USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 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 5 TYR OH : rot 152:sc= 0 USER MOD Set 1.2: A 42 HIS : no HE2:sc= 0.385 K(o=0.38,f=-3.9!) USER MOD Set 2.1: A 23 ASN : amide:sc= 0.771 K(o=1.7,f=2.6) USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0.937 USER MOD Single : A 1 VAL N :NH3+ -110:sc= -0.306 (180deg=-0.478) USER MOD Single : A 8 GLN : amide:sc= 0.893 K(o=0.89,f=-1.2) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.27) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.87 K(o=1.9,f=-9.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= 0.122 K(o=0.12,f=-2.6!) USER MOD Single : A 21 TYR OH : rot 130:sc= 0 USER MOD Single : A 27 THR OG1 : rot -25:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= 1.27 (180deg=1.18) USER MOD Single : A 29 ASN : amide:sc= -1.01 K(o=-1,f=-5.4!) USER MOD Single : A 32 LYS NZ :NH3+ -121:sc= 1.14 (180deg=-0.217) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 48:sc= 0.203 USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= 1.21 (180deg=0.99) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 149:sc= 1.18 (180deg=-0.555) 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= -0.185 X(o=-0.18,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.268 0.760 5.671 1.00 0.00 N ATOM 2 CA VAL A 1 -13.052 0.154 5.160 1.00 0.00 C ATOM 3 C VAL A 1 -13.057 0.257 3.634 1.00 0.00 C ATOM 4 O VAL A 1 -14.101 0.528 3.040 1.00 0.00 O ATOM 5 CB VAL A 1 -12.923 -1.305 5.640 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.813 -1.386 7.167 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.100 -2.174 5.177 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.035 1.648 6.160 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.915 0.959 4.881 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.727 0.108 6.338 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.181 0.685 5.544 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.008 -1.690 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.724 -2.429 7.471 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.933 -0.835 7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.704 -0.952 7.620 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.965 -3.193 5.539 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.030 -1.768 5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.142 -2.179 4.088 1.00 0.00 H new ATOM 17 N ARG A 2 -11.898 0.058 3.004 1.00 0.00 N ATOM 18 CA ARG A 2 -11.749 0.023 1.559 1.00 0.00 C ATOM 19 C ARG A 2 -10.522 -0.811 1.226 1.00 0.00 C ATOM 20 O ARG A 2 -9.712 -1.092 2.102 1.00 0.00 O ATOM 21 CB ARG A 2 -11.595 1.443 0.994 1.00 0.00 C ATOM 22 CG ARG A 2 -10.451 2.210 1.674 1.00 0.00 C ATOM 23 CD ARG A 2 -10.216 3.558 0.982 1.00 0.00 C ATOM 24 NE ARG A 2 -9.748 4.606 1.901 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.542 4.765 2.462 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.612 3.810 2.456 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.291 5.906 3.090 1.00 0.00 N ATOM 0 H ARG A 2 -11.019 -0.086 3.502 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.638 -0.419 1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.408 1.389 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.528 1.990 1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.689 2.372 2.725 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.538 1.615 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.483 3.428 0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.143 3.884 0.511 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.441 5.313 2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.805 2.913 2.011 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.707 3.977 2.896 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.007 6.631 3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.382 6.058 3.528 1.00 0.00 H new ATOM 38 N ASP A 3 -10.337 -1.124 -0.050 1.00 0.00 N ATOM 39 CA ASP A 3 -9.072 -1.650 -0.540 1.00 0.00 C ATOM 40 C ASP A 3 -8.309 -0.458 -1.100 1.00 0.00 C ATOM 41 O ASP A 3 -8.933 0.462 -1.634 1.00 0.00 O ATOM 42 CB ASP A 3 -9.272 -2.703 -1.633 1.00 0.00 C ATOM 43 CG ASP A 3 -10.045 -3.941 -1.216 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.213 -4.168 0.003 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.336 -4.722 -2.152 1.00 0.00 O ATOM 0 H ASP A 3 -11.054 -1.021 -0.768 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.532 -2.145 0.267 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.791 -2.237 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.293 -3.013 -1.997 1.00 0.00 H new ATOM 49 N ALA A 4 -6.983 -0.433 -0.971 1.00 0.00 N ATOM 50 CA ALA A 4 -6.219 0.734 -1.389 1.00 0.00 C ATOM 51 C ALA A 4 -4.739 0.416 -1.506 1.00 0.00 C ATOM 52 O ALA A 4 -4.231 -0.456 -0.806 1.00 0.00 O ATOM 53 CB ALA A 4 -6.404 1.867 -0.376 1.00 0.00 C ATOM 0 H ALA A 4 -6.426 -1.196 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.589 1.038 -2.368 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.830 2.737 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.460 2.131 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.054 1.540 0.603 1.00 0.00 H new ATOM 59 N TYR A 5 -4.043 1.181 -2.349 1.00 0.00 N ATOM 60 CA TYR A 5 -2.597 1.261 -2.294 1.00 0.00 C ATOM 61 C TYR A 5 -2.247 1.906 -0.963 1.00 0.00 C ATOM 62 O TYR A 5 -2.627 3.056 -0.753 1.00 0.00 O ATOM 63 CB TYR A 5 -2.071 2.135 -3.433 1.00 0.00 C ATOM 64 CG TYR A 5 -2.313 1.586 -4.818 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.556 0.493 -5.272 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.252 2.195 -5.669 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.719 0.026 -6.586 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.410 1.730 -6.985 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.621 0.668 -7.452 1.00 0.00 C ATOM 70 OH TYR A 5 -2.708 0.299 -8.760 1.00 0.00 O ATOM 0 H TYR A 5 -4.468 1.754 -3.079 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.151 0.271 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.536 3.118 -3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.999 2.278 -3.297 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.850 0.013 -4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.851 3.019 -5.311 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.152 -0.826 -6.931 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.138 2.190 -7.637 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.611 0.485 -9.093 1.00 0.00 H new ATOM 79 N ILE A 6 -1.572 1.202 -0.055 1.00 0.00 N ATOM 80 CA ILE A 6 -1.214 1.827 1.202 1.00 0.00 C ATOM 81 C ILE A 6 -0.185 2.930 0.959 1.00 0.00 C ATOM 82 O ILE A 6 0.652 2.817 0.061 1.00 0.00 O ATOM 83 CB ILE A 6 -0.738 0.775 2.211 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.660 1.434 3.594 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.603 0.134 1.816 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.662 0.374 4.684 1.00 0.00 C ATOM 0 H ILE A 6 -1.274 0.233 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.093 2.299 1.642 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.456 -0.045 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.245 2.038 3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.505 2.108 3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.890 -0.602 2.567 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.501 -0.356 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.370 