USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 436 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 24 THR OG1 : rot -150:sc= 0.987 USER MOD Set 1.2: A 60 SER OG : rot -164:sc= 1.09 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0735 K(o=-0.074,f=-0.86) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0529) USER MOD Single : A 16 SER OG : rot 125:sc= -0.311 USER MOD Single : A 21 ASN : amide:sc= -1.36 K(o=-1.4,f=-5.2!) USER MOD Single : A 22 ASN : amide:sc= -2.13 K(o=-2.1,f=-1.2) USER MOD Single : A 26 ASN : amide:sc= -3.27 K(o=-3.3,f=-8.7!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.027) USER MOD Single : A 31 LYS NZ :NH3+ 151:sc= -0.0799 (180deg=-0.773) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 47:sc= 0.138 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -148:sc= 0.717 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0452 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.49! USER MOD Single : A 49 HIS : no HE2:sc= -0.106 K(o=-0.11,f=-2.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0112 USER MOD Single : A 62 THR OG1 : rot 45:sc= -0.931 USER MOD Single : A 67 SER OG : rot 33:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.441 -13.733 -3.278 1.00 0.00 N ATOM 2 CA ARG A 1 7.412 -12.971 -2.451 1.00 0.00 C ATOM 3 C ARG A 1 6.728 -11.817 -1.723 1.00 0.00 C ATOM 4 O ARG A 1 5.501 -11.759 -1.647 1.00 0.00 O ATOM 5 CB ARG A 1 8.521 -12.441 -3.364 1.00 0.00 C ATOM 6 CG ARG A 1 9.881 -13.063 -3.089 1.00 0.00 C ATOM 7 CD ARG A 1 10.136 -14.264 -3.986 1.00 0.00 C ATOM 8 NE ARG A 1 11.342 -14.992 -3.595 1.00 0.00 N ATOM 9 CZ ARG A 1 11.974 -15.857 -4.384 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.523 -16.100 -5.609 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.061 -16.479 -3.949 1.00 0.00 N ATOM 0 H1 ARG A 1 6.933 -14.511 -3.762 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.694 -14.122 -2.667 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.015 -13.100 -3.985 1.00 0.00 H new ATOM 0 HA ARG A 1 7.835 -13.631 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.247 -12.629 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.594 -11.360 -3.245 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.661 -12.318 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.938 -13.369 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.278 -14.935 -3.946 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.232 -13.931 -5.019 1.00 0.00 H new ATOM 0 HE ARG A 1 11.721 -14.827 -2.663 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.688 -15.623 -5.949 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.011 -16.764 -6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.413 -16.294 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.546 -17.142 -4.554 1.00 0.00 H new ATOM 27 N ASP A 2 7.530 -10.901 -1.190 1.00 0.00 N ATOM 28 CA ASP A 2 7.001 -9.747 -0.470 1.00 0.00 C ATOM 29 C ASP A 2 7.071 -8.492 -1.331 1.00 0.00 C ATOM 30 O ASP A 2 7.740 -8.471 -2.365 1.00 0.00 O ATOM 31 CB ASP A 2 7.771 -9.520 0.834 1.00 0.00 C ATOM 32 CG ASP A 2 9.267 -9.706 0.668 1.00 0.00 C ATOM 33 OD1 ASP A 2 9.875 -8.953 -0.121 1.00 0.00 O ATOM 34 OD2 ASP A 2 9.832 -10.606 1.327 1.00 0.00 O ATOM 0 H ASP A 2 8.548 -10.935 -1.243 1.00 0.00 H new ATOM 0 HA ASP A 2 5.958 -9.955 -0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.572 -8.512 1.198 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.405 -10.211 1.593 1.00 0.00 H new ATOM 39 N GLY A 3 6.380 -7.446 -0.894 1.00 0.00 N ATOM 40 CA GLY A 3 6.382 -6.196 -1.628 1.00 0.00 C ATOM 41 C GLY A 3 6.818 -5.030 -0.767 1.00 0.00 C ATOM 42 O GLY A 3 6.008 -4.167 -0.413 1.00 0.00 O ATOM 0 H GLY A 3 5.818 -7.442 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.049 -6.281 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.383 -6.004 -2.018 1.00 0.00 H new ATOM 46 N TYR A 4 8.102 -5.020 -0.422 1.00 0.00 N ATOM 47 CA TYR A 4 8.672 -3.970 0.417 1.00 0.00 C ATOM 48 C TYR A 4 9.841 -3.232 -0.249 1.00 0.00 C ATOM 49 O TYR A 4 10.106 -2.087 0.100 1.00 0.00 O ATOM 50 CB TYR A 4 9.151 -4.546 1.747 1.00 0.00 C ATOM 51 CG TYR A 4 9.393 -3.501 2.815 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.375 -2.659 3.237 1.00 0.00 C ATOM 53 CD2 TYR A 4 10.646 -3.359 3.401 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.594 -1.705 4.213 1.00 0.00 C ATOM 55 CE2 TYR A 4 10.874 -2.409 4.377 1.00 0.00 C ATOM 56 CZ TYR A 4 9.845 -1.585 4.780 1.00 0.00 C ATOM 57 OH TYR A 4 10.068 -0.636 5.752 1.00 0.00 O ATOM 0 H TYR A 4 8.772 -5.732 -0.713 1.00 0.00 H new ATOM 0 HA TYR A 4 7.870 -3.249 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.411 -5.259 2.111 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.074 -5.102 1.580 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.394 -2.750 2.795 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.455 -4.003 3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.790 -1.057 4.530 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.853 -2.312 4.822 1.00 0.00 H new ATOM 0 HH TYR A 4 11.001 -0.684 6.048 1.00 0.00 H new ATOM 67 N PRO A 5 10.562 -3.845 -1.212 1.00 0.00 N ATOM 68 CA PRO A 5 11.688 -3.185 -1.887 1.00 0.00 C ATOM 69 C PRO A 5 11.346 -1.772 -2.355 1.00 0.00 C ATOM 70 O PRO A 5 12.238 -0.983 -2.661 1.00 0.00 O ATOM 71 CB PRO A 5 11.961 -4.095 -3.081 1.00 0.00 C ATOM 72 CG PRO A 5 11.533 -5.442 -2.620 1.00 0.00 C ATOM 73 CD PRO A 5 10.351 -5.207 -1.720 1.00 0.00 C ATOM 0 HA PRO A 5 12.543 -3.058 -1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.399 -3.778 -3.960 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.016 -4.085 -3.356 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.263 -6.077 -3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.338 -5.947 -2.086 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.411 -5.289 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.314 -5.935 -0.910 1.00 0.00 H new ATOM 81 N LEU A 6 10.049 -1.462 -2.408 1.00 0.00 N ATOM 82 CA LEU A 6 9.574 -0.149 -2.831 1.00 0.00 C ATOM 83 C LEU A 6 10.315 0.344 -4.072 1.00 0.00 C ATOM 84 O LEU A 6 11.362 0.983 -3.976 1.00 0.00 O ATOM 85 CB LEU A 6 9.693 0.867 -1.679 1.00 0.00 C ATOM 86 CG LEU A 6 11.102 1.086 -1.115 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.307 2.549 -0.755 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.338 0.203 0.104 1.00 0.00 C ATOM 0 H LEU A 6 9.304 -2.113 -2.160 1.00 0.00 H new ATOM 0 HA LEU A 6 8.522 -0.247 -3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.310 1.826 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.045 0.541 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 6 11.824 0.811 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.312 2.688 -0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.182 3.164 -1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.574 2.845 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.344 0.374 0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.608 0.446 0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.231 -0.844 -0.179 1.00 0.00 H new ATOM 100 N