C ATOM 424 O GLY A 28 8.163 6.870 -0.026 1.00 0.00 O ATOM 0 H GLY A 28 4.846 7.466 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.981 8.760 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.725 8.953 -0.221 1.00 0.00 H new ATOM 428 N PHE A 29 6.750 5.950 -1.477 1.00 0.00 N ATOM 429 CA PHE A 29 7.282 4.627 -1.333 1.00 0.00 C ATOM 430 C PHE A 29 7.744 4.124 -2.672 1.00 0.00 C ATOM 431 O PHE A 29 7.181 4.502 -3.697 1.00 0.00 O ATOM 432 CB PHE A 29 6.219 3.678 -0.792 1.00 0.00 C ATOM 433 CG PHE A 29 5.723 4.007 0.573 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.699 4.923 0.753 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.255 3.375 1.675 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.215 5.210 2.005 1.00 0.00 C ATOM 437 CE2 PHE A 29 5.786 3.650 2.935 1.00 0.00 C ATOM 438 CZ PHE A 29 4.759 4.572 3.105 1.00 0.00 C ATOM 0 H PHE A 29 5.976 6.018 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 29 8.118 4.664 -0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.373 3.673 -1.479 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.626 2.667 -0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.274 5.420 -0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.050 2.655 1.546 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.417 5.927 2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.213 3.152 3.792 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.386 4.790 4.095 1.00 0.00 H new ATOM 448 N PRO A 30 8.777 3.271 -2.692 1.00 0.00 N ATOM 449 CA PRO A 30 9.283 2.688 -3.930 1.00 0.00 C ATOM 450 C PRO A 30 8.224 1.852 -4.653 1.00 0.00 C ATOM 451 O PRO A 30 8.123 1.882 -5.884 1.00 0.00 O ATOM 452 CB PRO A 30 10.437 1.773 -3.482 1.00 0.00 C ATOM 453 CG PRO A 30 10.339 1.670 -1.996 1.00 0.00 C ATOM 454 CD PRO A 30 9.561 2.855 -1.516 1.00 0.00 C ATOM 0 HA PRO A 30 9.586 3.466 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.356 0.790 -3.946 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.400 2.188 -3.780 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.844 0.743 -1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.332 1.655 -1.546 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.915 2.594 -0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.220 3.653 -1.174 1.00 0.00 H new ATOM 462 N THR A 31 7.423 1.124 -3.892 1.00 0.00 N ATOM 463 CA THR A 31 6.471 0.245 -4.480 1.00 0.00 C ATOM 464 C THR A 31 5.341 -0.052 -3.484 1.00 0.00 C ATOM 465 O THR A 31 5.401 0.361 -2.312 1.00 0.00 O ATOM 466 CB THR A 31 7.183 -1.068 -4.938 1.00 0.00 C ATOM 467 OG1 THR A 31 6.269 -1.970 -5.588 1.00 0.00 O ATOM 468 CG2 THR A 31 7.866 -1.753 -3.750 1.00 0.00 C ATOM 0 H THR A 31 7.426 1.136 -2.872 1.00 0.00 H new ATOM 0 HA THR A 31 6.028 0.719 -5.356 1.00 0.00 H new ATOM 0 HB THR A 31 7.945 -0.792 -5.667 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.748 -2.780 -5.863 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.356 -2.666 -4.089 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.608 -1.081 -3.320 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.120 -2.001 -2.995 1.00 0.00 H new ATOM 476 N GLY A 32 4.340 -0.750 -3.950 1.00 0.00 N ATOM 477 CA GLY A 32 3.208 -1.104 -3.149 1.00 0.00 C ATOM 478 C GLY A 32 2.567 -2.359 -3.676 1.00 0.00 C ATOM 479 O GLY A 32 2.689 -2.659 -4.871 1.00 0.00 O ATOM 0 H GLY A 32 4.291 -1.091 -4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.518 -1.253 -2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.484 -0.289 -3.151 1.00 0.00 H new ATOM 483 N SER A 33 1.903 -3.072 -2.817 1.00 0.00 N ATOM 484 CA SER A 33 1.244 -4.314 -3.161 1.00 0.00 C ATOM 485 C SER A 33 0.027 -4.494 -2.250 1.00 0.00 C ATOM 486 O SER A 33 -0.002 -3.975 -1.130 1.00 0.00 O ATOM 487 CB SER A 33 2.218 -5.498 -3.023 1.00 0.00 C ATOM 488 OG SER A 33 1.653 -6.714 -3.514 1.00 0.00 O ATOM 0 H SER A 33 1.797 -2.809 -1.837 1.00 0.00 H new ATOM 0 HA SER A 33 0.914 -4.282 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.136 -5.278 -3.568 