USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 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 17 THR OG1 : rot -150:sc= 0.0643 USER MOD Set 1.2: A 33 ASN : amide:sc= 0.605 K(o=0.67,f=-10!) USER MOD Set 2.1: A 11 TYR OH : rot 147:sc= -3.34! USER MOD Set 2.2: A 39 ASN : amide:sc= -1 X(o=-4.3,f=-4.2) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 170:sc= -0.769 (180deg=-1.05) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.915 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.453 X(o=-0.45,f=-0.39) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 139:sc= -1.17 USER MOD Single : A 31 TYR OH : rot 86:sc= -2.22 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.271 K(o=-0.27,f=-2.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.468 K(o=0.47,f=-2.6!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.553 0.384 4.551 1.00 0.00 N ATOM 66 CA VAL A 6 -3.739 -0.661 5.149 1.00 0.00 C ATOM 67 C VAL A 6 -2.900 -0.065 6.281 1.00 0.00 C ATOM 68 O VAL A 6 -2.649 1.139 6.304 1.00 0.00 O ATOM 69 CB VAL A 6 -2.892 -1.343 4.072 1.00 0.00 C ATOM 70 CG1 VAL A 6 -3.742 -2.292 3.225 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.184 -0.309 3.194 1.00 0.00 C ATOM 0 HA VAL A 6 -4.371 -1.434 5.587 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.127 -1.936 4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.116 -2.763 2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.177 -3.060 3.865 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.539 -1.730 2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.589 -0.820 2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.926 0.323 2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.532 0.308 3.812 1.00 0.00 H new ATOM 81 N ASP A 7 -2.490 -0.935 7.191 1.00 0.00 N ATOM 82 CA ASP A 7 -1.685 -0.509 8.324 1.00 0.00 C ATOM 83 C ASP A 7 -0.236 -0.320 7.871 1.00 0.00 C ATOM 84 O ASP A 7 0.428 -1.279 7.484 1.00 0.00 O ATOM 85 CB ASP A 7 -1.698 -1.561 9.435 1.00 0.00 C ATOM 86 CG ASP A 7 -1.102 -1.101 10.767 1.00 0.00 C ATOM 87 OD1 ASP A 7 -0.650 0.045 10.903 1.00 0.00 O ATOM 88 OD2 ASP A 7 -1.113 -1.988 11.704 1.00 0.00 O ATOM 0 H ASP A 7 -2.700 -1.933 7.168 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.104 0.423 8.704 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.728 -1.876 9.604 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.149 -2.437 9.091 1.00 0.00 H new ATOM 93 N CYS A 8 0.211 0.926 7.934 1.00 0.00 N ATOM 94 CA CYS A 8 1.569 1.254 7.535 1.00 0.00 C ATOM 95 C CYS A 8 2.251 1.975 8.700 1.00 0.00 C ATOM 96 O CYS A 8 3.396 2.409 8.581 1.00 0.00 O ATOM 97 CB CYS A 8 1.596 2.089 6.253 1.00 0.00 C ATOM 98 SG CYS A 8 0.351 1.613 5.000 1.00 0.00 S ATOM 0 H CYS A 8 -0.343 1.720 8.255 1.00 0.00 H new ATOM 0 HA CYS A 8 2.115 0.339 7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.445 3.136 6.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.588 2.012 5.807 1.00 0.00 H new ATOM 102 N SER A 9 1.519 2.080 9.798 1.00 0.00 N ATOM 103 CA SER A 9 2.039 2.742 10.984 1.00 0.00 C ATOM 104 C SER A 9 2.982 1.800 11.736 1.00 0.00 C ATOM 105 O SER A 9 2.732 1.459 12.891 1.00 0.00 O ATOM 106 CB SER A 9 0.904 3.200 11.901 1.00 0.00 C ATOM 107 OG SER A 9 0.502 4.539 11.625 1.00 0.00 O ATOM 0 H SER A 9 0.570 1.718 9.893 1.00 0.00 H new ATOM 0 HA SER A 9 2.593 3.626 10.668 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.050 2.533 11.782 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.225 3.125 12.940 1.00 0.00 H new ATOM 0 HG SER A 9 -0.226 4.793 12.230 1.00 0.00 H new ATOM 112 N GLU A 10 4.045 1.407 11.051 1.00 0.00 N ATOM 113 CA GLU A 10 5.027 0.513 11.639 1.00 0.00 C ATOM 114 C GLU A 10 6.234 0.364 10.712 1.00 0.00 C ATOM 115 O GLU A 10 7.373 0.312 11.172 1.00 0.00 O ATOM 116 CB GLU A 10 4.407 -0.850 11.955 1.00 0.00 C ATOM 117 CG GLU A 10 4.195 -1.665 10.677 1.00 0.00 C ATOM 118 CD GLU A 10 3.185 -0.981 9.752 1.00 0.00 C ATOM 119 OE1 GLU A 10 3.582 -0.241 8.841 1.00 0.00 O ATOM 120 OE2 GLU A 10 1.948 -1.243 10.007 1.00 0.00 O ATOM 0 H GLU A 10 4.248 1.692 10.093 1.00 0.00 H new ATOM 0 HA GLU A 10 5.368 0.948 12.579 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.056 -1.399 12.638 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.453 -0.711 12.464 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.145 -1.787 10.157 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.841 -2.664 10.933 1.00 0.00 H new ATOM 126 N TYR A 11 5.943 0.301 9.420 1.00 0.00 N ATOM 127 CA TYR A 11 6.991 0.159 8.423 1.00 0.00 C ATOM 128 C TYR A 11 8.232 0.965 8.813 1.00 0.00 C ATOM 129 O TYR A 11 8.135 1.937 9.560 1.00 0.00 O ATOM 130 CB TYR A 11 6.416 0.726 7.124 1.00 0.00 C ATOM 131 CG TYR A 11 6.310 -0.297 5.991 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.268 -1.202 5.975 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.256 -0.314 4.986 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.168 -2.165 4.910 1.00 0.00 C ATOM 135 CE2 TYR A 11 7.155 -1.277 3.920 1.00 0.00 C ATOM 136 CZ TYR A 11 6.117 -2.156 3.934 1.00 0.00 C ATOM 137 OH TYR A 11 6.022 -3.064 2.927 1.00 0.00 O ATOM 0 H TYR A 11 4.997 0.346 9.041 1.00 0.00 H new ATOM 0 HA TYR A 11 7.291 -0.885 8.327 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.425 1.134 7.325 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.041 1.555 6.793 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.528 -1.188 6.761 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.071 0.394 4.999 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.358 -2.879 4.886 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.887 -1.301 3.127 1.00 