ALA A 7 9.753 0.038 -5.244 1.00 0.00 N ATOM 101 CA ALA A 7 10.340 0.443 -6.521 1.00 0.00 C ATOM 102 C ALA A 7 10.839 1.872 -6.467 1.00 0.00 C ATOM 103 O ALA A 7 12.044 2.130 -6.452 1.00 0.00 O ATOM 104 CB ALA A 7 9.319 0.297 -7.638 1.00 0.00 C ATOM 0 H ALA A 7 8.886 -0.492 -5.333 1.00 0.00 H new ATOM 0 HA ALA A 7 11.190 -0.209 -6.720 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.768 0.602 -8.583 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.000 -0.743 -7.706 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.456 0.928 -7.427 1.00 0.00 H new ATOM 110 N SER A 8 9.897 2.795 -6.434 1.00 0.00 N ATOM 111 CA SER A 8 10.212 4.208 -6.374 1.00 0.00 C ATOM 112 C SER A 8 11.043 4.509 -5.135 1.00 0.00 C ATOM 113 O SER A 8 11.600 3.605 -4.511 1.00 0.00 O ATOM 114 CB SER A 8 8.926 5.037 -6.365 1.00 0.00 C ATOM 115 OG SER A 8 9.074 6.218 -7.135 1.00 0.00 O ATOM 0 H SER A 8 8.898 2.588 -6.448 1.00 0.00 H new ATOM 0 HA SER A 8 10.793 4.475 -7.257 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.103 4.442 -6.761 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.665 5.298 -5.339 1.00 0.00 H new ATOM 0 HG SER A 8 8.238 6.729 -7.114 1.00 0.00 H new ATOM 121 N ASN A 9 11.125 5.778 -4.785 1.00 0.00 N ATOM 122 CA ASN A 9 11.894 6.196 -3.620 1.00 0.00 C ATOM 123 C ASN A 9 11.033 6.190 -2.362 1.00 0.00 C ATOM 124 O ASN A 9 11.458 5.708 -1.311 1.00 0.00 O ATOM 125 CB ASN A 9 12.488 7.587 -3.846 1.00 0.00 C ATOM 126 CG ASN A 9 13.925 7.532 -4.326 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.369 6.523 -4.875 1.00 0.00 O ATOM 128 ND2 ASN A 9 14.660 8.618 -4.120 1.00 0.00 N ATOM 0 H ASN A 9 10.670 6.540 -5.288 1.00 0.00 H new ATOM 0 HA ASN A 9 12.706 5.483 -3.479 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.884 8.122 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.440 8.155 -2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 9 15.634 8.639 -4.421 1.00 0.00 H new ATOM 0 HD22 ASN A 9 14.250 9.432 -3.661 1.00 0.00 H new ATOM 135 N GLY A 10 9.826 6.731 -2.470 1.00 0.00 N ATOM 136 CA GLY A 10 8.937 6.777 -1.327 1.00 0.00 C ATOM 137 C GLY A 10 7.476 6.679 -1.714 1.00 0.00 C ATOM 138 O GLY A 10 6.648 7.454 -1.234 1.00 0.00 O ATOM 0 H GLY A 10 9.448 7.137 -3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.184 5.961 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.102 7.706 -0.782 1.00 0.00 H new ATOM 142 N CYS A 11 7.152 5.724 -2.578 1.00 0.00 N ATOM 143 CA CYS A 11 5.775 5.533 -3.018 1.00 0.00 C ATOM 144 C CYS A 11 5.660 4.356 -3.985 1.00 0.00 C ATOM 145 O CYS A 11 6.278 4.351 -5.049 1.00 0.00 O ATOM 146 CB CYS A 11 5.242 6.807 -3.677 1.00 0.00 C ATOM 147 SG CYS A 11 3.549 7.248 -3.164 1.00 0.00 S ATOM 0 H CYS A 11 7.821 5.072 -2.987 1.00 0.00 H new ATOM 0 HA CYS A 11 5.173 5.310 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.911 7.635 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.262 6.681 -4.759 1.00 0.00 H new ATOM 152 N LYS A 12 4.859 3.364 -3.605 1.00 0.00 N ATOM 153 CA LYS A 12 4.651 2.182 -4.434 1.00 0.00 C ATOM 154 C LYS A 12 3.269 2.222 -5.078 1.00 0.00 C ATOM 155 O LYS A 12 3.132 2.538 -6.259 1.00 0.00 O ATOM 156 CB LYS A 12 4.802 0.909 -3.596 1.00 0.00 C ATOM 157 CG LYS A 12 6.115 0.179 -3.830 1.00 0.00 C ATOM 158 CD LYS A 12 5.893 -1.166 -4.503 1.00 0.00 C ATOM 159 CE LYS A 12 6.949 -2.177 -4.089 1.00 0.00 C ATOM 160 NZ LYS A 12 6.399 -3.559 -4.020 1.00 0.00 N ATOM 0 H LYS A 12 4.342 3.356 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 12 5.405 2.176 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.723 1.168 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.976 0.235 -3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.769 0.793 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.625 0.031 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.904 -1.545 -4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.913 -1.040 -5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.775 -2.150 -4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.356 -1.899 -3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.110 -4.195 -3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.544 -3.563 -3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.159 -3.885 -4.978 1.00 0.00 H new ATOM 174 N PHE A 13 2.247 1.909 -4.289 1.00 0.00 N ATOM 175 CA PHE A 13 0.874 1.921 -4.777 1.00 0.00 C ATOM 176 C PHE A 13 0.137 3.150 -4.246 1.00 0.00 C ATOM 177 O PHE A 13 0.761 4.171 -3.954 1.00 0.00 O ATOM 178 CB PHE A 13 0.151 0.634 -4.369 1.00 0.00 C ATOM 179 CG PHE A 13 0.972 -0.607 -4.573 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.218 -1.088 -5.849 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.500 -1.292 -3.490 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.974 -2.229 -6.041 1.00 0.00 C ATOM 183 CE2 PHE A 13 2.256 -2.433 -3.675 1.00 0.00 C ATOM 184 CZ PHE A 13 2.494 -2.902 -4.952 1.00 0.00 C ATOM 0 H PHE A 13 2.344 1.644 -3.309 1.00 0.00 H new ATOM 0 HA PHE A 13 0.888 1.972 -5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.132 0.704 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.772 0.548 -4.943 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.814 -0.565 -6.703 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.318 -0.929 -2.489 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.158 -2.594 -7.041 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.661 -2.958 -2.822 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.086 -3.793 -5.099 1.00 0.00 H new ATOM 194 N GLY A 14 -1.186 3.065 -4.129 1.00 0.00 N ATOM 195 CA GLY A 14 -1.950 4.201 -3.643 1.00 0.00 C ATOM 196 C GLY A 14 -2.173 4.184 -2.141 1.00 0.00 C ATOM 197 O GLY A 14 -2.844 3.301 -1.610 1.00 0.00 O ATOM 0 H GLY A 14 -1.738 2.239 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.431 5.120 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.917 4.220 -4.146 1.00 0.00 H new ATOM 201 N CYS A 15 -1.607 5.177 -1.462 1.00 0.00 N ATOM 202 CA CYS A 15 -1.736 5.300 -0.012 1.00 0.00 C ATOM 203 C CYS A 15 -1.046 6.571 0.483 1.00 0.00 C ATOM 204 O CYS A 15 -0.613 6.650 1.632 1.00 0.00 O ATOM 205 CB CYS A 15 -1.135 4.074 0.669 1.00 0.00 C ATOM 206 SG CYS A 15 -1.380 3.993 2.477 1.00 0.00 S ATOM 0 H CYS A 15 -1.050 5.914 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.795 5.364 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.567 3.180 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.065 4.050 0.462 1.00 0.00 H new ATOM 211 N SER A 16 -0.952 7.563 -0.396 1.00 0.00 N ATOM 212 CA SER A 16 -0.320 8.833 -0.059 1.00 0.00 C ATOM 213 C SER A 16 -1.223 9.653 0.855 1.00 0.00 C ATOM 214 O SER A 16 -2.419 9.784 0.602 1.00 0.00 O ATOM 215 CB SER A 16 -0.011 9.624 -1.331 1.00 0.00 C ATOM 216 OG SER A 16 1.159 10.407 -1.174 1.00 0.00 O ATOM 0 H SER A 16 -1.307 7.511 -1.351 1.00 0.00 H new ATOM 0 HA SER A 16 0.613 8.625 0.465 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.117 8.937 -2.168 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.854 10.270 -1.575 1.00 0.00 H new ATOM 0 HG SER A 16 1.795 10.192 -1.888 1.00 0.00 H new ATOM 222 N GLY A 17 -0.645 