USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 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 26 ASN : amide:sc= -10.2! C(o=-9.7!,f=-18!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -168:sc= 0.441 (180deg=-0.0214) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= -3.77! (180deg=-5.67!) USER MOD Single : A 4 TYR OH : rot -75:sc= 0.577 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -1.2 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0546 F(o=-0.94,f=-0.055) USER MOD Single : A 24 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.4) USER MOD Single : A 27 THR OG1 : rot 163:sc= -0.148 USER MOD Single : A 32 LYS NZ :NH3+ 155:sc= -0.0531 (180deg=-0.341) USER MOD Single : A 33 ASN :FLIP amide:sc= -1.11 F(o=-4.7!,f=-1.1) USER MOD Single : A 34 GLN : amide:sc= -8.71! C(o=-8.7!,f=-9.9!) USER MOD Single : A 37 SER OG : rot 100:sc= 1.71 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -173:sc= 0.0585 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 30:sc= 0.706 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.198 9.330 8.755 1.00 0.00 N ATOM 2 CA LYS A 1 0.892 8.787 8.278 1.00 0.00 C ATOM 3 C LYS A 1 1.119 7.437 7.593 1.00 0.00 C ATOM 4 O LYS A 1 1.646 7.365 6.501 1.00 0.00 O ATOM 5 CB LYS A 1 0.267 9.765 7.282 1.00 0.00 C ATOM 6 CG LYS A 1 -1.194 10.022 7.661 1.00 0.00 C ATOM 7 CD LYS A 1 -1.986 8.717 7.561 1.00 0.00 C ATOM 8 CE LYS A 1 -2.076 8.276 6.098 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.727 9.348 5.292 1.00 0.00 N ATOM 0 H1 LYS A 1 2.043 10.247 9.220 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.624 8.665 9.432 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.838 9.456 7.945 1.00 0.00 H new ATOM 0 HA LYS A 1 0.222 8.655 9.127 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.823 10.703 7.280 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.325 9.358 6.272 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.253 10.419 8.675 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.625 10.773 6.999 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.503 7.941 8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.986 8.856 7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.079 8.068 5.708 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.648 7.351 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.063 8.950 4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.533 9.738 5.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.039 10.104 5.101 1.00 0.00 H new ATOM 25 N GLU A 2 0.727 6.369 8.227 1.00 0.00 N ATOM 26 CA GLU A 2 0.923 5.022 7.614 1.00 0.00 C ATOM 27 C GLU A 2 -0.394 4.542 7.006 1.00 0.00 C ATOM 28 O GLU A 2 -1.423 5.173 7.147 1.00 0.00 O ATOM 29 CB GLU A 2 1.369 4.021 8.689 1.00 0.00 C ATOM 30 CG GLU A 2 2.027 4.760 9.861 1.00 0.00 C ATOM 31 CD GLU A 2 2.973 3.807 10.599 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.353 2.809 10.009 1.00 0.00 O ATOM 33 OE2 GLU A 2 3.298 4.093 11.740 1.00 0.00 O ATOM 0 H GLU A 2 0.279 6.368 9.143 1.00 0.00 H new ATOM 0 HA GLU A 2 1.687 5.091 6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.510 3.452 9.045 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.071 3.305 8.261 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.579 5.626 9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.264 5.133 10.544 1.00 0.00 H new ATOM 40 N GLY A 3 -0.374 3.419 6.337 1.00 0.00 N ATOM 41 CA GLY A 3 -1.629 2.891 5.728 1.00 0.00 C ATOM 42 C GLY A 3 -1.285 1.926 4.590 1.00 0.00 C ATOM 43 O GLY A 3 -0.330 2.125 3.865 1.00 0.00 O ATOM 0 H GLY A 3 0.456 2.846 6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.224 2.379 6.484 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.235 3.714 5.349 1.00 0.00 H new ATOM 47 N TYR A 4 -2.058 0.884 4.421 1.00 0.00 N ATOM 48 CA TYR A 4 -1.774 -0.086 3.323 1.00 0.00 C ATOM 49 C TYR A 4 -2.318 0.472 2.005 1.00 0.00 C ATOM 50 O TYR A 4 -3.344 1.121 1.976 1.00 0.00 O ATOM 51 CB TYR A 4 -2.457 -1.426 3.621 1.00 0.00 C ATOM 52 CG TYR A 4 -2.081 -1.904 5.004 1.00 0.00 C ATOM 53 CD1 TYR A 4 -0.865 -2.568 5.210 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.951 -1.688 6.080 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.520 -3.017 6.490 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.606 -2.136 7.362 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.389 -2.800 7.567 1.00 0.00 C ATOM 58 OH TYR A 4 -1.045 -3.243 8.830 1.00 0.00 O ATOM 0 H TYR A 4 -2.872 0.664 4.995 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.697 -0.239 3.248 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.539 -1.316 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.161 -2.167 2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.193 -2.734 4.381 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.888 -1.176 5.922 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.417 -3.531 6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.277 -1.970 8.191 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.153 -4.216 8.876 1.00 0.00 H new ATOM 68 N LEU A 5 -1.647 0.223 0.913 1.00 0.00 N ATOM 69 CA LEU A 5 -2.144 0.742 -0.395 1.00 0.00 C ATOM 70 C LEU A 5 -3.458 0.030 -0.748 1.00 0.00 C ATOM 71 O LEU A 5 -3.928 -0.818 -0.014 1.00 0.00 O ATOM 72 CB LEU A 5 -1.098 0.475 -1.483 1.00 0.00 C ATOM 73 CG LEU A 5 0.116 1.385 -1.260 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.199 1.056 -2.290 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.303 2.850 -1.416 1.00 0.00 C ATOM 0 H LEU A 5 -0.781 -0.314 0.869 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.318 1.816 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.791 -0.571 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.527 0.658 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 5 0.506 1.223 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.061 1.703 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.502 0.015 -2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.806 1.215 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.561 3.495 -1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.696 3.011 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.073 3.088 -0.682 1.00 0.00 H new ATOM 87 N VAL A 6 -4.065 0.364 -1.863 1.00 0.00 N ATOM 88 CA VAL A 6 -5.350 -0.308 -2.232 1.00 0.00 C ATOM 89 C VAL A 6 -5.265 -0.858 -3.658 1.00 0.00 C ATOM 90 O VAL A 6 -4.248 -0.760 -4.315 1.00 0.00 O ATOM 91 CB VAL A 6 -6.508 0.698 -2.136 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.332 1.557 -0.885 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.518 1.603 -3.375 1.00 0.00 C ATOM 0 H VAL A 6 -3.731 1.064 -2.525 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.528 -1.133 -1.542 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.451 0.154 -2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.153 2.271 -0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.331 0.918 -0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.386 2.096 -0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.341 2.313 -3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.575 2.146 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.645 0.994 -4.270 1.00 0.00 H new ATOM 103 N LYS A 7 -6.335 -1.431 -4.140 1.00 0.00 N ATOM 104 CA LYS A 7 -6.329 -1.981 -5.523 1.00 0.00 C ATOM 105 C LYS A 7 -7.610 -1.553 -6.242 1.00 0.00 C ATOM 106 O LYS A 7 -8.699 -1.684 -5.719 1.00 0.00 O ATOM 107 CB LYS A 7 -6.257 -3.509 -5.469 1.00 0.00 C ATOM 108 CG LYS A 7 -4.792 -3.948 -5.451 1.00 0.00 C ATOM 109 CD LYS A 7 -4.617 -5.197 -6.317 1.00 0.00 C ATOM 110 CE LYS A 7 -5.025 -6.435 -5.516 1.00 0.00 C ATOM 111 NZ LYS A 7 -4.023 -7.518 -5.727 1.00 0.00 N ATOM 0 H LYS A 7 -7.214 -1.541 -3.634 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.462 -1.600 -6.063 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.769 -3.877 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.766 -3.939 -6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.157 -3.144 -5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.477 -4.156 -4.428 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.226 -5.116 -7.217 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.580 -5.286 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.092 -6.189 -4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.013 -6.774 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.301 -8.359 -5.