USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 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 138:sc= 0.563 USER MOD Set 1.2: A 33 ASN : amide:sc= 0.758 K(o=1.3,f=-5.7!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 143:sc= -3.24! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.329 X(o=-0.33,f=-0.33) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 134:sc= -0.566 USER MOD Single : A 31 TYR OH : rot 180:sc= -1.06 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.571 X(o=-0.57,f=-0.36) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -101:sc= 0.748 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 : +bothHN:sc= -1.43 K(o=-1.4,f=-4.8!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.102 1.776 5.115 1.00 0.00 N ATOM 66 CA VAL A 6 -3.030 0.801 5.230 1.00 0.00 C ATOM 67 C VAL A 6 -2.226 1.081 6.501 1.00 0.00 C ATOM 68 O VAL A 6 -2.219 2.207 7.000 1.00 0.00 O ATOM 69 CB VAL A 6 -2.172 0.814 3.963 1.00 0.00 C ATOM 70 CG1 VAL A 6 -1.584 -0.571 3.686 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.973 1.320 2.763 1.00 0.00 C ATOM 0 HA VAL A 6 -3.437 -0.206 5.319 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.344 1.503 4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.979 -0.535 2.780 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.961 -0.877 4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.393 -1.290 3.553 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.339 1.319 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.831 0.668 2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.321 2.334 2.959 1.00 0.00 H new ATOM 81 N ASP A 7 -1.567 0.040 6.987 1.00 0.00 N ATOM 82 CA ASP A 7 -0.760 0.162 8.190 1.00 0.00 C ATOM 83 C ASP A 7 0.719 0.211 7.804 1.00 0.00 C ATOM 84 O ASP A 7 1.260 -0.760 7.278 1.00 0.00 O ATOM 85 CB ASP A 7 -0.968 -1.039 9.116 1.00 0.00 C ATOM 86 CG ASP A 7 -0.140 -1.016 10.402 1.00 0.00 C ATOM 87 OD1 ASP A 7 0.588 -0.049 10.674 1.00 0.00 O ATOM 88 OD2 ASP A 7 -0.267 -2.058 11.151 1.00 0.00 O ATOM 0 H ASP A 7 -1.575 -0.891 6.571 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.061 1.073 8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.023 -1.094 9.382 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.730 -1.949 8.565 1.00 0.00 H new ATOM 93 N CYS A 8 1.332 1.352 8.081 1.00 0.00 N ATOM 94 CA CYS A 8 2.739 1.542 7.770 1.00 0.00 C ATOM 95 C CYS A 8 3.442 2.064 9.024 1.00 0.00 C ATOM 96 O CYS A 8 4.612 2.442 8.972 1.00 0.00 O ATOM 97 CB CYS A 8 2.933 2.477 6.575 1.00 0.00 C ATOM 98 SG CYS A 8 3.963 1.795 5.226 1.00 0.00 S ATOM 0 H CYS A 8 0.880 2.155 8.518 1.00 0.00 H new ATOM 0 HA CYS A 8 3.181 0.590 7.477 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.954 2.735 6.171 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.387 3.404 6.927 1.00 0.00 H new ATOM 102 N SER A 9 2.700 2.069 10.122 1.00 0.00 N ATOM 103 CA SER A 9 3.239 2.539 11.387 1.00 0.00 C ATOM 104 C SER A 9 4.164 1.479 11.988 1.00 0.00 C ATOM 105 O SER A 9 3.966 1.050 13.124 1.00 0.00 O ATOM 106 CB SER A 9 2.117 2.884 12.369 1.00 0.00 C ATOM 107 OG SER A 9 1.943 4.291 12.508 1.00 0.00 O ATOM 0 H SER A 9 1.730 1.755 10.162 1.00 0.00 H new ATOM 0 HA SER A 9 3.812 3.447 11.199 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.185 2.436 12.026 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.341 