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 120:sc= 0.0276 USER MOD Set 1.2: A 33 ASN : amide:sc= -5.69! C(o=-5.7!,f=-11!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 159:sc= -2.45! USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.561 (180deg=-1.14) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.04 K(o=-1,f=-3.8) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 120:sc= -0.627 USER MOD Single : A 31 TYR OH : rot 136:sc= -2.1 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.381 X(o=-0.38,f=-0.33) USER MOD Single : A 44 SER OG : rot -100:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0.0203 X(o=0.02,f=0) USER MOD Single : A 47 THR OG1 : rot -108:sc= 1.02 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0604 USER MOD Single : A 52 HIS : no HE2:sc= 1.24 K(o=1.2,f=-4.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.365 0.971 5.454 1.00 0.00 N ATOM 66 CA VAL A 6 -4.578 -0.207 5.776 1.00 0.00 C ATOM 67 C VAL A 6 -3.517 0.162 6.815 1.00 0.00 C ATOM 68 O VAL A 6 -3.139 1.327 6.933 1.00 0.00 O ATOM 69 CB VAL A 6 -3.983 -0.804 4.499 1.00 0.00 C ATOM 70 CG1 VAL A 6 -5.077 -1.393 3.608 1.00 0.00 C ATOM 71 CG2 VAL A 6 -3.158 0.238 3.740 1.00 0.00 C ATOM 0 HA VAL A 6 -5.209 -0.979 6.216 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.314 -1.615 4.788 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.627 -1.811 2.707 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.603 -2.180 4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.782 -0.609 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.746 -0.212 2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.796 1.079 3.468 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.344 0.589 4.374 1.00 0.00 H new ATOM 81 N ASP A 7 -3.067 -0.851 7.541 1.00 0.00 N ATOM 82 CA ASP A 7 -2.059 -0.647 8.566 1.00 0.00 C ATOM 83 C ASP A 7 -0.690 -0.485 7.902 1.00 0.00 C ATOM 84 O ASP A 7 -0.258 -1.353 7.144 1.00 0.00 O ATOM 85 CB ASP A 7 -1.986 -1.846 9.514 1.00 0.00 C ATOM 86 CG ASP A 7 -1.028 -1.678 10.696 1.00 0.00 C ATOM 87 OD1 ASP A 7 -0.403 -0.622 10.865 1.00 0.00 O ATOM 88 OD2 ASP A 7 -0.936 -2.705 11.471 1.00 0.00 O ATOM 0 H ASP A 7 -3.383 -1.816 7.439 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.329 0.244 9.133 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.985 -2.046 9.901 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.684 -2.724 8.943 1.00 0.00 H new ATOM 93 N CYS A 8 -0.045 0.630 8.212 1.00 0.00 N ATOM 94 CA CYS A 8 1.266 0.916 7.654 1.00 0.00 C ATOM 95 C CYS A 8 1.991 1.875 8.600 1.00 0.00 C ATOM 96 O CYS A 8 2.864 2.631 8.175 1.00 0.00 O ATOM 97 CB CYS A 8 1.167 1.480 6.235 1.00 0.00 C ATOM 98 SG CYS A 8 0.058 0.551 5.115 1.00 0.00 S ATOM 0 H CYS A 8 -0.406 1.346 8.842 1.00 0.00 H new ATOM 0 HA CYS A 8 1.837 -0.009 7.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.820 2.512 6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.165 1.503 5.798 1.00 0.00 H new ATOM 102 N SER A 9 1.603 1.814 9.866 1.00 0.00 N ATOM 103 CA SER A 9 2.206 2.667 10.875 1.00 0.00 C ATOM 104 C SER A 9 3.269 1.888 11.652 1.00 0.00 C ATOM 105 O SER A 9 3.465 2.118 12.845 1.00 0.00 O ATOM 106 CB SER A 9 1.147 3.219 11.832 1.00 0.00 C ATOM 107 OG SER A 9 1.174 4.642 11.894 1.00 0.00 O ATOM 0 H SER A 9 0.878 1.187 10.215 1.00 0.00 H new ATOM 0 HA SER A 9 2.679 3.511 10.372 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.160 2.889 11.510 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.310 2.809 12.829 1.00 0.00 H new ATOM 0 HG SER A 9 0.483 4.956 12.514 1.00 0.00 H new ATOM 112 N GLU A 10 3.929 0.984 10.944 1.00 0.00 N ATOM 113 CA GLU A 10 4.968 0.170 11.552 1.00 0.00 C ATOM 114 C GLU A 10 6.029 -0.200 10.514 1.00 0.00 C ATOM 115 O GLU A 10 6.783 -1.153 10.703 1.00 0.00 O ATOM 116 CB GLU A 10 4.374 -1.083 12.199 1.00 0.00 C ATOM 117 CG GLU A 10 4.054 -2.145 11.145 1.00 0.00 C ATOM 118 CD GLU A 10 2.894 -1.700 10.253 1.00 0.00 C ATOM 119 OE1 GLU A 10 3.122 -1.229 9.129 1.00 0.00 O ATOM 120 OE2 GLU A 10 1.721 -1.858 10.764 1.00 0.00 O ATOM 0 H GLU A 10 3.765 0.797 9.955 1.00 0.00 H new ATOM 0 HA GLU A 10 5.446 0.754 12.339 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.076 -1.488 12.927 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.467 -0.820 12.743 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.936 -2.333 10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.800 -3.085 11.636 1.00 0.00 H new ATOM 126 N TYR A 11 6.054 0.575 9.438 1.00 0.00 N ATOM 127 CA TYR A 11 7.010 0.342 8.370 1.00 0.00 C ATOM 128 C TYR A 11 8.241 1.237 8.530 1.00 0.00 C ATOM 129 O TYR A 11 8.190 2.250 9.226 1.00 0.00 O ATOM 130 CB TYR A 11 6.290 0.711 7.072 1.00 0.00 C ATOM 131 CG TYR A 11 6.114 -0.459 6.103 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.184 -1.442 6.370 1.00 0.00 C ATOM 133 CD2 TYR A 11 6.886 -0.531 4.960 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.019 -2.545 5.458 1.00 0.00 C ATOM 135 CE2 TYR A 11 6.720 -1.634 4.048 1.00 0.00 C ATOM 136 CZ TYR A 11 5.794 -2.586 4.342 1.00 0.00 C ATOM 137 OH TYR A 11 5.638 -3.626 3.481 1.00 0.00 O ATOM 0 H TYR A 11 5.427 1.365 9.284 1.00 0.00 H new ATOM 0 HA TYR A 11 7.351 -0.693 8.379 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.309 1.118 7.316 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.848 1.503 6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.579 -1.385 7.263 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.614 0.239 4.750 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.296 -3.322 5.657 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.317 -1.703 3.151 1.00 0.00 H new ATOM 0 HH TYR A 