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.492 -5.622 -1.975 1.00 0.00 H new ATOM 0 HG SER A 33 2.302 -7.441 -3.411 1.00 0.00 H new ATOM 494 N CYS A 34 -0.945 -5.230 -2.707 1.00 0.00 N ATOM 495 CA CYS A 34 -2.182 -5.368 -2.000 1.00 0.00 C ATOM 496 C CYS A 34 -2.099 -6.499 -1.000 1.00 0.00 C ATOM 497 O CYS A 34 -1.287 -7.423 -1.152 1.00 0.00 O ATOM 498 CB CYS A 34 -3.317 -5.599 -2.978 1.00 0.00 C ATOM 499 SG CYS A 34 -3.449 -4.325 -4.290 1.00 0.00 S ATOM 0 H CYS A 34 -0.900 -5.752 -3.582 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.377 -4.446 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.185 -6.574 -3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.256 -5.635 -2.426 1.00 0.00 H new ATOM 504 N ASP A 35 -2.931 -6.419 0.002 1.00 0.00 N ATOM 505 CA ASP A 35 -2.944 -7.344 1.103 1.00 0.00 C ATOM 506 C ASP A 35 -4.372 -7.557 1.571 1.00 0.00 C ATOM 507 O ASP A 35 -5.247 -6.677 1.384 1.00 0.00 O ATOM 508 CB ASP A 35 -2.111 -6.726 2.202 1.00 0.00 C ATOM 509 CG ASP A 35 -2.077 -7.488 3.523 1.00 0.00 C ATOM 510 OD1 ASP A 35 -2.809 -7.092 4.472 1.00 0.00 O ATOM 511 OD2 ASP A 35 -1.274 -8.425 3.646 1.00 0.00 O ATOM 0 H ASP A 35 -3.639 -5.688 0.078 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.539 -8.314 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.088 -6.620 1.840 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.487 -5.721 2.394 1.00 0.00 H new ATOM 516 N PHE A 36 -4.620 -8.691 2.154 1.00 0.00 N ATOM 517 CA PHE A 36 -5.915 -9.033 2.635 1.00 0.00 C ATOM 518 C PHE A 36 -5.816 -9.265 4.118 1.00 0.00 C ATOM 519 O PHE A 36 -5.272 -10.261 4.571 1.00 0.00 O ATOM 520 CB PHE A 36 -6.476 -10.274 1.894 1.00 0.00 C ATOM 521 CG PHE A 36 -7.846 -10.776 2.357 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.321 -11.993 1.909 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.639 -10.043 3.234 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.555 -12.472 2.321 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.865 -10.512 3.653 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.327 -11.728 3.195 1.00 0.00 C ATOM 0 H PHE A 36 -3.915 -9.412 2.309 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.614 -8.219 2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.538 -10.039 0.831 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.759 -11.089 1.999 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.723 -12.580 1.228 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.287 -9.087 3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.913 -13.425 1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.462 -9.929 4.338 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.289 -12.098 3.518 1.00 0.00 H new ATOM 536 N HIS A 37 -6.313 -8.318 4.861 1.00 0.00 N ATOM 537 CA HIS A 37 -6.295 -8.423 6.295 1.00 0.00 C ATOM 538 C HIS A 37 -7.573 -7.800 6.859 1.00 0.00 C ATOM 539 O HIS A 37 -7.730 -7.648 8.068 1.00 0.00 O ATOM 540 CB HIS A 37 -5.040 -7.702 6.848 1.00 0.00 C ATOM 541 CG HIS A 37 -5.167 -6.222 7.048 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.387 -5.656 8.281 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.065 -5.201 6.184 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.409 -4.355 8.166 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.209 -4.039 6.905 1.00 0.00 N ATOM 0 H HIS A 37 -6.736 -7.463 4.499 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.253 -9.470 6.596 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.776 -8.156 7.803 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.210 -7.887 6.167 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.514 -6.172 9.152 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.900 -5.277 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.566 -3.655 8.973 1.00 0.00 H new ATOM 554 N VAL A 38 -8.460 -7.425 5.962 1.00 0.00 N ATOM 555 CA VAL A 38 -9.689 -6.720 6.292 1.00 0.00 C ATOM 556 C VAL A 38 -10.748 -7.115 5.319 1.00 0.00 C ATOM 557 O VAL A 38 -10.429 -7.679 4.290 1.00 