USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 8 GLN : amide:sc= 1.08 K(o=2.2,f=-2.5) USER MOD Set 1.2: A 14 TYR OH : rot -118:sc= 1.11 USER MOD Single : A 1 VAL N :NH3+ -112:sc= -0.314 (180deg=-0.515) USER MOD Single : A 5 TYR OH : rot 15:sc= 0.88 USER MOD Single : A 9 ASN : amide:sc= -0.187 K(o=-0.19,f=-3.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.619 K(o=0.62,f=-7.6!) USER MOD Single : A 15 HIS : no HD1:sc=-0.00701 X(o=-0.007,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.215 K(o=0.21,f=-6.4!) USER MOD Single : A 27 THR OG1 : rot 19:sc= 1.18 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= 1.2 (180deg=1.04) USER MOD Single : A 29 ASN : amide:sc= 1.08 K(o=1.1,f=-0.0091) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0.984 (180deg=0.256) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= 0.365 K(o=0.37,f=-10!) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0247) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.096 -0.529 4.846 1.00 0.00 N ATOM 2 CA VAL A 1 -13.707 -0.545 4.425 1.00 0.00 C ATOM 3 C VAL A 1 -13.657 -0.421 2.900 1.00 0.00 C ATOM 4 O VAL A 1 -14.700 -0.386 2.246 1.00 0.00 O ATOM 5 CB VAL A 1 -12.994 -1.811 4.940 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.938 -1.823 6.472 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.654 -3.103 4.436 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.289 0.347 5.371 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.713 -0.575 4.010 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.282 -1.348 5.459 1.00 0.00 H new ATOM 0 HA VAL A 1 -13.171 0.301 4.856 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.980 -1.778 4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.430 -2.726 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.393 -0.947 6.823 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.951 -1.804 6.873 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.113 -3.965 4.828 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.689 -3.139 4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.629 -3.123 3.346 1.00 0.00 H new ATOM 17 N ARG A 2 -12.450 -0.354 2.342 1.00 0.00 N ATOM 18 CA ARG A 2 -12.177 -0.342 0.915 1.00 0.00 C ATOM 19 C ARG A 2 -10.836 -1.044 0.708 1.00 0.00 C ATOM 20 O ARG A 2 -10.218 -1.463 1.681 1.00 0.00 O ATOM 21 CB ARG A 2 -12.132 1.110 0.409 1.00 0.00 C ATOM 22 CG ARG A 2 -11.164 1.969 1.237 1.00 0.00 C ATOM 23 CD ARG A 2 -10.653 3.148 0.404 1.00 0.00 C ATOM 24 NE ARG A 2 -10.078 4.259 1.179 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.152 4.252 2.152 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.651 3.125 2.653 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.743 5.416 2.655 1.00 0.00 N ATOM 0 H ARG A 2 -11.599 -0.304 2.903 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.956 -0.858 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.826 1.122 -0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.132 1.542 0.453 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.668 2.338 2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.324 1.361 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.897 2.781 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.478 3.533 -0.196 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.441 5.182 0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.969 2.223 2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.949 3.163 3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.132 6.290 2.301 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.041 5.433 3.394 1.00 0.00 H new ATOM 38 N ASP A 3 -10.343 -1.088 -0.527 1.00 0.00 N ATOM 39 CA ASP A 3 -8.994 -1.552 -0.831 1.00 0.00 C ATOM 40 C ASP A 3 -8.254 -0.366 -1.430 1.00 0.00 C ATOM 41 O ASP A 3 -8.893 0.495 -2.038 1.00 0.00 O ATOM 42 CB ASP A 3 -9.010 -2.727 -1.814 1.00 0.00 C ATOM 43 CG ASP A 3 -9.976 -3.843 -1.448 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.171 -4.072 -0.233 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.428 -4.515 -2.400 1.00 0.00 O ATOM 0 H ASP A 3 -10.873 -0.801 -1.350 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.504 -1.914 0.073 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.267 -2.352 -2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.004 -3.142 -1.881 1.00 0.00 H new ATOM 49 N ALA A 4 -6.936 -0.283 -1.249 1.00 0.00 N ATOM 50 CA ALA A 4 -6.174 0.857 -1.737 1.00 0.00 C ATOM 51 C ALA A 4 -4.677 0.598 -1.647 1.00 0.00 C ATOM 52 O ALA A 4 -4.223 -0.319 -0.967 1.00 0.00 O ATOM 53 CB ALA A 4 -6.526 2.127 -0.949 1.00 0.00 C ATOM 0 H ALA A 4 -6.379 -0.991 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.440 1.003 -2.784 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.944 2.966 -1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.589 2.342 -1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.295 1.976 0.106 1.00 0.00 H new ATOM 59 N TYR A 5 -3.910 1.458 -2.314 1.00 0.00 N ATOM 60 CA TYR A 5 -2.477 1.557 -2.133 1.00 0.00 C ATOM 61 C TYR A 5 -2.252 2.149 -0.748 1.00 0.00 C ATOM 62 O TYR A 5 -2.586 3.314 -0.543 1.00 0.00 O ATOM 63 CB TYR A 5 -1.910 2.501 -3.196 1.00 0.00 C ATOM 64 CG TYR A 5 -2.039 2.010 -4.619 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.218 2.243 -5.350 1.00 0.00 C ATOM 66 CD2 TYR A 5 -0.985 1.289 -5.202 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.396 1.632 -6.603 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.142 0.725 -6.478 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.375 0.833 -7.144 1.00 0.00 C ATOM 70 OH TYR A 5 -2.609 0.114 -8.278 1.00 0.00 O ATOM 0 H TYR A 5 -4.279 2.112 -3.004 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.989 0.587 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.415 3.463 -3.112 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.855 2.674 -2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.984 2.890 -4.949 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.053 1.168 -4.669 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.316 1.777 -7.149 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.317 0.209 -6.947 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.426 0.441 -8.710 1.00 0.00 H new ATOM 79 N ILE A 6 -1.728 1.379 0.209 1.00 0.00 N ATOM 80 CA ILE A 6 -1.432 1.939 1.515 1.00 0.00 C ATOM 81 C ILE A 6 -0.409 3.066 1.373 1.00 0.00 C ATOM 82 O ILE A 6 0.486 2.986 0.529 1.00 0.00 O ATOM 83 CB ILE A 6 -0.971 0.836 2.478 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.910 1.401 3.905 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.371 0.206 2.064 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.877 0.278 4.935 1.00 0.00 C ATOM 0 H ILE A 6 -1.507 0.389 0.102 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.335 2.372 1.946 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.701 0.027 2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.024 2.027 4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.775 2.039 4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.647 -0.567 2.781 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.275 -0.237 1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.143 0.975 2.045 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.834 0.705 5.937 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.776 -0.331 4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.002 -0.344 