0.905 1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.606 0.856 5.660 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.579 -0.212 4.620 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.198 -0.283 4.554 1.00 0.00 H new ATOM 97 N ALA A 7 -0.249 3.994 1.759 1.00 0.00 N ATOM 98 CA ALA A 7 0.699 5.091 1.710 1.00 0.00 C ATOM 99 C ALA A 7 1.124 5.464 3.123 1.00 0.00 C ATOM 100 O ALA A 7 0.323 5.389 4.053 1.00 0.00 O ATOM 101 CB ALA A 7 0.051 6.287 1.019 1.00 0.00 C ATOM 0 H ALA A 7 -0.973 4.114 2.467 1.00 0.00 H new ATOM 0 HA ALA A 7 1.582 4.789 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.761 7.113 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.238 6.009 0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.834 6.594 1.577 1.00 0.00 H new ATOM 107 N GLN A 8 2.380 5.892 3.258 1.00 0.00 N ATOM 108 CA GLN A 8 2.935 6.503 4.452 1.00 0.00 C ATOM 109 C GLN A 8 3.403 7.919 4.107 1.00 0.00 C ATOM 110 O GLN A 8 3.378 8.324 2.940 1.00 0.00 O ATOM 111 CB GLN A 8 4.080 5.640 5.006 1.00 0.00 C ATOM 112 CG GLN A 8 5.100 5.257 3.923 1.00 0.00 C ATOM 113 CD GLN A 8 6.411 4.718 4.480 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.631 4.693 5.687 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.305 4.286 3.597 1.00 0.00 N ATOM 0 H GLN A 8 3.061 5.816 2.503 1.00 0.00 H new ATOM 0 HA GLN A 8 2.177 6.568 5.232 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.587 6.183 5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.667 4.734 5.449 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.657 4.506 3.269 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.309 6.132 3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.094 4.319 2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.202 3.921 3.917 1.00 0.00 H new ATOM 122 N ASN A 9 3.833 8.650 5.142 1.00 0.00 N ATOM 123 CA ASN A 9 4.407 9.989 5.065 1.00 0.00 C ATOM 124 C ASN A 9 5.437 10.070 3.932 1.00 0.00 C ATOM 125 O ASN A 9 6.513 9.496 4.068 1.00 0.00 O ATOM 126 CB ASN A 9 5.090 10.345 6.394 1.00 0.00 C ATOM 127 CG ASN A 9 4.078 10.557 7.514 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.362 11.551 7.527 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.996 9.622 8.458 1.00 0.00 N ATOM 0 H ASN A 9 3.786 8.303 6.100 1.00 0.00 H new ATOM 0 HA ASN A 9 3.601 10.695 4.865 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.779 9.548 6.673 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.685 11.250 6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.324 9.723 9.218 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.605 8.805 8.421 1.00 0.00 H new ATOM 135 N TYR A 10 5.172 10.760 2.820 1.00 0.00 N ATOM 136 CA TYR A 10 3.926 11.380 2.399 1.00 0.00 C ATOM 137 C TYR A 10 3.647 10.932 0.968 1.00 0.00 C ATOM 138 O TYR A 10 4.338 11.345 0.041 1.00 0.00 O ATOM 139 CB TYR A 10 4.033 12.908 2.515 1.00 0.00 C ATOM 140 CG TYR A 10 2.925 13.520 3.344 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.701 13.860 2.738 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.065 13.618 4.740 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.623 14.298 3.525 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.985 14.052 5.527 1.00 0.00 C ATOM 145 CZ TYR A 10 0.764 14.389 4.921 1.00 0.00 C ATOM 146 OH TYR A 10 -0.285 14.790 5.694 1.00 0.00 O ATOM 0 H TYR A 10 5.904 10.910 2.126 1.00 0.00 H new ATOM 0 HA TYR A 10 3.097 11.074 3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.995 13.166 2.958 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.015 13.344 1.516 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.590 13.784 1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.004 13.359 5.208 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.314 14.565 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.094 14.126 6.599 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.014 14.795 6.636 1.00 0.00 H new ATOM 155 N ASN A 11 2.651 10.058 0.812 1.00 0.00 N ATOM 156 CA ASN A 11 2.266 9.395 -0.429 1.00 0.00 C ATOM 157 C ASN A 11 3.312 8.371 -0.857 1.00 0.00 C ATOM 158 O ASN A 11 3.368 7.996 -2.030 1.00 0.00 O ATOM 159 CB ASN A 11 2.006 10.382 -1.583 1.00 0.00 C ATOM 160 CG ASN A 11 0.916 9.864 -2.524 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.046 9.237 -2.101 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.038 10.098 -3.824 1.00 0.00 N ATOM 0 H ASN A 11 2.059 9.780 1.595 1.00 0.00 H new ATOM 0 HA ASN A 11 1.327 8.885 -0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.709 11.349 -1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.928 10.541 -2.143 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.329 9.755 -4.473 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.840 10.621 -4.175 1.00 0.00 H new ATOM 168 N CYS A 12 4.179 7.941 0.058 1.00 0.00 N ATOM 169 CA CYS A 12 5.310 7.099 -0.284 1.00 0.00 C ATOM 170 C CYS A 12 4.913 5.667 0.051 1.00 0.00 C ATOM 171 O CYS A 12 4.215 5.440 1.037 1.00 0.00 O ATOM 172 CB CYS A 12 6.551 7.574 0.475 1.00 0.00 C ATOM 173 SG CYS A 12 7.040 9.307 0.200 1.00 0.00 S ATOM 0 H CYS A 12 4.113 8.168 1.050 1.00 0.00 H new ATOM 0 HA CYS A 12 5.565 7.154 -1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.377 7.431 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.388 6.933 0.200 1.00 0.00 H new ATOM 177 N VAL A 13 5.306 4.708 -0.787 1.00 0.00 N ATOM 178 CA VAL A 13 5.060 3.296 -0.526 1.00 0.00 C ATOM 179 C VAL A 13 6.105 2.782 0.470 1.00 0.00 C ATOM 180 O VAL A 13 6.957 3.546 0.928 1.00 0.00 O ATOM 181 CB VAL A 13 5.040 2.497 -1.846 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.893 2.975 -2.745 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.363 2.577 -2.621 1.00 0.00 C ATOM 0 H VAL A 13 5.801 4.890 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 13 4.077 3.160 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 13 4.890 1.454 -1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.894 2.401 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.943 2.832 -2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.026 4.032 -2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.283 1.994 -3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.577 3.617 -2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.169 2.177 -2.006 1.00 0.00 H new ATOM 193 N TYR A 14 6.049 1.489 0.797 1.00 0.00 N ATOM 194 CA TYR A 14 7.077 0.805 1.569 1.00 0.00 C ATOM 195 C TYR A 14 8.003 0.058 0.612 1.00 0.00 C ATOM 196 O TYR A 14 7.618 -0.252 -0.518 1.00 0.00 O ATOM 197 CB TYR A 14 6.420 -0.164 2.556 1.00 0.00 C ATOM 198 CG TYR A 14 5.541 0.521 3.580 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.123 1.150 4.696 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.145 0.551 3.411 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.311 1.764 5.662 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.335 1.179 4.372 1.00 0.00 C ATOM 203 CZ TYR A 14 3.915 1.770 5.505 1.00 0.00 C ATOM 204 OH TYR A 14 3.117 2.327 6.459 1.00 0.00 O ATOM 0 H TYR A 14 5.275 0.883 0.527 1.00 0.00 H new ATOM 0 HA TYR A 14 7.663 1.528 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.822 -0.886 2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.198 -0.726 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.197 1.160 4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.696 0.092 2.543 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.759 2.232 6.526 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.264 