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.980 -7.759 -6.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.088 -7.193 -5.408 1.00 0.00 H new ATOM 125 N LYS A 8 -7.487 -1.038 -7.432 1.00 0.00 N ATOM 126 CA LYS A 8 -8.697 -0.594 -8.181 1.00 0.00 C ATOM 127 C LYS A 8 -9.523 -1.813 -8.597 1.00 0.00 C ATOM 128 O LYS A 8 -10.644 -1.688 -9.050 1.00 0.00 O ATOM 129 CB LYS A 8 -8.266 0.180 -9.430 1.00 0.00 C ATOM 130 CG LYS A 8 -8.305 1.682 -9.142 1.00 0.00 C ATOM 131 CD LYS A 8 -7.123 2.368 -9.830 1.00 0.00 C ATOM 132 CE LYS A 8 -7.643 3.464 -10.762 1.00 0.00 C ATOM 133 NZ LYS A 8 -6.541 4.412 -11.083 1.00 0.00 N ATOM 0 H LYS A 8 -6.601 -0.905 -7.920 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.301 0.050 -7.542 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.260 -0.118 -9.726 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.927 -0.058 -10.264 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.243 2.107 -9.499 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.265 1.857 -8.067 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.453 2.797 -9.085 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.544 1.638 -10.396 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.033 3.021 -11.678 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.468 3.997 -10.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.897 5.156 -11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.188 4.844 -10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.767 3.899 -11.552 1.00 0.00 H new ATOM 147 N SER A 9 -8.981 -2.991 -8.448 1.00 0.00 N ATOM 148 CA SER A 9 -9.739 -4.215 -8.839 1.00 0.00 C ATOM 149 C SER A 9 -10.934 -4.405 -7.906 1.00 0.00 C ATOM 150 O SER A 9 -12.066 -4.469 -8.339 1.00 0.00 O ATOM 151 CB SER A 9 -8.822 -5.435 -8.744 1.00 0.00 C ATOM 152 OG SER A 9 -7.763 -5.160 -7.835 1.00 0.00 O ATOM 0 H SER A 9 -8.047 -3.159 -8.073 1.00 0.00 H new ATOM 0 HA SER A 9 -10.096 -4.104 -9.863 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.388 -6.304 -8.408 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.418 -5.678 -9.727 1.00 0.00 H new ATOM 0 HG SER A 9 -7.175 -5.942 -7.772 1.00 0.00 H new ATOM 158 N ASP A 10 -10.693 -4.503 -6.631 1.00 0.00 N ATOM 159 CA ASP A 10 -11.819 -4.698 -5.678 1.00 0.00 C ATOM 160 C ASP A 10 -11.972 -3.457 -4.799 1.00 0.00 C ATOM 161 O ASP A 10 -13.069 -3.033 -4.496 1.00 0.00 O ATOM 162 CB ASP A 10 -11.529 -5.916 -4.803 1.00 0.00 C ATOM 163 CG ASP A 10 -10.028 -5.987 -4.518 1.00 0.00 C ATOM 164 OD1 ASP A 10 -9.539 -5.127 -3.802 1.00 0.00 O ATOM 165 OD2 ASP A 10 -9.391 -6.896 -5.023 1.00 0.00 O ATOM 0 H ASP A 10 -9.766 -4.457 -6.207 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.744 -4.857 -6.232 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.086 -5.848 -3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.859 -6.826 -5.305 1.00 0.00 H new ATOM 170 N GLY A 11 -10.882 -2.873 -4.385 1.00 0.00 N ATOM 171 CA GLY A 11 -10.970 -1.659 -3.523 1.00 0.00 C ATOM 172 C GLY A 11 -10.604 -2.027 -2.085 1.00 0.00 C ATOM 173 O GLY A 11 -11.140 -1.486 -1.139 1.00 0.00 O ATOM 0 H GLY A 11 -9.935 -3.182 -4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.297 -0.887 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.978 -1.247 -3.559 1.00 0.00 H new ATOM 177 N CYS A 12 -9.691 -2.942 -1.915 1.00 0.00 N ATOM 178 CA CYS A 12 -9.283 -3.347 -0.541 1.00 0.00 C ATOM 179 C CYS A 12 -7.784 -3.099 -0.374 1.00 0.00 C ATOM 180 O CYS A 12 -7.224 -2.206 -0.978 1.00 0.00 O ATOM 181 CB CYS A 12 -9.577 -4.835 -0.337 1.00 0.00 C ATOM 182 SG CYS A 12 -11.301 -5.182 -0.772 1.00 0.00 S ATOM 0 H CYS A 12 -9.208 -3.428 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.839 -2.765 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.908 -5.436 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.390 -5.114 0.700 1.00 0.00 H new ATOM 187 N LYS A 13 -7.125 -3.886 0.431 1.00 0.00 N ATOM 188 CA LYS A 13 -5.659 -3.694 0.620 1.00 0.00 C ATOM 189 C LYS A 13 -4.916 -4.376 -0.527 1.00 0.00 C ATOM 190 O LYS A 13 -5.489 -5.139 -1.280 1.00 0.00 O ATOM 191 CB LYS A 13 -5.227 -4.322 1.947 1.00 0.00 C ATOM 192 CG LYS A 13 -5.712 -5.773 2.008 1.00 0.00 C ATOM 193 CD LYS A 13 -6.731 -5.922 3.140 1.00 0.00 C ATOM 194 CE LYS A 13 -6.195 -6.894 4.192 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.945 -8.180 4.107 1.00 0.00 N ATOM 0 H LYS A 13 -7.536 -4.652 0.965 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.427 -2.629 0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.142 -4.286 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.639 -3.754 2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.164 -6.057 1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.868 -6.443 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.928 -4.951 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.679 -6.287 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.131 -7.070 4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.301 -6.464 5.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.581 -8.842 4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.955 -8.005 4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.822 -8.592 3.160 1.00 0.00 H new ATOM 209 N TYR A 14 -3.647 -4.124 -0.666 1.00 0.00 N ATOM 210 CA TYR A 14 -2.890 -4.760 -1.736 1.00 0.00 C ATOM 211 C TYR A 14 -2.451 -6.139 -1.256 1.00 0.00 C ATOM 212 O TYR A 14 -2.355 -6.385 -0.072 1.00 0.00 O ATOM 213 CB TYR A 14 -1.692 -3.885 -2.035 1.00 0.00 C ATOM 214 CG TYR A 14 -1.678 -3.532 -3.504 1.00 0.00 C ATOM 215 CD1 TYR A 14 -1.582 -4.540 -4.469 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.773 -2.191 -3.900 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.584 -4.207 -5.830 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.772 -1.860 -5.259 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.677 -2.868 -6.223 1.00 0.00 C ATOM 220 OH TYR A 14 -1.679 -2.543 -7.564 1.00 0.00 O ATOM 0 H TYR A 14 -3.110 -3.495 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.485 -4.877 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.732 -2.977 -1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.773 -4.405 -1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.506 -5.574 -4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.847 -1.412 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.514 -4.985 -6.576 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.845 -0.826 -5.563 