10.199 1.918 1.00 0.00 N ATOM 223 CA GLY A 17 -1.417 10.996 2.853 1.00 0.00 C ATOM 224 C GLY A 17 -2.501 10.192 3.542 1.00 0.00 C ATOM 225 O GLY A 17 -3.248 9.460 2.894 1.00 0.00 O ATOM 0 H GLY A 17 0.344 10.104 2.149 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.749 11.418 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.871 11.834 2.323 1.00 0.00 H new ATOM 229 N LEU A 18 -2.588 10.327 4.859 1.00 0.00 N ATOM 230 CA LEU A 18 -3.588 9.605 5.635 1.00 0.00 C ATOM 231 C LEU A 18 -4.966 10.240 5.472 1.00 0.00 C ATOM 232 O LEU A 18 -5.529 10.783 6.422 1.00 0.00 O ATOM 233 CB LEU A 18 -3.195 9.580 7.114 1.00 0.00 C ATOM 234 CG LEU A 18 -1.941 8.764 7.436 1.00 0.00 C ATOM 235 CD1 LEU A 18 -0.699 9.462 6.905 1.00 0.00 C ATOM 236 CD2 LEU A 18 -1.828 8.535 8.935 1.00 0.00 C ATOM 0 H LEU A 18 -1.978 10.930 5.412 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.634 8.582 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.040 10.605 7.451 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.029 9.179 7.689 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.024 7.794 6.945 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.183 8.867 7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.779 9.575 5.824 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.609 10.445 7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.931 7.953 9.148 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.767 9.496 9.446 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.705 7.992 9.287 1.00 0.00 H new ATOM 248 N GLY A 19 -5.506 10.169 4.258 1.00 0.00 N ATOM 249 CA GLY A 19 -6.813 10.741 3.995 1.00 0.00 C ATOM 250 C GLY A 19 -7.040 11.036 2.524 1.00 0.00 C ATOM 251 O GLY A 19 -8.179 11.060 2.059 1.00 0.00 O ATOM 0 H GLY A 19 -5.062 9.726 3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.583 10.054 4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.923 11.662 4.567 1.00 0.00 H new ATOM 255 N GLU A 20 -5.954 11.262 1.789 1.00 0.00 N ATOM 256 CA GLU A 20 -6.045 11.558 0.362 1.00 0.00 C ATOM 257 C GLU A 20 -6.746 10.428 -0.386 1.00 0.00 C ATOM 258 O GLU A 20 -7.169 9.441 0.215 1.00 0.00 O ATOM 259 CB GLU A 20 -4.653 11.789 -0.228 1.00 0.00 C ATOM 260 CG GLU A 20 -3.811 12.779 0.560 1.00 0.00 C ATOM 261 CD GLU A 20 -3.728 14.135 -0.111 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.773 14.811 -0.218 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.618 14.523 -0.532 1.00 0.00 O ATOM 0 H GLU A 20 -5.003 11.246 2.157 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.634 12.468 0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.126 10.836 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.757 12.148 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.233 12.897 1.558 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.806 12.377 0.685 1.00 0.00 H new ATOM 270 N ASN A 21 -6.868 10.583 -1.701 1.00 0.00 N ATOM 271 CA ASN A 21 -7.518 9.583 -2.533 1.00 0.00 C ATOM 272 C ASN A 21 -6.547 8.441 -2.868 1.00 0.00 C ATOM 273 O ASN A 21 -5.820 7.966 -1.997 1.00 0.00 O ATOM 274 CB ASN A 21 -8.064 10.246 -3.804 1.00 0.00 C ATOM 275 CG ASN A 21 -6.968 10.848 -4.661 1.00 0.00 C ATOM 276 OD1 ASN A 21 -6.438 10.195 -5.561 1.00 0.00 O ATOM 277 ND2 ASN A 21 -6.621 12.100 -4.387 1.00 0.00 N ATOM 0 H ASN A 21 -6.523 11.395 -2.212 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.354 9.148 -1.985 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.613 9.507 -4.388 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.774 11.025 -3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.889 12.557 -4.931 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.086 12.605 -3.632 1.00 0.00 H new ATOM 284 N ASN A 22 -6.540 8.000 -4.126 1.00 0.00 N ATOM 285 CA ASN A 22 -5.664 6.915 -4.554 1.00 0.00 C ATOM 286 C ASN A 22 -5.968 5.628 -3.789 1.00 0.00 C ATOM 287 O ASN A 22 -5.073 5.019 -3.200 1.00 0.00 O ATOM 288 CB ASN A 22 -4.195 7.304 -4.363 1.00 0.00 C ATOM 289 CG ASN A 22 -3.900 8.715 -4.836 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.806 9.644 -4.035 1.00 0.00 O ATOM 291 ND2 ASN A 22 -3.754 8.879 -6.146 1.00 0.00 N ATOM 0 H ASN A 22 -7.132 8.379 -4.865 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.848 6.736 -5.613 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.934 7.216 -3.308 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.563 6.602 -4.908 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.555 9.805 -6.525 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.841 8.079 -6.773 1.00 0.00 H new ATOM 298 N PRO A 23 -7.242 5.192 -3.785 1.00 0.00 N ATOM 299 CA PRO A 23 -7.662 3.977 -3.090 1.00 0.00 C ATOM 300 C PRO A 23 -7.522 2.728 -3.958 1.00 0.00 C ATOM 301 O PRO A 23 -8.261 1.759 -3.788 1.00 0.00 O ATOM 302 CB PRO A 23 -9.132 4.263 -2.807 1.00 0.00 C ATOM 303 CG PRO A 23 -9.583 5.064 -3.982 1.00 0.00 C ATOM 304 CD PRO A 23 -8.382 5.851 -4.453 1.00 0.00 C ATOM 0 HA PRO A 23 -7.059 3.770 -2.206 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.705 3.341 -2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.258 4.816 -1.876 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.956 4.414 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.400 5.731 -3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.283 5.818 -5.538 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.457 6.901 -4.172 1.00 0.00 H new ATOM 312 N THR A 24 -6.578 2.758 -4.893 1.00 0.00 N ATOM 313 CA THR A 24 -6.353 1.631 -5.790 1.00 0.00 C ATOM 314 C THR A 24 -5.506 0.546 -5.130 1.00 0.00 C ATOM 315 O THR A 24 -5.574 -0.622 -5.516 1.00 0.00 O ATOM 316 CB THR A 24 -5.675 2.107 -7.076 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.965 3.470 -7.322 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.094 1.320 -8.299 1.00 0.00 C ATOM 0 H THR A 24 -5.956 3.551 -5.049 1.00 0.00 H new ATOM 0 HA THR A 24 -7.326 1.201 -6.029 1.00 0.00 H new ATOM 0 HB THR A 24 -4.608 1.955 -6.913 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.962 3.636 -8.288 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.577 1.708 -9.176 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.837 0.270 -8.162 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.171 1.414 -8.441 1.00 0.00 H new ATOM 326 N CYS A 25 -4.701 0.930 -4.143 1.00 0.00 N ATOM 327 CA CYS A 25 -3.839 -0.026 -3.454 1.00 0.00 C ATOM 328 C CYS A 25 -4.648 -1.168 -2.848 1.00 0.00 C ATOM 329 O CYS A 25 -4.306 -2.335 -3.024 1.00 0.00 O ATOM 330 CB CYS A 25 -3.019 0.660 -2.363 1.00 0.00 C ATOM 331 SG CYS A 25 -1.768 -0.424 -1.603 1.00 0.00 S ATOM 0 H CYS A 25 -4.627 1.889 -3.804 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.159 -0.439 -4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.522 1.532 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.693 1.023 -1.587 1.00 0.00 H new ATOM 336 N ASN A 26 -5.720 -0.834 -2.135 1.00 0.00 N ATOM 337 CA ASN A 26 -6.561 -1.855 -1.515 1.00 0.00 C ATOM 338 C ASN A 26 -6.932 -2.925 -2.536 1.00 0.00 C ATOM 339 O ASN A 26 -6.837 -4.120 -2.263 1.00 0.00 O ATOM 340 CB ASN A 26 -7.827 -1.232 -0.920 1.00 0.00 