0.00 O ATOM 558 CB VAL A 38 -9.534 -5.151 6.259 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.806 -4.621 7.482 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.790 -4.699 4.994 1.00 0.00 C ATOM 0 H VAL A 38 -8.349 -7.603 4.964 1.00 0.00 H new ATOM 0 HA VAL A 38 -9.953 -6.998 7.312 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.544 -4.741 6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.723 -3.536 7.414 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.363 -4.887 8.381 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.809 -5.059 7.530 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.696 -3.613 4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.797 -5.149 4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.348 -5.014 4.112 1.00 0.00 H new ATOM 570 N ALA A 39 -11.997 -6.819 5.637 1.00 0.00 N ATOM 571 CA ALA A 39 -13.106 -7.103 4.747 1.00 0.00 C ATOM 572 C ALA A 39 -13.066 -6.143 3.570 1.00 0.00 C ATOM 573 O ALA A 39 -13.692 -5.092 3.568 1.00 0.00 O ATOM 574 CB ALA A 39 -14.442 -7.032 5.482 1.00 0.00 C ATOM 0 H ALA A 39 -12.268 -6.377 6.515 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.008 -8.122 4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.252 -7.250 4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.452 -7.763 6.291 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.577 -6.032 5.895 1.00 0.00 H new ATOM 580 N GLY A 40 -12.236 -6.482 2.646 1.00 0.00 N ATOM 581 CA GLY A 40 -11.995 -5.708 1.499 1.00 0.00 C ATOM 582 C GLY A 40 -10.613 -6.015 1.022 1.00 0.00 C ATOM 583 O GLY A 40 -10.142 -7.135 1.200 1.00 0.00 O ATOM 0 H GLY A 40 -11.689 -7.342 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.726 -5.937 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.093 -4.647 1.727 1.00 0.00 H new ATOM 587 N ARG A 41 -9.944 -5.053 0.451 1.00 0.00 N ATOM 588 CA ARG A 41 -8.593 -5.251 -0.027 1.00 0.00 C ATOM 589 C ARG A 41 -7.764 -4.048 0.294 1.00 0.00 C ATOM 590 O ARG A 41 -8.029 -2.960 -0.215 1.00 0.00 O ATOM 591 CB ARG A 41 -8.562 -5.566 -1.527 1.00 0.00 C ATOM 592 CG ARG A 41 -9.146 -6.923 -1.845 1.00 0.00 C ATOM 593 CD ARG A 41 -9.109 -7.328 -3.302 1.00 0.00 C ATOM 594 NE ARG A 41 -7.736 -7.511 -3.800 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.273 -8.561 -4.504 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.042 -9.635 -4.711 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.032 -8.527 -4.995 1.00 0.00 N ATOM 0 H ARG A 41 -10.311 -4.113 0.302 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.170 -6.117 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.117 -4.799 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.532 -5.525 -1.883 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.610 -7.674 -1.264 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.183 -6.940 -1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.666 -8.256 -3.432 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.611 -6.568 -3.900 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.069 -6.768 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.989 -9.664 -4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.681 -10.425 -5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.443 -7.710 -4.836 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.673 -9.318 -5.530 1.00 0.00 H new ATOM 611 N LYS A 42 -6.747 -4.243 1.098 1.00 0.00 N ATOM 612 CA LYS A 42 -5.968 -3.165 1.602 1.00 0.00 C ATOM 613 C LYS A 42 -4.673 -3.050 0.818 1.00 0.00 C ATOM 614 O LYS A 42 -4.166 -4.027 0.307 1.00 0.00 O ATOM 615 CB LYS A 42 -5.724 -3.384 3.121 1.00 0.00 C ATOM 616 CG LYS A 42 -4.893 -2.312 3.835 1.00 0.00 C ATOM 617 CD LYS A 42 -5.444 -0.898 3.678 1.00 0.00 C ATOM 618 CE LYS A 42 -4.624 0.069 4.514 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.959 1.506 4.245 1.00 0.00 N ATOM 0 H LYS A 42 -6.444 -5.164 1.416 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.498 -2.221 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.692 -3.453 3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.228 -4.346 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.839 -2.555 4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.874 -2.339 3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.416 -0.601 2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.488 -0.868 3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.786 -0.145 5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.565 -0.095 4.