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.751 -1.571 -7.665 1.00 0.00 H new ATOM 230 N ASP A 15 -2.228 -7.051 -2.149 1.00 0.00 N ATOM 231 CA ASP A 15 -1.848 -8.415 -1.719 1.00 0.00 C ATOM 232 C ASP A 15 -0.326 -8.621 -1.799 1.00 0.00 C ATOM 233 O ASP A 15 0.368 -8.004 -2.582 1.00 0.00 O ATOM 234 CB ASP A 15 -2.604 -9.421 -2.614 1.00 0.00 C ATOM 235 CG ASP A 15 -1.655 -10.472 -3.218 1.00 0.00 C ATOM 236 OD1 ASP A 15 -0.827 -10.092 -4.032 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.776 -11.630 -2.858 1.00 0.00 O ATOM 0 H ASP A 15 -2.292 -6.912 -3.157 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.123 -8.569 -0.676 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.375 -9.921 -2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.111 -8.885 -3.416 1.00 0.00 H new ATOM 242 N CYS A 16 0.176 -9.502 -0.974 1.00 0.00 N ATOM 243 CA CYS A 16 1.633 -9.800 -0.949 1.00 0.00 C ATOM 244 C CYS A 16 1.853 -11.129 -0.220 1.00 0.00 C ATOM 245 O CYS A 16 1.695 -11.221 0.982 1.00 0.00 O ATOM 246 CB CYS A 16 2.355 -8.680 -0.213 1.00 0.00 C ATOM 247 SG CYS A 16 1.679 -8.513 1.462 1.00 0.00 S ATOM 0 H CYS A 16 -0.377 -10.037 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 16 2.023 -9.874 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.423 -8.893 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.241 -7.742 -0.757 1.00 0.00 H new ATOM 252 N PHE A 17 2.200 -12.164 -0.937 1.00 0.00 N ATOM 253 CA PHE A 17 2.407 -13.490 -0.286 1.00 0.00 C ATOM 254 C PHE A 17 3.721 -13.500 0.504 1.00 0.00 C ATOM 255 O PHE A 17 3.723 -13.466 1.719 1.00 0.00 O ATOM 256 CB PHE A 17 2.446 -14.574 -1.363 1.00 0.00 C ATOM 257 CG PHE A 17 2.183 -15.922 -0.735 1.00 0.00 C ATOM 258 CD1 PHE A 17 0.963 -16.173 -0.097 1.00 0.00 C ATOM 259 CD2 PHE A 17 3.159 -16.924 -0.797 1.00 0.00 C ATOM 260 CE1 PHE A 17 0.719 -17.425 0.481 1.00 0.00 C ATOM 261 CE2 PHE A 17 2.915 -18.175 -0.218 1.00 0.00 C ATOM 262 CZ PHE A 17 1.695 -18.426 0.419 1.00 0.00 C ATOM 0 H PHE A 17 2.349 -12.149 -1.946 1.00 0.00 H new ATOM 0 HA PHE A 17 1.586 -13.681 0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.699 -14.367 -2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.418 -14.575 -1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.209 -15.401 -0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.100 -16.732 -1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.222 -17.618 0.974 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.669 -18.947 -0.263 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.506 -19.392 0.863 1.00 0.00 H new ATOM 272 N TRP A 18 4.841 -13.551 -0.169 1.00 0.00 N ATOM 273 CA TRP A 18 6.136 -13.570 0.557 1.00 0.00 C ATOM 274 C TRP A 18 6.144 -12.446 1.598 1.00 0.00 C ATOM 275 O TRP A 18 6.063 -11.281 1.263 1.00 0.00 O ATOM 276 CB TRP A 18 7.279 -13.359 -0.441 1.00 0.00 C ATOM 277 CG TRP A 18 8.580 -13.717 0.198 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.698 -12.972 0.124 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.922 -14.891 0.994 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.707 -13.600 0.834 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.277 -14.789 1.388 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.195 -16.022 1.413 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.890 -15.767 2.167 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.812 -17.013 2.199 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.158 -16.882 2.574 1.00 0.00 C ATOM 0 H TRP A 18 4.911 -13.580 -1.186 1.00 0.00 H new ATOM 0 HA TRP A 18 6.267 -14.530 1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.118 -13.972 -1.328 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.299 -12.320 -0.771 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.793 -12.035 -0.404 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.652 -13.230 0.935 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.158 -16.129 1.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.926 -15.663 2.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.247 -17.878 2.515 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.627 -17.645 3.178 1.00 0.00 H new ATOM 296 N LEU A 19 6.243 -12.784 2.857 1.00 0.00 N ATOM 297 CA LEU A 19 6.257 -11.727 3.908 1.00 0.00 C ATOM 298 C LEU A 19 7.570 -10.951 3.805 1.00 0.00 C ATOM 299 O LEU A 19 8.566 -11.465 3.340 1.00 0.00 O ATOM 300 CB LEU A 19 6.142 -12.374 5.293 1.00 0.00 C ATOM 301 CG LEU A 19 4.673 -12.661 5.602 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.574 -13.642 6.774 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.966 -11.354 5.973 1.00 0.00 C ATOM 0 H LEU A 19 6.314 -13.742 3.201 1.00 0.00 H new ATOM 0 HA LEU A 19 5.415 -11.049 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.718 -13.299 5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.561 -11.712 6.051 1.00 0.00 H new ATOM 0 HG LEU A 19 4.198 -13.098 4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.525 -13.844 6.992 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.077 -14.573 6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.050 -13.208 7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.918 -11.557 6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.444 -10.918 6.850 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.032 -10.655 5.139 1.00 0.00 H new ATOM 315 N GLY A 20 7.582 -9.712 4.214 1.00 0.00 N ATOM 316 CA GLY A 20 8.839 -8.916 4.111 1.00 0.00 C ATOM 317 C GLY A 20 9.087 -8.596 2.637 1.00 0.00 C ATOM 318 O GLY A 20 10.194 -8.685 2.144 1.00 0.00 O ATOM 0 H GLY A 20 6.783 -9.219 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.754 -7.996 4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.678 -9.476 4.524 1.00 0.00 H new ATOM 322 N LYS A 21 8.048 -8.242 1.926 1.00 0.00 N ATOM 323 CA LYS A 21 8.195 -7.933 0.475 1.00 0.00 C ATOM 324 C LYS A 21 9.473 -7.132 0.229 1.00 0.00 C ATOM 325 O LYS A 21 10.009 -6.505 1.120 1.00 0.00 O ATOM 326 CB LYS A 21 6.988 -7.123 -0.001 1.00 0.00 C ATOM 327 CG LYS A 21 6.857 -7.240 -1.522 1.00 0.00 C ATOM 328 CD LYS A 21 6.427 -8.661 -1.897 1.00 0.00 C ATOM 329 CE LYS A 21 6.382 -8.794 -3.422 1.00 0.00 C ATOM 330 NZ LYS A 21 6.895 -10.137 -3.821 1.00 0.00 N ATOM 0 H LYS A 21 7.100 -8.154 2.291 1.00 0.00 H new ATOM 0 HA LYS A 21 8.252 -8.870 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.081 -7.487 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.104 -6.077 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.126 -6.520 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.808 -7.000 -1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.125 -9.386 -1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.447 -8.880 -1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.360 -8.663 -3.779 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.984 -8.011 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.864 -10.227 -4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.876 -10.245 -3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.303 -10.876 -3.392 1.00 0.00 H new ATOM 344 N ASN A 22 9.962 -7.153 -0.981 1.00 0.00 N ATOM 345 CA ASN A 22 11.205 -6.398 -1.302 1.00 0.00 C ATOM 346 C ASN A 22 10.883 -5.269 -2.291 1.00 0.00 C ATOM 347 O ASN A 22 9.748 -4.857 -2.430 1.00 0.00 O ATOM 348 CB ASN A 22 12.233 -7.362 -1.915 1.00 0.00 C ATOM 349 CG ASN A 22 12.738 -8.324 -0.838 1.00 0.00 C ATOM 350 OD1 ASN A 22 11.904 -9.154 -0.278 1.00 0.00 O flip ATOM 351 ND2 