C ATOM 341 CG ASN A 26 -8.461 -0.206 -1.837 1.00 0.00 C ATOM 342 OD1 ASN A 26 -8.825 -0.511 -2.973 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.600 1.019 -1.345 1.00 0.00 N ATOM 0 H ASN A 26 -6.025 0.126 -1.973 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.995 -2.318 -0.707 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.550 -2.020 -0.709 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.582 -0.760 0.032 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.023 1.752 -1.914 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.284 1.227 -0.398 1.00 0.00 H new ATOM 350 N HIS A 27 -7.335 -2.482 -3.723 1.00 0.00 N ATOM 351 CA HIS A 27 -7.699 -3.397 -4.794 1.00 0.00 C ATOM 352 C HIS A 27 -6.452 -4.065 -5.365 1.00 0.00 C ATOM 353 O HIS A 27 -6.299 -5.282 -5.293 1.00 0.00 O ATOM 354 CB HIS A 27 -8.445 -2.651 -5.902 1.00 0.00 C ATOM 355 CG HIS A 27 -9.912 -2.506 -5.643 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.547 -1.284 -5.566 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.874 -3.440 -5.444 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.833 -1.472 -5.330 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.057 -2.771 -5.253 1.00 0.00 N ATOM 0 H HIS A 27 -7.417 -1.495 -3.965 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.355 -4.165 -4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.006 -1.661 -6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.301 -3.179 -6.845 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.735 -4.511 -5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.575 -0.695 -5.219 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.963 -3.207 -5.080 1.00 0.00 H new ATOM 368 N VAL A 28 -5.562 -3.251 -5.930 1.00 0.00 N ATOM 369 CA VAL A 28 -4.319 -3.748 -6.517 1.00 0.00 C ATOM 370 C VAL A 28 -3.621 -4.744 -5.594 1.00 0.00 C ATOM 371 O VAL A 28 -3.231 -5.832 -6.017 1.00 0.00 O ATOM 372 CB VAL A 28 -3.349 -2.587 -6.827 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.121 -3.096 -7.568 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.054 -1.500 -7.628 1.00 0.00 C ATOM 0 H VAL A 28 -5.680 -2.240 -5.994 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.589 -4.254 -7.444 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.019 -2.154 -5.883 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.451 -2.262 -7.777 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.604 -3.832 -6.953 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.428 -3.559 -8.506 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.355 -0.690 -7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.417 -1.918 -8.567 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.896 -1.113 -7.054 1.00 0.00 H new ATOM 384 N CYS A 29 -3.467 -4.359 -4.334 1.00 0.00 N ATOM 385 CA CYS A 29 -2.813 -5.204 -3.341 1.00 0.00 C ATOM 386 C CYS A 29 -3.614 -6.478 -3.082 1.00 0.00 C ATOM 387 O CYS A 29 -3.074 -7.583 -3.134 1.00 0.00 O ATOM 388 CB CYS A 29 -2.631 -4.428 -2.034 1.00 0.00 C ATOM 389 SG CYS A 29 -1.705 -5.326 -0.747 1.00 0.00 S ATOM 0 H CYS A 29 -3.788 -3.461 -3.973 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.837 -5.492 -3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.115 -3.493 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.614 -4.166 -1.641 1.00 0.00 H new ATOM 394 N GLU A 30 -4.903 -6.316 -2.793 1.00 0.00 N ATOM 395 CA GLU A 30 -5.779 -7.452 -2.513 1.00 0.00 C ATOM 396 C GLU A 30 -6.224 -8.172 -3.787 1.00 0.00 C ATOM 397 O GLU A 30 -7.034 -9.097 -3.727 1.00 0.00 O ATOM 398 CB GLU A 30 -7.008 -6.984 -1.730 1.00 0.00 C ATOM 399 CG GLU A 30 -6.673 -6.371 -0.380 1.00 0.00 C ATOM 400 CD GLU A 30 -7.891 -6.217 0.509 1.00 0.00 C ATOM 401 OE1 GLU A 30 -8.938 -5.754 0.007 1.00 0.00 O ATOM 402 OE2 GLU A 30 -7.800 -6.559 1.706 1.00 0.00 O ATOM 0 H GLU A 30 -5.365 -5.408 -2.746 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.205 -8.162 -1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.552 -6.252 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.676 -7.832 -1.579 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.936 -6.995 0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.213 -5.394 -0.533 1.00 0.00 H new ATOM 409 N LYS A 31 -5.707 -7.752 -4.939 1.00 0.00 N ATOM 410 CA LYS A 31 -6.079 -8.377 -6.206 1.00 0.00 C ATOM 411 C LYS A 31 -4.935 -9.211 -6.774 1.00 0.00 C ATOM 412 O LYS A 31 -4.963 -10.439 -6.716 1.00 0.00 O ATOM 413 CB LYS A 31 -6.506 -7.317 -7.222 1.00 0.00 C ATOM 414 CG LYS A 31 -7.961 -6.897 -7.086 1.00 0.00 C ATOM 415 CD LYS A 31 -8.480 -6.254 -8.363 1.00 0.00 C ATOM 416 CE LYS A 31 -9.888 -6.725 -8.691 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.769 -6.725 -7.491 1.00 0.00 N ATOM 0 H LYS A 31 -5.035 -6.989 -5.022 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.920 -9.043 -6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.871 -6.439 -7.108 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.340 -7.702 -8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.570 -7.767 -6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.062 -6.196 -6.258 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.474 -5.169 -8.254 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.813 -6.495 -9.190 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.318 -6.079 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.846 -7.730 -9.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.754 -6.563 -7.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.697 -7.643 -7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.472 -5.968 -6.842 1.00 0.00 H new ATOM 431 N LYS A 32 -3.935 -8.538 -7.335 1.00 0.00 N ATOM 432 CA LYS A 32 -2.792 -9.227 -7.925 1.00 0.00 C ATOM 433 C LYS A 32 -1.857 -9.762 -6.851 1.00 0.00 C ATOM 434 O LYS A 32 -1.273 -10.836 -7.004 1.00 0.00 O ATOM 435 CB LYS A 32 -2.031 -8.289 -8.863 1.00 0.00 C ATOM 436 CG LYS A 32 -1.610 -6.987 -8.201 1.00 0.00 C ATOM 437 CD LYS A 32 -0.200 -6.584 -8.605 1.00 0.00 C ATOM 438 CE LYS A 32 -0.211 -5.436 -9.603 1.00 0.00 C ATOM 439 NZ LYS A 32 1.132 -4.808 -9.742 1.00 0.00 N ATOM 0 H LYS A 32 -3.893 -7.521 -7.394 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.171 -10.073 -8.498 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.145 -8.801 -9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.657 -8.064 -9.726 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.308 -6.196 -8.476 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.662 -7.096 -7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.364 -6.291 -7.719 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.313 -7.441 -9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.543 -5.803 -10.574 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.932 -4.684 -9.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.082 -4.030 -10.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.438 -4.435 -8.