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.097 2.083 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.353 1.597 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.659 1.835 4.940 1.00 0.00 H new ATOM 633 N CYS A 43 -4.212 -1.850 0.671 1.00 0.00 N ATOM 634 CA CYS A 43 -2.970 -1.560 0.011 1.00 0.00 C ATOM 635 C CYS A 43 -1.896 -1.379 1.053 1.00 0.00 C ATOM 636 O CYS A 43 -2.174 -0.847 2.168 1.00 0.00 O ATOM 637 CB CYS A 43 -3.143 -0.287 -0.805 1.00 0.00 C ATOM 638 SG CYS A 43 -1.664 0.391 -1.615 1.00 0.00 S ATOM 0 H CYS A 43 -4.697 -1.021 1.013 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.683 -2.375 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.891 -0.478 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.550 0.482 -0.148 1.00 0.00 H new ATOM 643 N TYR A 44 -0.726 -1.872 0.747 1.00 0.00 N ATOM 644 CA TYR A 44 0.424 -1.732 1.567 1.00 0.00 C ATOM 645 C TYR A 44 1.607 -1.351 0.743 1.00 0.00 C ATOM 646 O TYR A 44 1.850 -1.893 -0.329 1.00 0.00 O ATOM 647 CB TYR A 44 0.737 -2.989 2.313 1.00 0.00 C ATOM 648 CG TYR A 44 -0.122 -3.245 3.505 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.370 -3.774 3.368 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.347 -2.982 4.775 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.144 -4.045 4.454 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.414 -3.237 5.873 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.653 -3.773 5.716 1.00 0.00 C ATOM 654 OH TYR A 44 -2.405 -4.048 6.816 1.00 0.00 O ATOM 0 H TYR A 44 -0.552 -2.397 -0.110 1.00 0.00 H new ATOM 0 HA TYR A 44 0.203 -0.948 2.291 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.644 -3.832 1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.778 -2.953 2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.752 -3.982 2.379 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.336 -2.566 4.900 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.130 -4.468 4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.037 -3.016 6.861 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.290 -3.639 6.718 1.00 0.00 H new ATOM 664 N CYS A 45 2.342 -0.470 1.258 1.00 0.00 N ATOM 665 CA CYS A 45 3.479 0.055 0.623 1.00 0.00 C ATOM 666 C CYS A 45 4.706 -0.668 1.096 1.00 0.00 C ATOM 667 O CYS A 45 4.865 -0.917 2.291 1.00 0.00 O ATOM 668 CB CYS A 45 3.562 1.517 0.954 1.00 0.00 C ATOM 669 SG CYS A 45 2.073 2.441 0.500 1.00 0.00 S ATOM 0 H CYS A 45 2.167 -0.069 2.179 1.00 0.00 H new ATOM 0 HA CYS A 45 3.410 -0.074 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.739 1.631 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.420 1.950 0.441 1.00 0.00 H new ATOM 674 N TYR A 46 5.564 -1.009 0.187 1.00 0.00 N ATOM 675 CA TYR A 46 6.752 -1.722 0.526 1.00 0.00 C ATOM 676 C TYR A 46 7.940 -0.839 0.436 1.00 0.00 C ATOM 677 O TYR A 46 8.089 -0.077 -0.518 1.00 0.00 O ATOM 678 CB TYR A 46 6.941 -2.979 -0.311 1.00 0.00 C ATOM 679 CG TYR A 46 5.992 -4.106 0.010 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.464 -5.267 0.590 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.636 -4.016 -0.264 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.627 -6.311 0.883 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.785 -5.046 0.032 1.00 0.00 C ATOM 684 CZ TYR A 46 4.282 -6.200 0.606 1.00 0.00 C ATOM 685 OH TYR A 46 3.432 -7.251 0.881 1.00 0.00 O ATOM 0 H TYR A 46 5.461 -0.802 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 46 6.639 -2.050 1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.828 -2.717 