0.00 H new ATOM 0 HH TYR A 11 6.365 -2.670 2.098 1.00 0.00 H new ATOM 146 N PRO A 12 9.398 0.520 8.275 1.00 0.00 N ATOM 147 CA PRO A 12 9.425 -0.639 7.399 1.00 0.00 C ATOM 148 C PRO A 12 9.260 -1.933 8.198 1.00 0.00 C ATOM 149 O PRO A 12 9.704 -2.023 9.341 1.00 0.00 O ATOM 150 CB PRO A 12 10.758 -0.554 6.675 1.00 0.00 C ATOM 151 CG PRO A 12 11.624 0.381 7.503 1.00 0.00 C ATOM 152 CD PRO A 12 10.718 1.106 8.485 1.00 0.00 C ATOM 0 HA PRO A 12 8.600 -0.647 6.687 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.219 -1.538 6.588 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.629 -0.172 5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.392 -0.181 8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.139 1.095 6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.055 0.965 9.512 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.709 2.180 8.297 1.00 0.00 H new ATOM 157 N LYS A 13 8.619 -2.904 7.564 1.00 0.00 N ATOM 158 CA LYS A 13 8.389 -4.190 8.200 1.00 0.00 C ATOM 159 C LYS A 13 9.456 -5.183 7.735 1.00 0.00 C ATOM 160 O LYS A 13 9.937 -5.099 6.606 1.00 0.00 O ATOM 161 CB LYS A 13 6.957 -4.665 7.948 1.00 0.00 C ATOM 162 CG LYS A 13 5.960 -3.877 8.799 1.00 0.00 C ATOM 163 CD LYS A 13 4.623 -3.716 8.072 1.00 0.00 C ATOM 164 CE LYS A 13 3.666 -4.857 8.422 1.00 0.00 C ATOM 165 NZ LYS A 13 2.962 -4.571 9.692 1.00 0.00 N ATOM 0 H LYS A 13 8.251 -2.826 6.616 1.00 0.00 H new ATOM 0 HA LYS A 13 8.485 -4.101 9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.712 -4.548 6.892 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.877 -5.727 8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.802 -4.389 9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.372 -2.895 9.032 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.171 -2.762 8.343 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.791 -3.695 6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.941 -4.991 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.221 -5.791 8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.199 -5.264 9.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.634 -4.634 10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.557 -3.614 9.657 1.00 0.00 H new ATOM 175 N ASP A 14 9.796 -6.099 8.631 1.00 0.00 N ATOM 176 CA ASP A 14 10.798 -7.106 8.326 1.00 0.00 C ATOM 177 C ASP A 14 10.102 -8.387 7.863 1.00 0.00 C ATOM 178 O ASP A 14 10.439 -9.480 8.316 1.00 0.00 O ATOM 179 CB ASP A 14 11.633 -7.443 9.563 1.00 0.00 C ATOM 180 CG ASP A 14 13.000 -8.066 9.270 1.00 0.00 C ATOM 181 OD1 ASP A 14 13.608 -7.808 8.220 1.00 0.00 O ATOM 182 OD2 ASP A 14 13.445 -8.859 10.185 1.00 0.00 O ATOM 0 H ASP A 14 9.396 -6.164 9.567 1.00 0.00 H new ATOM 0 HA ASP A 14 11.450 -6.709 7.547 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.782 -6.531 10.142 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.065 -8.129 10.191 1.00 0.00 H new ATOM 187 N ALA A 15 9.145 -8.211 6.965 1.00 0.00 N ATOM 188 CA ALA A 15 8.398 -9.340 6.434 1.00 0.00 C ATOM 189 C ALA A 15 7.285 -8.825 5.521 1.00 0.00 C ATOM 190 O ALA A 15 6.957 -7.640 5.542 1.00 0.00 O ATOM 191 CB ALA A 15 7.861 -10.185 7.591 1.00 0.00 C ATOM 0 H ALA A 15 8.869 -7.303 6.591 1.00 0.00 H new ATOM 0 HA ALA A 15 9.044 -9.981 5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.301 -11.032 7.194 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.694 -10.551 8.192 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.205 -9.576 8.213 1.00 0.00 H new ATOM 197 N CYS A 16 6.733 -9.742 4.740 1.00 0.00 N ATOM 198 CA CYS A 16 5.662 -9.395 3.820 1.00 0.00 C ATOM 199 C CYS A 16 4.837 -10.655 3.547 1.00 0.00 C ATOM 200 O CYS A 16 5.130 -11.722 4.085 1.00 0.00 O ATOM 201 CB CYS A 16 6.202 -8.776 2.530 1.00 0.00 C ATOM 202 SG CYS A 16 6.685 -7.016 2.668 1.00 0.00 S ATOM 0 H CYS A 16 7.007 -10.724 4.725 1.00 0.00 H new ATOM 0 HA CYS A 16 5.024 -8.634 4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.068 -9.351 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.444 -8.870 1.753 1.00 0.00 H new ATOM 206 N THR A 17 3.824 -10.490 2.709 1.00 0.00 N ATOM 207 CA THR A 17 2.956 -11.600 2.357 1.00 0.00 C ATOM 208 C THR A 17 3.372 -12.198 1.011 1.00 0.00 C ATOM 209 O THR A 17 3.880 -11.489 0.145 1.00 0.00 O ATOM 210 CB THR A 17 1.511 -11.097 2.377 1.00 0.00 C ATOM 211 OG1 THR A 17 1.554 -9.891 1.620 1.00 0.00 O ATOM 212 CG2 THR A 17 1.068 -10.645 3.770 1.00 0.00 C ATOM 0 H THR A 17 3.585 -9.604 2.264 1.00 0.00 H new ATOM 0 HA THR A 17 3.043 -12.412 3.079 1.00 0.00 H new ATOM 0 HB THR A 17 0.847 -11.885 2.022 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.866 -9.274 1.948 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.036 -10.298 3.729 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.142 -11.482 4.465 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.711 -9.833 4.111 1.00 0.00 H new ATOM 220 N LEU A 18 3.141 -13.496 0.880 1.00 0.00 N ATOM 221 CA LEU A 18 3.486 -14.197 -0.345 1.00 0.00 C ATOM 222 C LEU A 18 2.377 -13.986 -1.378 1.00 0.00 C ATOM 223 O LEU A 18 2.616 -14.083 -2.580 1.00 0.00 O ATOM 224 CB LEU A 18 3.785 -15.669 -0.055 1.00 0.00 C ATOM 225 CG LEU A 18 5.258 -16.078 -0.110 1.00 0.00 C ATOM 226 CD1 LEU A 18 5.489 -17.400 0.623 1.00 0.00 C ATOM 227 CD2 LEU A 18 5.759 -16.129 -1.555 1.00 0.00 C ATOM 0 H LEU A 18 2.719 -14.080 1.602 1.00 0.00 H new ATOM 0 HA LEU A 18 4.402 -13.789 -0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.399 -15.909 0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.232 -16.279 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 18 5.842 -15.317 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.544 -17.667 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.196 -17.293 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.892 -18.184 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.809 -16.422 -1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.173 -16.856 -2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.652 -15.145 -2.012 1.00 0.00 H new ATOM 238 N GLU A 19 1.186 -13.704 -0.870 1.00 0.00 N ATOM 239 CA GLU A 19 0.039 -13.479 -1.733 1.00 0.00 C ATOM 240 C GLU A 19 0.210 -12.176 -2.516 1.00 0.00 C ATOM 241 O GLU A 19 0.997 -11.314 -2.128 1.00 0.00 O ATOM 242 CB GLU A 19 -1.260 -13.465 -0.925 1.00 0.00 C ATOM 243 CG GLU A 19 -1.091 -12.674 0.374 1.00 0.00 C ATOM 244 CD GLU A 19 -0.847 -13.610 1.559 1.00 0.00 C ATOM 245 OE1 GLU A 19 0.254 -14.169 1.691 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.848 -13.749 2.360 1.00 0.00 O ATOM 0 H GLU A 19 0.991 -13.626 0.128 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.022 -14.302 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.059 -13.024 -1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.561 -14.487 -0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.256 -11.981 0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.983 -12.074 0.557 1.00 0.00 H new ATOM 252 N TYR A 20 -0.537 -12.075 -3.605 1.00 0.00 N ATOM 253 CA TYR A 20 -0.477 -10.891 -4.447 1.00 0.00 C ATOM 254 C TYR A 20 -1.777 -10.089 -4.357 1.00 0.00 C ATOM 255 O TYR A 20 -2.850 -10.601 -4.672 1.00 0.00 O ATOM 256 CB TYR A 20 -0.304 -11.401 -5.879 1.00 0.00 C ATOM 257 CG TYR A 20 -0.789 -10.423 -6.950 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.695 -9.063 -6.736 1.00 0.00 C ATOM 259 CD2 TYR A 20 -1.319 -10.900 -8.132 1.00 0.00 C ATOM 260 CE1 TYR A 20 -1.151 -8.142 -7.744 1.00 0.00 C ATOM 261 CE2 TYR A 20 -1.775 -9.978 -9.140 1.00 0.00 C ATOM 262 CZ TYR A 20 -1.668 -8.644 -8.897 1.00 0.00 C ATOM 263 OH TYR A 20 -2.099 -7.774 -9.850 1.00 0.00 O ATOM 0 H TYR A 20 -1.187 -12.793 -3.924 1.00 0.00 H new ATOM 0 HA TYR A 20 0.338 -10.238 -4.135 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.750 -11.619 -6.051 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.846 -12.341 -5.987 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.279 -8.689 -5.812 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.392 -11.964 -8.301 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.084 -7.075 -7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.193 -10.338 -10.069 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.442 -8.275 -10.619 1.00 0.00 H new ATOM 272 N ARG A 21 -1.638 -8.844 -3.926 1.00 0.00 N ATOM 273 CA ARG A 21 -2.788 -7.966 -3.792 1.00 0.00 C ATOM 274 C ARG A 21 -2.480 -6.593 -4.393 1.00 0.00 C ATOM 275 O ARG A 21 -1.766 -5.793 -3.790 1.00 0.00 O ATOM 276 CB ARG A 21 -3.181 -7.794 -2.322 1.00 0.00 C ATOM 277 CG ARG A 21 -4.363 -8.696 -1.963 1.00 0.00 C ATOM 278 CD ARG A 21 -3.901 -10.132 -1.708 1.00 0.00 C ATOM 279 NE ARG A 21 -2.670 -10.127 -0.885 1.00 0.00 N ATOM 280 CZ ARG A 21 -2.630 -9.776 0.407 1.00 0.00 C ATOM 281 NH1 ARG A 21 -3.753 -9.397 1.032 1.00 0.00 N ATOM 282 NH2 ARG A 21 -1.469 -9.803 1.074 1.00 0.00 N ATOM 0 H ARG A 21 -0.747 -8.422 -3.665 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.619 -8.424 -4.328 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.330 -8.032 -1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.442 -6.753 -2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.864 -8.309 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.093 -8.684 -2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.687 -10.691 -1.200 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.713 -10.637 -2.656 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.797 -10.409 -1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.637 -9.376 0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.724 -9.130 2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.614 -10.091 0.598 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.440 -9.535 2.058 1.00 0.00 H new ATOM 293 N PRO A 22 -3.049 -6.356 -5.606 1.00 0.00 N ATOM 294 CA PRO A 22 -2.843 -5.094 -6.295 1.00 0.00 C ATOM 295 C PRO A 22 -3.666 -3.976 -5.652 1.00 0.00 C ATOM 296 O PRO A 22 -4.841 -4.168 -5.337 1.00 0.00 O ATOM 297 CB PRO A 22 -3.236 -5.366 -7.739 1.00 0.00 C ATOM 298 CG PRO A 22 -4.083 -6.628 -7.709 1.00 0.00 C ATOM 299 CD PRO A 22 -3.900 -7.280 -6.349 1.00 0.00 C ATOM 0 HA PRO A 22 -1.812 -4.746 -6.235 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.796 -4.529 -8.156 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.354 -5.502 -8.365 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.132 -6.387 -7.879 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.780 -7.310 -8.503 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.857 -7.427 -5.848 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.434 -8.261 -6.440 1.00 0.00 H new ATOM 304 N LEU A 23 -3.019 -2.834 -5.475 1.00 0.00 N ATOM 305 CA LEU A 23 -3.677 -1.686 -4.876 1.00 0.00 C ATOM 306 C LEU A 23 -3.415 -0.447 -5.733 1.00 0.00 C ATOM 307 O LEU A 23 -2.573 -0.475 -6.630 1.00 0.00 O ATOM 308 CB LEU A 23 -3.248 -1.525 -3.415 1.00 0.00 C ATOM 309 CG LEU A 23 -2.990 -2.822 -2.645 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.491 -3.111 -2.545 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.660 -2.787 -1.271 1.00 0.00 C ATOM 0 H LEU A 23 -2.045 -2.679 -5.736 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.757 -1.835 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.340 -0.923 -3.388 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.020 -0.962 -2.890 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.440 -3.644 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.335 -4.038 -1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.072 -3.210 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.996 -2.291 -2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.461 -3.721 -0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.262 -1.953 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.736 -2.662 -1.394 1.00 0.00 H new ATOM 322 N CYS A 24 -4.149 0.612 -5.427 1.00 0.00 N ATOM 323 CA CYS A 24 -4.006 1.859 -6.160 1.00 0.00 C ATOM 324 C CYS A 24 -3.882 2.999 -5.146 1.00 0.00 C ATOM 325 O CYS A 24 -4.792 3.230 -4.351 1.00 0.00 O ATOM 326 CB CYS A 24 -5.167 2.082 -7.129 1.00 0.00 C ATOM 327 SG CYS A 24 -5.261 3.766 -7.840 1.00 0.00 S ATOM 0 H CYS A 24 -4.845 0.633 -4.681 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.108 1.821 -6.776 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.085 1.363 -7.944 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.101 1.870 -6.609 1.00 0.00 H new ATOM 331 N GLY A 25 -2.748 3.682 -5.208 1.00 0.00 N ATOM 332 CA GLY A 25 -2.492 4.792 -4.306 1.00 0.00 C ATOM 333 C GLY A 25 -3.196 6.062 -4.787 1.00 0.00 C ATOM 334 O GLY A 25 -3.764 6.086 -5.878 1.00 0.00 O ATOM 0 H GLY A 25 -1.996 3.488 -5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.837 4.538 -3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.419 4.970 -4.238 1.00 0.00 H new ATOM 338 N SER A 26 -3.136 7.088 -3.950 1.00 0.00 N ATOM 339 CA SER A 26 -3.761 8.358 -4.276 1.00 0.00 C ATOM 340 C SER A 26 -2.999 9.038 -5.416 1.00 0.00 C ATOM 341 O SER A 26 -3.563 9.852 -6.146 1.00 0.00 O ATOM 342 CB SER A 26 -3.815 9.275 -3.053 1.00 0.00 C ATOM 343 OG SER A 26 -4.155 10.614 -3.404 1.00 0.00 O ATOM 0 H SER A 26 -2.664 7.065 -3.046 1.00 0.00 H new ATOM 0 HA SER A 26 -4.785 8.164 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.547 8.889 -2.343 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.848 9.266 -2.550 1.00 0.00 H new ATOM 0 HG SER A 26 -4.181 11.168 -2.596 1.00 0.00 H new ATOM 348 N ASP A 27 -1.729 8.679 -5.533 1.00 0.00 N ATOM 349 CA ASP A 27 -0.885 9.244 -6.573 1.00 0.00 C ATOM 350 C ASP A 27 -0.968 8.368 -7.824 1.00 0.00 C ATOM 351 O ASP A 27 -0.129 8.474 -8.718 1.00 0.00 O ATOM 352 CB ASP A 27 0.578 9.295 -6.127 1.00 0.00 C ATOM 353 CG ASP A 27 1.149 7.965 -5.630 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.490 7.225 -4.884 1.00 0.00 O ATOM 355 OD2 ASP A 27 2.339 7.693 -6.046 1.00 0.00 O ATOM 0 H ASP A 27 -1.264 8.004 -4.925 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.235 10.256 -6.779 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.185 9.644 -6.962 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.674 10.034 -5.332 1.00 0.00 H new ATOM 360 N ASN A 28 -1.987 7.522 -7.849 1.00 0.00 N ATOM 361 CA ASN A 28 -2.190 6.628 -8.977 1.00 0.00 C ATOM 362 C ASN A 28 -1.020 5.646 -9.060 1.00 0.00 C ATOM 363 O ASN A 28 -0.585 5.285 -10.153 1.00 0.00 O ATOM 364 CB ASN A 28 -2.250 7.406 -10.292 1.00 0.00 C ATOM 365 CG ASN A 28 -2.767 6.522 -11.428 1.00 0.00 C ATOM 366 OD1 ASN A 28 -3.869 6.000 -11.391 1.00 0.00 O ATOM 367 ND2 ASN A 28 -1.912 6.384 -12.438 1.00 0.00 N ATOM 0 H ASN A 28 -2.681 7.436 -7.107 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.133 6.103 -8.826 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.900 8.273 -10.176 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.258 7.782 -10.542 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.164 5.813 -13.245 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.005 6.849 -12.405 1.00 0.00 H new ATOM 373 N LYS A 29 -0.544 5.241 -7.892 1.00 0.00 N ATOM 374 CA LYS A 29 0.567 4.307 -7.820 1.00 0.00 C ATOM 375 C LYS A 29 0.026 2.893 -7.603 1.00 0.00 C ATOM 376 O LYS A 29 -0.474 2.575 -6.525 1.00 0.00 O ATOM 377 CB LYS A 29 1.572 4.752 -6.755 1.00 0.00 C ATOM 378 CG LYS A 29 2.943 5.025 -7.375 1.00 0.00 C ATOM 379 CD LYS A 29 3.857 3.806 -7.245 1.00 0.00 C ATOM 380 CE LYS A 29 5.036 3.897 -8.217 1.00 0.00 C ATOM 381 NZ LYS A 29 4.692 3.262 -9.509 1.00 0.00 N ATOM 0 H LYS A 29 -0.907 5.542 -6.988 1.00 0.00 H new ATOM 0 HA LYS A 29 1.118 4.296 -8.761 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.207 5.652 -6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.662 3.981 -5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.825 5.285 -8.427 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.403 5.883 -6.885 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.229 3.733 -6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.288 2.898 -7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.303 4.942 -8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.909 3.408 -7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.502 3.332 -10.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.460 2.260 -9.