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.815 -5.519 -10.072 1.00 0.00 H new ATOM 453 N ALA A 33 -1.728 -9.022 -5.760 1.00 0.00 N ATOM 454 CA ALA A 33 -0.876 -9.441 -4.658 1.00 0.00 C ATOM 455 C ALA A 33 -1.710 -10.105 -3.572 1.00 0.00 C ATOM 456 O ALA A 33 -1.229 -10.357 -2.466 1.00 0.00 O ATOM 457 CB ALA A 33 -0.113 -8.253 -4.094 1.00 0.00 C ATOM 0 H ALA A 33 -2.201 -8.130 -5.614 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.153 -10.166 -5.032 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.519 -8.585 -3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.508 -7.816 -4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.819 -7.506 -3.731 1.00 0.00 H new ATOM 463 N GLY A 34 -2.969 -10.385 -3.901 1.00 0.00 N ATOM 464 CA GLY A 34 -3.866 -11.014 -2.959 1.00 0.00 C ATOM 465 C GLY A 34 -3.979 -10.243 -1.659 1.00 0.00 C ATOM 466 O GLY A 34 -3.203 -9.320 -1.408 1.00 0.00 O ATOM 0 H GLY A 34 -3.382 -10.184 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.854 -11.106 -3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.516 -12.025 -2.749 1.00 0.00 H new ATOM 470 N SER A 35 -4.947 -10.614 -0.830 1.00 0.00 N ATOM 471 CA SER A 35 -5.155 -9.943 0.448 1.00 0.00 C ATOM 472 C SER A 35 -4.648 -10.800 1.603 1.00 0.00 C ATOM 473 O SER A 35 -5.251 -11.816 1.948 1.00 0.00 O ATOM 474 CB SER A 35 -6.640 -9.631 0.646 1.00 0.00 C ATOM 475 OG SER A 35 -7.444 -10.752 0.322 1.00 0.00 O ATOM 0 H SER A 35 -5.600 -11.375 -1.019 1.00 0.00 H new ATOM 0 HA SER A 35 -4.591 -9.011 0.436 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.819 -9.338 1.681 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.923 -8.784 0.022 1.00 0.00 H new ATOM 0 HG SER A 35 -7.073 -11.554 0.746 1.00 0.00 H new ATOM 481 N ASP A 36 -3.534 -10.383 2.197 1.00 0.00 N ATOM 482 CA ASP A 36 -2.945 -11.112 3.314 1.00 0.00 C ATOM 483 C ASP A 36 -1.882 -10.274 4.018 1.00 0.00 C ATOM 484 O ASP A 36 -2.083 -9.822 5.145 1.00 0.00 O ATOM 485 CB ASP A 36 -2.336 -12.428 2.825 1.00 0.00 C ATOM 486 CG ASP A 36 -2.643 -13.586 3.755 1.00 0.00 C ATOM 487 OD1 ASP A 36 -2.004 -13.676 4.823 1.00 0.00 O ATOM 488 OD2 ASP A 36 -3.524 -14.403 3.414 1.00 0.00 O ATOM 0 H ASP A 36 -3.022 -9.545 1.923 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.738 -11.329 4.030 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.717 -12.654 1.829 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.256 -12.314 2.735 1.00 0.00 H new ATOM 493 N TYR A 37 -0.748 -10.077 3.352 1.00 0.00 N ATOM 494 CA TYR A 37 0.346 -9.300 3.924 1.00 0.00 C ATOM 495 C TYR A 37 0.457 -7.925 3.267 1.00 0.00 C ATOM 496 O TYR A 37 0.913 -7.800 2.130 1.00 0.00 O ATOM 497 CB TYR A 37 1.666 -10.058 3.778 1.00 0.00 C ATOM 498 CG TYR A 37 1.950 -11.007 4.921 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.191 -12.156 5.099 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.977 -10.752 5.821 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.446 -13.026 6.142 1.00 0.00 C ATOM 502 CE2 TYR A 37 3.239 -11.617 6.867 1.00 0.00 C ATOM 503 CZ TYR A 37 2.472 -12.752 7.023 1.00 0.00 C ATOM 504 OH TYR A 37 2.730 -13.616 8.062 1.00 0.00 O ATOM 0 H TYR A 37 -0.563 -10.444 2.418 1.00 0.00 H new ATOM 0 HA TYR A 37 0.132 -9.152 4.982 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.650 -10.621 2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.482 -9.339 3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.388 -12.373 4.411 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.580 -9.864 5.702 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.846 -13.915 6.267 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.041 -11.405 7.559 1.00 0.00 H new ATOM 0 HH TYR A 37 3.484 -13.278 8.589 1.00 0.00 H new ATOM 514 N GLY A 38 0.043 -6.896 4.000 1.00 0.00 N ATOM 515 CA GLY A 38 0.105 -5.537 3.492 1.00 0.00 C ATOM 516 C GLY A 38 0.198 -4.521 4.614 1.00 0.00 C ATOM 517 O GLY A 38 -0.140 -4.827 5.756 1.00 0.00 O ATOM 0 H GLY A 38 -0.337 -6.980 4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.969 -5.433 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.780 -5.333 2.889 1.00 0.00 H new ATOM 521 N TYR A 39 0.658 -3.311 4.301 1.00 0.00 N ATOM 522 CA TYR A 39 0.782 -2.274 5.322 1.00 0.00 C ATOM 523 C TYR A 39 0.923 -0.882 4.714 1.00 0.00 C ATOM 524 O TYR A 39 1.267 -0.730 3.542 1.00 0.00 O ATOM 525 CB TYR A 39 1.977 -2.561 6.237 1.00 0.00 C ATOM 526 CG TYR A 39 3.192 -3.113 5.519 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.304 -4.470 5.249 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.230 -2.277 5.119 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.412 -4.981 4.600 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.343 -2.781 4.467 1.00 0.00 C ATOM 531 CZ TYR A 39 5.426 -4.134 4.211 1.00 0.00 C ATOM 532 OH TYR A 39 6.530 -4.643 3.564 1.00 0.00 O ATOM 0 H TYR A 39 0.947 -3.028 3.365 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.138 -2.292 5.907 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.258 -1.640 6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.670 -3.271 7.005 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.511 -5.138 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.167 -1.218 5.320 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.482 -6.040 4.399 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.140 -2.120 4.161 1.00 0.00 H new ATOM 0 HH TYR A 39 7.320 -4.112 3.797 1.00 0.00 H new ATOM 542 N CYS A 40 0.664 0.128 5.538 1.00 0.00 N ATOM 543 CA CYS A 40 0.767 1.523 5.124 1.00 0.00 C ATOM 544 C CYS A 40 1.353 2.353 6.261 1.00 0.00 C ATOM 545 O CYS A 40 1.060 2.109 7.431 1.00 0.00 O ATOM 546 CB CYS A 40 -0.606 2.077 4.728 1.00 0.00 C ATOM 547 SG CYS A 40 -0.927 2.064 2.934 1.00 0.00 S ATOM 0 H CYS A 40 0.378 0.003 6.509 1.00 0.00 H new ATOM 0 HA CYS A 40 1.423 1.580 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.379 1.494 5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.692 3.100 5.094 1.00 0.00 H new ATOM 552 N TYR A 41 2.180 3.331 5.918 1.00 0.00 N ATOM 553 CA TYR A 41 2.798 4.185 6.924 1.00 0.00 C ATOM 554 C TYR A 41 2.479 5.656 6.647 1.00 0.00 C ATOM 555 O TYR A 41 1.431 6.151 7.059 1.00 0.00 O ATOM 556 CB TYR A 41 4.311 3.936 6.970 1.00 0.00 C ATOM 557 CG TYR A 41 4.969 4.399 8.252 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.936 5.734 8.633 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.625 3.496 9.080 1.00 0.00 C ATOM 560 CE1 TYR A 41 5.539 6.157 9.803 1.00 0.00 C ATOM 561 CE2 TYR A 41 6.229 3.911 10.252 1.00 0.00 C ATOM 562 CZ TYR A 41 6.183 5.242 10.609 1.00 0.00 C ATOM 563 OH TYR A 41 6.784 5.657 11.774 1.00 0.00 O ATOM 0 H TYR A 41 2.438 3.552 4.956 1.00 0.00 H new ATOM 0 HA TYR A 41 2.387 3.938 7.903 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.498 2.870 6.841 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.779 4.446 6.128 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.431 6.453 8.005 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.664 2.453 8.803 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.506 7.199 10.084 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.734 3.196 10.885 1.00 0.00 H new ATOM 0 HH TYR A 41 7.191 4.888 12.224 1.00 0.00 H new ATOM 573 N ALA A 42 3.365 6.350 5.939 1.00 0.00 N ATOM 574 CA ALA A 42 3.136 7.749 