4.767 1.00 0.00 H new ATOM 97 N ALA A 7 -0.553 4.113 2.186 1.00 0.00 N ATOM 98 CA ALA A 7 0.337 5.259 2.174 1.00 0.00 C ATOM 99 C ALA A 7 0.769 5.594 3.595 1.00 0.00 C ATOM 100 O ALA A 7 -0.039 5.516 4.518 1.00 0.00 O ATOM 101 CB ALA A 7 -0.367 6.448 1.526 1.00 0.00 C ATOM 0 H ALA A 7 -1.301 4.183 2.876 1.00 0.00 H new ATOM 0 HA ALA A 7 1.228 5.023 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.303 7.308 1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.643 6.194 0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.265 6.693 2.094 1.00 0.00 H new ATOM 107 N GLN A 8 2.036 5.982 3.751 1.00 0.00 N ATOM 108 CA GLN A 8 2.603 6.505 4.984 1.00 0.00 C ATOM 109 C GLN A 8 3.088 7.935 4.745 1.00 0.00 C ATOM 110 O GLN A 8 2.942 8.474 3.644 1.00 0.00 O ATOM 111 CB GLN A 8 3.732 5.578 5.464 1.00 0.00 C ATOM 112 CG GLN A 8 4.982 5.639 4.571 1.00 0.00 C ATOM 113 CD GLN A 8 6.049 4.645 5.002 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.265 4.429 6.194 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.711 4.001 4.046 1.00 0.00 N ATOM 0 H GLN A 8 2.716 5.937 2.992 1.00 0.00 H new ATOM 0 HA GLN A 8 1.850 6.536 5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.007 5.848 6.483 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.364 4.552 5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.698 5.438 3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.396 6.647 4.598 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.512 4.199 3.065 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.418 3.308 4.293 1.00 0.00 H new ATOM 122 N ASN A 9 3.708 8.524 5.772 1.00 0.00 N ATOM 123 CA ASN A 9 4.445 9.780 5.701 1.00 0.00 C ATOM 124 C ASN A 9 5.429 9.749 4.520 1.00 0.00 C ATOM 125 O ASN A 9 6.417 9.025 4.586 1.00 0.00 O ATOM 126 CB ASN A 9 5.191 10.027 7.024 1.00 0.00 C ATOM 127 CG ASN A 9 6.058 8.845 7.459 1.00 0.00 C ATOM 128 OD1 ASN A 9 5.533 7.768 7.725 1.00 0.00 O ATOM 129 ND2 ASN A 9 7.372 9.028 7.559 1.00 0.00 N ATOM 0 H ASN A 9 3.708 8.120 6.709 1.00 0.00 H new ATOM 0 HA ASN A 9 3.742 10.598 5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.820 10.911 6.919 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.465 10.244 7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.972 8.261 7.864 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.779 9.935 7.331 1.00 0.00 H new ATOM 135 N TYR A 10 5.223 10.492 3.429 1.00 0.00 N ATOM 136 CA TYR A 10 4.107 11.362 3.093 1.00 0.00 C ATOM 137 C TYR A 10 3.635 11.002 1.687 1.00 0.00 C ATOM 138 O TYR A 10 4.263 11.385 0.704 1.00 0.00 O ATOM 139 CB TYR A 10 4.545 12.831 3.195 1.00 0.00 C ATOM 140 CG TYR A 10 3.488 13.726 3.806 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.413 14.180 3.020 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.522 14.017 5.182 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.389 14.945 3.604 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.494 14.777 5.767 1.00 0.00 C ATOM 145 CZ TYR A 10 1.428 15.243 4.977 1.00 0.00 C ATOM 146 OH TYR A 10 0.423 15.970 5.539 1.00 0.00 O ATOM 0 H TYR A 10 5.916 10.494 2.680 1.00 0.00 H new ATOM 0 HA TYR A 10 3.279 11.226 3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.454 12.892 3.793 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.793 13.200 2.200 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.375 13.941 1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.339 13.656 5.790 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.571 15.304 2.997 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.523 15.003 6.823 1.00 0.00 H new ATOM 0 HH TYR A 10 0.600 16.088 6.496 1.00 0.00 H new ATOM 155 N ASN A 11 2.544 10.239 1.609 1.00 0.00 N ATOM 156 CA ASN A 11 1.941 9.707 0.392 1.00 0.00 C ATOM 157 C ASN A 11 2.747 8.530 -0.157 1.00 0.00 C ATOM 158 O ASN A 11 2.612 8.195 -1.333 1.00 0.00 O ATOM 159 CB ASN A 11 1.801 10.780 -0.707 1.00 0.00 C ATOM 160 CG ASN A 11 0.655 10.474 -1.670 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.308 9.794 -1.334 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.746 10.957 -2.902 1.00 0.00 N ATOM 0 H ASN A 11 2.029 9.961 2.445 1.00 0.00 H new ATOM 0 HA ASN A 11 0.944 9.366 0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.634 11.752 -0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.734 10.849 -1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.010 10.764 -3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.552 11.522 -3.170 1.00 0.00 H new ATOM 168 N CYS A 12 3.635 7.947 0.652 1.00 0.00 N ATOM 169 CA CYS A 12 4.679 7.059 0.155 1.00 0.00 C ATOM 170 C CYS A 12 4.295 5.610 0.426 1.00 0.00 C ATOM 171 O CYS A 12 3.616 5.330 1.409 1.00 0.00 O ATOM 172 CB CYS A 12 6.015 7.403 0.822 1.00 0.00 C ATOM 173 SG CYS A 12 6.702 9.039 0.449 1.00 0.00 S ATOM 0 H CYS A 12 3.648 8.078 1.663 1.00 0.00 H new ATOM 0 HA CYS A 12 4.788 7.192 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.889 7.323 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.747 6.650 0.530 1.00 0.00 H new ATOM 177 N VAL A 13 4.729 4.695 -0.442 1.00 0.00 N ATOM 178 CA VAL A 13 4.534 3.261 -0.258 1.00 0.00 C ATOM 179 C VAL A 13 5.632 2.709 0.663 1.00 0.00 C ATOM 180 O VAL A 13 6.324 3.477 1.336 1.00 0.00 O ATOM 181 CB VAL A 13 4.480 2.561 -1.634 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.342 3.143 -2.475 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.794 2.665 -2.423 1.00 0.00 C ATOM 0 H VAL A 13 5.229 4.933 -1.298 1.00 0.00 H new ATOM 0 HA VAL A 13 3.580 3.061 0.231 1.00 0.00 H new ATOM 0 HB VAL A 13 4.308 1.504 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.312 2.643 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.394 2.991 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.508 4.210 -2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.686 2.152 -3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.031 3.714 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.599 2.202 -1.852 1.00 0.00 H new ATOM 193 N TYR A 14 5.812 1.386 0.665 1.00 0.00 N ATOM 194 CA TYR A 14 6.942 0.694 1.261 1.00 0.00 C ATOM 195 C TYR A 14 7.646 -0.081 0.151 1.00 0.00 C ATOM 196 O TYR A 14 6.997 -0.529 -0.795 1.00 0.00 O ATOM 197 CB TYR A 14 6.441 -0.279 2.332 1.00 0.00 C ATOM 198 CG TYR A 14 5.877 0.405 3.559 1.00 0.00 C ATOM 199 CD1 TYR A 14 4.518 0.772 3.609 1.00 0.00 C ATOM 200 CD2 TYR A 14 6.720 0.683 4.648 1.00 0.00 C ATOM 201 CE1 TYR A 14 4.008 1.419 4.747 1.00 0.00 C ATOM 202 CE2 TYR A 14 6.213 1.348 5.776 1.00 0.00 C ATOM 203 CZ TYR A 14 4.862 1.731 5.818 1.00 0.00 C ATOM 204 OH TYR A 14 4.423 2.535 6.823 1.00 0.00 O ATOM 0 H TYR A 14 5.144 0.748 0.232 1.00 0.00 H new ATOM 0 HA TYR A 14 7.626 1.403 1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.673 -0.919 1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.263 -0.928 2.634 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.869 0.556 2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.758 0.385 4.618 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.960 1.676 4.798 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.862 1.565 6.612 1.00 0.00 H new ATOM 0 HH TYR A 14 4.972 3.346 6.856 1.00 0.00 H new ATOM 213 N HIS A 15 8.962 -0.273 0.278 1.00 0.00 N ATOM 214 CA HIS A 15 9.732 -1.121 -0.620 1.00 0.00 C ATOM 215 C HIS A 15 9.412 -2.584 -0.302 1.00 0.00 C ATOM 216 O HIS A 15 10.218 -3.299 0.292 1.00 0.00 O ATOM 217 CB HIS A 15 