1.207 4.238 1.00 0.00 H new ATOM 0 HH TYR A 14 2.178 2.245 6.189 1.00 0.00 H new ATOM 213 N HIS A 15 9.219 -0.256 1.067 1.00 0.00 N ATOM 214 CA HIS A 15 10.171 -1.030 0.288 1.00 0.00 C ATOM 215 C HIS A 15 9.720 -2.493 0.248 1.00 0.00 C ATOM 216 O HIS A 15 10.266 -3.342 0.952 1.00 0.00 O ATOM 217 CB HIS A 15 11.586 -0.854 0.861 1.00 0.00 C ATOM 218 CG HIS A 15 12.643 -1.556 0.044 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.751 -2.919 -0.122 1.00 0.00 N ATOM 220 CD2 HIS A 15 13.615 -0.968 -0.722 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.768 -3.146 -0.970 1.00 0.00 C ATOM 222 NE2 HIS A 15 14.326 -1.988 -1.362 1.00 0.00 N ATOM 0 H HIS A 15 9.565 0.022 1.986 1.00 0.00 H new ATOM 0 HA HIS A 15 10.204 -0.671 -0.741 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.821 0.209 0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.609 -1.237 1.881 1.00 0.00 H new ATOM 0 HD1 HIS A 15 12.165 -3.628 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.799 0.092 -0.815 1.00 0.00 H new ATOM 0 HE1 HIS A 15 14.092 -4.124 -1.292 1.00 0.00 H new ATOM 229 N CYS A 16 8.720 -2.780 -0.588 1.00 0.00 N ATOM 230 CA CYS A 16 8.210 -4.123 -0.828 1.00 0.00 C ATOM 231 C CYS A 16 9.334 -5.136 -1.048 1.00 0.00 C ATOM 232 O CYS A 16 9.939 -5.182 -2.117 1.00 0.00 O ATOM 233 CB CYS A 16 7.257 -4.127 -2.021 1.00 0.00 C ATOM 234 SG CYS A 16 6.893 -5.781 -2.659 1.00 0.00 S ATOM 0 H CYS A 16 8.233 -2.064 -1.128 1.00 0.00 H new ATOM 0 HA CYS A 16 7.667 -4.426 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.323 -3.646 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.689 -3.526 -2.821 1.00 0.00 H new ATOM 238 N ALA A 17 9.590 -5.968 -0.038 1.00 0.00 N ATOM 239 CA ALA A 17 10.415 -7.156 -0.186 1.00 0.00 C ATOM 240 C ALA A 17 9.624 -8.241 -0.922 1.00 0.00 C ATOM 241 O ALA A 17 10.186 -9.001 -1.708 1.00 0.00 O ATOM 242 CB ALA A 17 10.867 -7.641 1.193 1.00 0.00 C ATOM 0 H ALA A 17 9.228 -5.832 0.906 1.00 0.00 H new ATOM 0 HA ALA A 17 11.302 -6.921 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.485 -8.532 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.445 -6.857 1.683 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.993 -7.880 1.799 1.00 0.00 H new ATOM 248 N ARG A 18 8.317 -8.333 -0.645 1.00 0.00 N ATOM 249 CA ARG A 18 7.428 -9.321 -1.232 1.00 0.00 C ATOM 250 C ARG A 18 5.988 -8.956 -0.882 1.00 0.00 C ATOM 251 O ARG A 18 5.754 -8.211 0.074 1.00 0.00 O ATOM 252 CB ARG A 18 7.766 -10.714 -0.664 1.00 0.00 C ATOM 253 CG ARG A 18 7.285 -11.888 -1.528 1.00 0.00 C ATOM 254 CD ARG A 18 7.837 -11.808 -2.960 1.00 0.00 C ATOM 255 NE ARG A 18 8.037 -13.146 -3.540 1.00 0.00 N ATOM 256 CZ ARG A 18 9.083 -13.947 -3.272 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.021 -13.545 -2.405 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.182 -15.144 -3.861 1.00 0.00 N ATOM 0 H ARG A 18 7.847 -7.706 0.008 1.00 0.00 H new ATOM 0 HA ARG A 18 7.550 -9.338 -2.315 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.846 -10.789 -0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.324 -10.805 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.596 -12.827 -1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.195 -11.894 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.148 -11.239 -3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.784 -11.268 -2.956 1.00 0.00 H new ATOM 0 HE ARG A 18 7.332 -13.490 -4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.940 -12.635 -1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.817 -14.149 -2.198 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.463 -15.451 -4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.977 -15.749 -3.656 1.00 0.00 H new ATOM 269 N ASP A 19 5.034 -9.544 -1.604 1.00 0.00 N ATOM 270 CA ASP A 19 3.629 -9.566 -1.243 1.00 0.00 C ATOM 271 C ASP A 19 3.471 -9.891 0.232 1.00 0.00 C ATOM 272 O ASP A 19 2.880 -9.104 0.955 1.00 0.00 O ATOM 273 CB ASP A 19 2.901 -10.598 -2.106 1.00 0.00 C ATOM 274 CG ASP A 19 3.092 -10.266 -3.569 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.219 -10.547 -4.038 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.152 -9.671 -4.140 1.00 0.00 O ATOM 0 H ASP A 19 5.230 -10.030 -2.479 1.00 0.00 H new ATOM 0 HA ASP A 19 3.192 -8.583 -1.421 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.285 -11.597 -1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.839 -10.607 -1.861 1.00 0.00 H new ATOM 280 N ALA A 20 4.026 -11.021 0.681 1.00 0.00 N ATOM 281 CA ALA A 20 3.975 -11.470 2.071 1.00 0.00 C ATOM 282 C ALA A 20 4.406 -10.366 3.043 1.00 0.00 C ATOM 283 O ALA A 20 3.675 -10.054 3.976 1.00 0.00 O ATOM 284 CB ALA A 20 4.850 -12.716 2.238 1.00 0.00 C ATOM 0 H ALA A 20 4.534 -11.662 0.072 1.00 0.00 H new ATOM 0 HA ALA A 20 2.942 -11.719 2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.812 -13.051 3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.482 -13.509 1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.879 -12.476 1.972 1.00 0.00 H new ATOM 290 N TYR A 21 5.572 -9.749 2.822 1.00 0.00 N ATOM 291 CA TYR A 21 6.035 -8.624 3.635 1.00 0.00 C ATOM 292 C TYR A 21 4.947 -7.550 3.725 1.00 0.00 C ATOM 293 O TYR A 21 4.571 -7.102 4.808 1.00 0.00 O ATOM 294 CB TYR A 21 7.336 -8.073 3.038 1.00 0.00 C ATOM 295 CG TYR A 21 7.676 -6.646 3.420 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.341 -6.370 4.627 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.279 -5.586 2.583 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.642 -5.042 4.977 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.576 -4.259 2.936 1.00 0.00 C ATOM 300 CZ TYR A 21 8.265 -3.987 4.127 1.00 0.00 C ATOM 301 OH TYR A 21 8.549 -2.696 4.462 1.00 0.00 O ATOM 0 H TYR A 21 6.217 -10.015 2.078 1.00 0.00 H new ATOM 0 HA TYR A 21 6.240 -8.959 4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.159 -8.719 3.345 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.271 -8.134 1.952 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.621 -7.179 5.286 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.745 -5.793 1.667 1.00 0.00 H new ATOM 0 HE1 TYR A 21 9.163 -4.832 5.899 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.274 -3.448 2.290 1.00 0.00 H new ATOM 0 HH TYR A 21 8.982 -2.249 3.705 1.00 0.00 H new ATOM 310 N CYS A 22 4.429 -7.133 2.571 1.00 0.00 N ATOM 311 CA CYS A 22 3.380 -6.124 2.555 1.00 0.00 C ATOM 312 C CYS A 22 2.085 -6.632 3.192 1.00 0.00 C ATOM 313 O CYS A 22 1.374 -5.857 3.814 1.00 0.00 O ATOM 314 CB CYS A 22 3.160 -5.579 1.145 1.00 0.00 C ATOM 315 SG CYS A 22 4.232 -4.176 0.763 1.00 0.00 S ATOM 0 H CYS A 22 4.714 -7.473 1.652 1.00 0.00 H new ATOM 0 HA CYS A 22 3.716 -5.291 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.338 -6.374 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.119 -5.275 1.036 1.00 0.00 H new ATOM 319 N ASN A 23 1.772 -7.919 3.068 1.00 0.00 N ATOM 320 CA ASN A 23 0.609 -8.565 3.665 1.00 0.00 C ATOM 321 C ASN A 23 0.709 -8.491 5.190 1.00 0.00 C ATOM 322 O ASN A 23 -0.238 -8.076 5.858 1.00 0.00 O ATOM 323 CB ASN A 23 0.479 -10.005 3.126 1.00 0.00 C ATOM 324 CG ASN A 23 0.350 -11.069 4.211 1.00 0.00 C ATOM 325 OD1 ASN A 23 1.328 -11.686 4.617 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.861 -11.309 4.687 1.00 0.00 N ATOM 0 H ASN A 23 2.346 -8.566 2.527 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.307 -8.045 3.385 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.393 -10.060 2.474 