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.872 3.747 -9.926 1.00 0.00 H new ATOM 391 N THR A 30 0.143 2.082 -8.644 1.00 0.00 N ATOM 392 CA THR A 30 -0.327 0.709 -8.581 1.00 0.00 C ATOM 393 C THR A 30 0.744 -0.195 -7.966 1.00 0.00 C ATOM 394 O THR A 30 1.833 -0.336 -8.519 1.00 0.00 O ATOM 395 CB THR A 30 -0.743 0.286 -9.991 1.00 0.00 C ATOM 396 OG1 THR A 30 -1.874 1.105 -10.280 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.294 -1.140 -10.037 1.00 0.00 C ATOM 0 H THR A 30 0.557 2.350 -9.537 1.00 0.00 H new ATOM 0 HA THR A 30 -1.196 0.619 -7.929 1.00 0.00 H new ATOM 0 HB THR A 30 0.114 0.365 -10.660 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.823 1.417 -11.208 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.574 -1.389 -11.061 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.531 -1.836 -9.690 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.171 -1.212 -9.393 1.00 0.00 H new ATOM 405 N TYR A 31 0.396 -0.781 -6.831 1.00 0.00 N ATOM 406 CA TYR A 31 1.314 -1.668 -6.135 1.00 0.00 C ATOM 407 C TYR A 31 0.855 -3.124 -6.238 1.00 0.00 C ATOM 408 O TYR A 31 -0.288 -3.393 -6.604 1.00 0.00 O ATOM 409 CB TYR A 31 1.284 -1.238 -4.667 1.00 0.00 C ATOM 410 CG TYR A 31 1.771 0.192 -4.427 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.114 0.491 -4.537 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.869 1.183 -4.100 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.573 1.837 -4.311 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.328 2.529 -3.873 1.00 0.00 C ATOM 415 CZ TYR A 31 2.657 2.789 -3.990 1.00 0.00 C ATOM 416 OH TYR A 31 3.091 4.061 -3.776 1.00 0.00 O ATOM 0 H TYR A 31 -0.508 -0.660 -6.375 1.00 0.00 H new ATOM 0 HA TYR A 31 2.312 -1.605 -6.569 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.265 -1.331 -4.293 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.901 -1.923 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.821 -0.285 -4.793 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.182 0.949 -4.014 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.621 2.085 -4.395 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.632 3.314 -3.616 1.00 0.00 H new ATOM 0 HH TYR A 31 3.141 4.538 -4.631 1.00 0.00 H new ATOM 425 N GLY A 32 1.770 -4.023 -5.909 1.00 0.00 N ATOM 426 CA GLY A 32 1.473 -5.445 -5.960 1.00 0.00 C ATOM 427 C GLY A 32 0.930 -5.940 -4.617 1.00 0.00 C ATOM 428 O GLY A 32 0.196 -6.926 -4.567 1.00 0.00 O ATOM 0 H GLY A 32 2.717 -3.795 -5.606 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.743 -5.640 -6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.375 -6.000 -6.218 1.00 0.00 H new ATOM 432 N ASN A 33 1.313 -5.234 -3.564 1.00 0.00 N ATOM 433 CA ASN A 33 0.874 -5.589 -2.225 1.00 0.00 C ATOM 434 C ASN A 33 0.934 -4.352 -1.329 1.00 0.00 C ATOM 435 O ASN A 33 1.525 -3.338 -1.701 1.00 0.00 O ATOM 436 CB ASN A 33 1.781 -6.660 -1.614 1.00 0.00 C ATOM 437 CG ASN A 33 1.168 -8.053 -1.771 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.001 -8.213 -2.078 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.021 -9.047 -1.545 1.00 0.00 N ATOM 0 H ASN A 33 1.923 -4.418 -3.611 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.143 -5.974 -2.295 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.758 -6.632 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.941 -6.446 -0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.709 -10.015 -1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.987 -8.842 -1.291 1.00 0.00 H new ATOM 445 N LYS A 34 0.313 -4.473 -0.165 1.00 0.00 N ATOM 446 CA LYS A 34 0.288 -3.376 0.789 1.00 0.00 C ATOM 447 C LYS A 34 1.712 -3.089 1.266 1.00 0.00 C ATOM 448 O LYS A 34 1.980 -2.028 1.828 1.00 0.00 O ATOM 449 CB LYS A 34 -0.693 -3.676 1.924 1.00 0.00 C ATOM 450 CG LYS A 34 0.051 -3.971 3.229 1.00 0.00 C ATOM 451 CD LYS A 34 -0.780 -4.874 4.142 1.00 0.00 C ATOM 452 CE LYS A 34 -0.003 -5.236 5.409 1.00 0.00 C ATOM 453 NZ LYS A 34 -0.287 -6.633 5.809 1.00 0.00 N ATOM 0 H LYS A 34 -0.177 -5.314 0.140 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.079 -2.466 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.361 -2.826 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.316 -4.529 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.005 -4.450 3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.276 -3.036 3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.708 -4.370 4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.055 -5.783 3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.066 -5.111 5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.276 -4.557 6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.248 -6.863 6.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.305 -6.741 5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.004 -7.278 5.043 1.00 0.00 H new ATOM 463 N CYS A 35 2.589 -4.053 1.026 1.00 0.00 N ATOM 464 CA CYS A 35 3.980 -3.916 1.425 1.00 0.00 C ATOM 465 C CYS A 35 4.637 -2.867 0.526 1.00 0.00 C ATOM 466 O CYS A 35 5.222 -1.903 1.016 1.00 0.00 O ATOM 467 CB CYS A 35 4.717 -5.255 1.372 1.00 0.00 C ATOM 468 SG CYS A 35 4.944 -6.071 2.994 1.00 0.00 S ATOM 0 H CYS A 35 2.363 -4.932 0.560 1.00 0.00 H new ATOM 0 HA CYS A 35 4.033 -3.587 2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.168 -5.930 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.696 -5.097 0.920 1.00 0.00 H new ATOM 472 N ASN A 36 4.517 -3.090 -0.775 1.00 0.00 N ATOM 473 CA ASN A 36 5.091 -2.176 -1.747 1.00 0.00 C ATOM 474 C ASN A 36 4.471 -0.790 -1.566 1.00 0.00 C ATOM 475 O ASN A 36 5.184 0.212 -1.515 1.00 0.00 O ATOM 476 CB ASN A 36 4.805 -2.640 -3.176 1.00 0.00 C ATOM 477 CG ASN A 36 5.886 -3.604 -3.668 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.671 -3.300 -4.551 1.00 0.00 O ATOM 479 ND2 ASN A 36 5.883 -4.781 -3.049 1.00 0.00 N ATOM 0 H ASN A 36 4.030 -3.891 -1.178 1.00 0.00 H new ATOM 0 HA ASN A 36 6.169 -2.147 -1.587 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.832 -3.129 -3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.754 -1.776 -3.839 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.566 -5.494 -3.305 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.198 -4.971 -2.318 1.00 0.00 H new ATOM 485 N PHE A 37 3.149 -0.776 -1.475 1.00 0.00 N ATOM 486 CA PHE A 37 2.424 0.471 -1.301 1.00 