11 5.984 -3.375 2.599 1.00 0.00 H new ATOM 146 N PRO A 12 9.345 0.820 7.855 1.00 0.00 N ATOM 147 CA PRO A 12 9.320 -0.391 7.053 1.00 0.00 C ATOM 148 C PRO A 12 9.351 -1.637 7.940 1.00 0.00 C ATOM 149 O PRO A 12 9.914 -1.613 9.032 1.00 0.00 O ATOM 150 CB PRO A 12 10.532 -0.283 6.140 1.00 0.00 C ATOM 151 CG PRO A 12 11.445 0.750 6.780 1.00 0.00 C ATOM 152 CD PRO A 12 10.643 1.489 7.839 1.00 0.00 C ATOM 0 HA PRO A 12 8.405 -0.490 6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.036 -1.245 6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.239 0.024 5.136 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.314 0.267 7.227 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.819 1.446 6.029 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.129 1.434 8.813 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.541 2.546 7.593 1.00 0.00 H new ATOM 157 N LYS A 13 8.735 -2.697 7.436 1.00 0.00 N ATOM 158 CA LYS A 13 8.683 -3.950 8.170 1.00 0.00 C ATOM 159 C LYS A 13 9.755 -4.899 7.626 1.00 0.00 C ATOM 160 O LYS A 13 10.086 -4.854 6.442 1.00 0.00 O ATOM 161 CB LYS A 13 7.270 -4.535 8.134 1.00 0.00 C ATOM 162 CG LYS A 13 6.280 -3.621 8.859 1.00 0.00 C ATOM 163 CD LYS A 13 4.836 -4.026 8.556 1.00 0.00 C ATOM 164 CE LYS A 13 4.518 -5.403 9.141 1.00 0.00 C ATOM 165 NZ LYS A 13 4.309 -5.308 10.603 1.00 0.00 N ATOM 0 H LYS A 13 8.268 -2.714 6.529 1.00 0.00 H new ATOM 0 HA LYS A 13 8.907 -3.783 9.224 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.955 -4.671 7.099 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.269 -5.521 8.599 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.457 -3.668 9.934 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.443 -2.587 8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.152 -3.285 8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.677 -4.040 7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.625 -5.810 8.666 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.335 -6.093 8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.415 -6.250 11.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.012 -4.661 11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.353 -4.946 10.794 1.00 0.00 H new ATOM 175 N ASP A 14 10.267 -5.735 8.517 1.00 0.00 N ATOM 176 CA ASP A 14 11.294 -6.691 8.142 1.00 0.00 C ATOM 177 C ASP A 14 10.630 -7.951 7.580 1.00 0.00 C ATOM 178 O ASP A 14 10.929 -9.061 8.016 1.00 0.00 O ATOM 179 CB ASP A 14 12.135 -7.101 9.353 1.00 0.00 C ATOM 180 CG ASP A 14 12.904 -5.960 10.022 1.00 0.00 C ATOM 181 OD1 ASP A 14 13.937 -5.502 9.512 1.00 0.00 O ATOM 182 OD2 ASP A 14 12.394 -5.533 11.127 1.00 0.00 O ATOM 0 H ASP A 14 9.989 -5.770 9.498 1.00 0.00 H new ATOM 0 HA ASP A 14 11.938 -6.220 7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.480 -7.560 10.093 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.847 -7.865 9.040 1.00 0.00 H new ATOM 187 N ALA A 15 9.742 -7.735 6.620 1.00 0.00 N ATOM 188 CA ALA A 15 9.034 -8.838 5.995 1.00 0.00 C ATOM 189 C ALA A 15 8.010 -8.284 5.003 1.00 0.00 C ATOM 190 O ALA A 15 7.614 -7.123 5.096 1.00 0.00 O ATOM 191 CB ALA A 15 8.388 -9.709 7.074 1.00 0.00 C ATOM 0 H ALA A 15 9.497 -6.812 6.260 1.00 0.00 H new ATOM 0 HA ALA A 15 9.725 -9.470 5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.857 -10.537 6.604 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.160 -10.102 7.735 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.686 -9.110 7.653 1.00 0.00 H new ATOM 197 N CYS A 16 7.610 -9.140 4.073 1.00 0.00 N ATOM 198 CA CYS A 16 6.639 -8.750 3.065 1.00 0.00 C ATOM 199 C CYS A 16 5.565 -9.836 2.986 1.00 0.00 C ATOM 200 O CYS A 16 5.696 -10.890 3.609 1.00 0.00 O ATOM 201 CB CYS A 16 7.301 -8.503 1.708 1.00 0.00 C ATOM 202 SG CYS A 16 6.328 -7.467 0.556 1.00 0.00 S ATOM 0 H CYS A 16 7.941 -10.102 3.997 1.00 0.00 H new ATOM 0 HA CYS A 16 6.177 -7.804 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.268 -8.028 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.495 -9.465 1.234 1.00 0.00 H new ATOM 206 N THR A 17 4.528 -9.544 2.215 1.00 0.00 N ATOM 207 CA THR A 17 3.432 -10.483 2.047 1.00 0.00 C ATOM 208 C THR A 17 3.625 -11.304 0.771 1.00 0.00 C ATOM 209 O THR A 17 4.157 -10.805 -0.219 1.00 0.00 O ATOM 210 CB THR A 17 2.123 -9.692 2.069 1.00 0.00 C ATOM 211 OG1 THR A 17 2.266 -8.754 1.005 1.00 0.00 O ATOM 212 CG2 THR A 17 1.987 -8.819 3.319 1.00 0.00 C ATOM 0 H THR A 17 4.424 -8.670 1.699 1.00 0.00 H new ATOM 0 HA THR A 17 3.403 -11.207 2.861 1.00 0.00 H new ATOM 0 HB THR A 17 1.281 -10.382 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.554 -8.896 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.041 -8.279 3.285 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.013 -9.450 4.208 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.810 -8.106 3.356 1.00 0.00 H new ATOM 220 N LEU A 18 3.181 -12.552 0.835 1.00 0.00 N ATOM 221 CA LEU A 18 3.298 -13.447 -0.304 1.00 0.00 C ATOM 222 C LEU A 18 2.012 -13.382 -1.132 1.00 0.00 C ATOM 223 O LEU A 18 1.978 -13.853 -2.267 1.00 0.00 O ATOM 224 CB LEU A 18 3.660 -14.859 0.160 1.00 0.00 C ATOM 225 CG LEU A 18 2.695 -15.507 1.156 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.150 -16.828 0.610 1.00 0.00 C ATOM 227 CD2 LEU A 18 3.355 -15.680 2.525 1.00 0.00 C ATOM 0 H LEU A 18 2.740 -12.964 1.658 1.00 0.00 H new ATOM 0 HA LEU A 18 4.113 -13.131 -0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.730 -15.501 -0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.651 -14.828 0.613 1.00 0.00 H new ATOM 0 HG LEU A 18 1.844 -14.840 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.467 -17.268 