ASN A 22 13.906 -8.318 -0.501 1.00 0.00 N flip ATOM 0 H ASN A 22 9.552 -7.663 -1.764 1.00 0.00 H new ATOM 0 HA ASN A 22 11.617 -5.960 -0.393 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.780 -7.921 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.067 -6.801 -2.336 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.560 -7.669 -0.939 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.232 -8.962 0.219 1.00 0.00 H new ATOM 358 N GLU A 23 11.891 -4.765 -2.954 1.00 0.00 N ATOM 359 CA GLU A 23 11.718 -3.643 -3.942 1.00 0.00 C ATOM 360 C GLU A 23 10.320 -3.654 -4.593 1.00 0.00 C ATOM 361 O GLU A 23 9.771 -2.617 -4.903 1.00 0.00 O ATOM 362 CB GLU A 23 12.779 -3.789 -5.038 1.00 0.00 C ATOM 363 CG GLU A 23 12.793 -2.532 -5.911 1.00 0.00 C ATOM 364 CD GLU A 23 12.919 -2.933 -7.383 1.00 0.00 C ATOM 365 OE1 GLU A 23 13.849 -3.655 -7.703 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.083 -2.510 -8.165 1.00 0.00 O ATOM 0 H GLU A 23 12.853 -5.088 -2.853 1.00 0.00 H new ATOM 0 HA GLU A 23 11.828 -2.700 -3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.760 -3.943 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.566 -4.666 -5.649 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.879 -1.959 -5.756 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.625 -1.888 -5.626 1.00 0.00 H new ATOM 373 N HIS A 24 9.752 -4.805 -4.825 1.00 0.00 N ATOM 374 CA HIS A 24 8.405 -4.851 -5.481 1.00 0.00 C ATOM 375 C HIS A 24 7.450 -3.816 -4.855 1.00 0.00 C ATOM 376 O HIS A 24 7.213 -2.767 -5.421 1.00 0.00 O ATOM 377 CB HIS A 24 7.809 -6.257 -5.348 1.00 0.00 C ATOM 378 CG HIS A 24 7.112 -6.616 -6.634 1.00 0.00 C ATOM 379 ND1 HIS A 24 6.624 -5.650 -7.501 1.00 0.00 N ATOM 380 CD2 HIS A 24 6.820 -7.824 -7.216 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.067 -6.287 -8.548 1.00 0.00 C ATOM 382 NE2 HIS A 24 6.161 -7.615 -8.424 1.00 0.00 N ATOM 0 H HIS A 24 10.155 -5.713 -4.592 1.00 0.00 H new ATOM 0 HA HIS A 24 8.530 -4.607 -6.536 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.595 -6.980 -5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.106 -6.291 -4.516 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.064 -8.790 -6.800 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.602 -5.787 -9.385 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.822 -8.323 -9.075 1.00 0.00 H new ATOM 390 N CYS A 25 6.884 -4.100 -3.706 1.00 0.00 N ATOM 391 CA CYS A 25 5.934 -3.121 -3.082 1.00 0.00 C ATOM 392 C CYS A 25 6.693 -1.868 -2.629 1.00 0.00 C ATOM 393 O CYS A 25 6.110 -0.823 -2.405 1.00 0.00 O ATOM 394 CB CYS A 25 5.246 -3.768 -1.873 1.00 0.00 C ATOM 395 SG CYS A 25 3.525 -3.207 -1.781 1.00 0.00 S ATOM 0 H CYS A 25 7.036 -4.959 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 25 5.183 -2.837 -3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.281 -4.854 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.775 -3.504 -0.957 1.00 0.00 H new ATOM 400 N ASN A 26 7.988 -1.962 -2.495 1.00 0.00 N ATOM 401 CA ASN A 26 8.780 -0.775 -2.058 1.00 0.00 C ATOM 402 C ASN A 26 8.794 0.263 -3.186 1.00 0.00 C ATOM 403 O ASN A 26 9.022 1.435 -2.962 1.00 0.00 O ATOM 404 CB ASN A 26 10.212 -1.219 -1.728 1.00 0.00 C ATOM 405 CG ASN A 26 11.162 -0.018 -1.775 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.625 0.446 -0.751 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.474 0.505 -2.930 1.00 0.00 N ATOM 0 H ASN A 26 8.532 -2.807 -2.669 1.00 0.00 H new ATOM 0 HA ASN A 26 8.331 -0.330 -1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.240 -1.676 -0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.538 -1.978 -2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.107 1.304 -2.974 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.085 0.115 -3.788 1.00 0.00 H new ATOM 414 N THR A 27 8.549 -0.162 -4.396 1.00 0.00 N ATOM 415 CA THR A 27 8.544 0.793 -5.539 1.00 0.00 C ATOM 416 C THR A 27 7.141 1.376 -5.699 1.00 0.00 C ATOM 417 O THR A 27 6.971 2.508 -6.105 1.00 0.00 O ATOM 418 CB THR A 27 8.939 0.056 -6.820 1.00 0.00 C ATOM 419 OG1 THR A 27 10.283 -0.391 -6.713 1.00 0.00 O ATOM 420 CG2 THR A 27 8.810 1.002 -8.014 1.00 0.00 C ATOM 0 H THR A 27 8.352 -1.132 -4.642 1.00 0.00 H new ATOM 0 HA THR A 27 9.256 1.596 -5.350 1.00 0.00 H new ATOM 0 HB THR A 27 8.281 -0.801 -6.964 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.453 -1.082 -7.387 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.092 0.477 -8.927 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.779 1.345 -8.096 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.468 1.860 -7.872 1.00 0.00 H new ATOM 428 N GLU A 28 6.136 0.609 -5.382 1.00 0.00 N ATOM 429 CA GLU A 28 4.743 1.114 -5.513 1.00 0.00 C ATOM 430 C GLU A 28 4.407 2.007 -4.315 1.00 0.00 C ATOM 431 O GLU A 28 3.334 2.571 -4.231 1.00 0.00 O ATOM 432 CB GLU A 28 3.780 -0.075 -5.560 1.00 0.00 C ATOM 433 CG GLU A 28 3.706 -0.610 -6.992 1.00 0.00 C ATOM 434 CD GLU A 28 5.123 -0.771 -7.551 1.00 0.00 C ATOM 435 OE1 GLU A 28 5.932 -1.401 -6.887 1.00 0.00 O ATOM 436 OE2 GLU A 28 5.376 -0.259 -8.628 1.00 0.00 O ATOM 0 H GLU A 28 6.220 -0.347 -5.037 1.00 0.00 H new ATOM 0 HA GLU A 28 4.647 1.696 -6.430 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.119 -0.859 -4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.790 0.231 -5.222 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.187 -1.568 -7.007 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.132 0.074 -7.618 1.00 0.00 H new ATOM 443 N CYS A 29 5.323 2.142 -3.389 1.00 0.00 N ATOM 444 CA CYS A 29 5.065 3.004 -2.200 1.00 0.00 C ATOM 445 C CYS A 29 6.040 4.182 -2.207 1.00 0.00 C ATOM 446 O CYS A 29 5.701 5.286 -1.832 1.00 0.00 O ATOM 447 CB CYS A 29 5.270 2.188 -0.922 1.00 0.00 C ATOM 448 SG CYS A 29 3.766 2.244 0.080 1.00 0.00 S ATOM 0 H CYS A 29 6.238 1.692 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 29 4.040 3.374 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.514 1.156 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.112 2.586 -0.355 1.00 0.00 H new ATOM 453 N LYS A 30 7.254 3.953 -2.630 1.00 0.00 N ATOM 454 CA LYS A 30 8.255 5.055 -2.658 1.00 0.00 C ATOM 455 C LYS A 30 7.938 6.010 -3.813 1.00 0.00 C ATOM 456 O LYS A 30 8.411 7.130 -3.853 1.00 0.00 O ATOM 457 CB LYS A 30 9.654 4.463 -2.848 1.00 0.00 C ATOM 458 CG LYS A 30 10.376 4.427 -1.501 1.00 0.00 C ATOM 459 CD LYS A 30 10.722 2.982 -1.143 1.00 0.00 C ATOM 460 CE LYS A 30 12.014 2.958 -0.328 1.00 0.00 C ATOM 461 NZ LYS A 30 11.735 2.443 1.042 1.00 0.00 N ATOM 0 H LYS A 30 7.595 3.049 -2.957 1.00 0.00 H new ATOM 0 HA LYS A 30 8.217 5.606 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.582 3.457 -3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.221 5.062 -3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.284 5.028 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.745 4.863 -0.727 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.910 2.533 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.840 2.389 -2.050 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.754 2.327 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.438 3.961 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.559 2.616 1.