0.00 C ATOM 487 C PHE A 37 2.881 1.200 -0.035 1.00 0.00 C ATOM 488 O PHE A 37 3.286 2.360 -0.094 1.00 0.00 O ATOM 489 CB PHE A 37 0.944 0.113 -1.163 1.00 0.00 C ATOM 490 CG PHE A 37 0.097 1.205 -0.505 1.00 0.00 C ATOM 491 CD1 PHE A 37 -0.035 1.239 0.848 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.521 2.141 -1.272 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.820 2.252 1.460 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.307 3.154 -0.661 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.440 3.189 0.692 1.00 0.00 C ATOM 0 H PHE A 37 2.561 -1.609 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 37 2.606 1.128 -2.151 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.539 -0.100 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.855 -0.803 -0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.457 0.495 1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.415 2.115 -2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.925 2.279 2.535 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.799 3.897 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.037 3.960 1.157 1.00 0.00 H new ATOM 504 N CYS A 38 2.802 0.488 1.079 1.00 0.00 N ATOM 505 CA CYS A 38 3.201 1.051 2.357 1.00 0.00 C ATOM 506 C CYS A 38 4.655 1.515 2.245 1.00 0.00 C ATOM 507 O CYS A 38 5.029 2.539 2.812 1.00 0.00 O ATOM 508 CB CYS A 38 3.009 0.052 3.501 1.00 0.00 C ATOM 509 SG CYS A 38 1.299 -0.059 4.142 1.00 0.00 S ATOM 0 H CYS A 38 2.467 -0.475 1.123 1.00 0.00 H new ATOM 0 HA CYS A 38 2.565 1.903 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.319 -0.935 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.672 0.328 4.321 1.00 0.00 H new ATOM 513 N ASN A 39 5.435 0.738 1.506 1.00 0.00 N ATOM 514 CA ASN A 39 6.839 1.058 1.311 1.00 0.00 C ATOM 515 C ASN A 39 6.961 2.461 0.715 1.00 0.00 C ATOM 516 O ASN A 39 7.860 3.218 1.077 1.00 0.00 O ATOM 517 CB ASN A 39 7.498 0.074 0.342 1.00 0.00 C ATOM 518 CG ASN A 39 8.716 -0.594 0.982 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.666 0.051 1.395 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.638 -1.921 1.042 1.00 0.00 N ATOM 0 H ASN A 39 5.121 -0.111 1.036 1.00 0.00 H new ATOM 0 HA ASN A 39 7.336 0.999 2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.776 -0.687 0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.801 0.598 -0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.402 -2.459 1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.815 -2.400 0.678 1.00 0.00 H new ATOM 526 N ALA A 40 6.043 2.766 -0.190 1.00 0.00 N ATOM 527 CA ALA A 40 6.036 4.066 -0.840 1.00 0.00 C ATOM 528 C ALA A 40 5.375 5.091 0.084 1.00 0.00 C ATOM 529 O ALA A 40 5.734 6.267 0.072 1.00 0.00 O ATOM 530 CB ALA A 40 5.327 3.958 -2.192 1.00 0.00 C ATOM 0 H ALA A 40 5.299 2.136 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 40 7.055 4.404 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.322 4.933 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.852 3.240 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.301 3.624 -2.039 1.00 0.00 H new ATOM 536 N VAL A 41 4.421 4.606 0.865 1.00 0.00 N ATOM 537 CA VAL A 41 3.707 5.465 1.795 1.00 0.00 C ATOM 538 C VAL A 41 4.649 5.883 2.924 1.00 0.00 C ATOM 539 O VAL A 41 4.877 7.073 3.139 1.00 0.00 O ATOM 540 CB VAL A 41 2.447 4.757 2.299 1.00 0.00 C ATOM 541 CG1 VAL A 41 1.684 5.636 3.291 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.548 4.340 1.133 1.00 0.00 C ATOM 0 H VAL A 41 4.126 3.630 0.873 1.00 0.00 H new ATOM 0 HA VAL A 41 3.375 6.375 1.296 1.00 0.00 H new ATOM 0 HB VAL A 41 2.758 3.853 2.822 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.793 5.109 3.634 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.323 5.861 4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.391 6.565 2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.660 3.839 1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.250 5.224 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.093 3.659 0.479 1.00 0.00 H new ATOM 552 N VAL A 42 5.173 4.881 3.616 1.00 0.00 N ATOM 553 CA VAL A 42 6.087 5.130 4.718 1.00 0.00 C ATOM 554 C VAL A 42 7.258 5.982 4.223 1.00 0.00 C ATOM 555 O VAL A 42 7.776 6.821 4.959 1.00 0.00 O ATOM 556 CB VAL A 42 6.532 3.805 5.338 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.001 3.516 5.019 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.287 3.795 6.848 1.00 0.00 C ATOM 0 H VAL A 42 4.982 3.896 3.435 1.00 0.00 H new ATOM 0 HA VAL A 42 5.588 5.692 5.508 1.00 0.00 H new ATOM 0 HB VAL A 42 5.930 3.011 4.896 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.292 2.568 5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.134 3.458 3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.624 4.316 5.419 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.612 2.841 7.263 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.850 4.604 7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.224 3.933 7.045 1.00 0.00 H new ATOM 568 N GLU A 43 7.639 5.738 2.978 1.00 0.00 N ATOM 569 CA GLU A 43 8.739 6.472 2.375 1.00 0.00 C ATOM 570 C GLU A 43 8.322 7.917 2.093 1.00 0.00 C ATOM 571 O GLU A 43 9.147 8.827 2.148 1.00 0.00 O ATOM 572 CB GLU A 43 9.225 5.783 1.098 1.00 0.00 C ATOM 573 CG GLU A 43 10.325 4.766 1.410 1.00 0.00 C ATOM 574 CD GLU A 43 11.246 4.569 0.203 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.267 5.262 0.084 1.00 0.00 O ATOM 576 OE2 GLU A 43 10.869 3.657 -0.627 1.00 0.00 O ATOM 0 H GLU A 43 7.206 5.043 2.370 1.00 0.00 H new ATOM 0 HA GLU A 43 9.570 6.485 3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.389 5.282 