2.448 13.343 1.00 0.00 H new ATOM 0 HG SER A 9 1.217 4.470 13.142 1.00 0.00 H new ATOM 112 N GLU A 10 5.154 1.088 11.199 1.00 0.00 N ATOM 113 CA GLU A 10 6.110 0.087 11.640 1.00 0.00 C ATOM 114 C GLU A 10 7.177 -0.138 10.566 1.00 0.00 C ATOM 115 O GLU A 10 8.348 -0.337 10.882 1.00 0.00 O ATOM 116 CB GLU A 10 5.406 -1.225 11.996 1.00 0.00 C ATOM 117 CG GLU A 10 4.995 -1.986 10.734 1.00 0.00 C ATOM 118 CD GLU A 10 3.932 -1.214 9.950 1.00 0.00 C ATOM 119 OE1 GLU A 10 4.274 -0.379 9.098 1.00 0.00 O ATOM 120 OE2 GLU A 10 2.712 -1.507 10.252 1.00 0.00 O ATOM 0 H GLU A 10 5.315 1.446 10.258 1.00 0.00 H new ATOM 0 HA GLU A 10 6.601 0.454 12.541 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.069 -1.845 12.600 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.525 -1.016 12.602 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.869 -2.151 10.104 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.609 -2.968 11.007 1.00 0.00 H new ATOM 126 N TYR A 11 6.733 -0.096 9.319 1.00 0.00 N ATOM 127 CA TYR A 11 7.634 -0.293 8.197 1.00 0.00 C ATOM 128 C TYR A 11 8.966 0.423 8.431 1.00 0.00 C ATOM 129 O TYR A 11 9.028 1.399 9.177 1.00 0.00 O ATOM 130 CB TYR A 11 6.942 0.332 6.984 1.00 0.00 C ATOM 131 CG TYR A 11 6.645 -0.660 5.858 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.547 -1.492 5.942 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.475 -0.723 4.757 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.269 -2.426 4.882 1.00 0.00 C ATOM 135 CE2 TYR A 11 7.196 -1.656 3.697 1.00 0.00 C ATOM 136 CZ TYR A 11 6.106 -2.462 3.811 1.00 0.00 C ATOM 137 OH TYR A 11 5.843 -3.343 2.809 1.00 0.00 O ATOM 0 H TYR A 11 5.761 0.072 9.061 1.00 0.00 H new ATOM 0 HA TYR A 11 7.846 -1.353 8.058 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.007 0.789 7.308 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.570 1.133 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.896 -1.442 6.803 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.334 -0.072 4.691 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.414 -3.084 4.936 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.838 -1.715 2.830 1.00 0.00 H new ATOM 0 HH TYR A 11 6.064 -2.933 1.947 1.00 0.00 H new ATOM 146 N PRO A 12 10.028 -0.104 7.765 1.00 0.00 N ATOM 147 CA PRO A 12 9.869 -1.262 6.901 1.00 0.00 C ATOM 148 C PRO A 12 9.707 -2.542 7.724 1.00 0.00 C ATOM 149 O PRO A 12 10.363 -2.711 8.751 1.00 0.00 O ATOM 150 CB PRO A 12 11.111 -1.272 6.024 1.00 0.00 C ATOM 151 CG PRO A 12 12.132 -0.401 6.738 1.00 0.00 C ATOM 152 CD PRO A 12 11.402 0.386 7.814 1.00 0.00 C ATOM 0 HA PRO A 12 8.967 -1.211 6.291 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.487 -2.286 5.891 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.891 -0.881 5.031 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.916 -1.016 7.180 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.617 0.275 6.033 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.846 0.221 8.795 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.447 1.458 7.620 1.00 0.00 H new ATOM 157 N LYS A 13 8.829 -3.409 7.242 1.00 0.00 N ATOM 158 CA LYS A 13 8.573 -4.668 7.920 1.00 0.00 C ATOM 159 C LYS A 13 9.645 -5.685 7.522 1.00 0.00 C ATOM 160 O LYS A 13 9.949 -5.841 6.340 1.00 0.00 O ATOM 161 CB LYS A 13 7.145 -5.143 7.647 1.00 0.00 C ATOM 162 CG