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.351 -10.232 2.512 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.995 -12.020 5.406 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.661 -10.783 4.335 1.00 0.00 H new ATOM 332 N GLU A 24 1.868 -8.856 5.737 1.00 0.00 N ATOM 333 CA GLU A 24 2.177 -8.723 7.143 1.00 0.00 C ATOM 334 C GLU A 24 1.929 -7.273 7.562 1.00 0.00 C ATOM 335 O GLU A 24 1.139 -7.017 8.467 1.00 0.00 O ATOM 336 CB GLU A 24 3.627 -9.173 7.358 1.00 0.00 C ATOM 337 CG GLU A 24 4.099 -8.926 8.788 1.00 0.00 C ATOM 338 CD GLU A 24 5.503 -9.473 9.002 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.427 -8.904 8.381 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.623 -10.449 9.772 1.00 0.00 O ATOM 0 H GLU A 24 2.630 -9.261 5.194 1.00 0.00 H new ATOM 0 HA GLU A 24 1.541 -9.351 7.767 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.715 -10.234 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.278 -8.640 6.665 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.085 -7.857 8.999 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.410 -9.398 9.489 1.00 0.00 H new ATOM 345 N LEU A 25 2.555 -6.321 6.869 1.00 0.00 N ATOM 346 CA LEU A 25 2.380 -4.895 7.129 1.00 0.00 C ATOM 347 C LEU A 25 0.886 -4.521 7.206 1.00 0.00 C ATOM 348 O LEU A 25 0.438 -3.933 8.190 1.00 0.00 O ATOM 349 CB LEU A 25 3.177 -4.100 6.081 1.00 0.00 C ATOM 350 CG LEU A 25 3.398 -2.626 6.451 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.712 -2.129 5.837 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.261 -1.742 5.933 1.00 0.00 C ATOM 0 H LEU A 25 3.202 -6.521 6.106 1.00 0.00 H new ATOM 0 HA LEU A 25 2.780 -4.632 8.108 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.146 -4.577 5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.653 -4.150 5.126 1.00 0.00 H new ATOM 0 HG LEU A 25 3.431 -2.562 7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.865 -1.083 6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.541 -2.725 6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.666 -2.225 4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.450 -0.706 6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.205 -1.820 4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.318 -2.070 6.370 1.00 0.00 H new ATOM 363 N CYS A 26 0.104 -4.909 6.194 1.00 0.00 N ATOM 364 CA CYS A 26 -1.337 -4.686 6.123 1.00 0.00 C ATOM 365 C CYS A 26 -2.011 -5.191 7.402 1.00 0.00 C ATOM 366 O CYS A 26 -2.723 -4.437 8.065 1.00 0.00 O ATOM 367 CB CYS A 26 -1.940 -5.342 4.870 1.00 0.00 C ATOM 368 SG CYS A 26 -1.408 -4.696 3.261 1.00 0.00 S ATOM 0 H CYS A 26 0.470 -5.401 5.379 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.519 -3.614 6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.708 -6.406 4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.025 -5.251 4.929 1.00 0.00 H new ATOM 372 N THR A 27 -1.762 -6.445 7.790 1.00 0.00 N ATOM 373 CA THR A 27 -2.340 -7.002 9.014 1.00 0.00 C ATOM 374 C THR A 27 -1.888 -6.226 10.253 1.00 0.00 C ATOM 375 O THR A 27 -2.667 -6.048 11.188 1.00 0.00 O ATOM 376 CB THR A 27 -2.092 -8.513 9.133 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.723 -8.839 9.198 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.739 -9.278 7.976 1.00 0.00 C ATOM 0 H THR A 27 -1.165 -7.092 7.275 1.00 0.00 H new ATOM 0 HA THR A 27 -3.421 -6.880 8.949 1.00 0.00 H new ATOM 0 HB THR A 27 -2.555 -8.815 10.073 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.198 -8.133 8.767 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.544 -10.344 8.091 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.815 -9.103 7.981 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.319 -8.932 7.031 1.00 0.00 H new ATOM 386 N LYS A 28 -0.655 -5.710 10.253 1.00 0.00 N ATOM 387 CA LYS A 28 -0.163 -4.855 11.320 1.00 0.00 C ATOM 388 C LYS A 28 -1.030 -3.599 11.418 1.00 0.00 C ATOM 389 O LYS A 28 -1.299 -3.124 12.522 1.00 0.00 O ATOM 390 CB LYS A 28 1.315 -4.490 11.094 1.00 0.00 C ATOM 391 CG LYS A 28 2.203 -4.631 12.342 1.00 0.00 C ATOM 392 CD LYS A 28 1.822 -3.679 13.491 1.00 0.00 C ATOM 393 CE LYS A 28 0.938 -4.333 14.574 1.00 0.00 C ATOM 394 NZ LYS A 28 -0.221 -3.493 14.940 1.00 0.00 N ATOM 0 H LYS A 28 0.024 -5.877 9.511 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.226 -5.398 12.263 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.716 -5.125 10.304 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.372 -3.462 10.737 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.147 -5.659 12.701 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.240 -4.448 12.060 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.733 -3.304 13.957 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.297 -2.818 13.078 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.584 -5.299 14.215 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.539 -4.524 15.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.934 -4.076 15.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.090 -2.730 15.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.636 -3.080 14.080 1.00 0.00 H new ATOM 404 N ASN A 29 -1.444 -3.048 10.273 1.00 0.00 N ATOM 405 CA ASN A 29 -2.289 -1.856 10.236 1.00 0.00 C ATOM 406 C ASN A 29 -3.704 -2.207 10.685 1.00 0.00 C ATOM 407 O ASN A 29 -4.341 -1.439 11.402 1.00 0.00 O ATOM 408 CB ASN A 29 -2.353 -1.241 8.830 1.00 0.00 C ATOM 409 CG ASN A 29 -1.018 -1.160 8.105 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.968 -1.387 6.904 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.074 -0.849 8.800 1.00 0.00 N ATOM 0 H ASN A 29 -1.203 -3.415 9.352 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.846 -1.124 10.911 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.044 -1.827 8.224 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.770 -0.237 8.907 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.979 -0.796 8.332 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.006 -0.664 9.801 1.00 0.00 H new ATOM 417 N GLY A 30 -4.188 -3.361 10.224 1.00 0.00 N ATOM 418 CA GLY A 30 -5.540 -3.857 10.439 1.00 0.00 C ATOM 419 C GLY A 30 -6.321 -3.952 9.126 1.00 0.00 C ATOM 420 O GLY A 30 -7.527 -3.725 9.111 1.00 0.00 O ATOM 0 H GLY A 30 -3.621 -4.000 9.667 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.497 -4.839 10.909 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.065 -3.196 11.128 1.00 0.00 H new ATOM 424 N ALA A 31 -5.639 -4.312 8.034 1.00 0.00 N ATOM 425 CA ALA A 31 -6.234 -4.762 6.783 1.00 0.00 C ATOM 426 C ALA A 31 -6.117 -6.282 6.764 1.00 0.00 C ATOM 427 O ALA A 31 -5.132 -6.812 7.271 1.00 0.00 O ATOM 428 CB ALA A 31 -5.458 -4.156 5.611 1.00 0.00 C ATOM 0 H ALA A 31 -4.620 -4.295 8.002 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.276 -4.455 6.698 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.899 -4.489 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.504 -3.068 5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.418 -4.478 5.658 1.00 0.00 H new ATOM 434 N LYS A 32 -7.096 -7.000 6.202 1.00 0.00 N ATOM 435 CA LYS A 32 -7.094 -8.463 6.311 1.00 0.00 C ATOM 436 C LYS A 32 -5.849 -9.108 5.690 1.00 0.00 C ATOM 437 O LYS A 32 -5.399 -10.148 6.165 1.00 0.00 O ATOM 438 CB LYS A 32 -8.393 -9.067 5.762 1.00 0.00 C ATOM 439 CG LYS A 32 -8.529 -8.891 4.242 1.00 0.00 C ATOM 440 CD LYS A 32 -9.990 -8.695 3.837 1.00 0.00 C ATOM 441 CE LYS A 32 -10.897 -9.922 3.779 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.240 -9.498 3.323 1.00 0.00 N ATOM 0 H LYS A 32 -7.879 -6.606 5.681 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.048 -8.695 7.375 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.427 -10.129 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.244 -8.599 6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.941 -8.032 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.122 -9.765 3.734 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.436 -7.985 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.002 -8.226 2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.484 -10.666 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.962 -10.391 4.