0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.602 6.529 0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.908 5.106 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.876 3.813 1.689 1.00 0.00 H new ATOM 582 N SER A 44 7.040 8.081 1.795 1.00 0.00 N ATOM 583 CA SER A 44 6.503 9.399 1.505 1.00 0.00 C ATOM 584 C SER A 44 6.008 10.059 2.793 1.00 0.00 C ATOM 585 O SER A 44 4.971 10.721 2.797 1.00 0.00 O ATOM 586 CB SER A 44 5.370 9.318 0.480 1.00 0.00 C ATOM 587 OG SER A 44 5.795 9.720 -0.820 1.00 0.00 O ATOM 0 H SER A 44 6.359 7.323 1.748 1.00 0.00 H new ATOM 0 HA SER A 44 7.301 10.007 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.992 8.297 0.438 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.543 9.951 0.803 1.00 0.00 H new ATOM 0 HG SER A 44 5.043 9.652 -1.445 1.00 0.00 H new ATOM 592 N ASN A 45 6.773 9.856 3.855 1.00 0.00 N ATOM 593 CA ASN A 45 6.424 10.423 5.148 1.00 0.00 C ATOM 594 C ASN A 45 5.055 9.894 5.578 1.00 0.00 C ATOM 595 O ASN A 45 4.430 10.445 6.484 1.00 0.00 O ATOM 596 CB ASN A 45 6.341 11.949 5.075 1.00 0.00 C ATOM 597 CG ASN A 45 6.812 12.586 6.384 1.00 0.00 C ATOM 598 OD1 ASN A 45 7.418 11.951 7.231 1.00 0.00 O ATOM 599 ND2 ASN A 45 6.499 13.873 6.501 1.00 0.00 N ATOM 0 H ASN A 45 7.633 9.307 3.848 1.00 0.00 H new ATOM 0 HA ASN A 45 7.197 10.138 5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.953 12.311 4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.315 12.252 4.868 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.768 14.389 7.339 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.990 14.344 5.753 1.00 0.00 H new ATOM 605 N GLY A 46 4.629 8.832 4.911 1.00 0.00 N ATOM 606 CA GLY A 46 3.345 8.223 5.215 1.00 0.00 C ATOM 607 C GLY A 46 2.194 9.174 4.881 1.00 0.00 C ATOM 608 O GLY A 46 1.137 9.120 5.507 1.00 0.00 O ATOM 0 H GLY A 46 5.150 8.377 4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.234 7.299 4.648 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.306 7.956 6.271 1.00 0.00 H new ATOM 612 N THR A 47 2.439 10.025 3.894 1.00 0.00 N ATOM 613 CA THR A 47 1.437 10.986 3.469 1.00 0.00 C ATOM 614 C THR A 47 0.530 10.375 2.400 1.00 0.00 C ATOM 615 O THR A 47 -0.660 10.679 2.341 1.00 0.00 O ATOM 616 CB THR A 47 2.162 12.249 3.002 1.00 0.00 C ATOM 617 OG1 THR A 47 1.150 13.253 3.005 1.00 0.00 O ATOM 618 CG2 THR A 47 2.599 12.166 1.538 1.00 0.00 C ATOM 0 H THR A 47 3.317 10.068 3.377 1.00 0.00 H new ATOM 0 HA THR A 47 0.776 11.258 4.292 1.00 0.00 H new ATOM 0 HB THR A 47 3.034 12.420 3.633 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.535 14.106 2.716 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.109 13.088 1.258 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.277 11.323 1.408 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.723 12.028 0.904 1.00 0.00 H new ATOM 626 N LEU A 48 1.128 9.523 1.579 1.00 0.00 N ATOM 627 CA LEU A 48 0.390 8.867 0.514 1.00 0.00 C ATOM 628 C LEU A 48 -0.719 8.006 1.123 1.00 0.00 C ATOM 629 O LEU A 48 -0.499 7.317 2.117 1.00 0.00 O ATOM 630 CB LEU A 48 1.342 8.088 -0.397 1.00 0.00 C ATOM 631 CG LEU A 48 0.683 7.145 -1.406 1.00 0.00 C ATOM 632 CD1 LEU A 48 -0.151 7.926 -2.423 1.00 0.00 C ATOM 633 CD2 LEU A 48 1.726 6.253 -2.083 1.00 0.00 C ATOM 0 H LEU A 48 2.115 9.272 1.631 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.093 9.606 -0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.955 8.803 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.016 7.504 0.230 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.000 6.489 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.608 7.232 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.931 8.482 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.491 8.621 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.232 5.592 -2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.451 6.875 -2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.238 5.656 -1.329 1.00 0.00 H new ATOM 644 N THR A 49 -1.887 8.075 0.501 1.00 0.00 N ATOM 645 CA THR A 49 -3.030 7.311 0.970 1.00 0.00 C ATOM 646 C THR A 49 -3.503 6.340 -0.113 1.00 0.00 C ATOM 647 O THR A 49 -3.295 6.581 -1.301 1.00 0.00 O ATOM 648 CB THR A 49 -4.110 8.301 1.412 1.00 0.00 C ATOM 649 OG1 THR A 49 -4.458 8.993 0.216 1.00 0.00 O ATOM 650 CG2 THR A 49 -3.562 9.395 2.329 1.00 0.00 C ATOM 0 H THR A 49 -2.066 8.648 -0.324 1.00 0.00 H new ATOM 0 HA THR A 49 -2.767 6.690 1.826 1.00 0.00 H new ATOM 0 HB THR A 49 -4.907 7.763 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.155 9.654 0.411 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.369 10.070 2.613 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.137 8.941 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.788 9.955 1.805 1.00 0.00 H new ATOM 658 N LEU A 50 -4.128 5.262 0.336 1.00 0.00 N ATOM 659 CA LEU A 50 -4.632 4.253 -0.581 1.00 0.00 C ATOM 660 C LEU A 50 -5.966 4.722 -1.166 1.00 0.00 C ATOM 661 O LEU A 50 -6.930 4.935 -0.432 1.00 0.00 O ATOM 662 CB LEU A 50 -4.710 2.892 0.113 1.00 0.00 C ATOM 663 CG LEU A 50 -5.237 1.734 -0.739 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.105 1.073 -1.525 1.00 0.00 C ATOM 665 CD2 LEU A 50 -6.004 0.726 0.120 1.00 0.00 C ATOM 0 H LEU A 50 -4.297 5.065 1.322 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.946 4.121 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.714 2.631 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.348 2.990 0.992 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.941 2.138 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.506 0.254 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.641 1.808 