5.614 1.00 0.00 C ATOM 575 C ALA A 42 2.545 7.882 4.207 1.00 0.00 C ATOM 576 O ALA A 42 1.482 7.328 3.926 1.00 0.00 O ATOM 577 CB ALA A 42 4.427 8.545 5.768 1.00 0.00 C ATOM 0 H ALA A 42 4.241 5.968 5.583 1.00 0.00 H new ATOM 0 HA ALA A 42 2.409 8.164 6.312 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.241 9.590 5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.779 8.472 6.797 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.185 8.143 5.096 1.00 0.00 H new ATOM 583 N TRP A 43 3.224 8.613 3.323 1.00 0.00 N ATOM 584 CA TRP A 43 2.742 8.799 1.960 1.00 0.00 C ATOM 585 C TRP A 43 3.226 7.677 1.038 1.00 0.00 C ATOM 586 O TRP A 43 4.125 7.882 0.221 1.00 0.00 O ATOM 587 CB TRP A 43 3.195 10.158 1.416 1.00 0.00 C ATOM 588 CG TRP A 43 3.233 11.243 2.455 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.195 11.681 3.227 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.371 12.026 2.835 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.617 12.688 4.060 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.949 12.917 3.838 1.00 0.00 C ATOM 593 CE3 TRP A 43 5.706 12.058 2.423 1.00 0.00 C ATOM 594 CZ2 TRP A 43 4.815 13.831 4.435 1.00 0.00 C ATOM 595 CZ3 TRP A 43 6.564 12.965 3.015 1.00 0.00 C ATOM 596 CH2 TRP A 43 6.115 13.841 4.012 1.00 0.00 C ATOM 0 H TRP A 43 4.106 9.083 3.528 1.00 0.00 H new ATOM 0 HA TRP A 43 1.653 8.769 1.986 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.188 10.052 0.978 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.523 10.460 0.613 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.188 11.292 3.188 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.034 13.184 4.734 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.061 11.386 1.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.472 14.507 5.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.598 12.999 2.704 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.810 14.538 4.455 1.00 0.00 H new ATOM 607 N THR A 44 2.627 6.493 1.166 1.00 0.00 N ATOM 608 CA THR A 44 3.006 5.347 0.335 1.00 0.00 C ATOM 609 C THR A 44 2.296 4.074 0.792 1.00 0.00 C ATOM 610 O THR A 44 1.895 3.956 1.949 1.00 0.00 O ATOM 611 CB THR A 44 4.525 5.138 0.375 1.00 0.00 C ATOM 612 OG1 THR A 44 4.868 3.834 -0.058 1.00 0.00 O ATOM 613 CG2 THR A 44 5.119 5.330 1.754 1.00 0.00 C ATOM 0 H THR A 44 1.880 6.301 1.834 1.00 0.00 H new ATOM 0 HA THR A 44 2.700 5.562 -0.689 1.00 0.00 H new ATOM 0 HB THR A 44 4.935 5.896 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.841 3.724 -0.026 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.196 5.168 1.712 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.918 6.344 2.099 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.671 4.616 2.446 1.00 0.00 H new ATOM 621 N CYS A 45 2.137 3.126 -0.133 1.00 0.00 N ATOM 622 CA CYS A 45 1.465 1.865 0.170 1.00 0.00 C ATOM 623 C CYS A 45 2.407 0.674 0.016 1.00 0.00 C ATOM 624 O CYS A 45 3.199 0.610 -0.924 1.00 0.00 O ATOM 625 CB CYS A 45 0.261 1.671 -0.751 1.00 0.00 C ATOM 626 SG CYS A 45 -1.070 0.653 -0.033 1.00 0.00 S ATOM 0 H CYS A 45 2.464 3.209 -1.096 1.00 0.00 H new ATOM 0 HA CYS A 45 1.135 1.915 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.145 2.649 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.598 1.208 -1.679 1.00 0.00 H new ATOM 631 N TYR A 46 2.293 -0.277 0.936 1.00 0.00 N ATOM 632 CA TYR A 46 3.106 -1.485 0.905 1.00 0.00 C ATOM 633 C TYR A 46 2.216 -2.707 0.706 1.00 0.00 C ATOM 634 O TYR A 46 1.047 -2.697 1.091 1.00 0.00 O ATOM 635 CB TYR A 46 3.904 -1.622 2.197 1.00 0.00 C ATOM 636 CG TYR A 46 5.258 -0.953 2.141 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.204 -1.338 1.202 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.588 0.062 3.031 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.444 -0.732 1.150 1.00 0.00 C ATOM 640 CE2 TYR A 46 6.826 0.674 2.985 1.00 0.00 C ATOM 641 CZ TYR A 46 7.750 0.274 2.044 1.00 0.00 C ATOM 642 OH TYR A 46 8.983 0.882 1.997 1.00 0.00 O ATOM 0 H TYR A 46 1.640 -0.233 1.718 1.00 0.00 H new ATOM 0 HA TYR A 46 3.805 -1.415 0.071 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.329 -1.193 3.018 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.039 -2.680 2.421 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.967 -2.124 0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.866 0.377 3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.170 -1.044 0.414 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.068 1.462 3.683 1.00 0.00 H new ATOM 0 HH TYR A 46 9.036 1.569 2.694 1.00 0.00 H new ATOM 652 N CYS A 47 2.763 -3.754 0.096 1.00 0.00 N ATOM 653 CA CYS A 47 1.987 -4.965 -0.155 1.00 0.00 C ATOM 654 C CYS A 47 2.891 -6.191 -0.224 1.00 0.00 C ATOM 655 O CYS A 47 4.109 -6.065 -0.309 1.00 0.00 O ATOM 656 CB CYS A 47 1.205 -4.810 -1.464 1.00 0.00 C ATOM 657 SG CYS A 47 -0.091 -6.063 -1.733 1.00 0.00 S ATOM 0 H CYS A 47 3.729 -3.790 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 47 1.290 -5.109 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.745 -3.822 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.907 -4.849 -2.297 1.00 0.00 H new ATOM 662 N GLU A 48 2.290 -7.376 -0.185 1.00 0.00 N ATOM 663 CA GLU A 48 3.046 -8.620 -0.251 1.00 0.00 C ATOM 664 C GLU A 48 2.777 -9.341 -1.568 1.00 0.00 C ATOM 665 O GLU A 48 1.636 -9.415 -2.023 1.00 0.00 O ATOM 666 CB GLU A 48 2.683 -9.526 0.926 1.00 0.00 C ATOM 667 CG GLU A 48 3.431 -10.851 0.928 1.00 0.00 C ATOM 668 CD GLU A 48 2.503 -12.046 0.848 1.00 0.00 C ATOM 669 OE1 GLU A 48 2.113 -12.421 -0.278 1.00 0.00 O ATOM 670 OE2 GLU A 48 2.167 -12.609 1.912 1.00 0.00 O ATOM 0 H GLU A 48 1.281 -7.500 -0.108 1.00 0.00 H new ATOM 0 HA GLU A 48 4.108 -8.379 -0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.892 -8.999 1.857 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.611 -9.723 0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.121 -10.875 0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.032 -10.923 1.834 1.00 0.00 H new ATOM 677 N HIS A 49 3.835 -9.869 -2.179 1.00 0.00 N ATOM 678 CA HIS A 49 3.718 -10.583 -3.448 1.00 0.00 C ATOM 679 C HIS A 49 3.503 -9.606 -4.602 1.00 0.00 C ATOM 680 O HIS A 49 2.462 -9.619 -5.257 1.00 0.00 O ATOM 681 CB HIS A 49 2.570 -11.597 -3.399 1.00 0.00 C ATOM 682 CG HIS A 49 2.633 -12.626 -4.484 1.00 0.00 C ATOM 683 ND1 HIS A 49 2.749 -12.304 -5.821 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.597 -13.978 -4.427 1.00 0.00 C ATOM 685 CE1 HIS A 49 2.781 -13.414 -6.538 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.690 -14.443 -5.715 1.00 0.00 N ATOM 0 H HIS A 49 4.786 -9.815 -1.814 1.00 0.00 H new ATOM 0 HA HIS A 49 4.651 -11.121 -3.615 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.581 -12.100 -2.432 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.622 -11.064 -3.470 1.00 0.00 H new ATOM 0 HD1 HIS A 49 2.802 -11.357 -6.197 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.511 -14.579 -3.534 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.867 -13.470 -7.613 1.00 0.00 H new ATOM 695 N VAL A 50 4.501 -8.762 -4.845 1.00 0.00 N