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.946 -9.744 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.246 -8.469 3.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.473 -9.982 2.433 1.00 0.00 H new ATOM 452 N SER A 33 -5.307 -8.510 4.625 1.00 0.00 N ATOM 453 CA SER A 33 -4.061 -8.902 3.981 1.00 0.00 C ATOM 454 C SER A 33 -3.760 -7.844 2.917 1.00 0.00 C ATOM 455 O SER A 33 -4.373 -6.775 2.926 1.00 0.00 O ATOM 456 CB SER A 33 -4.169 -10.311 3.371 1.00 0.00 C ATOM 457 OG SER A 33 -2.904 -10.734 2.891 1.00 0.00 O ATOM 0 H SER A 33 -5.746 -7.708 4.174 1.00 0.00 H new ATOM 0 HA SER A 33 -3.248 -8.952 4.705 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.535 -11.013 4.120 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.893 -10.308 2.556 1.00 0.00 H new ATOM 0 HG SER A 33 -2.984 -11.632 2.507 1.00 0.00 H new ATOM 462 N GLY A 34 -2.870 -8.158 1.978 1.00 0.00 N ATOM 463 CA GLY A 34 -2.561 -7.322 0.834 1.00 0.00 C ATOM 464 C GLY A 34 -1.671 -8.078 -0.142 1.00 0.00 C ATOM 465 O GLY A 34 -1.436 -9.272 0.036 1.00 0.00 O ATOM 0 H GLY A 34 -2.333 -9.025 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.482 -7.018 0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.061 -6.411 1.164 1.00 0.00 H new ATOM 469 N SER A 35 -1.179 -7.380 -1.166 1.00 0.00 N ATOM 470 CA SER A 35 -0.244 -7.913 -2.150 1.00 0.00 C ATOM 471 C SER A 35 0.639 -6.773 -2.654 1.00 0.00 C ATOM 472 O SER A 35 0.368 -5.613 -2.338 1.00 0.00 O ATOM 473 CB SER A 35 -1.025 -8.582 -3.287 1.00 0.00 C ATOM 474 OG SER A 35 -2.018 -7.702 -3.785 1.00 0.00 O ATOM 0 H SER A 35 -1.427 -6.405 -1.336 1.00 0.00 H new ATOM 0 HA SER A 35 0.399 -8.672 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.343 -8.863 -4.089 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.490 -9.500 -2.927 1.00 0.00 H new ATOM 0 HG SER A 35 -2.509 -8.140 -4.512 1.00 0.00 H new ATOM 479 N CYS A 36 1.678 -7.095 -3.431 1.00 0.00 N ATOM 480 CA CYS A 36 2.649 -6.146 -3.967 1.00 0.00 C ATOM 481 C CYS A 36 2.636 -6.168 -5.499 1.00 0.00 C ATOM 482 O CYS A 36 3.573 -6.662 -6.121 1.00 0.00 O ATOM 483 CB CYS A 36 4.029 -6.468 -3.390 1.00 0.00 C ATOM 484 SG CYS A 36 5.370 -5.434 -4.020 1.00 0.00 S ATOM 0 H CYS A 36 1.869 -8.057 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 36 2.384 -5.131 -3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.988 -6.365 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.262 -7.511 -3.602 1.00 0.00 H new ATOM 488 N PRO A 37 1.570 -5.666 -6.143 1.00 0.00 N ATOM 489 CA PRO A 37 1.460 -5.690 -7.591 1.00 0.00 C ATOM 490 C PRO A 37 2.432 -4.714 -8.270 1.00 0.00 C ATOM 491 O PRO A 37 2.921 -3.750 -7.672 1.00 0.00 O ATOM 492 CB PRO A 37 -0.004 -5.372 -7.891 1.00 0.00 C ATOM 493 CG PRO A 37 -0.426 -4.514 -6.698 1.00 0.00 C ATOM 494 CD PRO A 37 0.346 -5.152 -5.547 1.00 0.00 C ATOM 0 HA PRO A 37 1.742 -6.662 -7.996 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.115 -4.835 -8.833 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.605 -6.278 -7.968 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.158 -3.467 -6.836 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.503 -4.548 -6.533 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.565 -4.422 -4.768 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.231 -5.951 -5.082 1.00 0.00 H new ATOM 499 N TYR A 38 2.703 -4.992 -9.548 1.00 0.00 N ATOM 500 CA TYR A 38 3.723 -4.341 -10.356 1.00 0.00 C ATOM 501 C TYR A 38 3.103 -3.782 -11.637 1.00 0.00 C ATOM 502 O TYR A 38 1.983 -4.145 -11.997 1.00 0.00 O ATOM 503 CB TYR A 38 4.820 -5.363 -10.691 1.00 0.00 C ATOM 504 CG TYR A 38 5.398 -6.073 -9.481 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.067 -5.329 -8.494 1.00 0.00 C ATOM 506 CD2 TYR A 38 5.217 -7.458 -9.304 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.522 -5.954 -7.322 1.00 0.00 C ATOM 508 CE2 TYR A 38 5.705 -8.091 -8.147 1.00 0.00 C ATOM 509 CZ TYR A 38 6.318 -7.331 -7.137 1.00 0.00 C ATOM 510 OH TYR A 38 6.760 -7.936 -5.999 1.00 0.00 O ATOM 0 H TYR A 38 2.193 -5.708 -10.065 1.00 0.00 H new ATOM 0 HA TYR A 38 4.159 -3.511 -9.800 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.411 -6.107 -11.374 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.626 -4.854 -11.219 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.232 -4.271 -8.638 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.703 -8.035 -10.058 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.029 -5.376 -6.563 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.609 -9.161 -8.035 1.00 0.00 H new ATOM 0 HH TYR A 38 6.490 -7.406 -5.220 1.00 0.00 H new ATOM 519 N LEU A 39 3.853 -2.915 -12.326 1.00 0.00 N ATOM 520 CA LEU A 39 3.477 -2.314 -13.603 1.00 0.00 C ATOM 521 C LEU A 39 2.189 -1.487 -13.496 1.00 0.00 C ATOM 522 O LEU A 39 1.575 -1.415 -12.430 1.00 0.00 O ATOM 523 CB LEU A 39 3.383 -3.382 -14.708 1.00 0.00 C ATOM 524 CG LEU A 39 4.618 -4.293 -14.812 1.00 0.00 C ATOM 525 CD1 LEU A 39 4.398 -5.309 -15.939 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.899 -3.497 -15.091 1.00 0.00 C ATOM 0 H LEU A 39 4.767 -2.605 -11.997 1.00 0.00 H new ATOM 0 HA LEU A 39 4.268 -1.618 -13.881 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.504 -4.000 -14.526 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.231 -2.885 -15.666 1.00 0.00 H new ATOM 0 HG LEU A 39 4.743 -4.799 -13.855 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.270 -5.958 -16.019 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.516 -5.911 -15.719 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.252 -4.781 -16.881 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.745 -4.181 -15.156 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.795 -2.958 -16.033 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.069 -2.786 -14.283 1.00 0.00 H new ATOM 537 N GLY A 40 1.802 -0.836 -14.599 1.00 0.00 N ATOM 538 CA GLY A 40 0.628 0.029 -14.669 1.00 0.00 C ATOM 539 C GLY A 40 0.540 0.966 -13.464 1.00 0.00 C ATOM 540 O GLY A 40 1.563 1.356 -12.902 1.00 0.00 O ATOM 0 H GLY A 40 2.308 -0.900 -15.482 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.665 0.618 -15.585 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.272 -0.584 -14.720 1.00 0.00 H new ATOM 544 N GLU A 41 -0.684 1.279 -13.044 1.00 0.00 N ATOM 545 CA GLU A 41 -0.965 2.188 -11.942 1.00 0.00 C ATOM 546 C GLU A 41 -0.251 1.771 -10.651 1.00 0.00 C ATOM 547 O GLU A 41 0.095 2.623 -9.834 1.00 0.00 O ATOM 548 CB GLU A 41 -2.484 2.320 -11.707 1.00 0.00 C ATOM 549 CG GLU A 41 -3.375 2.175 -12.953 1.00 0.00 C ATOM 550 CD GLU A 41 -2.841 2.909 -14.174 1.00 0.00 C ATOM 551 OE1 GLU A 41 -2.998 4.146 -14.223 1.00 0.00 O ATOM 552 OE2 GLU A 41 -2.245 2.191 -15.009 1.00 0.00 O ATOM 0 H GLU A 41 -1.527 0.897 -13.473 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.573 3.164 -12.228 