1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.618 -16.644 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.976 -17.515 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.648 -16.142 3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.235 -16.316 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.653 -14.705 2.911 1.00 0.00 H new ATOM 238 N GLU A 19 0.988 -12.795 -0.531 1.00 0.00 N ATOM 239 CA GLU A 19 -0.296 -12.663 -1.198 1.00 0.00 C ATOM 240 C GLU A 19 -0.212 -11.612 -2.307 1.00 0.00 C ATOM 241 O GLU A 19 0.623 -10.711 -2.250 1.00 0.00 O ATOM 242 CB GLU A 19 -1.400 -12.318 -0.198 1.00 0.00 C ATOM 243 CG GLU A 19 -2.132 -13.579 0.267 1.00 0.00 C ATOM 244 CD GLU A 19 -1.338 -14.304 1.355 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.176 -13.954 1.612 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.969 -15.263 1.944 1.00 0.00 O ATOM 0 H GLU A 19 1.021 -12.405 0.411 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.549 -13.622 -1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.969 -11.805 0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.110 -11.630 -0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.118 -13.312 0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.288 -14.247 -0.580 1.00 0.00 H new ATOM 252 N TYR A 20 -1.089 -11.762 -3.288 1.00 0.00 N ATOM 253 CA TYR A 20 -1.124 -10.837 -4.408 1.00 0.00 C ATOM 254 C TYR A 20 -2.355 -9.932 -4.333 1.00 0.00 C ATOM 255 O TYR A 20 -3.465 -10.361 -4.644 1.00 0.00 O ATOM 256 CB TYR A 20 -1.218 -11.702 -5.667 1.00 0.00 C ATOM 257 CG TYR A 20 -0.731 -11.005 -6.939 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.882 -9.641 -7.080 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.139 -11.741 -7.945 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.423 -8.984 -8.277 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.320 -11.086 -9.142 1.00 0.00 C ATOM 262 CZ TYR A 20 0.154 -9.740 -9.249 1.00 0.00 C ATOM 263 OH TYR A 20 0.588 -9.120 -10.379 1.00 0.00 O ATOM 0 H TYR A 20 -1.781 -12.510 -3.331 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.241 -10.197 -4.405 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.634 -12.610 -5.516 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.254 -12.009 -5.808 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.345 -9.065 -6.292 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.020 -12.809 -7.834 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.534 -7.917 -8.400 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.785 -11.650 -9.937 1.00 0.00 H new ATOM 0 HH TYR A 20 0.980 -9.782 -10.986 1.00 0.00 H new ATOM 272 N ARG A 21 -2.117 -8.696 -3.918 1.00 0.00 N ATOM 273 CA ARG A 21 -3.192 -7.727 -3.798 1.00 0.00 C ATOM 274 C ARG A 21 -2.789 -6.402 -4.449 1.00 0.00 C ATOM 275 O ARG A 21 -2.128 -5.575 -3.821 1.00 0.00 O ATOM 276 CB ARG A 21 -3.549 -7.479 -2.332 1.00 0.00 C ATOM 277 CG ARG A 21 -4.419 -8.610 -1.780 1.00 0.00 C ATOM 278 CD ARG A 21 -5.821 -8.572 -2.390 1.00 0.00 C ATOM 279 NE ARG A 21 -5.861 -9.394 -3.619 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.785 -9.263 -4.580 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.751 -8.342 -4.461 1.00 0.00 N ATOM 282 NH2 ARG A 21 -6.743 -10.053 -5.663 1.00 0.00 N ATOM 0 H ARG A 21 -1.195 -8.344 -3.661 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.064 -8.136 -4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.637 -7.396 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.077 -6.530 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.951 -9.571 -1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.488 -8.524 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.550 -8.944 -1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.098 -7.544 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.140 -10.105 -3.742 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.783 -7.740 -3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.454 -8.243 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.007 -10.754 -5.755 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.447 -9.953 -6.395 1.00 0.00 H new ATOM 293 N PRO A 22 -3.212 -6.238 -5.731 1.00 0.00 N ATOM 294 CA PRO A 22 -2.901 -5.028 -6.473 1.00 0.00 C ATOM 295 C PRO A 22 -3.767 -3.858 -6.001 1.00 0.00 C ATOM 296 O PRO A 22 -4.985 -3.987 -5.890 1.00 0.00 O ATOM 297 CB PRO A 22 -3.135 -5.390 -7.930 1.00 0.00 C ATOM 298 CG PRO A 22 -4.009 -6.633 -7.916 1.00 0.00 C ATOM 299 CD PRO A 22 -3.996 -7.197 -6.504 1.00 0.00 C ATOM 0 HA PRO A 22 -1.876 -4.692 -6.319 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.625 -4.574 -8.461 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.192 -5.582 -8.441 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.027 -6.387 -8.219 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.634 -7.371 -8.625 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.006 -7.294 -6.