ATOM 696 CA VAL A 50 4.430 -7.775 -5.920 1.00 0.00 C ATOM 697 C VAL A 50 5.818 -7.408 -6.426 1.00 0.00 C ATOM 698 O VAL A 50 6.026 -7.222 -7.625 1.00 0.00 O ATOM 699 CB VAL A 50 3.698 -6.489 -5.476 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.215 -6.575 -5.805 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.909 -6.230 -3.991 1.00 0.00 C ATOM 0 H VAL A 50 5.370 -8.741 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 50 3.862 -8.239 -6.726 1.00 0.00 H new ATOM 0 HB VAL A 50 4.121 -5.649 -6.027 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.718 -5.660 -5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.088 -6.700 -6.880 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.776 -7.427 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.384 -5.319 -3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.520 -7.071 -3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.974 -6.114 -3.790 1.00 0.00 H new ATOM 711 N ALA A 51 6.760 -7.304 -5.503 1.00 0.00 N ATOM 712 CA ALA A 51 8.134 -6.956 -5.846 1.00 0.00 C ATOM 713 C ALA A 51 8.804 -8.067 -6.642 1.00 0.00 C ATOM 714 O ALA A 51 9.047 -7.928 -7.840 1.00 0.00 O ATOM 715 CB ALA A 51 8.930 -6.650 -4.587 1.00 0.00 C ATOM 0 H ALA A 51 6.600 -7.456 -4.507 1.00 0.00 H new ATOM 0 HA ALA A 51 8.109 -6.065 -6.473 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.954 -6.392 -4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.471 -5.813 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.936 -7.526 -3.938 1.00 0.00 H new ATOM 721 N GLU A 52 9.098 -9.172 -5.968 1.00 0.00 N ATOM 722 CA GLU A 52 9.741 -10.314 -6.611 1.00 0.00 C ATOM 723 C GLU A 52 8.718 -11.217 -7.298 1.00 0.00 C ATOM 724 O GLU A 52 8.925 -12.425 -7.419 1.00 0.00 O ATOM 725 CB GLU A 52 10.545 -11.117 -5.586 1.00 0.00 C ATOM 726 CG GLU A 52 12.008 -10.713 -5.510 1.00 0.00 C ATOM 727 CD GLU A 52 12.906 -11.854 -5.070 1.00 0.00 C ATOM 728 OE1 GLU A 52 12.906 -12.902 -5.748 1.00 0.00 O ATOM 729 OE2 GLU A 52 13.608 -11.696 -4.050 1.00 0.00 O ATOM 0 H GLU A 52 8.902 -9.303 -4.976 1.00 0.00 H new ATOM 0 HA GLU A 52 10.417 -9.929 -7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 52 10.091 -10.993 -4.603 1.00 0.00 H new ATOM 0 HB3 GLU A 52 10.482 -12.176 -5.836 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.334 -10.355 -6.487 1.00 0.00 H new ATOM 0 HG3 GLU A 52 12.116 -9.881 -4.814 1.00 0.00 H new ATOM 736 N GLY A 53 7.619 -10.626 -7.750 1.00 0.00 N ATOM 737 CA GLY A 53 6.583 -11.386 -8.422 1.00 0.00 C ATOM 738 C GLY A 53 5.924 -10.596 -9.535 1.00 0.00 C ATOM 739 O GLY A 53 6.221 -10.801 -10.712 1.00 0.00 O ATOM 0 H GLY A 53 7.426 -9.628 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 53 7.013 -12.299 -8.833 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.828 -11.688 -7.696 1.00 0.00 H new ATOM 743 N THR A 54 5.029 -9.686 -9.162 1.00 0.00 N ATOM 744 CA THR A 54 4.328 -8.857 -10.137 1.00 0.00 C ATOM 745 C THR A 54 5.133 -7.601 -10.458 1.00 0.00 C ATOM 746 O THR A 54 6.311 -7.501 -10.113 1.00 0.00 O ATOM 747 CB THR A 54 2.944 -8.471 -9.608 1.00 0.00 C ATOM 748 OG1 THR A 54 2.536 -9.353 -8.577 1.00 0.00 O ATOM 749 CG2 THR A 54 1.872 -8.484 -10.675 1.00 0.00 C ATOM 0 H THR A 54 4.772 -9.504 -8.192 1.00 0.00 H new ATOM 0 HA THR A 54 4.209 -9.435 -11.053 1.00 0.00 H new ATOM 0 HB THR A 54 3.051 -7.452 -9.235 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.650 -9.088 -8.251 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.916 -8.201 -10.234 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.133 -7.775 -11.461 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.794 -9.485 -11.100 1.00 0.00 H new ATOM 757 N VAL A 55 4.491 -6.643 -11.119 1.00 0.00 N ATOM 758 CA VAL A 55 5.147 -5.393 -11.485 1.00 0.00 C ATOM 759 C VAL A 55 5.047 -4.370 -10.356 1.00 0.00 C ATOM 760 O VAL A 55 4.267 -4.540 -9.420 1.00 0.00 O ATOM 761 CB VAL A 55 4.537 -4.790 -12.763 1.00 0.00 C ATOM 762 CG1 VAL A 55 4.798 -5.693 -13.959 1.00 0.00 C ATOM 763 CG2 VAL A 55 3.046 -4.551 -12.581 1.00 0.00 C ATOM 0 H VAL A 55 3.516 -6.709 -11.412 1.00 0.00 H new ATOM 0 HA VAL A 55 6.195 -5.628 -11.669 1.00 0.00 H new ATOM 0 HB VAL A 55 5.015 -3.829 -12.953 1.00 0.00 H new ATOM 0 HG11 VAL A 55 4.359 -5.249 -14.853 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.873 -5.807 -14.101 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.350 -6.671 -13.782 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.632 -4.124 -13.495 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.550 -5.497 -12.365 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.887 -3.860 -11.753 1.00 0.00 H new ATOM 773 N LEU A 56 5.844 -3.309 -10.450 1.00 0.00 N ATOM 774 CA LEU A 56 5.841 -2.261 -9.435 1.00 0.00 C ATOM 775 C LEU A 56 6.640 -1.046 -9.900 1.00 0.00 C ATOM 776 O LEU A 56 7.857 -1.117 -10.063 1.00 0.00 O ATOM 777 CB LEU A 56 6.420 -2.796 -8.119 1.00 0.00 C ATOM 778 CG LEU A 56 7.938 -3.010 -8.108 1.00 0.00 C ATOM 779 CD1 LEU A 56 8.383 -3.642 -6.798 1.00 0.00 C ATOM 780 CD2 LEU A 56 8.363 -3.869 -9.289 1.00 0.00 C ATOM 0 H LEU A 56 6.498 -3.153 -11.217 1.00 0.00 H new ATOM 0 HA LEU A 56 4.809 -1.951 -9.272 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.162 -2.102 -7.319 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.935 -3.744 -7.887 1.00 0.00 H new ATOM 0 HG LEU A 56 8.422 -2.037 -8.198 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.463 -3.785 -6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 56 8.114 -2.988 -5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 56 7.891 -4.607 -6.674 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.443 -4.011 -9.266 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.868 -4.839 -9.230 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.082 -3.374 -10.219 1.00 0.00 H new ATOM 792 N TRP A 57 5.948 0.072 -10.109 1.00 0.00 N ATOM 793 CA TRP A 57 6.599 1.302 -10.550 1.00 0.00 C ATOM 794 C TRP A 57 5.689 2.509 -10.344 1.00 0.00 C ATOM 795 O TRP A 57 5.751 3.480 -11.098 1.00 0.00 O ATOM 796 CB TRP A 57 7.003 1.200 -12.023 1.00 0.00 C ATOM 797 CG TRP A 57 8.253 0.405 -12.249 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.448 -0.561 -13.192 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.482 0.502 -11.515 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.720 -1.072 -13.091 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.374 -0.435 -12.069 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.917 1.291 -10.444 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.669 -0.606 -11.589 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.203 1.120 -9.969 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.067 0.178 -10.540 1.00 0.00 C ATOM 0 H TRP A 57 4.939 0.151 -9.980 1.00 0.00 H new ATOM 0 HA TRP A 57 7.496 1.438 -9.945 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.187 0.745 -12.584 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.144 2.204 -12.423 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.710 -0.878 -13.914 1.00 0.00 H new ATOM 0 HE1 TRP A 57 10.113 -1.806 -13.681 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.259 2.021 -9.