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.786 1.566 -10.979 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.679 3.294 -11.257 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.480 1.117 -13.193 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.372 2.550 -12.722 1.00 0.00 H new ATOM 557 N HIS A 42 -0.032 0.464 -10.455 1.00 0.00 N ATOM 558 CA HIS A 42 0.721 -0.024 -9.307 1.00 0.00 C ATOM 559 C HIS A 42 2.153 0.505 -9.371 1.00 0.00 C ATOM 560 O HIS A 42 2.667 1.043 -8.395 1.00 0.00 O ATOM 561 CB HIS A 42 0.718 -1.561 -9.212 1.00 0.00 C ATOM 562 CG HIS A 42 -0.414 -2.278 -9.899 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.353 -2.855 -11.146 1.00 0.00 N ATOM 564 CD2 HIS A 42 -1.602 -2.646 -9.338 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.501 -3.523 -11.343 1.00 0.00 C ATOM 566 NE2 HIS A 42 -2.296 -3.427 -10.264 1.00 0.00 N ATOM 0 H HIS A 42 -0.368 -0.269 -11.080 1.00 0.00 H new ATOM 0 HA HIS A 42 0.231 0.347 -8.407 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.656 -1.930 -9.627 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.706 -1.837 -8.158 1.00 0.00 H new ATOM 0 HD1 HIS A 42 0.424 -2.788 -11.803 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.946 -2.379 -8.349 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.751 -4.063 -12.244 1.00 0.00 H new ATOM 573 N LYS A 43 2.800 0.327 -10.527 1.00 0.00 N ATOM 574 CA LYS A 43 4.164 0.768 -10.784 1.00 0.00 C ATOM 575 C LYS A 43 5.108 0.358 -9.642 1.00 0.00 C ATOM 576 O LYS A 43 5.957 1.157 -9.244 1.00 0.00 O ATOM 577 CB LYS A 43 4.165 2.292 -10.999 1.00 0.00 C ATOM 578 CG LYS A 43 5.430 2.783 -11.722 1.00 0.00 C ATOM 579 CD LYS A 43 5.705 4.277 -11.489 1.00 0.00 C ATOM 580 CE LYS A 43 5.851 4.683 -10.010 1.00 0.00 C ATOM 581 NZ LYS A 43 6.676 3.734 -9.228 1.00 0.00 N ATOM 0 H LYS A 43 2.374 -0.140 -11.327 1.00 0.00 H new ATOM 0 HA LYS A 43 4.536 0.281 -11.686 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.286 2.575 -11.579 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.085 2.792 -10.034 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.287 2.203 -11.380 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.327 2.599 -12.791 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.617 4.551 -12.018 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.894 4.855 -11.932 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.298 5.676 -9.954 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.861 4.753 -9.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.866 4.133 -8.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.166 2.833 -9.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.576 3.568 -9.722 1.00 0.00 H new ATOM 591 N PHE A 44 4.956 -0.864 -9.117 1.00 0.00 N ATOM 592 CA PHE A 44 5.596 -1.316 -7.883 1.00 0.00 C ATOM 593 C PHE A 44 4.978 -0.564 -6.699 1.00 0.00 C ATOM 594 O PHE A 44 5.469 0.493 -6.304 1.00 0.00 O ATOM 595 CB PHE A 44 7.132 -1.187 -7.954 1.00 0.00 C ATOM 596 CG PHE A 44 7.906 -1.940 -6.886 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.083 -1.370 -5.610 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.581 -3.133 -7.211 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.910 -1.998 -4.663 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.378 -3.780 -6.251 1.00 0.00 C ATOM 601 CZ PHE A 44 9.542 -3.214 -4.975 1.00 0.00 C ATOM 0 H PHE A 44 4.371 -1.579 -9.550 1.00 0.00 H new ATOM 0 HA PHE A 44 5.410 -2.381 -7.741 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.463 -1.538 -8.932 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.393 -0.131 -7.889 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.581 -0.447 -5.359 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.486 -3.552 -8.202 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.060 -1.545 -3.694 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.865 -4.713 -6.494 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.152 -3.712 -4.236 1.00 0.00 H new ATOM 610 N ALA A 45 3.897 -1.112 -6.137 1.00 0.00 N ATOM 611 CA ALA A 45 3.242 -0.569 -4.953 1.00 0.00 C ATOM 612 C ALA A 45 2.569 -1.719 -4.214 1.00 0.00 C ATOM 613 O ALA A 45 2.563 -2.840 -4.720 1.00 0.00 O ATOM 614 CB ALA A 45 2.229 0.508 -5.352 1.00 0.00 C ATOM 0 H ALA A 45 3.450 -1.955 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 45 3.972 -0.096 -4.297 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.748 0.904 -4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.743 1.315 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.474 0.073 -6.007 1.00 0.00 H new ATOM 620 N CYS A 46 2.015 -1.453 -3.026 1.00 0.00 N ATOM 621 CA CYS A 46 1.381 -2.472 -2.199 1.00 0.00 C ATOM 622 C CYS A 46 -0.079 -2.135 -1.948 1.00 0.00 C ATOM 623 O CYS A 46 -0.392 -1.066 -1.425 1.00 0.00 O ATOM 624 CB CYS A 46 2.143 -2.691 -0.895 1.00 0.00 C ATOM 625 SG CYS A 46 3.639 -3.664 -1.151 1.00 0.00 S ATOM 0 H CYS A 46 1.996 -0.520 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 46 1.413 -3.414 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.406 -1.726 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.498 -3.198 -0.177 1.00 0.00 H new ATOM 629 N TYR A 47 -0.962 -3.054 -2.343 1.00 0.00 N ATOM 630 CA TYR A 47 -2.401 -2.915 -2.253 1.00 0.00 C ATOM 631 C TYR A 47 -2.884 -3.741 -1.065 1.00 0.00 C ATOM 632 O TYR A 47 -2.800 -4.971 -1.100 1.00 0.00 O ATOM 633 CB TYR A 47 -3.033 -3.354 -3.582 1.00 0.00 C ATOM 634 CG TYR A 47 -4.436 -2.824 -3.810 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.614 -1.490 -4.218 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.553 -3.673 -3.709 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.899 -0.995 -4.493 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.826 -3.202 -4.073 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.007 -1.854 -4.422 1.00 0.00 C ATOM 640 OH TYR A 47 -8.259 -1.392 -4.693 1.00 0.00 O ATOM 0 H TYR A 47 -0.675 -3.945 -2.748 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.698 -1.880 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.395 -3.024 -4.401 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.058 -4.443 -3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.756 -0.842 -4.321 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.432 -4.685 -3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.034 0.043 -4.758 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.668 -3.879 -4.084 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.905 -2.122 -4.596 1.00 0.00 H new ATOM 649 N CYS A 48 -3.360 -3.070 -0.013 1.00 0.00 N ATOM 650 CA CYS A 48 -3.991 -3.718 1.130 1.00 0.00 C ATOM 651 C CYS A 48 -5.484 -3.861 0.858 1.00 0.00 C ATOM 652 O CYS A 48 -6.087 -3.021 0.187 1.00 0.00 O ATOM 653 CB CYS A 48 -3.806 -2.928 2.430 1.00 0.00 C ATOM 654 SG CYS A 48 -2.136 -2.755 3.106 1.00 0.00 S ATOM 0 H CYS A 48 -3.316 -2.054 0.066 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.513 -4.689 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.203 -1.926 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.426 -3.397 3.194 1.00 0.00 H new ATOM 658 N LYS A 49 -6.059 -4.930 1.409 1.00 0.00 N ATOM 659 CA LYS A 49 -7.469 -5.265 1.373 1.00 0.00 C ATOM 660 C LYS A 49 -8.153 -4.918 2.693 1.00 0.00 C ATOM 661 O LYS A 49 -7.616 -5.236 3.756 1.00 0.00 O ATOM 662 CB LYS A 49 -7.600 -6.772 1.102 1.00 0.00 C ATOM 663 CG LYS A 49 -7.159 -7.171 -0.311 1.00 0.00 C ATOM 664 CD LYS A 49 -8.114 -6.512 -1.306 1.00 0.00 C ATOM 665 CE LYS A 49 -7.961 -6.988 -2.743 1.00 0.00 C ATOM 666 NZ LYS A 49 -9.108 -6.510 -3.547 1.00 0.00 N ATOM 0 H LYS A 49 -5.513 -5.623 1.922 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.954 -4.688 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.002 -7.319 1.831 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.637 -7.073 1.251 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.134 -6.849 -0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.178 -8.255 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.138 -6.697 -0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.961 -5.433 -1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.028 -6.614 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.911 -8.076 -2.