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.546 -8.189 -6.478 1.00 0.00 H new ATOM 304 N LEU A 23 -3.103 -2.742 -5.735 1.00 0.00 N ATOM 305 CA LEU A 23 -3.796 -1.550 -5.278 1.00 0.00 C ATOM 306 C LEU A 23 -3.202 -0.323 -5.971 1.00 0.00 C ATOM 307 O LEU A 23 -2.094 -0.380 -6.502 1.00 0.00 O ATOM 308 CB LEU A 23 -3.769 -1.467 -3.750 1.00 0.00 C ATOM 309 CG LEU A 23 -2.387 -1.310 -3.112 1.00 0.00 C ATOM 310 CD1 LEU A 23 -2.428 -0.308 -1.956 1.00 0.00 C ATOM 311 CD2 LEU A 23 -1.825 -2.664 -2.677 1.00 0.00 C ATOM 0 H LEU A 23 -2.092 -2.639 -5.827 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.850 -1.593 -5.553 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.388 -0.625 -3.440 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.233 -2.368 -3.349 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.708 -0.908 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.433 -0.215 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.754 0.663 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.126 -0.658 -1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.842 -2.522 -2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.496 -3.119 -1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.736 -3.317 -3.545 1.00 0.00 H new ATOM 322 N CYS A 24 -3.966 0.760 -5.944 1.00 0.00 N ATOM 323 CA CYS A 24 -3.529 1.999 -6.564 1.00 0.00 C ATOM 324 C CYS A 24 -3.415 3.067 -5.474 1.00 0.00 C ATOM 325 O CYS A 24 -4.271 3.155 -4.595 1.00 0.00 O ATOM 326 CB CYS A 24 -4.471 2.431 -7.690 1.00 0.00 C ATOM 327 SG CYS A 24 -4.167 4.114 -8.341 1.00 0.00 S ATOM 0 H CYS A 24 -4.884 0.805 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.555 1.852 -7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.385 1.718 -8.510 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.497 2.377 -7.327 1.00 0.00 H new ATOM 331 N GLY A 25 -2.351 3.851 -5.567 1.00 0.00 N ATOM 332 CA GLY A 25 -2.114 4.909 -4.601 1.00 0.00 C ATOM 333 C GLY A 25 -2.739 6.226 -5.065 1.00 0.00 C ATOM 334 O GLY A 25 -3.363 6.282 -6.123 1.00 0.00 O ATOM 0 H GLY A 25 -1.643 3.774 -6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.532 4.625 -3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.042 5.042 -4.458 1.00 0.00 H new ATOM 338 N SER A 26 -2.549 7.254 -4.250 1.00 0.00 N ATOM 339 CA SER A 26 -3.087 8.567 -4.563 1.00 0.00 C ATOM 340 C SER A 26 -2.288 9.200 -5.703 1.00 0.00 C ATOM 341 O SER A 26 -2.834 9.961 -6.501 1.00 0.00 O ATOM 342 CB SER A 26 -3.070 9.477 -3.334 1.00 0.00 C ATOM 343 OG SER A 26 -3.139 10.855 -3.688 1.00 0.00 O ATOM 0 H SER A 26 -2.030 7.204 -3.373 1.00 0.00 H new ATOM 0 HA SER A 26 -4.124 8.446 -4.877 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.910 9.227 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.161 9.295 -2.761 1.00 0.00 H new ATOM 0 HG SER A 26 -3.127 11.403 -2.875 1.00 0.00 H new ATOM 348 N ASP A 27 -1.006 8.865 -5.743 1.00 0.00 N ATOM 349 CA ASP A 27 -0.126 9.392 -6.772 1.00 0.00 C ATOM 350 C ASP A 27 -0.179 8.479 -7.999 1.00 0.00 C ATOM 351 O ASP A 27 0.670 8.574 -8.884 1.00 0.00 O ATOM 352 CB ASP A 27 1.322 9.445 -6.283 1.00 0.00 C ATOM 353 CG ASP A 27 1.525 10.133 -4.931 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.746 9.929 -3.989 1.00 0.00 O ATOM 355 OD2 ASP A 27 2.546 10.917 -4.867 1.00 0.00 O ATOM 0 H ASP A 27 -0.556 8.235 -5.079 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.460 10.400 -7.019 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.704 8.426 -6.216 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.923 9.963 -7.031 1.00 0.00 H new ATOM 360 N ASN A 28 -1.183 7.614 -8.011 1.00 0.00 N ATOM 361 CA ASN A 28 -1.357 6.685 -9.114 1.00 0.00 C ATOM 362 C ASN A 28 -0.231 5.649 -9.085 1.00 0.00 C ATOM 363 O ASN A 28 0.338 5.317 -10.123 1.00 0.00 O ATOM 364 CB ASN A 28 -1.297 7.411 -10.460 1.00 0.00 C ATOM 365 CG ASN A 28 -1.823 6.519 -11.586 1.00 0.00 C ATOM 366 OD1 ASN A 28 -2.115 5.349 -11.403 1.00 0.00 O ATOM 367 ND2 ASN A 28 -1.927 7.136 -12.761 1.00 0.00 N ATOM 0 H ASN A 28 -1.884 7.537 -7.274 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.331 6.209 -9.004 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.887 8.326 -10.410 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.269 7.705 -10.674 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.268 6.627 -13.576 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.666 8.118 -12.846 1.00 0.00 H new ATOM 373 N LYS A 29 0.056 5.168 -7.884 1.00 0.00 N ATOM 374 CA LYS A 29 1.103 4.177 -7.707 1.00 0.00 C ATOM 375 C LYS A 29 0.469 2.796 -7.529 1.00 0.00 C ATOM 376 O LYS A 29 -0.128 2.513 -6.492 1.00 0.00 O ATOM 377 CB LYS A 29 2.033 4.578 -6.559 1.00 0.00 C ATOM 378 CG LYS A 29 3.339 5.171 -7.092 1.00 0.00 C ATOM 379 CD LYS A 29 4.506 4.854 -6.157 1.00 0.00 C ATOM 380 CE LYS A 29 5.718 5.732 -6.475 1.00 0.00 C ATOM 381 NZ LYS A 29 6.899 4.896 -6.785 1.00 0.00 N ATOM 0 H LYS A 29 -0.418 5.446 -7.025 1.00 0.00 H new ATOM 0 HA LYS A 29 1.733 4.127 -8.595 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.534 5.306 -5.919 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.251 3.707 -5.941 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.545 4.772 -8.085 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.236 6.251 -7.198 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.201 5.011 -5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.779 3.803 -6.253 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.492 6.380 -7.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.937 6.380 -5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.712 5.509 -6.