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.905 2.932 1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.546 1.421 0.997 1.00 0.00 H new ATOM 475 N ALA A 31 7.142 5.580 -4.752 1.00 0.00 N ATOM 476 CA ALA A 31 6.795 6.468 -5.899 1.00 0.00 C ATOM 477 C ALA A 31 6.336 7.825 -5.368 1.00 0.00 C ATOM 478 O ALA A 31 6.173 8.014 -4.179 1.00 0.00 O ATOM 479 CB ALA A 31 5.664 5.835 -6.709 1.00 0.00 C ATOM 0 H ALA A 31 6.717 4.653 -4.776 1.00 0.00 H new ATOM 0 HA ALA A 31 7.671 6.599 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.410 6.483 -7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.986 4.864 -7.086 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.789 5.705 -6.072 1.00 0.00 H new ATOM 485 N LYS A 32 6.122 8.774 -6.238 1.00 0.00 N ATOM 486 CA LYS A 32 5.669 10.113 -5.772 1.00 0.00 C ATOM 487 C LYS A 32 4.219 10.020 -5.294 1.00 0.00 C ATOM 488 O LYS A 32 3.678 10.953 -4.735 1.00 0.00 O ATOM 489 CB LYS A 32 5.770 11.118 -6.922 1.00 0.00 C ATOM 490 CG LYS A 32 4.904 10.645 -8.094 1.00 0.00 C ATOM 491 CD LYS A 32 5.378 11.318 -9.385 1.00 0.00 C ATOM 492 CE LYS A 32 4.223 11.373 -10.391 1.00 0.00 C ATOM 493 NZ LYS A 32 3.229 12.395 -9.954 1.00 0.00 N ATOM 0 H LYS A 32 6.241 8.680 -7.247 1.00 0.00 H new ATOM 0 HA LYS A 32 6.301 10.446 -4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.442 12.102 -6.588 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.808 11.219 -7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.967 9.561 -8.192 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.858 10.888 -7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.736 12.325 -9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.216 10.765 -9.809 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.602 11.620 -11.383 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.746 10.396 -10.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.700 12.740 -10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.569 11.968 -9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.724 13.191 -9.503 1.00 0.00 H new ATOM 507 N ASN A 33 3.588 8.897 -5.506 1.00 0.00 N ATOM 508 CA ASN A 33 2.175 8.740 -5.057 1.00 0.00 C ATOM 509 C ASN A 33 2.140 8.667 -3.528 1.00 0.00 C ATOM 510 O ASN A 33 1.091 8.721 -2.915 1.00 0.00 O ATOM 511 CB ASN A 33 1.582 7.453 -5.658 1.00 0.00 C ATOM 512 CG ASN A 33 2.044 6.230 -4.853 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.243 6.215 -4.338 1.00 0.00 O flip ATOM 514 ND2 ASN A 33 1.304 5.282 -4.692 1.00 0.00 N flip ATOM 0 H ASN A 33 3.989 8.082 -5.970 1.00 0.00 H new ATOM 0 HA ASN A 33 1.584 9.592 -5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.493 7.509 -5.655 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.893 7.352 -6.698 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.367 5.293 -5.094 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.619 4.474 -4.155 1.00 0.00 H new ATOM 521 N GLN A 34 3.282 8.544 -2.910 1.00 0.00 N ATOM 522 CA GLN A 34 3.327 8.467 -1.426 1.00 0.00 C ATOM 523 C GLN A 34 4.583 9.185 -0.932 1.00 0.00 C ATOM 524 O GLN A 34 4.513 10.226 -0.316 1.00 0.00 O ATOM 525 CB GLN A 34 3.370 7.001 -0.993 1.00 0.00 C ATOM 526 CG GLN A 34 1.951 6.523 -0.675 1.00 0.00 C ATOM 527 CD GLN A 34 1.963 5.017 -0.417 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.440 4.254 -1.232 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.453 4.552 0.691 1.00 0.00 N ATOM 0 H GLN A 34 4.189 8.493 -3.373 1.00 0.00 H new ATOM 0 HA GLN A 34 2.441 8.940 -1.002 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.803 6.389 -1.784 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.009 6.888 -0.117 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.567 7.049 0.199 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.284 6.755 -1.505 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.052 5.193 1.376 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.455 3.548 0.872 1.00 0.00 H new ATOM 538 N GLY A 35 5.736 8.641 -1.203 1.00 0.00 N ATOM 539 CA GLY A 35 6.994 9.301 -0.753 1.00 0.00 C ATOM 540 C GLY A 35 7.378 8.783 0.631 1.00 0.00 C ATOM 541 O GLY A 35 7.894 9.510 1.457 1.00 0.00 O ATOM 0 H GLY A 35 5.862 7.769 -1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.796 9.100 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.859 10.382 -0.723 1.00 0.00 H new ATOM 545 N GLY A 36 7.133 7.529 0.893 1.00 0.00 N ATOM 546 CA GLY A 36 7.486 6.967 2.224 1.00 0.00 C ATOM 547 C GLY A 36 8.933 6.477 2.199 1.00 0.00 C ATOM 548 O GLY A 36 9.573 6.452 1.166 1.00 0.00 O ATOM 0 H GLY A 36 6.704 6.871 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.360 7.726 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.816 6.144 2.473 1.00 0.00 H new ATOM 552 N SER A 37 9.459 6.093 3.327 1.00 0.00 N ATOM 553 CA SER A 37 10.865 5.612 3.365 1.00 0.00 C ATOM 554 C SER A 37 10.909 4.181 3.906 1.00 0.00 C ATOM 555 O SER A 37 11.949 3.554 3.948 1.00 0.00 O ATOM 556 CB SER A 37 11.683 6.531 4.269 1.00 0.00 C ATOM 557 OG SER A 37 10.900 6.899 5.397 1.00 0.00 O ATOM 0 H SER A 37 8.975 6.092 4.225 1.00 0.00 H new ATOM 0 HA SER A 37 11.282 5.622 2.358 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.593 6.026 4.593 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.991 7.421 3.720 1.00 0.00 H new ATOM 0 HG SER A 37 11.153 6.346 6.165 1.00 0.00 H new ATOM 563 N TYR A 38 9.787 3.655 4.320 1.00 0.00 N ATOM 564 CA TYR A 38 9.772 2.264 4.856 1.00 0.00 C ATOM 565 C TYR A 38 8.414 1.611 4.566 1.00 0.00 C ATOM 566 O TYR A 38 7.377 2.232 4.687 1.00 0.00 O ATOM 567 CB TYR A 38 10.006 2.303 6.368 1.00 0.00 C ATOM 568 CG TYR A 38 11.333 2.965 6.657 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.504 2.196 6.708 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.395 4.347 6.876 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.734 2.809 6.978 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.626 4.959 7.145 1.00 0.00 C ATOM 573 CZ TYR A 38 13.794 4.191 7.196 1.00 0.00 C ATOM 574 OH TYR A 38 15.008 4.794 7.463 1.00 0.00 O ATOM 0 H TYR A 38 8.883 4.127 4.310 1.00 0.00 H new ATOM 0 HA TYR A 38 10.560 1.683 4.377 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.200 2.851 6.857 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.996 1.292 6.774 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.458 1.130 6.539 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.494 4.941 6.837 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.636 2.216 7.018 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.673 6.025 7.313 1.00 0.00 H new ATOM 0 HH TYR A 38 14.875 5.757 7.588 1.00 0.00 H new ATOM 584 N GLY A 39 8.413 0.357 4.183 1.00 0.00 N ATOM 585 CA GLY A 39 7.122 -0.334 3.887 1.00 0.00 C ATOM 586 C GLY A 39 7.398 -1.733 3.316 1.00 0.00 C ATOM 587 O GLY A 39 8.395 -1.960 2.662 1.00 0.00 O ATOM 0 H GLY A 39 9.249 -0.215 4.063 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.525 -0.414 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.541 0.251 3.174 1.00 0.00 H new ATOM 591 N TYR A 40 6.517 -2.673 3.559 1.00 0.00 N ATOM 592 CA TYR A 40 6.728 -4.057 3.029 1.00 0.00 C ATOM 593 C TYR A 40 5.437 -4.872 3.191 1.00 0.00 C ATOM 594 O TYR A 40 4.374 -4.330 3.423 1.00 0.00 O ATOM 595 CB TYR A 40 7.859 -4.733 3.805 1.00 0.00 C ATOM 596 CG TYR A 40 7.711 -4.421 5.269 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.942 -5.257 6.085 1.00 0.00 C ATOM 598 CD2 TYR A 40 8.336 -3.295 5.809 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.796 -4.964 7.446 1.00 0.00 C ATOM 600 CE2 TYR A 40 8.194 -3.000 7.171 1.00 0.00 C ATOM 601 CZ TYR A 40 7.423 -3.835 7.990 1.00 0.00 C ATOM 602 OH TYR A 40 7.279 -3.546 9.331 1.00 0.00 O ATOM 0 H TYR