11.229 -0.807 -0.475 1.00 0.00 C ATOM 218 CG HIS A 15 11.603 0.631 -0.753 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.731 1.267 -0.285 1.00 0.00 N ATOM 220 CD2 HIS A 15 10.907 1.534 -1.515 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.708 2.528 -0.751 1.00 0.00 C ATOM 222 NE2 HIS A 15 11.615 2.739 -1.503 1.00 0.00 N ATOM 0 H HIS A 15 9.521 0.161 1.013 1.00 0.00 H new ATOM 0 HA HIS A 15 9.465 -0.930 -1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.543 -1.061 0.538 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.789 -1.451 -1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.977 1.347 -2.032 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.466 3.271 -0.548 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.354 3.606 -1.972 1.00 0.00 H new ATOM 229 N CYS A 16 8.198 -3.011 -0.653 1.00 0.00 N ATOM 230 CA CYS A 16 7.669 -4.311 -0.273 1.00 0.00 C ATOM 231 C CYS A 16 8.415 -5.450 -0.968 1.00 0.00 C ATOM 232 O CYS A 16 8.017 -5.945 -2.014 1.00 0.00 O ATOM 233 CB CYS A 16 6.141 -4.347 -0.417 1.00 0.00 C ATOM 234 SG CYS A 16 5.387 -4.356 -2.072 1.00 0.00 S ATOM 0 H CYS A 16 7.553 -2.455 -1.214 1.00 0.00 H new ATOM 0 HA CYS A 16 7.857 -4.475 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.786 -5.235 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.744 -3.483 0.116 1.00 0.00 H new ATOM 238 N ALA A 17 9.527 -5.874 -0.363 1.00 0.00 N ATOM 239 CA ALA A 17 10.391 -6.942 -0.855 1.00 0.00 C ATOM 240 C ALA A 17 9.624 -8.202 -1.275 1.00 0.00 C ATOM 241 O ALA A 17 10.064 -8.909 -2.180 1.00 0.00 O ATOM 242 CB ALA A 17 11.430 -7.279 0.217 1.00 0.00 C ATOM 0 H ALA A 17 9.859 -5.468 0.512 1.00 0.00 H new ATOM 0 HA ALA A 17 10.880 -6.576 -1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.079 -8.077 -0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.028 -6.394 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.923 -7.606 1.125 1.00 0.00 H new ATOM 248 N ARG A 18 8.504 -8.503 -0.607 1.00 0.00 N ATOM 249 CA ARG A 18 7.604 -9.582 -0.982 1.00 0.00 C ATOM 250 C ARG A 18 6.158 -9.106 -0.878 1.00 0.00 C ATOM 251 O ARG A 18 5.826 -8.268 -0.037 1.00 0.00 O ATOM 252 CB ARG A 18 7.826 -10.804 -0.075 1.00 0.00 C ATOM 253 CG ARG A 18 9.184 -11.494 -0.265 1.00 0.00 C ATOM 254 CD ARG A 18 9.303 -12.144 -1.649 1.00 0.00 C ATOM 255 NE ARG A 18 10.552 -12.908 -1.772 1.00 0.00 N ATOM 256 CZ ARG A 18 10.934 -13.559 -2.883 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.137 -13.559 -3.958 1.00 0.00 N ATOM 258 NH2 ARG A 18 12.106 -14.203 -2.913 1.00 0.00 N ATOM 0 H ARG A 18 8.200 -7.991 0.221 1.00 0.00 H new ATOM 0 HA ARG A 18 7.811 -9.874 -2.012 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.733 -10.491 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.034 -11.529 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.984 -10.765 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.317 -12.253 0.506 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.452 -12.804 -1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.267 -11.374 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 18 11.169 -12.947 -0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.244 -13.066 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.422 -14.052 -4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.711 -14.200 -2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.395 -14.697 -3.757 1.00 0.00 H new ATOM 269 N ASP A 19 5.293 -9.710 -1.690 1.00 0.00 N ATOM 270 CA ASP A 19 3.848 -9.664 -1.553 1.00 0.00 C ATOM 271 C ASP A 19 3.460 -10.064 -0.133 1.00 0.00 C ATOM 272 O ASP A 19 2.654 -9.394 0.502 1.00 0.00 O ATOM 273 CB ASP A 19 3.216 -10.596 -2.599 1.00 0.00 C ATOM 274 CG ASP A 19 3.651 -12.054 -2.454 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.789 -12.264 -1.965 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.840 -12.923 -2.826 1.00 0.00 O ATOM 0 H ASP A 19 5.596 -10.265 -2.490 1.00 0.00 H new ATOM 0 HA ASP A 19 3.478 -8.654 -1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.131 -10.539 -2.517 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.480 -10.243 -3.596 1.00 0.00 H new ATOM 280 N ALA A 20 4.077 -11.124 0.388 1.00 0.00 N ATOM 281 CA ALA A 20 3.904 -11.542 1.770 1.00 0.00 C ATOM 282 C ALA A 20 4.257 -10.416 2.748 1.00 0.00 C ATOM 283 O ALA A 20 3.523 -10.188 3.705 1.00 0.00 O ATOM 284 CB ALA A 20 4.739 -12.795 2.040 1.00 0.00 C ATOM 0 H ALA A 20 4.714 -11.717 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 20 2.852 -11.781 1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.606 -13.104 3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.415 -13.598 1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.791 -12.577 1.858 1.00 0.00 H new ATOM 290 N TYR A 21 5.359 -9.696 2.508 1.00 0.00 N ATOM 291 CA TYR A 21 5.743 -8.573 3.358 1.00 0.00 C ATOM 292 C TYR A 21 4.675 -7.486 3.288 1.00 0.00 C ATOM 293 O TYR A 21 4.281 -6.937 4.312 1.00 0.00 O ATOM 294 CB TYR A 21 7.119 -8.019 2.969 1.00 0.00 C ATOM 295 CG TYR A 21 7.527 -6.798 3.772 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.150 -5.515 3.333 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.181 -6.946 5.009 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.463 -4.382 4.102 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.494 -5.812 5.779 1.00 0.00 C ATOM 300 CZ TYR A 21 8.135 -4.531 5.326 1.00 0.00 C ATOM 301 OH TYR A 21 8.424 -3.427 6.072 1.00 0.00 O ATOM 0 H TYR A 21 5.997 -9.874 1.732 1.00 0.00 H new ATOM 0 HA TYR A 21 5.820 -8.928 4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.868 -8.800 3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.113 -7.762 1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.617 -5.401 2.400 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.443 -7.931 5.367 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.187 -3.398 3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.011 -5.926 6.720 1.00 0.00 H new ATOM 0 HH TYR A 21 8.889 -3.698 6.891 1.00 0.00 H new ATOM 310 N CYS A 22 4.201 -7.162 2.084 1.00 0.00 N ATOM 311 CA CYS A 22 3.093 -6.222 1.944 1.00 0.00 C ATOM 312 C CYS A 22 1.880 -6.701 2.740 1.00 0.00 C ATOM 313 O CYS A 22 1.351 -5.945 3.545 1.00 0.00 O ATOM 314 CB CYS A 22 2.731 -6.005 0.474 1.00 0.00 C ATOM 315 SG CYS A 22 1.201 -5.086 0.188 1.00 0.00 S ATOM 0 H CYS A 22 4.562 -7.532 1.205 1.00 0.00 H new ATOM 0 HA CYS A 22 3.413 -5.262 2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.551 -5.475 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.648 -6.978 -0.011 1.00 0.00 H new ATOM 319 N ASN A 23 1.464 -7.958 2.566 1.00 0.00 N ATOM 320 CA ASN A 23 0.328 -8.523 3.284 1.00 0.00 C ATOM 321 C ASN A 23 0.513 -8.386 4.797 1.00 0.00 C ATOM 322 O ASN A 23 -0.380 -7.902 5.491 1.00 0.00 O ATOM 323 CB ASN A 23 0.137 -9.987 2.874 1.00 0.00 C ATOM 324 CG ASN A 23 -1.116 -10.588 3.493 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.148 -10.669 2.838 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.050 -11.015 4.751 1.00 0.00 N ATOM 0 H ASN A 23 1.909 -8.611 1.921 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.572 -7.968 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.074 -10.055 1.788 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.008 -10.567 3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.873 -11.423 5.195 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.177 -10.935 