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.124 4.295 -5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.693 4.296 -7.609 1.00 0.00 H new ATOM 391 N THR A 30 0.619 1.974 -8.557 1.00 0.00 N ATOM 392 CA THR A 30 0.069 0.630 -8.528 1.00 0.00 C ATOM 393 C THR A 30 1.030 -0.326 -7.818 1.00 0.00 C ATOM 394 O THR A 30 2.133 -0.574 -8.302 1.00 0.00 O ATOM 395 CB THR A 30 -0.247 0.216 -9.967 1.00 0.00 C ATOM 396 OG1 THR A 30 -1.353 1.039 -10.329 1.00 0.00 O ATOM 397 CG2 THR A 30 -0.796 -1.209 -10.059 1.00 0.00 C ATOM 0 H THR A 30 1.114 2.213 -9.416 1.00 0.00 H new ATOM 0 HA THR A 30 -0.857 0.595 -7.954 1.00 0.00 H new ATOM 0 HB THR A 30 0.654 0.297 -10.575 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.110 1.592 -11.101 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.004 -1.452 -11.101 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.060 -1.909 -9.663 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.716 -1.283 -9.479 1.00 0.00 H new ATOM 405 N TYR A 31 0.577 -0.835 -6.682 1.00 0.00 N ATOM 406 CA TYR A 31 1.382 -1.757 -5.901 1.00 0.00 C ATOM 407 C TYR A 31 0.865 -3.190 -6.038 1.00 0.00 C ATOM 408 O TYR A 31 -0.262 -3.407 -6.485 1.00 0.00 O ATOM 409 CB TYR A 31 1.238 -1.313 -4.444 1.00 0.00 C ATOM 410 CG TYR A 31 1.659 0.136 -4.190 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.970 0.519 -4.390 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.728 1.060 -3.762 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.366 1.883 -4.151 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.123 2.424 -3.523 1.00 0.00 C ATOM 415 CZ TYR A 31 2.423 2.768 -3.730 1.00 0.00 C ATOM 416 OH TYR A 31 2.797 4.056 -3.505 1.00 0.00 O ATOM 0 H TYR A 31 -0.338 -0.626 -6.284 1.00 0.00 H new ATOM 0 HA TYR A 31 2.417 -1.745 -6.242 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.199 -1.438 -4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.837 -1.970 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.699 -0.204 -4.726 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.298 0.760 -3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.388 2.196 -4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.404 3.157 -3.187 1.00 0.00 H new ATOM 0 HH TYR A 31 2.129 4.662 -3.887 1.00 0.00 H new ATOM 425 N GLY A 32 1.710 -4.131 -5.647 1.00 0.00 N ATOM 426 CA GLY A 32 1.351 -5.538 -5.720 1.00 0.00 C ATOM 427 C GLY A 32 0.630 -5.987 -4.448 1.00 0.00 C ATOM 428 O GLY A 32 -0.233 -6.863 -4.496 1.00 0.00 O ATOM 0 H GLY A 32 2.643 -3.948 -5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.710 -5.709 -6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.249 -6.139 -5.865 1.00 0.00 H new ATOM 432 N ASN A 33 1.010 -5.368 -3.340 1.00 0.00 N ATOM 433 CA ASN A 33 0.411 -5.693 -2.057 1.00 0.00 C ATOM 434 C ASN A 33 0.545 -4.494 -1.117 1.00 0.00 C ATOM 435 O ASN A 33 1.120 -3.471 -1.488 1.00 0.00 O ATOM 436 CB ASN A 33 1.116 -6.885 -1.406 1.00 0.00 C ATOM 437 CG ASN A 33 2.536 -7.047 -1.951 1.00 0.00 C ATOM 438 OD1 ASN A 33 3.178 -6.099 -2.375 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.991 -8.297 -1.917 1.00 0.00 N ATOM 0 H ASN A 33 1.726 -4.642 -3.304 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.636 -5.942 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.151 -6.745 -0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.545 -7.795 -1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.929 -8.508 -2.259 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.402 -9.044 -1.549 1.00 0.00 H new ATOM 445 N LYS A 34 0.005 -4.659 0.082 1.00 0.00 N ATOM 446 CA LYS A 34 0.058 -3.602 1.077 1.00 0.00 C ATOM 447 C LYS A 34 1.495 -3.451 1.580 1.00 0.00 C ATOM 448 O LYS A 34 1.843 -2.437 2.183 1.00 0.00 O ATOM 449 CB LYS A 34 -0.958 -3.863 2.190 1.00 0.00 C ATOM 450 CG LYS A 34 -0.357 -3.563 3.564 1.00 0.00 C ATOM 451 CD LYS A 34 -1.327 -3.947 4.684 1.00 0.00 C ATOM 452 CE LYS A 34 -0.570 -4.322 5.960 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.498 -4.886 6.965 1.00 0.00 N ATOM 0 H LYS A 34 -0.471 -5.508 0.386 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.227 -2.648 0.634 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.841 -3.244 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.286 -4.902 2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.577 -4.112 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.115 -2.503 3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.001 -3.115 4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.945 -4.786 4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.209 -5.048 5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.074 -3.441 6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.969 -5.135 7.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.226 -4.182 7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.952 -5.738 6.579 1.00 0.00 H new ATOM 463 N CYS A 35 2.291 -4.476 1.313 1.00 0.00 N ATOM 464 CA CYS A 35 3.683 -4.469 1.731 1.00 0.00 C ATOM 465 C CYS A 35 4.437 -3.448 0.877 1.00 0.00 C ATOM 466 O CYS A 35 5.138 -2.587 1.407 1.00 0.00 O ATOM 467 CB CYS A 35 4.308 -5.863 1.637 1.00 0.00 C ATOM 468 SG CYS A 35 4.752 -6.392 -0.059 1.00 0.00 S ATOM 0 H CYS A 35 1.999 -5.316 0.813 1.00 0.00 H new ATOM 0 HA CYS A 35 3.748 -4.182 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.205 -5.886 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.611 -6.588 2.058 1.00 0.00 H new ATOM 472 N ASN A 36 4.267 -3.576 -0.431 1.00 0.00 N ATOM 473 CA ASN A 36 4.922 -2.674 -1.362 1.00 0.00 C ATOM 474 C ASN A 36 4.377 -1.258 -1.164 1.00 0.00 C ATOM 475 O ASN A 36 5.135 -0.290 -1.176 1.00 0.00 O ATOM 476 CB ASN A 36 4.651 -3.085 -2.811 1.00 0.00 C ATOM 477 CG ASN A 36 5.949 -3.469 -3.524 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.412 -2.796 -4.429 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.507 -4.586 -3.067 1.00 0.00 N ATOM 0 H ASN A 36 3.685 -4.291 -0.868 1.00 0.00 H new ATOM 0 HA ASN A 36 5.994 -2.713 -1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.958 -3.927 -2.831 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.170 -2.264 -3.342 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.376 -4.927 -3.478 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.066 -5.102 -2.305 1.00 0.00 H new ATOM 485 N PHE A 37 3.066 -1.182 -0.984 1.00 0.00 N ATOM 486 CA PHE A 37 2.411 0.099 -0.782 1.00 0.00 C ATOM 487 C PHE A 37 2.920 0.782 0.489 1.00 0.00 C ATOM 488 