A 40 5.662 -2.542 4.100 1.00 0.00 H new ATOM 0 HA TYR A 40 6.993 -4.004 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.831 -5.811 3.646 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.825 -4.382 3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.461 -6.128 5.665 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.929 -2.651 5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.200 -5.608 8.076 1.00 0.00 H new ATOM 0 HE2 TYR A 40 8.678 -2.130 7.589 1.00 0.00 H new ATOM 0 HH TYR A 40 7.778 -2.731 9.545 1.00 0.00 H new ATOM 612 N CYS A 41 5.519 -6.173 3.062 1.00 0.00 N ATOM 613 CA CYS A 41 4.295 -7.016 3.200 1.00 0.00 C ATOM 614 C CYS A 41 3.970 -7.238 4.683 1.00 0.00 C ATOM 615 O CYS A 41 4.657 -7.961 5.378 1.00 0.00 O ATOM 616 CB CYS A 41 4.527 -8.369 2.514 1.00 0.00 C ATOM 617 SG CYS A 41 3.043 -9.399 2.664 1.00 0.00 S ATOM 0 H CYS A 41 6.379 -6.685 2.868 1.00 0.00 H new ATOM 0 HA CYS A 41 3.455 -6.506 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.770 -8.217 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.379 -8.875 2.968 1.00 0.00 H new ATOM 622 N TYR A 42 2.917 -6.630 5.170 1.00 0.00 N ATOM 623 CA TYR A 42 2.538 -6.817 6.600 1.00 0.00 C ATOM 624 C TYR A 42 1.489 -7.925 6.700 1.00 0.00 C ATOM 625 O TYR A 42 0.306 -7.662 6.747 1.00 0.00 O ATOM 626 CB TYR A 42 1.969 -5.521 7.155 1.00 0.00 C ATOM 627 CG TYR A 42 1.251 -5.788 8.464 1.00 0.00 C ATOM 628 CD1 TYR A 42 1.985 -6.104 9.617 1.00 0.00 C ATOM 629 CD2 TYR A 42 -0.146 -5.724 8.523 1.00 0.00 C ATOM 630 CE1 TYR A 42 1.319 -6.354 10.825 1.00 0.00 C ATOM 631 CE2 TYR A 42 -0.811 -5.975 9.730 1.00 0.00 C ATOM 632 CZ TYR A 42 -0.078 -6.289 10.881 1.00 0.00 C ATOM 633 OH TYR A 42 -0.733 -6.535 12.070 1.00 0.00 O ATOM 0 H TYR A 42 2.305 -6.012 4.637 1.00 0.00 H new ATOM 0 HA TYR A 42 3.420 -7.094 7.178 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.771 -4.800 7.311 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.279 -5.080 6.436 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.063 -6.155 9.574 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.712 -5.481 7.636 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.884 -6.597 11.713 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.889 -5.926 9.773 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.700 -6.448 11.935 1.00 0.00 H new ATOM 643 N ALA A 43 1.926 -9.157 6.715 1.00 0.00 N ATOM 644 CA ALA A 43 0.983 -10.310 6.798 1.00 0.00 C ATOM 645 C ALA A 43 0.517 -10.658 5.402 1.00 0.00 C ATOM 646 O ALA A 43 0.745 -11.740 4.905 1.00 0.00 O ATOM 647 CB ALA A 43 -0.225 -9.952 7.674 1.00 0.00 C ATOM 0 H ALA A 43 2.912 -9.416 6.673 1.00 0.00 H new ATOM 0 HA ALA A 43 1.492 -11.163 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.903 -10.804 7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.116 -9.700 8.678 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.747 -9.098 7.243 1.00 0.00 H new ATOM 653 N PHE A 44 -0.118 -9.736 4.771 1.00 0.00 N ATOM 654 CA PHE A 44 -0.620 -9.957 3.383 1.00 0.00 C ATOM 655 C PHE A 44 -1.000 -8.607 2.754 1.00 0.00 C ATOM 656 O PHE A 44 -1.791 -8.544 1.835 1.00 0.00 O ATOM 657 CB PHE A 44 -1.858 -10.866 3.415 1.00 0.00 C ATOM 658 CG PHE A 44 -1.445 -12.275 3.769 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.476 -12.931 2.999 1.00 0.00 C ATOM 660 CD2 PHE A 44 -2.019 -12.922 4.870 1.00 0.00 C ATOM 661 CE1 PHE A 44 -0.081 -14.231 3.331 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.625 -14.226 5.201 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.656 -14.880 4.431 1.00 0.00 C ATOM 0 H PHE A 44 -0.322 -8.813 5.155 1.00 0.00 H new ATOM 0 HA PHE A 44 0.163 -10.432 2.791 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.576 -10.493 4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.355 -10.855 2.445 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.034 -12.433 2.149 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.766 -12.416 5.464 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.668 -14.735 2.739 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.069 -14.726 6.049 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.352 -15.885 4.685 1.00 0.00 H new ATOM 673 N ALA A 45 -0.442 -7.524 3.240 1.00 0.00 N ATOM 674 CA ALA A 45 -0.782 -6.188 2.657 1.00 0.00 C ATOM 675 C ALA A 45 0.496 -5.367 2.488 1.00 0.00 C ATOM 676 O ALA A 45 1.578 -5.864 2.660 1.00 0.00 O ATOM 677 CB ALA A 45 -1.744 -5.448 3.588 1.00 0.00 C ATOM 0 H ALA A 45 0.228 -7.507 4.009 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.257 -6.328 1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.989 -4.476 3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.656 -6.032 3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.273 -5.308 4.561 1.00 0.00 H new ATOM 683 N CYS A 46 0.380 -4.109 2.149 1.00 0.00 N ATOM 684 CA CYS A 46 1.609 -3.274 1.968 1.00 0.00 C ATOM 685 C CYS A 46 1.622 -2.117 2.979 1.00 0.00 C ATOM 686 O CYS A 46 1.140 -1.035 2.709 1.00 0.00 O ATOM 687 CB CYS A 46 1.642 -2.707 0.545 1.00 0.00 C ATOM 688 SG CYS A 46 3.362 -2.397 0.063 1.00 0.00 S ATOM 0 H CYS A 46 -0.504 -3.625 1.990 1.00 0.00 H new ATOM 0 HA CYS A 46 2.486 -3.900 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.179 -3.408 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.066 -1.783 0.496 1.00 0.00 H new ATOM 693 N TRP A 47 2.186 -2.344 4.138 1.00 0.00 N ATOM 694 CA TRP A 47 2.255 -1.271 5.178 1.00 0.00 C ATOM 695 C TRP A 47 3.230 -0.184 4.712 1.00 0.00 C ATOM 696 O TRP A 47 4.380 -0.452 4.425 1.00 0.00 O ATOM 697 CB TRP A 47 2.757 -1.891 6.487 1.00 0.00 C ATOM 698 CG TRP A 47 2.567 -0.942 7.637 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.538 -0.588 8.512 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.358 -0.240 8.064 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.005 0.283 9.446 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.666 0.528 9.213 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.040 -0.194 7.573 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.705 1.306 9.852 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.932 0.593 8.217 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.598 1.340 9.354 1.00 0.00 C ATOM 0 H TRP A 47 2.605 -3.233 4.411 1.00 0.00 H new ATOM 0 HA TRP A 47 1.271 -0.829 5.334 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.221 -2.819 6.684 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.812 -2.147 6.392 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.562 -0.930 8.485 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.537 0.694 10.213 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.227 -0.766 6.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.966 1.880 10.