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.802 -6.352 -4.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.864 -7.223 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.465 -5.618 -3.147 1.00 0.00 H new ATOM 676 N ASP A 50 -9.356 -4.333 2.626 1.00 0.00 N ATOM 677 CA ASP A 50 -10.178 -4.009 3.793 1.00 0.00 C ATOM 678 C ASP A 50 -9.393 -3.150 4.800 1.00 0.00 C ATOM 679 O ASP A 50 -9.468 -3.324 6.014 1.00 0.00 O ATOM 680 CB ASP A 50 -10.727 -5.316 4.397 1.00 0.00 C ATOM 681 CG ASP A 50 -12.109 -5.719 3.879 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.969 -4.826 3.756 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.306 -6.937 3.647 1.00 0.00 O ATOM 0 H ASP A 50 -9.791 -4.068 1.742 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.031 -3.399 3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.024 -6.122 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.775 -5.209 5.481 1.00 0.00 H new ATOM 687 N LEU A 51 -8.636 -2.192 4.274 1.00 0.00 N ATOM 688 CA LEU A 51 -7.886 -1.199 5.019 1.00 0.00 C ATOM 689 C LEU A 51 -8.866 -0.140 5.548 1.00 0.00 C ATOM 690 O LEU A 51 -9.699 0.343 4.779 1.00 0.00 O ATOM 691 CB LEU A 51 -6.856 -0.597 4.046 1.00 0.00 C ATOM 692 CG LEU A 51 -5.784 0.296 4.688 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.736 -0.527 5.450 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.080 1.088 3.581 1.00 0.00 C ATOM 0 H LEU A 51 -8.527 -2.086 3.265 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.365 -1.623 5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.358 -1.412 3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.389 -0.013 3.296 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.275 0.960 5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.996 0.143 5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.225 -1.096 6.241 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.242 -1.213 4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.315 1.728 4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.615 0.397 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.809 1.704 3.054 1.00 0.00 H new ATOM 705 N PRO A 52 -8.804 0.237 6.837 1.00 0.00 N ATOM 706 CA PRO A 52 -9.653 1.286 7.379 1.00 0.00 C ATOM 707 C PRO A 52 -9.285 2.632 6.751 1.00 0.00 C ATOM 708 O PRO A 52 -8.106 2.921 6.542 1.00 0.00 O ATOM 709 CB PRO A 52 -9.433 1.261 8.894 1.00 0.00 C ATOM 710 CG PRO A 52 -8.023 0.694 9.037 1.00 0.00 C ATOM 711 CD PRO A 52 -7.914 -0.280 7.864 1.00 0.00 C ATOM 0 HA PRO A 52 -10.708 1.131 7.154 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.511 2.258 9.328 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.171 0.636 9.397 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.267 1.477 8.981 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.888 0.189 9.993 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.889 -0.340 7.499 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.205 -1.287 8.163 1.00 0.00 H new ATOM 716 N ASP A 53 -10.297 3.454 6.449 1.00 0.00 N ATOM 717 CA ASP A 53 -10.121 4.690 5.694 1.00 0.00 C ATOM 718 C ASP A 53 -9.114 5.647 6.348 1.00 0.00 C ATOM 719 O ASP A 53 -8.415 6.388 5.662 1.00 0.00 O ATOM 720 CB ASP A 53 -11.471 5.371 5.454 1.00 0.00 C ATOM 721 CG ASP A 53 -11.298 6.619 4.596 1.00 0.00 C ATOM 722 OD1 ASP A 53 -10.804 6.459 3.455 1.00 0.00 O ATOM 723 OD2 ASP A 53 -11.624 7.709 5.102 1.00 0.00 O ATOM 0 H ASP A 53 -11.263 3.276 6.725 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.695 4.419 4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.152 4.677 4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.924 5.639 6.409 1.00 0.00 H new ATOM 727 N ASN A 54 -8.997 5.581 7.677 1.00 0.00 N ATOM 728 CA ASN A 54 -7.965 6.271 8.444 1.00 0.00 C ATOM 729 C ASN A 54 -6.594 6.231 7.754 1.00 0.00 C ATOM 730 O ASN A 54 -5.883 7.233 7.733 1.00 0.00 O ATOM 731 CB ASN A 54 -7.864 5.640 9.835 1.00 0.00 C ATOM 732 CG ASN A 54 -6.771 6.294 10.661 1.00 0.00 C ATOM 733 OD1 ASN A 54 -6.940 7.396 11.170 1.00 0.00 O ATOM 734 ND2 ASN A 54 -5.645 5.611 10.830 1.00 0.00 N ATOM 0 H ASN A 54 -9.632 5.034 8.259 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.255 7.319 8.520 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -8.819 5.737 10.351 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.661 4.573 9.739 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.892 6.001 11.396 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.533 4.696 10.394 1.00 0.00 H new ATOM 740 N VAL A 55 -6.209 5.076 7.201 1.00 0.00 N ATOM 741 CA VAL A 55 -4.953 4.946 6.478 1.00 0.00 C ATOM 742 C VAL A 55 -5.150 5.487 5.050 1.00 0.00 C ATOM 743 O VAL A 55 -6.053 5.026 4.339 1.00 0.00 O ATOM 744 CB VAL A 55 -4.485 3.483 6.488 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.083 3.362 5.878 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.444 2.915 7.914 1.00 0.00 C ATOM 0 H VAL A 55 -6.757 4.217 7.244 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.170 5.530 6.962 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.203 2.915 5.896 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.768 2.319 5.894 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.102 3.720 4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.381 3.961 6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.109 1.878 7.883 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.754 3.502 8.520 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.441 2.961 8.353 1.00 0.00 H new ATOM 756 N PRO A 56 -4.349 6.470 4.608 1.00 0.00 N ATOM 757 CA PRO A 56 -4.553 7.139 3.332 1.00 0.00 C ATOM 758 C PRO A 56 -4.250 6.213 2.151 1.00 0.00 C ATOM 759 O PRO A 56 -3.515 5.234 2.283 1.00 0.00 O ATOM 760 CB PRO A 56 -3.617 8.351 3.350 1.00 0.00 C ATOM 761 CG PRO A 56 -2.482 7.901 4.269 1.00 0.00 C ATOM 762 CD PRO A 56 -3.208 7.044 5.306 1.00 0.00 C ATOM 0 HA PRO A 56 -5.593 7.438 3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.254 8.595 2.351 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.117 9.240 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.726 7.330 3.729 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.973 8.748 4.729 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.555 6.264 5.697 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.530 7.646 6.156 1.00 0.00 H new ATOM 767 N ILE A 57 -4.820 6.547 0.991 1.00 0.00 N ATOM 768 CA ILE A 57 -4.538 5.880 -0.272 1.00 0.00 C ATOM 769 C ILE A 57 -3.296 6.516 -0.901 1.00 0.00 C ATOM 770 O ILE A 57 -3.065 7.714 -0.736 1.00 0.00 O ATOM 771 CB ILE A 57 -5.757 5.965 -1.216 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.969 7.373 -1.804 1.00 0.00 C ATOM 773 CG2 ILE A 57 -7.020 5.492 -0.487 1.00 0.00 C ATOM 774 CD1 ILE