O PHE A 37 3.290 1.954 0.463 1.00 0.00 O ATOM 489 CB PHE A 37 0.915 -0.183 -0.632 1.00 0.00 C ATOM 490 CG PHE A 37 0.136 0.943 0.052 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.022 0.965 1.407 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.443 1.921 -0.694 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.701 2.010 2.042 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.166 2.965 -0.060 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.280 2.987 1.296 1.00 0.00 C ATOM 0 H PHE A 37 2.440 -1.987 -0.974 1.00 0.00 H new ATOM 0 HA PHE A 37 2.618 0.760 -1.624 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.488 -0.359 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.784 -1.101 -0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.481 0.188 2.000 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.353 1.904 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.791 2.028 3.118 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.625 3.742 -0.653 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.831 3.781 1.779 1.00 0.00 H new ATOM 504 N CYS A 38 2.922 0.018 1.572 1.00 0.00 N ATOM 505 CA CYS A 38 3.379 0.534 2.851 1.00 0.00 C ATOM 506 C CYS A 38 4.806 1.059 2.674 1.00 0.00 C ATOM 507 O CYS A 38 5.115 2.176 3.085 1.00 0.00 O ATOM 508 CB CYS A 38 3.293 -0.524 3.952 1.00 0.00 C ATOM 509 SG CYS A 38 1.619 -0.774 4.647 1.00 0.00 S ATOM 0 H CYS A 38 2.614 -0.954 1.590 1.00 0.00 H new ATOM 0 HA CYS A 38 2.729 1.349 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.651 -1.473 3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.968 -0.243 4.760 1.00 0.00 H new ATOM 513 N ASN A 39 5.637 0.227 2.063 1.00 0.00 N ATOM 514 CA ASN A 39 7.023 0.593 1.827 1.00 0.00 C ATOM 515 C ASN A 39 7.073 1.871 0.986 1.00 0.00 C ATOM 516 O ASN A 39 7.989 2.678 1.131 1.00 0.00 O ATOM 517 CB ASN A 39 7.761 -0.506 1.061 1.00 0.00 C ATOM 518 CG ASN A 39 9.123 -0.796 1.693 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.905 0.096 1.983 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.365 -2.089 1.889 1.00 0.00 N ATOM 0 H ASN A 39 5.377 -0.699 1.724 1.00 0.00 H new ATOM 0 HA ASN A 39 7.502 0.741 2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.159 -1.415 1.053 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.895 -0.203 0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.248 -2.385 2.305 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.668 -2.784 1.624 1.00 0.00 H new ATOM 526 N ALA A 40 6.076 2.014 0.126 1.00 0.00 N ATOM 527 CA ALA A 40 5.995 3.179 -0.738 1.00 0.00 C ATOM 528 C ALA A 40 5.558 4.392 0.087 1.00 0.00 C ATOM 529 O ALA A 40 5.947 5.520 -0.208 1.00 0.00 O ATOM 530 CB ALA A 40 5.039 2.889 -1.898 1.00 0.00 C ATOM 0 H ALA A 40 5.317 1.342 0.009 1.00 0.00 H new ATOM 0 HA ALA A 40 6.971 3.406 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.978 3.763 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.409 2.038 -2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.049 2.659 -1.505 1.00 0.00 H new ATOM 536 N VAL A 41 4.757 4.116 1.105 1.00 0.00 N ATOM 537 CA VAL A 41 4.263 5.170 1.975 1.00 0.00 C ATOM 538 C VAL A 41 5.425 5.737 2.793 1.00 0.00 C ATOM 539 O VAL A 41 5.707 6.933 2.730 1.00 0.00 O ATOM 540 CB VAL A 41 3.123 4.639 2.848 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.745 5.650 3.932 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.908 4.269 1.994 1.00 0.00 C ATOM 0 H VAL A 41 4.438 3.178 1.347 1.00 0.00 H new ATOM 0 HA VAL A 41 3.849 5.988 1.385 1.00 0.00 H new ATOM 0 HB VAL A 41 3.473 3.734 3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.933 5.248 4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.610 5.843 4.567 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.423 6.581 3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.112 3.894 2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.557 5.151 1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.189 3.497 1.277 1.00 0.00 H new ATOM 552 N VAL A 42 6.068 4.853 3.540 1.00 0.00 N ATOM 553 CA VAL A 42 7.195 5.250 4.369 1.00 0.00 C ATOM 554 C VAL A 42 8.246 5.938 3.496 1.00 0.00 C ATOM 555 O VAL A 42 8.871 6.909 3.920 1.00 0.00 O ATOM 556 CB VAL A 42 7.743 4.037 5.121 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.086 3.903 6.498 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.568 2.757 4.303 1.00 0.00 C ATOM 0 H VAL A 42 5.831 3.862 3.589 1.00 0.00 H new ATOM 0 HA VAL A 42 6.880 5.969 5.125 1.00 0.00 H new ATOM 0 HB VAL A 42 8.811 4.192 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.493 3.033 7.012 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.287 4.799 7.086 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.009 3.782 6.377 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.967 1.910 4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.509 2.594 4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.104 2.853 3.359 1.00 0.00 H new ATOM 568 N GLU A 43 8.410 5.407 2.293 1.00 0.00 N ATOM 569 CA GLU A 43 9.375 5.959 1.357 1.00 0.00 C ATOM 570 C GLU A 43 8.958 7.368 0.933 1.00 0.00 C ATOM 571 O GLU A 43 9.807 8.209 0.637 1.00 0.00 O ATOM 572 CB GLU A 43 9.541 5.047 0.140 1.00 0.00 C ATOM 573 CG GLU A 43 10.755 4.130 0.304 1.00 0.00 C ATOM 574 CD GLU A 43 11.536 4.014 -1.007 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.297 4.929 -1.358 1.00 0.00 O ATOM 576 OE2 GLU A 43 11.331 2.927 -1.669 1.00 0.00 O ATOM 0 H GLU A 43 7.891 4.601 1.945 1.00 0.00 H new ATOM 0 HA GLU A 43 10.341 6.023 1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.642 4.446 0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.656 5.652 -0.759 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.406 4.520 1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.428 3.141 0.625 1.00 0.00 H new ATOM 582 N SER A 44 7.651 7.585 0.916 1.00 0.00 N ATOM 583 CA SER A 44 7.111 8.878 0.533 1.00 0.00 C ATOM 584 C SER A 44 7.022 9.792 1.758 1.00 0.00 C ATOM 585 O SER A 44 6.361 10.829 1.716 1.00 0.00 O ATOM 586 CB SER A 44 5.735 8.729 -0.120 1.00 0.00 C ATOM 587 OG SER A 44 5.671 9.381 -1.385 1.00 0.00 O ATOM 0 H SER A 44 6.950 6.886 1.162 1.00 0.00 H new ATOM 0 HA SER A 44 7.783 9.326 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.506 7.671 -0.246 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.973 9.144 0.540 1.00 0.00 H new ATOM 0 HG SER A 44 5.219 10.245 -1.285 1.00 0.00 H new ATOM 592 N ASN A 45 7.696 9.373 2.818 1.00 0.00 N ATOM 593 CA ASN A 45 7.701 10.141 4.053 1.00 0.00 C ATOM 594 C ASN A 45 6.352 9.976 4.755 1.00 0.00 C ATOM 595 O ASN A 45 6.102 10.606 5.782 1.00 0.00 O ATOM 596 CB ASN A 45 7.911 11.630 3.774 1.00 0.00 C ATOM 597 CG ASN A 45 9.095 12.176 4.572 1.00 0.00 C ATOM 598 OD1 ASN A 45 10.082 12.643 4.028 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.945 12.090 5.891 1.00 0.00 N ATOM 0 H ASN A 45 8.242 8.512 2.848 1.00 0.00 H new ATOM 0 HA ASN A 45 8.516 9.773 4.677 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.084 11.783 2.709 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.008 12.183 4.033 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.682 12.426 6.511 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.093 11.688 6.282 1.00 0.00 H new ATOM 605 N GLY A 46 5.518 9.126 4.175 1.00 0.00 N ATOM 606 CA GLY A 46 4.200 8.872 4.732 1.00 0.00 C ATOM 607 C GLY A 46 3.159 9.820 4.136 1.00 0.00 C ATOM 608 O GLY A 46 2.176 10.160 4.792 1.00 0.00 O ATOM 0 H GLY A 46 5.729 8.604 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.911 7.840 4.535 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.230 8.994 5.815 1.00 0.00 H new ATOM 612 N THR A 47 3.410 10.221 2.899 1.00 0.00 N ATOM 613 CA THR A 47 2.507 11.125 2.206 1.00 0.00 C ATOM 614 C THR A 47 1.632 10.349 1.219 1.00 0.00 C ATOM 615 O THR A 47 0.509 10.759 0.925 1.00 0.00 O ATOM 616 CB THR A 47 3.347 12.219 1.545 1.00 0.00 C ATOM 617 OG1 THR A 47 4.195 11.509 0.645 1.00 0.00 O ATOM 618 CG2 THR A 47 4.317 12.884 2.524 1.00 0.00 C ATOM 0 H THR A 47 4.226 9.936 2.358 1.00 0.00 H new ATOM 0 HA THR A 47 1.815 11.603 2.900 1.00 0.00 H new ATOM 0 HB THR A 47 2.688 12.974 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.113 11.515 0.987 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.889 13.653 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.756 13.339 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.999 12.135 2.926 1.00 0.00 H new ATOM 626 N LEU A 48 2.178 9.245 0.734 1.00 0.00 N ATOM 627 CA LEU A 48 1.461 8.410 -0.215 1.00 0.00 C ATOM 628 C LEU A 48 0.297 7.720 0.499 1.00 0.00 C ATOM 629 O LEU A 48 0.496 7.048 1.510 1.00 0.00 O ATOM 630 CB LEU A 48 2.421 7.439 -0.907 1.00 0.00 C ATOM 631 CG LEU A 48 1.843 6.647 -2.081 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.630 5.823 -1.641 1.00 0.00 C ATOM 633 CD2 LEU A 48 1.514 7.569 -3.257 1.00 0.00 C ATOM 0 H LEU A 48 3.109 8.908 0.980 1.00 0.00 H new ATOM 0 HA LEU A 48 1.032 9.019 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.282 8.004 -1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.789 6.732 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 48 2.602 5.945 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.238 5.269 -2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.929 5.123 -0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.142 6.489 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.105 6.980 -4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.781 8.312 -2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.422 8.073 -3.589 1.00 0.00 H new ATOM 644 N THR A 49 -0.890 7.908 -0.056 1.00 0.00 N ATOM 645 CA THR A 49 -2.086 7.312 0.514 1.00 0.00 C ATOM 646 C THR A 49 -2.721 6.335 -0.477 1.00 0.00 C ATOM 647 O THR A 49 -2.487 6.428 -1.682 1.00 0.00 O ATOM 648 CB THR A 49 -3.025 8.444 0.936 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.349 9.101 -0.286 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.312 9.520 1.759 1.00 0.00 C ATOM 0 H THR A 49 -1.050 8.465 -0.895 1.00 0.00 H new ATOM 0 HA THR A 49 -1.848 6.721 1.398 1.00 0.00 H new ATOM 0 HB THR A 49 -3.852 8.032 1.514 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.956 9.848 -0.105 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.023 10.300 2.033 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.899 9.072 2.663 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.506 9.955 1.168 1.00 0.00 H new ATOM 658 N LEU A 50 -3.512 5.421 0.065 1.00 0.00 N ATOM 659 CA LEU A 50 -4.181 4.427 -0.758 1.00 0.00 C ATOM 660 C LEU A 50 -5.445 5.042 -1.364 1.00 0.00 C ATOM 661 O LEU A 50 -6.342 5.469 -0.638 1.00 0.00 O ATOM 662 CB LEU A 50 -4.443 3.153 0.048 1.00 0.00 C ATOM 663 CG LEU A 50 -4.984 1.960 -0.743 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.647 0.641 -0.042 1.00 0.00 C ATOM 665 CD2 LEU A 50 -6.484 2.107 -1.000 1.00 0.00 C ATOM 0 H LEU A 50 -3.705 5.348 1.064 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.542 4.126 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.512 2.853 0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.151 3.388 0.843 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.493 1.943 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.042 -0.192 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.565 0.541 