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.941 0.621 7.833 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.349 1.942 9.845 1.00 0.00 H new ATOM 717 N CYS A 48 2.777 1.039 4.623 1.00 0.00 N ATOM 718 CA CYS A 48 3.681 2.133 4.159 1.00 0.00 C ATOM 719 C CYS A 48 3.896 3.154 5.285 1.00 0.00 C ATOM 720 O CYS A 48 3.177 3.176 6.265 1.00 0.00 O ATOM 721 CB CYS A 48 3.046 2.832 2.957 1.00 0.00 C ATOM 722 SG CYS A 48 4.327 3.238 1.746 1.00 0.00 S ATOM 0 H CYS A 48 1.825 1.327 4.850 1.00 0.00 H new ATOM 0 HA CYS A 48 4.644 1.707 3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.294 2.186 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.535 3.739 3.279 1.00 0.00 H new ATOM 727 N GLU A 49 4.887 4.002 5.145 1.00 0.00 N ATOM 728 CA GLU A 49 5.157 5.027 6.197 1.00 0.00 C ATOM 729 C GLU A 49 5.281 6.409 5.543 1.00 0.00 C ATOM 730 O GLU A 49 5.894 6.561 4.505 1.00 0.00 O ATOM 731 CB GLU A 49 6.469 4.689 6.910 1.00 0.00 C ATOM 732 CG GLU A 49 6.172 4.106 8.293 1.00 0.00 C ATOM 733 CD GLU A 49 7.433 4.184 9.161 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.633 5.211 9.790 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.176 3.217 9.181 1.00 0.00 O ATOM 0 H GLU A 49 5.520 4.027 4.346 1.00 0.00 H new ATOM 0 HA GLU A 49 4.338 5.034 6.916 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.041 3.974 6.319 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.082 5.585 7.007 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.358 4.657 8.765 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.845 3.070 8.200 1.00 0.00 H new ATOM 742 N GLY A 50 4.708 7.419 6.143 1.00 0.00 N ATOM 743 CA GLY A 50 4.802 8.786 5.555 1.00 0.00 C ATOM 744 C GLY A 50 3.551 9.077 4.725 1.00 0.00 C ATOM 745 O GLY A 50 2.453 9.136 5.239 1.00 0.00 O ATOM 0 H GLY A 50 4.180 7.356 7.013 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.905 9.527 6.348 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.691 8.863 4.929 1.00 0.00 H new ATOM 749 N LEU A 51 3.709 9.260 3.443 1.00 0.00 N ATOM 750 CA LEU A 51 2.532 9.546 2.576 1.00 0.00 C ATOM 751 C LEU A 51 1.847 10.851 3.042 1.00 0.00 C ATOM 752 O LEU A 51 1.500 10.981 4.199 1.00 0.00 O ATOM 753 CB LEU A 51 1.540 8.376 2.672 1.00 0.00 C ATOM 754 CG LEU A 51 0.155 8.824 2.196 1.00 0.00 C ATOM 755 CD1 LEU A 51 -0.413 7.801 1.210 1.00 0.00 C ATOM 756 CD2 LEU A 51 -0.781 8.938 3.401 1.00 0.00 C ATOM 0 H LEU A 51 4.605 9.224 2.957 1.00 0.00 H new ATOM 0 HA LEU A 51 2.858 9.665 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.890 7.541 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.483 8.020 3.701 1.00 0.00 H new ATOM 0 HG LEU A 51 0.241 9.791 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.398 8.126 0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.252 7.716 0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.498 6.831 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.768 9.257 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.860 7.969 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.382 9.670 4.103 1.00 0.00 H new ATOM 768 N PRO A 52 1.674 11.779 2.120 1.00 0.00 N ATOM 769 CA PRO A 52 1.037 13.069 2.421 1.00 0.00 C ATOM 770 C PRO A 52 -0.439 12.855 2.774 1.00 0.00 C ATOM 771 O PRO A 52 -1.022 11.841 2.448 1.00 0.00 O ATOM 772 CB PRO A 52 1.158 13.883 1.122 1.00 0.00 C ATOM 773 CG PRO A 52 1.783 12.949 0.044 1.00 0.00 C ATOM 774 CD PRO A 52 2.106 11.610 0.729 1.00 0.00 C ATOM 0 HA PRO A 52 1.503 13.573 3.268 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.180 14.240 0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.783 14.762 1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.089 12.800 -0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.686 13.395 -0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.579 10.785 0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.171 11.384 0.671 1.00 0.00 H new ATOM 782 N GLU A 53 -1.050 13.804 3.430 1.00 0.00 N ATOM 783 CA GLU A 53 -2.484 13.650 3.787 1.00 0.00 C ATOM 784 C GLU A 53 -3.344 13.867 2.539 1.00 0.00 C ATOM 785 O GLU A 53 -4.550 13.732 2.575 1.00 0.00 O ATOM 786 CB GLU A 53 -2.864 14.681 4.848 1.00 0.00 C ATOM 787 CG GLU A 53 -4.104 14.203 5.601 1.00 0.00 C ATOM 788 CD GLU A 53 -5.292 15.099 5.247 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.372 16.186 5.796 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.102 14.683 4.435 1.00 0.00 O ATOM 0 H GLU A 53 -0.617 14.677 3.732 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.653 12.647 4.180 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.037 14.826 5.543 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.059 15.646 4.380 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.325 13.168 5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.923 14.229 6.675 1.00 0.00 H new ATOM 797 N SER A 54 -2.733 14.204 1.435 1.00 0.00 N ATOM 798 CA SER A 54 -3.519 14.431 0.191 1.00 0.00 C ATOM 799 C SER A 54 -3.823 13.089 -0.466 1.00 0.00 C ATOM 800 O SER A 54 -4.937 12.819 -0.849 1.00 0.00 O ATOM 801 CB SER A 54 -2.714 15.299 -0.774 1.00 0.00 C ATOM 802 OG SER A 54 -3.445 15.454 -1.985 1.00 0.00 O ATOM 0 H SER A 54 -1.725 14.331 1.342 1.00 0.00 H new ATOM 0 HA SER A 54 -4.452 14.937 0.439 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.517 16.273 -0.327 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.747 14.839 -0.975 1.00 0.00 H new ATOM 0 HG SER A 54 -2.933 16.012 -2.607 1.00 0.00 H new ATOM 808 N THR A 55 -2.835 12.242 -0.591 1.00 0.00 N ATOM 809 CA THR A 55 -3.067 10.907 -1.216 1.00 0.00 C ATOM 810 C THR A 55 -3.792 10.004 -0.194 1.00 0.00 C ATOM 811 O THR A 55 -3.223 9.644 0.819 1.00 0.00 O ATOM 812 CB THR A 55 -1.700 10.304 -1.614 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.401 10.675 -2.953 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.723 8.772 -1.509 1.00 0.00 C ATOM 0 H THR A 55 -1.877 12.417 -0.287 1.00 0.00 H new ATOM 0 HA THR A 55 -3.686 10.994 -2.109 1.00 0.00 H new ATOM 0 HB THR A 55 -0.939 10.687 -0.933 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.594 10.205 -3.250 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.750 8.373 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.948 8.481 -0.483 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.488 8.373 -2.175 1.00 0.00 H new ATOM 822 N PRO A 56 -5.032 9.665 -0.491 1.00 0.00 N ATOM 823 CA PRO A 56 -5.839 8.810 0.392 1.00 0.00 C ATOM 824 C PRO A 56 -5.235 7.409 0.496 1.00 0.00 C ATOM 825 O PRO A 56 -4.259 7.088 -0.152 1.00 0.00 O ATOM 826 CB PRO A 56 -7.220 8.742 -0.272 1.00 0.00 C ATOM 827 CG PRO A 56 -7.150 9.578 -1.582 1.00 0.00 C ATOM 828 CD PRO A 56 -5.711 10.101 -1.718 1.00 0.00 C ATOM 0 HA PRO A 56 -5.885 9.208 1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.490 7.709 -0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.986 9.138 0.395 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.419 8.966 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.858 10.406 -1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.225 9.694 -2.604 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.693 11.187 -1.815 1.00 0.00 H new ATOM 836 N THR A 57 -5.823 6.572 1.306 1.00 0.00 N ATOM 837 CA THR A 57 -5.308 5.184 1.463 1.00 0.00 C ATOM 838 C THR A 57 -6.402 4.320 2.082 1.00 0.00 C ATOM 839 O THR A 57 -7.291 4.823 2.735 1.00 0.00 O ATOM 840 CB THR A 57 -4.090 5.188 2.384 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.388 5.944 3.555 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.899 5.809 1.655 1.00 0.00 C ATOM 0 H THR A 57 -6.644 6.793 1.870 1.00 0.00 H new ATOM 0 HA THR A 57 -5.022 4.787 0.489 1.00 0.00 H new ATOM 0 HB THR A 57 -3.841 4.165 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.609 5.947 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.030 5.811 2.313 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.675 5.226 0.761 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.141 6.833 1.370 1.00 0.00 H new ATOM 850 N TYR A 58 -6.344 3.027 1.886 1.00 0.00 N ATOM 851 CA TYR A 58 -7.388 2.130 2.470 1.00 0.00 C ATOM 852 C TYR A 58 -7.725 2.607 3.891 1.00 0.00 C ATOM 853 O TYR A 58 -6.834 