5.272 1.00 0.00 H new ATOM 332 N GLU A 24 1.682 -8.793 5.303 1.00 0.00 N ATOM 333 CA GLU A 24 2.061 -8.605 6.690 1.00 0.00 C ATOM 334 C GLU A 24 1.823 -7.153 7.099 1.00 0.00 C ATOM 335 O GLU A 24 1.188 -6.892 8.118 1.00 0.00 O ATOM 336 CB GLU A 24 3.528 -9.018 6.894 1.00 0.00 C ATOM 337 CG GLU A 24 4.027 -8.544 8.262 1.00 0.00 C ATOM 338 CD GLU A 24 5.448 -8.970 8.591 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.058 -9.692 7.778 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.888 -8.511 9.669 1.00 0.00 O ATOM 0 H GLU A 24 2.394 -9.267 4.747 1.00 0.00 H new ATOM 0 HA GLU A 24 1.445 -9.239 7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.622 -10.101 6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.147 -8.590 6.105 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.968 -7.456 8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.358 -8.927 9.032 1.00 0.00 H new ATOM 345 N LEU A 25 2.356 -6.204 6.327 1.00 0.00 N ATOM 346 CA LEU A 25 2.282 -4.792 6.656 1.00 0.00 C ATOM 347 C LEU A 25 0.819 -4.371 6.785 1.00 0.00 C ATOM 348 O LEU A 25 0.433 -3.755 7.778 1.00 0.00 O ATOM 349 CB LEU A 25 3.067 -3.980 5.616 1.00 0.00 C ATOM 350 CG LEU A 25 3.370 -2.559 6.107 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.745 -2.123 5.600 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.309 -1.569 5.615 1.00 0.00 C ATOM 0 H LEU A 25 2.850 -6.400 5.457 1.00 0.00 H new ATOM 0 HA LEU A 25 2.748 -4.594 7.621 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.002 -4.492 5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.496 -3.929 4.689 1.00 0.00 H new ATOM 0 HG LEU A 25 3.360 -2.564 7.197 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.958 -1.113 5.950 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.506 -2.806 5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.753 -2.138 4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.548 -0.569 5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.292 -1.565 4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.331 -1.867 5.992 1.00 0.00 H new ATOM 363 N CYS A 26 -0.007 -4.752 5.811 1.00 0.00 N ATOM 364 CA CYS A 26 -1.442 -4.515 5.814 1.00 0.00 C ATOM 365 C CYS A 26 -2.042 -4.980 7.139 1.00 0.00 C ATOM 366 O CYS A 26 -2.656 -4.180 7.845 1.00 0.00 O ATOM 367 CB CYS A 26 -2.104 -5.213 4.619 1.00 0.00 C ATOM 368 SG CYS A 26 -1.458 -4.754 2.995 1.00 0.00 S ATOM 0 H CYS A 26 0.316 -5.246 4.979 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.630 -3.446 5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.994 -6.290 4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.172 -4.997 4.640 1.00 0.00 H new ATOM 372 N THR A 27 -1.812 -6.238 7.527 1.00 0.00 N ATOM 373 CA THR A 27 -2.325 -6.759 8.791 1.00 0.00 C ATOM 374 C THR A 27 -1.735 -6.025 9.999 1.00 0.00 C ATOM 375 O THR A 27 -2.401 -5.884 11.021 1.00 0.00 O ATOM 376 CB THR A 27 -2.123 -8.279 8.866 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.828 -8.662 8.454 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.116 -8.993 7.946 1.00 0.00 C ATOM 0 H THR A 27 -1.274 -6.912 6.982 1.00 0.00 H new ATOM 0 HA THR A 27 -3.398 -6.569 8.826 1.00 0.00 H new ATOM 0 HB THR A 27 -2.274 -8.558 9.909 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.231 -7.885 8.487 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.961 -10.070 8.009 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.134 -8.754 8.254 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.961 -8.664 6.918 1.00 0.00 H new ATOM 386 N LYS A 28 -0.497 -5.540 9.887 1.00 0.00 N ATOM 387 CA LYS A 28 0.163 -4.784 10.938 1.00 0.00 C ATOM 388 C LYS A 28 -0.487 -3.406 11.103 1.00 0.00 C ATOM 389 O LYS A 28 -0.452 -2.846 12.194 1.00 0.00 O ATOM 390 CB LYS A 28 1.665 -4.656 10.624 1.00 0.00 C ATOM 391 CG LYS A 28 2.508 -4.595 11.904 1.00 0.00 C ATOM 392 CD LYS A 28 3.999 -4.340 11.617 1.00 0.00 C ATOM 393 CE LYS A 28 4.671 -5.338 10.656 1.00 0.00 C ATOM 394 NZ LYS A 28 4.543 -6.745 11.087 1.00 0.00 N ATOM 0 H LYS A 28 0.076 -5.666 9.053 1.00 0.00 H new ATOM 0 HA LYS A 28 0.051 -5.317 11.882 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.984 -5.504 10.018 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.838 -3.758 10.031 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.125 -3.805 12.550 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.402 -5.532 12.450 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.105 -3.337 11.203 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.540 -4.353 12.563 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.232 -5.228 9.665 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.728 -5.088 10.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.375 -7.282 10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.479 -6.786 12.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.685 -7.159 10.670 1.00 0.00 H new ATOM 404 N ASN A 29 -1.029 -2.842 10.015 1.00 0.00 N ATOM 405 CA ASN A 29 -1.525 -1.468 9.998 1.00 0.00 C ATOM 406 C ASN A 29 -3.025 -1.443 10.261 1.00 0.00 C ATOM 407 O ASN A 29 -3.491 -0.716 11.134 1.00 0.00 O ATOM 408 CB ASN A 29 -1.183 -0.784 8.667 1.00 0.00 C ATOM 409 CG ASN A 29 0.265 -0.305 8.643 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.531 0.891 8.660 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.215 -1.233 8.613 1.00 0.00 N ATOM 0 H ASN A 29 -1.134 -3.329 9.125 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.032 -0.910 10.794 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.351 -1.480 7.845 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.851 0.063 8.509 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.197 -0.957 8.604 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.962 -2.221 8.599 1.00 0.00 H new ATOM 417 N GLY A 30 -3.785 -2.224 9.491 1.00 0.00 N ATOM 418 CA GLY A 30 -5.227 -2.328 9.633 1.00 0.00 C ATOM 419 C GLY A 30 -5.888 -2.679 8.306 1.00 0.00 C ATOM 420 O GLY A 30 -6.796 -1.976 7.868 1.00 0.00 O ATOM 0 H GLY A 30 -3.406 -2.806 8.744 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.468 -3.089 10.375 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.627 -1.384 10.003 1.00 0.00 H new ATOM 424 N ALA A 31 -5.446 -3.764 7.667 1.00 0.00 N ATOM 425 CA ALA A 31 -6.101 -4.335 6.497 1.00 0.00 C ATOM 426 C ALA A 31 -5.925 -5.847 6.530 1.00 0.00 C ATOM 427 O ALA A 31 -4.866 -6.323 6.924 1.00 0.00 O ATOM 428 CB ALA A 31 -5.500 -3.756 5.220 1.00 0.00 C ATOM 0 H ALA A 31 -4.611 -4.275 7.955 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.163 -4.089 6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.998 -4.191 4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.636 -2.675 5.212 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.436 -3.988 5.181 1.00 0.00 H new ATOM 434 N LYS A 32 -6.956 -6.607 6.153 1.00 0.00 N ATOM 435 CA LYS A 32 -6.947 -8.046 6.395 1.00 0.00 C ATOM 436 C LYS A 32 -5.887 -8.789 5.577 1.00 0.00 C ATOM 437 O LYS A 32 -5.395 -9.828 6.012 1.00 0.00 O ATOM 438 CB LYS A 32 -8.346 -8.659 6.255 1.00 0.00 C ATOM 439 CG LYS A 32 -8.789 -9.017 4.827 1.00 0.00 C ATOM 440 CD LYS A 32 -10.187 -9.640 4.943 1.00 0.00 C ATOM 441 CE LYS A 32 -10.762 -10.243 3.651 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.310 -9.216 2.746 1.00 0.00 N ATOM 0 H LYS A 32 -7.793 -6.255 5.687 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.650 -8.179 7.435 