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.963 -3.335 -0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.516 -5.354 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.245 -3.118 -0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.018 -7.214 1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.730 -4.957 -0.182 1.00 0.00 H new ATOM 0 HH TYR A 46 2.518 -7.007 0.626 1.00 0.00 H new ATOM 695 N LYS A 47 8.767 -0.921 1.430 1.00 0.00 N ATOM 696 CA LYS A 47 9.963 -0.143 1.478 1.00 0.00 C ATOM 697 C LYS A 47 11.070 -0.943 2.126 1.00 0.00 C ATOM 698 O LYS A 47 10.830 -1.672 3.105 1.00 0.00 O ATOM 699 CB LYS A 47 9.747 1.221 2.179 1.00 0.00 C ATOM 700 CG LYS A 47 9.129 1.158 3.572 1.00 0.00 C ATOM 701 CD LYS A 47 9.036 2.549 4.188 1.00 0.00 C ATOM 702 CE LYS A 47 8.353 2.526 5.550 1.00 0.00 C ATOM 703 NZ LYS A 47 9.081 1.683 6.533 1.00 0.00 N ATOM 0 H LYS A 47 8.630 -1.533 2.235 1.00 0.00 H new ATOM 0 HA LYS A 47 10.259 0.090 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.709 1.728 2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.109 1.837 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.135 0.714 3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.730 0.512 4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.037 2.967 4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.484 3.207 3.517 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.278 3.544 5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.336 2.152 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.648 1.792 7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.029 0.686 6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.077 1.980 6.575 1.00 0.00 H new ATOM 717 N PRO A 48 12.270 -0.868 1.568 1.00 0.00 N ATOM 718 CA PRO A 48 13.419 -1.584 2.085 1.00 0.00 C ATOM 719 C PRO A 48 13.907 -1.016 3.413 1.00 0.00 C ATOM 720 O PRO A 48 14.198 0.171 3.552 1.00 0.00 O ATOM 721 CB PRO A 48 14.483 -1.401 0.996 1.00 0.00 C ATOM 722 CG PRO A 48 14.103 -0.143 0.300 1.00 0.00 C ATOM 723 CD PRO A 48 12.608 -0.073 0.366 1.00 0.00 C ATOM 0 HA PRO A 48 13.185 -2.628 2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.482 -1.328 1.427 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.494 -2.246 0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.556 0.723 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.449 -0.149 -0.734 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.259 0.956 0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.148 -0.488 -0.531 1.00 0.00 H new ATOM 731 N CYS A 49 13.894 -1.854 4.370 1.00 0.00 N ATOM 732 CA CYS A 49 14.462 -1.606 5.655 1.00 0.00 C ATOM 733 C CYS A 49 15.552 -2.638 5.834 1.00 0.00 C ATOM 734 O CYS A 49 15.602 -3.558 5.026 1.00 0.00 O ATOM 735 CB CYS A 49 13.359 -1.696 6.713 1.00 0.00 C ATOM 736 SG CYS A 49 12.127 -3.007 6.402 1.00 0.00 S ATOM 0 H CYS A 49 13.470 -2.778 4.288 1.00 0.00 H new ATOM 0 HA CYS A 49 14.894 -0.610 5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.818 -1.868 7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.845 -0.736 6.768 1.00 0.00 H new ATOM 741 N PRO A 50 16.479 -2.491 6.791 1.00 0.00 N ATOM 742 CA PRO A 50 17.538 -3.491 7.006 1.00 0.00 C ATOM 743 C PRO A 50 16.942 -4.835 7.413 1.00 0.00 C ATOM 744 O PRO A 50 16.844 -5.758 6.557 1.00 0.00 O ATOM 745 CB PRO A 50 18.375 -2.899 8.154 1.00 0.00 C ATOM 746 CG PRO A 50 18.031 -1.451 8.173 1.00 0.00 C ATOM 747 CD PRO A 50 16.602 -1.366 7.731 1.00 0.00 C ATOM 748 OXT PRO A 50 16.486 -4.945 8.557 1.00 0.00 O ATOM 0 HA PRO A 50 18.125 -3.681 6.107 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.134 -3.375 9.105 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.441 -3.049 7.984 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.157 -1.032 9.171 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.681 -0.886 7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.913 -1.464 8.570 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.384 -0.412 7.250 1.00 0.00 H new