2.798 4.696 1.00 0.00 O ATOM 854 CB TYR A 58 -6.850 0.691 2.523 1.00 0.00 C ATOM 855 CG TYR A 58 -7.709 -0.148 3.444 1.00 0.00 C ATOM 856 CD1 TYR A 58 -7.408 -0.221 4.810 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.805 -0.850 2.930 1.00 0.00 C ATOM 858 CE1 TYR A 58 -8.204 -0.997 5.660 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.601 -1.625 3.782 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.300 -1.699 5.146 1.00 0.00 C ATOM 861 OH TYR A 58 -10.085 -2.463 5.985 1.00 0.00 O ATOM 0 H TYR A 58 -5.619 2.553 1.347 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.286 2.158 1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.845 0.259 1.522 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.818 0.692 2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.562 0.321 5.207 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.037 -0.794 1.877 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.972 -1.054 6.713 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.448 -2.166 3.386 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.804 -2.883 5.468 1.00 0.00 H new ATOM 871 N PRO A 59 -9.004 2.752 4.176 1.00 0.00 N ATOM 872 CA PRO A 59 -10.091 2.444 3.225 1.00 0.00 C ATOM 873 C PRO A 59 -10.134 3.485 2.093 1.00 0.00 C ATOM 874 O PRO A 59 -9.483 4.504 2.148 1.00 0.00 O ATOM 875 CB PRO A 59 -11.375 2.532 4.060 1.00 0.00 C ATOM 876 CG PRO A 59 -10.978 3.076 5.467 1.00 0.00 C ATOM 877 CD PRO A 59 -9.446 3.228 5.486 1.00 0.00 C ATOM 0 HA PRO A 59 -9.958 1.469 2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.099 3.193 3.583 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.845 1.552 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.461 4.034 5.658 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.306 2.392 6.250 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.154 4.266 5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.001 2.642 6.290 1.00 0.00 H new ATOM 885 N LEU A 60 -10.900 3.231 1.067 1.00 0.00 N ATOM 886 CA LEU A 60 -10.984 4.202 -0.063 1.00 0.00 C ATOM 887 C LEU A 60 -12.387 4.835 -0.090 1.00 0.00 C ATOM 888 O LEU A 60 -13.374 4.148 0.088 1.00 0.00 O ATOM 889 CB LEU A 60 -10.727 3.459 -1.382 1.00 0.00 C ATOM 890 CG LEU A 60 -9.347 3.836 -1.945 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.440 5.178 -2.671 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.326 3.944 -0.805 1.00 0.00 C ATOM 0 H LEU A 60 -11.472 2.393 0.962 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.238 4.986 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.779 2.383 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.503 3.709 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.025 3.063 -2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.461 5.445 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.156 5.100 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.769 5.947 -1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.351 4.211 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.647 4.711 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.253 2.986 -0.290 1.00 0.00 H new ATOM 904 N PRO A 61 -12.436 6.133 -0.314 1.00 0.00 N ATOM 905 CA PRO A 61 -13.708 6.869 -0.365 1.00 0.00 C ATOM 906 C PRO A 61 -14.580 6.377 -1.526 1.00 0.00 C ATOM 907 O PRO A 61 -15.726 6.757 -1.658 1.00 0.00 O ATOM 908 CB PRO A 61 -13.311 8.338 -0.575 1.00 0.00 C ATOM 909 CG PRO A 61 -11.757 8.393 -0.673 1.00 0.00 C ATOM 910 CD PRO A 61 -11.234 6.953 -0.522 1.00 0.00 C ATOM 0 HA PRO A 61 -14.294 6.727 0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -13.767 8.732 -1.483 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.665 8.953 0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -11.448 8.815 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.346 9.034 0.107 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.688 6.636 -1.411 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.548 6.868 0.320 1.00 0.00 H new ATOM 918 N ASN A 62 -14.051 5.539 -2.365 1.00 0.00 N ATOM 919 CA ASN A 62 -14.858 5.030 -3.510 1.00 0.00 C ATOM 920 C ASN A 62 -15.186 3.554 -3.289 1.00 0.00 C ATOM 921 O ASN A 62 -16.314 3.130 -3.446 1.00 0.00 O ATOM 922 CB ASN A 62 -14.060 5.185 -4.807 1.00 0.00 C ATOM 923 CG ASN A 62 -14.520 6.446 -5.542 1.00 0.00 C ATOM 924 OD1 ASN A 62 -14.719 7.479 -4.935 1.00 0.00 O ATOM 925 ND2 ASN A 62 -14.696 6.406 -6.834 1.00 0.00 N ATOM 0 H ASN A 62 -13.097 5.183 -2.311 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.784 5.601 -3.582 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -12.995 5.249 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.202 4.310 -5.441 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -15.000 7.242 -7.333 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -14.529 5.539 -7.345 1.00 0.00 H new ATOM 932 N LYS A 63 -14.212 2.766 -2.931 1.00 0.00 N ATOM 933 CA LYS A 63 -14.477 1.319 -2.707 1.00 0.00 C ATOM 934 C LYS A 63 -14.089 0.940 -1.275 1.00 0.00 C ATOM 935 O LYS A 63 -12.960 0.582 -1.000 1.00 0.00 O ATOM 936 CB LYS A 63 -13.652 0.494 -3.702 1.00 0.00 C ATOM 937 CG LYS A 63 -13.975 0.946 -5.129 1.00 0.00 C ATOM 938 CD LYS A 63 -12.823 1.796 -5.673 1.00 0.00 C ATOM 939 CE LYS A 63 -12.414 1.276 -7.052 1.00 0.00 C ATOM 940 NZ LYS A 63 -11.930 2.412 -7.886 1.00 0.00 N ATOM 0 H LYS A 63 -13.247 3.060 -2.784 1.00 0.00 H new ATOM 0 HA LYS A 63 -15.537 1.115 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -12.588 0.620 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.876 -0.566 -3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.133 0.078 -5.769 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -14.901 1.522 -5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.128 2.840 -5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.974 1.756 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.631 0.525 -6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.262 0.791 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.651 2.060 -8.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.690 3.114 -7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.110 2.856 -7.425 1.00 0.00 H new ATOM 954 N SER A 64 -15.018 1.013 -0.360 1.00 0.00 N ATOM 955 CA SER A 64 -14.704 0.653 1.051 1.00 0.00 C ATOM 956 C SER A 64 -14.760 -0.867 1.207 1.00 0.00 C ATOM 957 O SER A 64 -15.774 -1.489 0.965 1.00 0.00 O ATOM 958 CB SER A 64 -15.725 1.299 1.983 1.00 0.00 C ATOM 959 OG SER A 64 -17.031 0.869 1.621 1.00 0.00 O ATOM 0 H SER A 64 -15.980 1.306 -0.529 1.00 0.00 H new ATOM 0 HA SER A 64 -13.707 1.011 1.306 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.514 1.027 3.017 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.657 2.385 1.919 1.00 0.00 H new ATOM 0 HG SER A 64 -16.984 -0.029 1.232 1.00 0.00 H new ATOM 965 N CYS A 65 -13.673 -1.470 1.601 1.00 0.00 N ATOM 966 CA CYS A 65 -13.652 -2.946 1.764 1.00 0.00 C ATOM 967 C CYS A 65 -14.082 -3.314 3.186 1.00 0.00 C ATOM 968 O CYS A 65 -14.829 -4.268 3.331 1.00 0.00 O ATOM 969 CB CYS A 65 -12.232 -3.447 1.512 1.00 0.00 C ATOM 970 SG CYS A 65 -12.273 -5.179 0.999 1.00 0.00 S ATOM 971 OXT CYS A 65 -13.655 -2.637 4.105 1.00 0.00 O ATOM 0 H CYS A 65 -12.795 -0.999 1.818 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.340 -3.407 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.755 -2.842 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.634 -3.341 2.417 1.00 0.00 H new TER 976 CYS A 65