0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.093 0.633 0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.843 1.246 -1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -7.012 2.163 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.668 3.017 -1.571 1.00 0.00 H new ATOM 676 N SER A 51 -5.476 5.067 -2.688 1.00 0.00 N ATOM 677 CA SER A 51 -6.614 5.623 -3.400 1.00 0.00 C ATOM 678 C SER A 51 -7.750 4.599 -3.448 1.00 0.00 C ATOM 679 O SER A 51 -8.908 4.940 -3.210 1.00 0.00 O ATOM 680 CB SER A 51 -6.223 6.049 -4.817 1.00 0.00 C ATOM 681 OG SER A 51 -6.399 7.448 -5.020 1.00 0.00 O ATOM 0 H SER A 51 -4.731 4.711 -3.287 1.00 0.00 H new ATOM 0 HA SER A 51 -6.954 6.510 -2.865 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.182 5.784 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.825 5.499 -5.540 1.00 0.00 H new ATOM 0 HG SER A 51 -6.137 7.681 -5.935 1.00 0.00 H new ATOM 686 N HIS A 52 -7.380 3.366 -3.760 1.00 0.00 N ATOM 687 CA HIS A 52 -8.354 2.290 -3.843 1.00 0.00 C ATOM 688 C HIS A 52 -7.631 0.957 -4.047 1.00 0.00 C ATOM 689 O HIS A 52 -6.407 0.923 -4.166 1.00 0.00 O ATOM 690 CB HIS A 52 -9.388 2.576 -4.933 1.00 0.00 C ATOM 691 CG HIS A 52 -8.832 2.525 -6.336 1.00 0.00 C ATOM 692 ND1 HIS A 52 -8.737 1.351 -7.063 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.342 3.513 -7.138 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.213 1.631 -8.246 1.00 0.00 C ATOM 695 NE2 HIS A 52 -7.968 2.972 -8.291 1.00 0.00 N ATOM 0 H HIS A 52 -6.419 3.088 -3.959 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.908 2.224 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.199 1.853 -4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.820 3.562 -4.760 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.023 0.426 -6.741 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.270 4.559 -6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.014 0.922 -9.036 1.00 0.00 H new ATOM 703 N PHE A 53 -8.418 -0.108 -4.080 1.00 0.00 N ATOM 704 CA PHE A 53 -7.868 -1.439 -4.267 1.00 0.00 C ATOM 705 C PHE A 53 -8.000 -1.886 -5.724 1.00 0.00 C ATOM 706 O PHE A 53 -8.787 -1.322 -6.482 1.00 0.00 O ATOM 707 CB PHE A 53 -8.679 -2.387 -3.380 1.00 0.00 C ATOM 708 CG PHE A 53 -8.140 -2.517 -1.953 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.801 -2.623 -1.740 1.00 0.00 C ATOM 710 CD2 PHE A 53 -9.001 -2.527 -0.900 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.302 -2.743 -0.415 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.500 -2.649 0.423 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.162 -2.753 0.638 1.00 0.00 C ATOM 0 H PHE A 53 -9.433 -0.076 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.809 -1.444 -4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.710 -2.036 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.697 -3.374 -3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.118 -2.616 -2.577 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.064 -2.442 -1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.239 -2.826 -0.244 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.183 -2.659 1.260 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.782 -2.844 1.645 1.00 0.00 H new ATOM 722 N GLY A 54 -7.216 -2.897 -6.072 1.00 0.00 N ATOM 723 CA GLY A 54 -7.236 -3.427 -7.425 1.00 0.00 C ATOM 724 C GLY A 54 -6.406 -2.553 -8.368 1.00 0.00 C ATOM 725 O GLY A 54 -6.362 -1.333 -8.212 1.00 0.00 O ATOM 0 H GLY A 54 -6.564 -3.362 -5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.844 -4.444 -7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.264 -3.481 -7.783 1.00 0.00 H new ATOM 729 N LYS A 55 -5.770 -3.210 -9.326 1.00 0.00 N ATOM 730 CA LYS A 55 -4.944 -2.508 -10.294 1.00 0.00 C ATOM 731 C LYS A 55 -5.641 -1.211 -10.707 1.00 0.00 C ATOM 732 O LYS A 55 -6.860 -1.181 -10.868 1.00 0.00 O ATOM 733 CB LYS A 55 -4.601 -3.424 -11.470 1.00 0.00 C ATOM 734 CG LYS A 55 -3.148 -3.896 -11.394 1.00 0.00 C ATOM 735 CD LYS A 55 -3.040 -5.390 -11.709 1.00 0.00 C ATOM 736 CE LYS A 55 -2.281 -5.620 -13.017 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.823 -6.799 -13.730 1.00 0.00 N ATOM 0 H LYS A 55 -5.810 -4.221 -9.453 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.989 -2.229 -9.849 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.267 -4.287 -11.470 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.766 -2.894 -12.408 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.540 -3.327 -12.097 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.750 -3.701 -10.398 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.529 -5.902 -10.893 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.038 -5.823 -11.782 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.360 -4.736 -13.650 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.222 -5.769 -12.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.297 -6.941 -14.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.725 -7.643 -13.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.828 -6.642 -13.946 1.00 0.00 H new ATOM 747 N CYS A 56 -4.838 -0.170 -10.867 1.00 0.00 N ATOM 748 CA CYS A 56 -5.363 1.127 -11.258 1.00 0.00 C ATOM 749 C CYS A 56 -6.248 0.936 -12.490 1.00 0.00 C ATOM 750 O CYS A 56 -7.433 1.263 -12.465 1.00 0.00 O ATOM 751 CB CYS A 56 -4.243 2.138 -11.511 1.00 0.00 C ATOM 752 SG CYS A 56 -4.225 3.568 -10.368 1.00 0.00 S ATOM 0 H CYS A 56 -3.827 -0.198 -10.733 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.959 1.540 -10.445 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.285 1.623 -11.441 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -4.331 2.508 -12.532 1.00 0.00 H new