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.387 -9.563 6.863 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.070 -7.960 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.812 -8.129 4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.090 -9.717 4.369 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.154 -10.421 5.702 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.876 -8.875 5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.980 -10.799 3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.546 -10.956 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.805 -9.678 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.978 -8.614 3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.534 -8.631 2.374 1.00 0.00 H new ATOM 452 N SER A 33 -5.554 -8.286 4.388 1.00 0.00 N ATOM 453 CA SER A 33 -4.546 -8.895 3.529 1.00 0.00 C ATOM 454 C SER A 33 -3.993 -7.862 2.544 1.00 0.00 C ATOM 455 O SER A 33 -4.454 -6.723 2.538 1.00 0.00 O ATOM 456 CB SER A 33 -5.159 -10.114 2.820 1.00 0.00 C ATOM 457 OG SER A 33 -6.422 -9.800 2.256 1.00 0.00 O ATOM 0 H SER A 33 -5.977 -7.445 3.996 1.00 0.00 H new ATOM 0 HA SER A 33 -3.702 -9.242 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.484 -10.459 2.037 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.269 -10.933 3.530 1.00 0.00 H new ATOM 0 HG SER A 33 -6.787 -10.593 1.810 1.00 0.00 H new ATOM 462 N GLY A 34 -3.017 -8.238 1.709 1.00 0.00 N ATOM 463 CA GLY A 34 -2.554 -7.396 0.614 1.00 0.00 C ATOM 464 C GLY A 34 -1.577 -8.156 -0.273 1.00 0.00 C ATOM 465 O GLY A 34 -1.386 -9.355 -0.080 1.00 0.00 O ATOM 0 H GLY A 34 -2.531 -9.132 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.405 -7.060 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.072 -6.504 1.013 1.00 0.00 H new ATOM 469 N SER A 35 -0.954 -7.466 -1.230 1.00 0.00 N ATOM 470 CA SER A 35 0.068 -8.025 -2.104 1.00 0.00 C ATOM 471 C SER A 35 0.780 -6.883 -2.833 1.00 0.00 C ATOM 472 O SER A 35 0.305 -5.749 -2.811 1.00 0.00 O ATOM 473 CB SER A 35 -0.560 -9.030 -3.081 1.00 0.00 C ATOM 474 OG SER A 35 -1.653 -8.452 -3.770 1.00 0.00 O ATOM 0 H SER A 35 -1.153 -6.484 -1.420 1.00 0.00 H new ATOM 0 HA SER A 35 0.807 -8.570 -1.517 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.191 -9.364 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.895 -9.912 -2.536 1.00 0.00 H new ATOM 0 HG SER A 35 -2.035 -9.110 -4.387 1.00 0.00 H new ATOM 479 N CYS A 36 1.926 -7.169 -3.457 1.00 0.00 N ATOM 480 CA CYS A 36 2.731 -6.170 -4.154 1.00 0.00 C ATOM 481 C CYS A 36 2.362 -6.152 -5.640 1.00 0.00 C ATOM 482 O CYS A 36 2.886 -6.983 -6.382 1.00 0.00 O ATOM 483 CB CYS A 36 4.227 -6.507 -4.040 1.00 0.00 C ATOM 484 SG CYS A 36 5.023 -6.378 -2.428 1.00 0.00 S ATOM 0 H CYS A 36 2.322 -8.109 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 36 2.535 -5.200 -3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.364 -7.528 -4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.766 -5.855 -4.728 1.00 0.00 H new ATOM 488 N PRO A 37 1.488 -5.257 -6.133 1.00 0.00 N ATOM 489 CA PRO A 37 1.318 -5.111 -7.567 1.00 0.00 C ATOM 490 C PRO A 37 2.612 -4.571 -8.185 1.00 0.00 C ATOM 491 O PRO A 37 3.255 -3.683 -7.624 1.00 0.00 O ATOM 492 CB PRO A 37 0.148 -4.147 -7.753 1.00 0.00 C ATOM 493 CG PRO A 37 0.223 -3.286 -6.494 1.00 0.00 C ATOM 494 CD PRO A 37 0.643 -4.305 -5.431 1.00 0.00 C ATOM 0 HA PRO A 37 1.108 -6.058 -8.064 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.254 -3.550 -8.659 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.803 -4.674 -7.828 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.949 -2.480 -6.595 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.736 -2.824 -6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.184 -3.824 -4.616 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.225 -4.797 -4.992 1.00 0.00 H new ATOM 499 N TYR A 38 2.976 -5.139 -9.339 1.00 0.00 N ATOM 500 CA TYR A 38 4.197 -4.851 -10.085 1.00 0.00 C ATOM 501 C TYR A 38 3.900 -4.064 -11.362 1.00 0.00 C ATOM 502 O TYR A 38 4.705 -3.245 -11.806 1.00 0.00 O ATOM 503 CB TYR A 38 4.863 -6.186 -10.423 1.00 0.00 C ATOM 504 CG TYR A 38 5.250 -7.008 -9.204 1.00 0.00 C ATOM 505 CD1 TYR A 38 5.993 -6.417 -8.165 1.00 0.00 C ATOM 506 CD2 TYR A 38 4.786 -8.329 -9.058 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.262 -7.131 -6.988 1.00 0.00 C ATOM 508 CE2 TYR A 38 5.056 -9.046 -7.879 1.00 0.00 C ATOM 509 CZ TYR A 38 5.772 -8.438 -6.834 1.00 0.00 C ATOM 510 OH TYR A 38 6.030 -9.129 -5.687 1.00 0.00 O ATOM 0 H TYR A 38 2.398 -5.844 -9.796 1.00 0.00 H new ATOM 0 HA TYR A 38 4.859 -4.233 -9.479 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.185 -6.772 -11.044 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.756 -5.995 -11.018 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.359 -5.407 -8.275 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.221 -8.793 -9.853 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.845 -6.676 -6.201 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.713 -10.065 -7.777 1.00 0.00 H new ATOM 0 HH TYR A 38 5.619 -10.017 -5.741 1.00 0.00 H new ATOM 519 N LEU A 39 2.736 -4.339 -11.950 1.00 0.00 N ATOM 520 CA LEU A 39 2.122 -3.560 -13.016 1.00 0.00 C ATOM 521 C LEU A 39 0.881 -2.850 -12.459 1.00 0.00 C ATOM 522 O LEU A 39 -0.179 -2.868 -13.081 1.00 0.00 O ATOM 523 CB LEU A 39 1.759 -4.488 -14.190 1.00 0.00 C ATOM 524 CG LEU A 39 2.938 -5.311 -14.739 1.00 0.00 C ATOM 525 CD1 LEU A 39 2.438 -6.214 -15.872 1.00 0.00 C ATOM 526 CD2 LEU A 39 4.062 -4.414 -15.267 1.00 0.00 C ATOM 0 H LEU A 39 2.174 -5.147 -11.682 1.00 0.00 H new ATOM 0 HA LEU A 39 2.817 -2.807 -13.387 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.974 -5.172 -13.867 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.345 -3.886 -14.998 1.00 0.00 H new ATOM 0 HG LEU A 39 3.341 -5.908 -13.921 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.269 -6.799 -16.265 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.670 -6.886 -15.490 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.019 -5.600 -16.669 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.875 -5.034 -15.645 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.679 -3.787 -16.072 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.433 -3.782 -14.460 1.00 0.00 H new ATOM 537 N GLY A 40 0.994 -2.251 -11.269 1.00 0.00 N ATOM 538 CA GLY A 40 -0.108 -1.540 -10.639 1.00 0.00 C ATOM 539 C GLY A 40 -0.240 -0.121 -11.186 1.00 0.00 C ATOM 540 O GLY A 40 0.555 0.311 -12.026 1.00 0.00 O ATOM 0 H GLY A 40 1.854 -2.249 -10.721 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.037 -2.084 -10.807 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.050 -1.503 -9.561 1.00 0.00 H new ATOM 544 N GLU A 41 -1.180 0.650 -10.624 1.00 0.00 N ATOM 545 CA GLU A 41 -1.405 2.075 -10.885 1.00 0.00 C ATOM 546 C GLU A 41 -0.343 2.908 -10.141 1.00 0.00 C ATOM 547 O GLU A 41 -0.630 3.835 -9.387 1.00 0.00 O ATOM 548 CB GLU A 41 -2.835 2.415 -10.445 1.00 0.00 C ATOM 549 CG GLU A 41 -3.369 3.717 -11.052 1.00 0.00 C ATOM 550 CD GLU A 41 -4.736 4.076 -10.477 1.00 0.00 C ATOM 551 OE1 GLU A 41 -5.281 3.237 -9.724 1.00 0.00 O ATOM 552 OE2 GLU A 41 -5.206 5.186 -10.801 1.00 0.00 O ATOM 0 H GLU A 41 -1.837 0.276 -9.940 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.305 2.310 -11.945 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.497 1.595 -10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.863 2.492 -9.358 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.666 4.527 -10.857 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.443 3.613 -12.134 1.00 0.00 H new ATOM 557 N HIS A 42 0.903 2.487 -10.332 1.00 0.00 N ATOM 558 CA HIS A 42 2.092 2.812 -9.556 1.00 0.00 C ATOM 559 C HIS A 42 3.349 2.080 -10.078 1.00 0.00 C ATOM 560 O HIS A 42 4.398 2.156 -9.440 1.00 0.00 O ATOM 561 CB HIS A 42 1.848 2.399 -8.090 1.00 0.00 C ATOM 562 CG HIS A 42 2.655 3.193 -7.100 1.00 0.00 C ATOM 563 ND1 HIS A 42 4.015 3.127 -6.919 1.00 0.00 N ATOM 564 CD2 HIS A 42 2.152 4.061 -6.173 1.00 0.00 C ATOM 565 CE1 HIS A 42 4.333 3.976 -5.928 1.00 0.00 C ATOM 566 NE2 HIS A 42 3.234 4.585 -5.448 1.00 0.00 N ATOM 0 H HIS A 42 1.124 1.855 -11.101 1.00 0.00 H new ATOM 0 HA HIS A 42 2.271 3.884 -9.645 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.789 2.515 -7.860 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.085 1.341 -7.975 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.665 2.540 -7.442 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.110 4.301 -6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 42 5.336 4.147 -5.565 1.00 0.00 H new ATOM 573 N LYS A 43 3.272 1.309 -11.177 1.00 0.00 N ATOM 574 CA LYS A 43 4.171 0.197 -11.429 1.00 0.00 C ATOM 575 C LYS A 43 4.265 -0.693 -10.177 1.00 0.00 C ATOM 576 O LYS A 43 3.381 -1.519 -9.953 1.00 0.00 O ATOM 577 CB LYS A 43 5.510 0.704 -12.000 1.00 0.00 C ATOM 578 CG LYS A 43 6.409 -0.404 -12.571 1.00 0.00 C ATOM 579 CD LYS A 43 5.862 -0.952 -13.900 1.00 0.00 C ATOM 580 CE LYS A 43 6.764 -2.029 -14.519 1.00 0.00 C ATOM 581 NZ LYS A 43 8.078 -1.500 -14.943 1.00 0.00 N ATOM 0 H LYS A 43 2.578 1.450 -11.911 1.00 0.00 H new ATOM 0 HA LYS A 43 3.778 -0.456 -12.209 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.305 1.432 -12.785 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.053 1.228 -11.213 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.415 -0.013 -12.725 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.490 -1.216 -11.848 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.869 -1.369 -13.734 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.749 -0.130 -14.607 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.916 -2.830 -13.795 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.259 -2.469 -15.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.619 -2.252 -15.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.937 -0.709 -15.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.603 -1.166 -14.110 1.00 0.00 H new ATOM 591 N PHE A 44 5.306 -0.506 -9.362 1.00 0.00 N ATOM 592 CA PHE A 44 5.566 -1.283 -8.158 1.00 0.00 C ATOM 593 C PHE A 44 4.932 -0.573 -6.964 1.00 0.00 C ATOM 594 O PHE A 44 5.181 0.619 -6.777 1.00 0.00 O ATOM 595 CB PHE A 44 7.085 -1.409 -7.969 1.00 0.00 C ATOM 596 CG PHE A 44 7.522 -2.327 -6.840 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.426 -1.903 -5.500 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.087 -3.584 -7.132 1.00 0.00 C ATOM 599 CE1 PHE A 44 7.831 -2.756 -4.459 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.538 -4.414 -6.092 1.00 0.00 C ATOM 601 CZ PHE A 44 8.395 -4.007 -4.757 1.00 0.00 C ATOM 0 H PHE A 44 6.010 0.213 -9.531 1.00 0.00 H new ATOM 0 HA PHE A 44 5.136 -2.281 -8.243 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.522 -1.771 -8.900 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.496 -0.416 -7.788 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.040 -0.920 -5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.174 -3.910 -8.158 1.00 0.00 H new ATOM 0 HE1 PHE A 44 7.709 -2.450 -3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.995 -5.366 -6.320 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.719 -4.657 -3.957 1.00 0.00 H new ATOM 610 N ALA A 45 4.166 -1.287 -6.133 1.00 0.00 N ATOM 611 CA ALA A 45 3.689 -0.772 -4.854 1.00 0.00 C ATOM 612 C ALA A 45 3.334 -1.925 -3.919 1.00 0.00 C ATOM 613 O ALA A 45 3.489 -3.082 -4.297 1.00 0.00 O ATOM 614 CB ALA A 45 2.466 0.119 -5.081 1.00 0.00 C ATOM 0 H ALA A 45 3.861 -2.240 -6.332 1.00 0.00 H new ATOM 0 HA ALA A 45 4.480 -0.182 -4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.112 0.502 -4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.739 0.953 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.675 -0.463 -5.554 1.00 0.00 H new ATOM 620 N CYS A 46 2.821 -1.593 -2.727 1.00 0.00 N ATOM 621 CA CYS A 46 2.082 -2.487 -1.841 1.00 0.00 C ATOM 622 C CYS A 46 0.626 -2.034 -1.870 1.00 0.00 C ATOM 623 O CYS A 46 0.355 -0.857 -1.628 1.00 0.00 O ATOM 624 CB CYS A 46 2.622 -2.396 -0.410 1.00 0.00 C ATOM 625 SG CYS A 46 1.578 -3.155 0.865 1.00 0.00 S ATOM 0 H CYS A 46 2.916 -0.653 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 46 2.184 -3.521 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.604 -2.868 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.765 -1.345 -0.160 1.00 0.00 H new ATOM 629 N TYR A 47 -0.296 -2.939 -2.205 1.00 0.00 N ATOM 630 CA TYR A 47 -1.724 -2.673 -2.217 1.00 0.00 C ATOM 631 C TYR A 47 -2.367 -3.559 -1.160 1.00 0.00 C ATOM 632 O TYR A 47 -2.109 -4.762 -1.111 1.00 0.00 O ATOM 633 CB TYR A 47 -2.293 -2.908 -3.620 1.00 0.00 C ATOM 634 CG TYR A 47 -3.733 -2.465 -3.812 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.803 -3.340 -3.542 1.00 0.00 C ATOM 636 CD2 TYR A 47 -3.996 -1.200 -4.364 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.114 -2.972 -3.887 1.00 0.00 C ATOM 638 CE2 TYR A 47 -5.313 -0.810 -4.657 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.373 -1.699 -4.417 1.00 0.00 C ATOM 640 OH TYR A 47 -7.652 -1.345 -4.723 1.00 0.00 O ATOM 0 H TYR A 47 -0.060 -3.893 -2.479 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.938 -1.632 -1.976 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.668 -2.382 -4.342 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.222 -3.971 -3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.616 -4.293 -3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.179 -0.522 -4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.925 -3.671 -3.744 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.510 0.170 -5.065 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.662 -0.432 -5.079 1.00 0.00 H new ATOM 649 N CYS A 48 -3.174 -2.941 -0.299 1.00 0.00 N ATOM 650 CA CYS A 48 -3.837 -3.587 0.815 1.00 0.00 C ATOM 651 C CYS A 48 -5.325 -3.693 0.517 1.00 0.00 C ATOM 652 O CYS A 48 -5.898 -2.857 -0.186 1.00 0.00 O ATOM 653 CB CYS A 48 -3.620 -2.795 2.105 1.00 0.00 C ATOM 654 SG CYS A 48 -1.939 -2.753 2.762 1.00 0.00 S ATOM 0 H CYS A 48 -3.386 -1.946 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.415 -4.583 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.943 -1.768 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.274 -3.209 2.872 1.00 0.00 H new ATOM 658 N LYS A 49 -5.919 -4.743 1.071 1.00 0.00 N ATOM 659 CA LYS A 49 -7.308 -5.126 0.954 1.00 0.00 C ATOM 660 C LYS A 49 -7.965 -4.819 2.299 1.00 0.00 C ATOM 661 O LYS A 49 -7.349 -5.082 3.332 1.00 0.00 O ATOM 662 CB LYS A 49 -7.346 -6.636 0.640 1.00 0.00 C ATOM 663 CG LYS A 49 -8.560 -7.051 -0.198 1.00 0.00 C ATOM 664 CD LYS A 49 -8.435 -6.652 -1.673 1.00 0.00 C ATOM 665 CE LYS A 49 -7.455 -7.494 -2.494 1.00 0.00 C ATOM 666 NZ LYS A 49 -7.408 -7.005 -3.888 1.00 0.00 N ATOM 0 H LYS A 49 -5.396 -5.394 1.657 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.836 -4.591 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.435 -6.913 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.351 -7.195 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.690 -8.131 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.457 -6.595 0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.420 -6.716 -2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.125 -5.608 -1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.461 -7.445 -2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.760 -8.540 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.740 -7.583 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.355 -7.074 -4.