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.359 0.685 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.368 -0.086 -0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.342 0.323 0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.850 1.223 0.596 1.00 0.00 H new ATOM 676 N SER A 51 -5.979 4.869 -2.483 1.00 0.00 N ATOM 677 CA SER A 51 -7.178 5.309 -3.175 1.00 0.00 C ATOM 678 C SER A 51 -8.228 4.197 -3.162 1.00 0.00 C ATOM 679 O SER A 51 -9.408 4.455 -2.931 1.00 0.00 O ATOM 680 CB SER A 51 -6.862 5.724 -4.614 1.00 0.00 C ATOM 681 OG SER A 51 -7.449 6.978 -4.949 1.00 0.00 O ATOM 0 H SER A 51 -5.178 4.691 -3.089 1.00 0.00 H new ATOM 0 HA SER A 51 -7.574 6.180 -2.653 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.782 5.783 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 51 -7.225 4.959 -5.300 1.00 0.00 H new ATOM 0 HG SER A 51 -7.223 7.208 -5.874 1.00 0.00 H new ATOM 686 N HIS A 52 -7.760 2.982 -3.410 1.00 0.00 N ATOM 687 CA HIS A 52 -8.644 1.830 -3.429 1.00 0.00 C ATOM 688 C HIS A 52 -7.822 0.556 -3.639 1.00 0.00 C ATOM 689 O HIS A 52 -6.607 0.620 -3.817 1.00 0.00 O ATOM 690 CB HIS A 52 -9.744 2.005 -4.478 1.00 0.00 C ATOM 691 CG HIS A 52 -9.245 1.968 -5.903 1.00 0.00 C ATOM 692 ND1 HIS A 52 -9.247 0.815 -6.669 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.729 2.954 -6.692 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.752 1.107 -7.863 1.00 0.00 C ATOM 695 NE2 HIS A 52 -8.432 2.432 -7.876 1.00 0.00 N ATOM 0 H HIS A 52 -6.780 2.771 -3.599 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.151 1.741 -2.468 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.488 1.220 -4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.249 2.955 -4.305 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.574 -0.103 -6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.586 3.985 -6.403 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.624 0.416 -8.683 1.00 0.00 H new ATOM 703 N PHE A 53 -8.519 -0.571 -3.613 1.00 0.00 N ATOM 704 CA PHE A 53 -7.868 -1.857 -3.799 1.00 0.00 C ATOM 705 C PHE A 53 -8.019 -2.344 -5.241 1.00 0.00 C ATOM 706 O PHE A 53 -8.895 -1.881 -5.969 1.00 0.00 O ATOM 707 CB PHE A 53 -8.565 -2.849 -2.864 1.00 0.00 C ATOM 708 CG PHE A 53 -7.987 -2.878 -1.447 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.975 -1.744 -0.694 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.487 -4.036 -0.940 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.440 -1.771 0.621 1.00 0.00 C ATOM 712 CE2 PHE A 53 -6.952 -4.063 0.375 1.00 0.00 C ATOM 713 CZ PHE A 53 -6.939 -2.930 1.128 1.00 0.00 C ATOM 0 H PHE A 53 -9.527 -0.620 -3.466 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.803 -1.770 -3.582 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.624 -2.598 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.496 -3.848 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.372 -0.824 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.497 -4.936 -1.538 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.431 -0.872 1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.555 -4.983 0.778 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.531 -2.951 2.128 1.00 0.00 H new ATOM 722 N GLY A 54 -7.149 -3.272 -5.612 1.00 0.00 N ATOM 723 CA GLY A 54 -7.173 -3.827 -6.955 1.00 0.00 C ATOM 724 C GLY A 54 -6.424 -2.922 -7.935 1.00 0.00 C ATOM 725 O GLY A 54 -6.475 -1.699 -7.819 1.00 0.00 O ATOM 0 H GLY A 54 -6.423 -3.654 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.720 -4.818 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.205 -3.949 -7.283 1.00 0.00 H new ATOM 729 N LYS A 55 -5.746 -3.559 -8.878 1.00 0.00 N ATOM 730 CA LYS A 55 -4.987 -2.827 -9.879 1.00 0.00 C ATOM 731 C LYS A 55 -5.825 -1.652 -10.387 1.00 0.00 C ATOM 732 O LYS A 55 -6.982 -1.825 -10.763 1.00 0.00 O ATOM 733 CB LYS A 55 -4.513 -3.769 -10.987 1.00 0.00 C ATOM 734 CG LYS A 55 -5.618 -4.003 -12.018 1.00 0.00 C ATOM 735 CD LYS A 55 -5.634 -2.889 -13.066 1.00 0.00 C ATOM 736 CE LYS A 55 -5.487 -3.461 -14.477 1.00 0.00 C ATOM 737 NZ LYS A 55 -5.452 -2.372 -15.478 1.00 0.00 N ATOM 0 H LYS A 55 -5.706 -4.574 -8.971 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.081 -2.408 -9.440 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.636 -3.347 -11.478 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.208 -4.721 -10.554 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.466 -4.965 -12.507 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.585 -4.049 -11.516 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.566 -2.329 -12.992 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.824 -2.187 -12.868 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.574 -4.052 -14.542 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.318 -4.133 -14.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.352 -2.779 -16.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.335 -1.825 -15.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.645 -1.746 -15.282 1.00 0.00 H new ATOM 747 N CYS A 56 -5.205 -0.481 -10.383 1.00 0.00 N ATOM 748 CA CYS A 56 -5.878 0.724 -10.839 1.00 0.00 C ATOM 749 C CYS A 56 -6.673 0.380 -12.100 1.00 0.00 C ATOM 750 O CYS A 56 -7.743 0.940 -12.334 1.00 0.00 O ATOM 751 CB CYS A 56 -4.890 1.866 -11.081 1.00 0.00 C ATOM 752 SG CYS A 56 -4.947 3.207 -9.838 1.00 0.00 S ATOM 0 H CYS A 56 -4.244 -0.341 -10.071 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.559 1.079 -10.066 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.881 1.455 -11.105 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.084 2.293 -12.065 1.00 0.00 H new