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 12.337 -1.332 -12.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.548 1.724 -9.143 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.066 0.068 -10.145 1.00 0.00 H new ATOM 816 N GLY A 58 4.849 2.445 -9.316 1.00 0.00 N ATOM 817 CA GLY A 58 3.944 3.543 -9.031 1.00 0.00 C ATOM 818 C GLY A 58 2.534 3.285 -9.529 1.00 0.00 C ATOM 819 O GLY A 58 2.311 3.135 -10.730 1.00 0.00 O ATOM 0 H GLY A 58 4.779 1.654 -8.676 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.919 3.717 -7.955 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.327 4.453 -9.493 1.00 0.00 H new ATOM 823 N ASP A 59 1.580 3.236 -8.603 1.00 0.00 N ATOM 824 CA ASP A 59 0.184 2.997 -8.955 1.00 0.00 C ATOM 825 C ASP A 59 -0.568 4.325 -9.131 1.00 0.00 C ATOM 826 O ASP A 59 -0.221 5.119 -10.005 1.00 0.00 O ATOM 827 CB ASP A 59 -0.477 2.111 -7.893 1.00 0.00 C ATOM 828 CG ASP A 59 -1.825 1.578 -8.339 1.00 0.00 C ATOM 829 OD1 ASP A 59 -2.098 1.596 -9.558 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.607 1.143 -7.469 1.00 0.00 O ATOM 0 H ASP A 59 1.748 3.359 -7.604 1.00 0.00 H new ATOM 0 HA ASP A 59 0.142 2.473 -9.910 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.182 1.275 -7.661 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.602 2.683 -6.974 1.00 0.00 H new ATOM 835 N SER A 60 -1.590 4.568 -8.311 1.00 0.00 N ATOM 836 CA SER A 60 -2.362 5.802 -8.403 1.00 0.00 C ATOM 837 C SER A 60 -1.802 6.864 -7.464 1.00 0.00 C ATOM 838 O SER A 60 -1.631 8.021 -7.850 1.00 0.00 O ATOM 839 CB SER A 60 -3.831 5.533 -8.071 1.00 0.00 C ATOM 840 OG SER A 60 -3.959 4.860 -6.830 1.00 0.00 O ATOM 0 H SER A 60 -1.900 3.928 -7.579 1.00 0.00 H new ATOM 0 HA SER A 60 -2.290 6.173 -9.425 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.377 6.476 -8.035 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.282 4.933 -8.862 1.00 0.00 H new ATOM 0 HG SER A 60 -4.857 4.474 -6.758 1.00 0.00 H new ATOM 846 N GLY A 61 -1.515 6.463 -6.230 1.00 0.00 N ATOM 847 CA GLY A 61 -0.972 7.392 -5.254 1.00 0.00 C ATOM 848 C GLY A 61 0.537 7.525 -5.346 1.00 0.00 C ATOM 849 O GLY A 61 1.156 8.158 -4.494 1.00 0.00 O ATOM 0 H GLY A 61 -1.648 5.512 -5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.428 8.371 -5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.243 7.059 -4.252 1.00 0.00 H new ATOM 853 N THR A 62 1.131 6.926 -6.377 1.00 0.00 N ATOM 854 CA THR A 62 2.577 6.980 -6.567 1.00 0.00 C ATOM 855 C THR A 62 3.061 8.416 -6.735 1.00 0.00 C ATOM 856 O THR A 62 2.314 9.367 -6.509 1.00 0.00 O ATOM 857 CB THR A 62 2.980 6.148 -7.786 1.00 0.00 C ATOM 858 OG1 THR A 62 4.390 6.090 -7.908 1.00 0.00 O ATOM 859 CG2 THR A 62 2.429 6.687 -9.089 1.00 0.00 C ATOM 0 H THR A 62 0.632 6.398 -7.093 1.00 0.00 H new ATOM 0 HA THR A 62 3.048 6.566 -5.675 1.00 0.00 H new ATOM 0 HB THR A 62 2.556 5.159 -7.613 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.787 5.910 -7.030 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.753 6.050 -9.912 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.340 6.699 -9.046 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.797 7.701 -9.248 1.00 0.00 H new ATOM 867 N GLY A 63 4.323 8.563 -7.133 1.00 0.00 N ATOM 868 CA GLY A 63 4.896 9.881 -7.326 1.00 0.00 C ATOM 869 C GLY A 63 5.948 10.214 -6.283 1.00 0.00 C ATOM 870 O GLY A 63 6.485 9.317 -5.633 1.00 0.00 O ATOM 0 H GLY A 63 4.959 7.789 -7.325 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.342 9.938 -8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.103 10.628 -7.289 1.00 0.00 H new ATOM 874 N PRO A 64 6.264 11.507 -6.099 1.00 0.00 N ATOM 875 CA PRO A 64 7.262 11.955 -5.122 1.00 0.00 C ATOM 876 C PRO A 64 6.689 12.068 -3.712 1.00 0.00 C ATOM 877 O PRO A 64 6.953 13.038 -3.001 1.00 0.00 O ATOM 878 CB PRO A 64 7.631 13.335 -5.649 1.00 0.00 C ATOM 879 CG PRO A 64 6.356 13.842 -6.224 1.00 0.00 C ATOM 880 CD PRO A 64 5.674 12.644 -6.832 1.00 0.00 C ATOM 0 HA PRO A 64 8.098 11.261 -5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 64 7.998 13.983 -4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.417 13.280 -6.402 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.733 14.297 -5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.544 14.608 -6.976 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.593 12.688 -6.702 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.864 12.574 -7.903 1.00 0.00 H new ATOM 888 N CYS A 65 5.897 11.078 -3.319 1.00 0.00 N ATOM 889 CA CYS A 65 5.277 11.071 -1.997 1.00 0.00 C ATOM 890 C CYS A 65 6.332 11.160 -0.896 1.00 0.00 C ATOM 891 O CYS A 65 6.548 12.225 -0.321 1.00 0.00 O ATOM 892 CB CYS A 65 4.421 9.813 -1.799 1.00 0.00 C ATOM 893 SG CYS A 65 3.509 9.275 -3.282 1.00 0.00 S ATOM 0 H CYS A 65 5.668 10.269 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 65 4.632 11.947 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.066 8.998 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 65 3.707 9.998 -0.997 1.00 0.00 H new ATOM 898 N ARG A 66 6.984 10.037 -0.607 1.00 0.00 N ATOM 899 CA ARG A 66 8.010 10.000 0.427 1.00 0.00 C ATOM 900 C ARG A 66 9.405 10.077 -0.184 1.00 0.00 C ATOM 901 O ARG A 66 9.586 9.837 -1.377 1.00 0.00 O ATOM 902 CB ARG A 66 7.872 8.726 1.263 1.00 0.00 C ATOM 903 CG ARG A 66 6.648 8.715 2.162 1.00 0.00 C ATOM 904 CD ARG A 66 6.802 7.710 3.291 1.00 0.00 C ATOM 905 NE ARG A 66 7.405 8.311 4.479 1.00 0.00 N ATOM 906 CZ ARG A 66 7.935 7.609 5.477 1.00 0.00 C ATOM 907 NH1 ARG A 66 7.941 6.283 5.434 1.00 0.00 N ATOM 908 NH2 ARG A 66 8.462 8.235 6.521 1.00 0.00 N ATOM 0 H ARG A 66 6.820 9.145 -1.073 1.00 0.00 H new ATOM 0 HA ARG A 66 7.872 10.867 1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.828 7.866 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.764 8.607 1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.490 9.710 2.577 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.764 8.471 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.825 7.300 3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.418 6.877 2.953 1.00 0.00 H new ATOM 0 HE ARG A 66 7.420 9.329 4.547 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.538 5.797 4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.349 5.750 6.202 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.461 9.254 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.868 7.697 7.286 1.00 0.00 H new ATOM 922 N SER A 67 10.391 10.414 0.643 1.00 0.00 N ATOM 923 CA SER A 67 11.771 10.523 0.184 1.00 0.00 C ATOM 924 C SER A 67 12.724 9.835 1.155 1.00 0.00 C ATOM 925 O SER A 67 12.729 10.213 2.346 1.00 0.00 O ATOM 926 CB SER A 67 12.161 11.994 0.023 1.00 0.00 C ATOM 927 OG SER A 67 12.039 12.690 1.251 1.00 0.00 O ATOM 928 OXT SER A 67 13.459 8.925 0.717 1.00 0.00 O ATOM 0 H SER A 67 10.259 10.616 1.634 1.00 0.00 H new ATOM 0 HA SER A 67 11.847 10.026 -0.783 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.187 12.064 -0.338 1.00 0.00 H new ATOM 0 HB3 SER A 67 11.526 12.462 -0.729 1.00 0.00 H new ATOM 0 HG SER A 67 12.245 12.083 1.993 1.00 0.00 H new