A 57 -7.209 7.462 -2.699 1.00 0.00 C ATOM 0 H ILE A 57 -5.501 7.302 0.907 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.342 4.822 -0.096 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.551 5.306 -2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.062 8.092 -0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.089 7.657 -2.381 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.874 5.556 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.889 4.459 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.196 6.124 0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.307 8.477 -3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.108 6.766 -3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -8.096 7.207 -2.119 1.00 0.00 H new ATOM 785 N ARG A 58 -2.520 5.739 -1.656 1.00 0.00 N ATOM 786 CA ARG A 58 -1.450 6.276 -2.481 1.00 0.00 C ATOM 787 C ARG A 58 -2.092 6.921 -3.715 1.00 0.00 C ATOM 788 O ARG A 58 -2.639 6.207 -4.552 1.00 0.00 O ATOM 789 CB ARG A 58 -0.445 5.158 -2.824 1.00 0.00 C ATOM 790 CG ARG A 58 0.985 5.673 -3.022 1.00 0.00 C ATOM 791 CD ARG A 58 1.142 6.454 -4.329 1.00 0.00 C ATOM 792 NE ARG A 58 2.422 7.166 -4.367 1.00 0.00 N ATOM 793 CZ ARG A 58 2.788 8.025 -5.327 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.042 8.195 -6.416 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.886 8.766 -5.192 1.00 0.00 N ATOM 0 H ARG A 58 -2.618 4.725 -1.710 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.878 7.042 -1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.450 4.416 -2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.771 4.651 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.258 6.313 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.677 4.831 -3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.078 5.770 -5.175 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.323 7.166 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 58 3.082 6.995 -3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.177 7.667 -6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.336 8.853 -7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.457 8.682 -4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.156 9.417 -5.929 1.00 0.00 H new ATOM 806 N VAL A 59 -2.039 8.254 -3.845 1.00 0.00 N ATOM 807 CA VAL A 59 -2.647 8.940 -4.987 1.00 0.00 C ATOM 808 C VAL A 59 -1.653 8.938 -6.155 1.00 0.00 C ATOM 809 O VAL A 59 -0.444 8.894 -5.911 1.00 0.00 O ATOM 810 CB VAL A 59 -3.123 10.357 -4.606 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.200 10.288 -3.515 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.006 11.302 -4.151 1.00 0.00 C ATOM 0 H VAL A 59 -1.583 8.874 -3.175 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.544 8.407 -5.302 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.529 10.776 -5.526 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.524 11.297 -3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.052 9.715 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.790 9.803 -2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.431 12.275 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.513 10.887 -3.272 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.278 11.418 -4.954 1.00 0.00 H new ATOM 822 N PRO A 60 -2.101 8.975 -7.420 1.00 0.00 N ATOM 823 CA PRO A 60 -1.212 8.930 -8.576 1.00 0.00 C ATOM 824 C PRO A 60 -0.491 10.274 -8.776 1.00 0.00 C ATOM 825 O PRO A 60 -0.737 10.983 -9.747 1.00 0.00 O ATOM 826 CB PRO A 60 -2.116 8.545 -9.754 1.00 0.00 C ATOM 827 CG PRO A 60 -3.467 9.141 -9.359 1.00 0.00 C ATOM 828 CD PRO A 60 -3.492 8.931 -7.845 1.00 0.00 C ATOM 0 HA PRO A 60 -0.405 8.207 -8.459 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.752 8.959 -10.694 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.174 7.464 -9.882 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.538 10.196 -9.623 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.295 8.632 -9.853 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.077 9.707 -7.351 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.950 7.975 -7.589 1.00 0.00 H new ATOM 833 N GLY A 61 0.419 10.620 -7.860 1.00 0.00 N ATOM 834 CA GLY A 61 1.222 11.832 -7.933 1.00 0.00 C ATOM 835 C GLY A 61 2.579 11.651 -7.252 1.00 0.00 C ATOM 836 O GLY A 61 3.084 10.528 -7.128 1.00 0.00 O ATOM 0 H GLY A 61 0.617 10.053 -7.036 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.372 12.107 -8.977 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.684 12.654 -7.461 1.00 0.00 H new ATOM 840 N LYS A 62 3.168 12.762 -6.803 1.00 0.00 N ATOM 841 CA LYS A 62 4.456 12.791 -6.120 1.00 0.00 C ATOM 842 C LYS A 62 4.405 12.003 -4.805 1.00 0.00 C ATOM 843 O LYS A 62 3.340 11.571 -4.368 1.00 0.00 O ATOM 844 CB LYS A 62 4.867 14.251 -5.858 1.00 0.00 C ATOM 845 CG LYS A 62 5.130 15.029 -7.158 1.00 0.00 C ATOM 846 CD LYS A 62 5.316 16.535 -6.905 1.00 0.00 C ATOM 847 CE LYS A 62 6.423 16.900 -5.900 1.00 0.00 C ATOM 848 NZ LYS A 62 7.750 16.385 -6.295 1.00 0.00 N ATOM 0 H LYS A 62 2.750 13.686 -6.909 1.00 0.00 H new ATOM 0 HA LYS A 62 5.200 12.316 -6.760 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.081 14.751 -5.292 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.765 14.267 -5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.021 14.631 -7.644 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.297 14.878 -7.845 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.535 17.022 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.372 16.946 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.474 17.984 -5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.162 16.503 -4.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.456 16.661 -5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.714 15.348 -6.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.016 16.783 -7.218 1.00 0.00 H new ATOM 858 N CYS A 63 5.570 11.813 -4.187 1.00 0.00 N ATOM 859 CA CYS A 63 5.765 11.347 -2.819 1.00 0.00 C ATOM 860 C CYS A 63 6.811 12.302 -2.245 1.00 0.00 C ATOM 861 O CYS A 63 7.606 12.844 -3.017 1.00 0.00 O ATOM 862 CB CYS A 63 6.260 9.887 -2.823 1.00 0.00 C ATOM 863 SG CYS A 63 7.683 9.440 -1.782 1.00 0.00 S ATOM 0 H CYS A 63 6.456 11.992 -4.659 1.00 0.00 H new ATOM 0 HA CYS A 63 4.850 11.350 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.423 9.254 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.509 9.626 -3.852 1.00 0.00 H new ATOM 867 N HIS A 64 6.768 12.583 -0.942 1.00 0.00 N ATOM 868 CA HIS A 64 7.655 13.547 -0.304 1.00 0.00 C ATOM 869 C HIS A 64 7.772 13.235 1.183 1.00 0.00 C ATOM 870 O HIS A 64 7.191 12.257 1.648 1.00 0.00 O ATOM 871 CB HIS A 64 7.156 14.980 -0.552 1.00 0.00 C ATOM 872 CG HIS A 64 5.719 15.229 -0.157 1.00 0.00 C ATOM 873 ND1 HIS A 64 5.287 15.937 0.944 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.609 14.897 -0.892 1.00 0.00 C ATOM 875 CE1 HIS A 64 3.946 16.022 0.871 1.00 0.00 C ATOM 876 NE2 HIS A 64 3.489 15.402 -0.229 1.00 0.00 N ATOM 0 H HIS A 64 6.111 12.143 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 64 8.650 13.471 -0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 64 7.794 15.672 -0.002 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.272 15.212 -1.611 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.603 14.343 -1.819 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.322 16.521 1.598 1.00 0.00 H new ATOM 0 HE2 HIS A 64 2.516 15.317 -0.522 1.00 0.00 H new TER 883 HIS A 64