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.096 -6.013 -3.898 1.00 0.00 H new ATOM 676 N ASP A 50 -9.179 -4.264 2.304 1.00 0.00 N ATOM 677 CA ASP A 50 -9.964 -4.033 3.511 1.00 0.00 C ATOM 678 C ASP A 50 -9.304 -2.986 4.423 1.00 0.00 C ATOM 679 O ASP A 50 -9.353 -3.102 5.646 1.00 0.00 O ATOM 680 CB ASP A 50 -10.206 -5.357 4.257 1.00 0.00 C ATOM 681 CG ASP A 50 -10.862 -6.443 3.429 1.00 0.00 C ATOM 682 OD1 ASP A 50 -10.194 -6.955 2.503 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.951 -6.934 3.803 1.00 0.00 O ATOM 0 H ASP A 50 -9.649 -3.958 1.452 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.932 -3.630 3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.251 -5.729 4.627 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.829 -5.158 5.129 1.00 0.00 H new ATOM 687 N LEU A 51 -8.720 -1.937 3.840 1.00 0.00 N ATOM 688 CA LEU A 51 -8.277 -0.761 4.578 1.00 0.00 C ATOM 689 C LEU A 51 -9.492 0.093 4.947 1.00 0.00 C ATOM 690 O LEU A 51 -10.357 0.308 4.095 1.00 0.00 O ATOM 691 CB LEU A 51 -7.362 0.115 3.706 1.00 0.00 C ATOM 692 CG LEU A 51 -5.923 -0.380 3.531 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.235 0.533 2.506 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.141 -0.319 4.848 1.00 0.00 C ATOM 0 H LEU A 51 -8.542 -1.883 2.837 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.742 -1.102 5.464 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.815 0.208 2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.331 1.115 4.138 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.943 -1.418 3.199 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.206 0.205 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.770 0.483 1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.240 1.560 2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.125 -0.678 4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.109 0.710 5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.632 -0.946 5.592 1.00 0.00 H new ATOM 705 N PRO A 52 -9.547 0.670 6.157 1.00 0.00 N ATOM 706 CA PRO A 52 -10.524 1.695 6.466 1.00 0.00 C ATOM 707 C PRO A 52 -10.200 2.973 5.686 1.00 0.00 C ATOM 708 O PRO A 52 -9.055 3.211 5.280 1.00 0.00 O ATOM 709 CB PRO A 52 -10.427 1.907 7.977 1.00 0.00 C ATOM 710 CG PRO A 52 -8.956 1.613 8.258 1.00 0.00 C ATOM 711 CD PRO A 52 -8.631 0.489 7.271 1.00 0.00 C ATOM 0 HA PRO A 52 -11.537 1.411 6.182 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.699 2.923 8.263 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.087 1.234 8.524 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.331 2.490 8.090 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.797 1.301 9.290 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.594 0.546 6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.764 -0.489 7.733 1.00 0.00 H new ATOM 716 N ASP A 53 -11.227 3.804 5.509 1.00 0.00 N ATOM 717 CA ASP A 53 -11.155 5.159 4.984 1.00 0.00 C ATOM 718 C ASP A 53 -10.029 5.938 5.677 1.00 0.00 C ATOM 719 O ASP A 53 -9.246 6.626 5.026 1.00 0.00 O ATOM 720 CB ASP A 53 -12.513 5.847 5.196 1.00 0.00 C ATOM 721 CG ASP A 53 -12.882 6.030 6.666 1.00 0.00 C ATOM 722 OD1 ASP A 53 -12.504 5.134 7.458 1.00 0.00 O ATOM 723 OD2 ASP A 53 -13.500 7.068 6.974 1.00 0.00 O ATOM 0 H ASP A 53 -12.182 3.531 5.742 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.931 5.132 3.918 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.497 6.822 4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.289 5.259 4.706 1.00 0.00 H new ATOM 727 N ASN A 54 -9.944 5.790 7.001 1.00 0.00 N ATOM 728 CA ASN A 54 -8.968 6.432 7.867 1.00 0.00 C ATOM 729 C ASN A 54 -7.538 6.301 7.343 1.00 0.00 C ATOM 730 O ASN A 54 -6.782 7.270 7.378 1.00 0.00 O ATOM 731 CB ASN A 54 -9.068 5.833 9.272 1.00 0.00 C ATOM 732 CG ASN A 54 -8.022 6.427 10.201 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.109 7.586 10.588 1.00 0.00 O ATOM 734 ND2 ASN A 54 -7.029 5.636 10.586 1.00 0.00 N ATOM 0 H ASN A 54 -10.587 5.190 7.517 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.199 7.497 7.891 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.063 6.015 9.677 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.939 4.752 9.219 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.313 5.989 11.220 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.982 4.675 10.248 1.00 0.00 H new ATOM 740 N VAL A 55 -7.140 5.110 6.883 1.00 0.00 N ATOM 741 CA VAL A 55 -5.782 4.934 6.380 1.00 0.00 C ATOM 742 C VAL A 55 -5.725 5.572 4.986 1.00 0.00 C ATOM 743 O VAL A 55 -6.539 5.202 4.138 1.00 0.00 O ATOM 744 CB VAL A 55 -5.379 3.450 6.371 1.00 0.00 C ATOM 745 CG1 VAL A 55 -4.001 3.262 5.715 1.00 0.00 C ATOM 746 CG2 VAL A 55 -5.293 2.914 7.808 1.00 0.00 C ATOM 0 H VAL A 55 -7.725 4.275 6.850 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.059 5.424 7.032 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.137 2.908 5.806 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.737 2.204 5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.035 3.623 4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.253 3.825 6.272 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.007 1.862 7.788 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.547 3.482 8.364 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.264 3.017 8.293 1.00 0.00 H new ATOM 756 N PRO A 56 -4.825 6.537 4.733 1.00 0.00 N ATOM 757 CA PRO A 56 -4.814 7.279 3.484 1.00 0.00 C ATOM 758 C PRO A 56 -4.408 6.388 2.308 1.00 0.00 C ATOM 759 O PRO A 56 -3.697 5.397 2.476 1.00 0.00 O ATOM 760 CB PRO A 56 -3.830 8.434 3.693 1.00 0.00 C ATOM 761 CG PRO A 56 -2.876 7.893 4.759 1.00 0.00 C ATOM 762 CD PRO A 56 -3.792 7.034 5.629 1.00 0.00 C ATOM 0 HA PRO A 56 -5.807 7.653 3.233 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.304 8.686 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.337 9.339 4.028 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.069 7.307 4.319 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.411 8.696 5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.241 6.212 6.087 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.225 7.619 6.440 1.00 0.00 H new ATOM 767 N ILE A 57 -4.870 6.767 1.114 1.00 0.00 N ATOM 768 CA ILE A 57 -4.560 6.094 -0.138 1.00 0.00 C ATOM 769 C ILE A 57 -3.377 6.808 -0.795 1.00 0.00 C ATOM 770 O ILE A 57 -3.273 8.031 -0.720 1.00 0.00 O ATOM 771 CB ILE A 57 -5.812 6.031 -1.038 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.263 7.383 -1.627 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.983 5.443 -0.237 1.00 0.00 C ATOM 774 CD1 ILE A 57 -5.710 7.624 -3.035 1.00 0.00 C ATOM 0 H ILE A 57 -5.485 7.572 0.994 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.267 5.059 0.039 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.527 5.405 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.352 7.417 -1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.937 8.189 -0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.870 5.397 -0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.725 4.439 0.100 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.186 6.075 0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.058 8.589 -3.402 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.620 7.619 -3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.057 6.835 -3.702 1.00 0.00 H new ATOM 785 N ARG A 58 -2.482 6.051 -1.431 1.00 0.00 N ATOM 786 CA ARG A 58 -1.352 6.592 -2.172 1.00 0.00 C ATOM 787 C ARG A 58 -1.902 7.353 -3.383 1.00 0.00 C ATOM 788 O ARG A 58 -2.301 6.734 -4.367 1.00 0.00 O ATOM 789 CB ARG A 58 -0.438 5.425 -2.589 1.00 0.00 C ATOM 790 CG ARG A 58 1.014 5.778 -2.914 1.00 0.00 C ATOM 791 CD ARG A 58 1.134 6.951 -3.886 1.00 0.00 C ATOM 792 NE ARG A 58 2.491 7.058 -4.448 1.00 0.00 N ATOM 793 CZ ARG A 58 3.064 8.205 -4.839 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.452 9.360 -4.615 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.227 8.218 -5.493 1.00 0.00 N ATOM 0 H ARG A 58 -2.526 5.032 -1.443 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.761 7.282 -1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.438 4.688 -1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.876 4.944 -3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.539 6.022 -1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.508 4.906 -3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.414 6.828 -4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.880 7.877 -3.371 1.00 0.00 H new ATOM 0 HE ARG A 58 3.033 6.199 -4.547 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.546 9.375 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.887 10.234 -4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.702 7.341 -5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.641 9.105 -5.779 1.00 0.00 H new ATOM 806 N VAL A 59 -1.931 8.687 -3.344 1.00 0.00 N ATOM 807 CA VAL A 59 -2.373 9.474 -4.475 1.00 0.00 C ATOM 808 C VAL A 59 -1.255 9.364 -5.518 1.00 0.00 C ATOM 809 O VAL A 59 -0.102 9.616 -5.157 1.00 0.00 O ATOM 810 CB VAL A 59 -2.639 10.904 -3.971 1.00 0.00 C ATOM 811 CG1 VAL A 59 -2.488 11.940 -5.077 1.00 0.00 C ATOM 812 CG2 VAL A 59 -4.037 10.990 -3.347 1.00 0.00 C ATOM 0 H VAL A 59 -1.650 9.238 -2.533 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.301 9.137 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.889 11.130 -3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.685 12.934 -4.674 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.473 11.904 -5.473 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.197 11.725 -5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.216 12.005 -2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.786 10.729 -4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.104 10.297 -2.509 1.00 0.00 H new ATOM 822 N PRO A 60 -1.534 8.950 -6.766 1.00 0.00 N ATOM 823 CA PRO A 60 -0.507 8.604 -7.740 1.00 0.00 C ATOM 824 C PRO A 60 0.212 9.852 -8.267 1.00 0.00 C ATOM 825 O PRO A 60 -0.073 10.340 -9.357 1.00 0.00 O ATOM 826 CB PRO A 60 -1.237 7.818 -8.837 1.00 0.00 C ATOM 827 CG PRO A 60 -2.657 8.379 -8.783 1.00 0.00 C ATOM 828 CD PRO A 60 -2.855 8.634 -7.290 1.00 0.00 C ATOM 0 HA PRO A 60 0.289 8.001 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.780 7.972 -9.815 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.220 6.746 -8.643 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.754 9.294 -9.367 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.388 7.672 -9.174 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.550 9.457 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.273 7.757 -6.795 1.00 0.00 H new ATOM 833 N GLY A 61 1.174 10.361 -7.494 1.00 0.00 N ATOM 834 CA GLY A 61 2.027 11.464 -7.904 1.00 0.00 C ATOM 835 C GLY A 61 3.202 11.627 -6.942 1.00 0.00 C ATOM 836 O GLY A 61 3.898 10.656 -6.627 1.00 0.00 O ATOM 0 H GLY A 61 1.380 10.011 -6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.399 11.286 -8.913 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.447 12.386 -7.936 1.00 0.00 H new ATOM 840 N LYS A 62 3.408 12.849 -6.440 1.00 0.00 N ATOM 841 CA LYS A 62 4.470 13.139 -5.485 1.00 0.00 C ATOM 842 C LYS A 62 4.303 12.281 -4.225 1.00 0.00 C ATOM 843 O LYS A 62 3.203 11.820 -3.917 1.00 0.00 O ATOM 844 CB LYS A 62 4.490 14.632 -5.114 1.00 0.00 C ATOM 845 CG LYS A 62 5.074 15.554 -6.200 1.00 0.00 C ATOM 846 CD LYS A 62 4.124 15.958 -7.340 1.00 0.00 C ATOM 847 CE LYS A 62 2.936 16.796 -6.834 1.00 0.00 C ATOM 848 NZ LYS A 62 2.183 17.431 -7.939 1.00 0.00 N ATOM 0 H LYS A 62 2.841 13.660 -6.687 1.00 0.00 H new ATOM 0 HA LYS A 62 5.422 12.894 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.472 14.952 -4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.069 14.758 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.435 16.463 -5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.941 15.059 -6.638 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.677 16.527 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.750 15.062 -7.835 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.264 16.159 -6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.301 17.568 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.394 17.984 -7.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.815 18.060 -8.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.810 16.695 -8.573 1.00 0.00 H new ATOM 858 N CYS A 63 5.408 12.055 -3.520 1.00 0.00 N ATOM 859 CA CYS A 63 5.502 11.413 -2.216 1.00 0.00 C ATOM 860 C CYS A 63 6.773 12.024 -1.618 1.00 0.00 C ATOM 861 O CYS A 63 7.673 12.370 -2.386 1.00 0.00 O ATOM 862 CB CYS A 63 5.593 9.880 -2.375 1.00 0.00 C ATOM 863 SG CYS A 63 7.022 9.053 -1.612 1.00 0.00 S ATOM 0 H CYS A 63 6.324 12.336 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 63 4.634 11.574 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.686 9.442 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.598 9.650 -3.440 1.00 0.00 H new ATOM 867 N HIS A 64 6.833 12.260 -0.305 1.00 0.00 N ATOM 868 CA HIS A 64 7.946 12.981 0.303 1.00 0.00 C ATOM 869 C HIS A 64 8.085 12.604 1.772 1.00 0.00 C ATOM 870 O HIS A 64 7.393 11.705 2.243 1.00 0.00 O ATOM 871 CB HIS A 64 7.764 14.496 0.118 1.00 0.00 C ATOM 872 CG HIS A 64 6.434 15.035 0.586 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.202 15.744 1.745 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.254 14.986 -0.110 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.906 16.103 1.745 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.288 15.663 0.637 1.00 0.00 N ATOM 0 H HIS A 64 6.118 11.959 0.357 1.00 0.00 H new ATOM 0 HA HIS A 64 8.871 12.695 -0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.559 15.012 0.656 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.886 14.736 -0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.099 14.509 -1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 64 4.427 16.669 2.530 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.307 15.797 0.390 1.00 0.00 H new TER 883 HIS A 64