LYS A 13 6.192 -4.678 8.750 1.00 0.00 C ATOM 163 CD LYS A 13 4.913 -4.084 8.157 1.00 0.00 C ATOM 164 CE LYS A 13 3.915 -5.186 7.791 1.00 0.00 C ATOM 165 NZ LYS A 13 2.898 -5.337 8.856 1.00 0.00 N ATOM 0 H LYS A 13 8.286 -3.265 6.391 1.00 0.00 H new ATOM 0 HA LYS A 13 8.641 -4.539 9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.808 -4.759 6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.126 -6.231 7.580 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.941 -5.519 9.396 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.688 -3.934 9.373 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.459 -3.400 8.874 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.156 -3.500 7.270 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.428 -4.945 6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.442 -6.129 7.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.229 -6.088 8.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.366 -5.588 9.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.384 -4.441 8.974 1.00 0.00 H new ATOM 175 N ASP A 14 10.188 -6.351 8.531 1.00 0.00 N ATOM 176 CA ASP A 14 11.220 -7.348 8.301 1.00 0.00 C ATOM 177 C ASP A 14 10.749 -8.321 7.218 1.00 0.00 C ATOM 178 O ASP A 14 11.444 -8.537 6.227 1.00 0.00 O ATOM 179 CB ASP A 14 11.501 -8.152 9.571 1.00 0.00 C ATOM 180 CG ASP A 14 12.740 -7.714 10.353 1.00 0.00 C ATOM 181 OD1 ASP A 14 13.722 -7.226 9.774 1.00 0.00 O ATOM 182 OD2 ASP A 14 12.672 -7.894 11.628 1.00 0.00 O ATOM 0 H ASP A 14 9.933 -6.220 9.510 1.00 0.00 H new ATOM 0 HA ASP A 14 12.129 -6.830 7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.633 -8.082 10.226 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.613 -9.202 9.301 1.00 0.00 H new ATOM 187 N ALA A 15 9.571 -8.884 7.445 1.00 0.00 N ATOM 188 CA ALA A 15 9.000 -9.830 6.501 1.00 0.00 C ATOM 189 C ALA A 15 7.754 -9.214 5.859 1.00 0.00 C ATOM 190 O ALA A 15 7.278 -8.169 6.298 1.00 0.00 O ATOM 191 CB ALA A 15 8.695 -11.146 7.219 1.00 0.00 C ATOM 0 H ALA A 15 8.997 -8.703 8.268 1.00 0.00 H new ATOM 0 HA ALA A 15 9.708 -10.050 5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.267 -11.856 6.511 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.616 -11.557 7.633 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.985 -10.964 8.025 1.00 0.00 H new ATOM 197 N CYS A 16 7.264 -9.889 4.830 1.00 0.00 N ATOM 198 CA CYS A 16 6.083 -9.421 4.123 1.00 0.00 C ATOM 199 C CYS A 16 5.259 -10.640 3.705 1.00 0.00 C ATOM 200 O CYS A 16 5.754 -11.766 3.728 1.00 0.00 O ATOM 201 CB CYS A 16 6.451 -8.542 2.926 1.00 0.00 C ATOM 202 SG CYS A 16 6.732 -6.779 3.326 1.00 0.00 S ATOM 0 H CYS A 16 7.662 -10.756 4.469 1.00 0.00 H new ATOM 0 HA CYS A 16 5.487 -8.790 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.352 -8.943 2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.654 -8.609 2.185 1.00 0.00 H new ATOM 206 N THR A 17 4.016 -10.375 3.330 1.00 0.00 N ATOM 207 CA THR A 17 3.120 -11.436 2.906 1.00 0.00 C ATOM 208 C THR A 17 3.271 -11.694 1.405 1.00 0.00 C ATOM 209 O THR A 17 3.861 -10.888 0.690 1.00 0.00 O ATOM 210 CB THR A 17 1.698 -11.045 3.315 1.00 0.00 C ATOM 211 OG1 THR A 17 1.429 -9.869 2.559 1.00 0.00 O ATOM 212 CG2 THR A 17 1.615 -10.579 4.771 1.00 0.00 C ATOM 0 H THR A 17 3.609 -9.440 3.311 1.00 0.00 H new ATOM 0 HA THR A 17 3.366 -12.380 3.393 1.00 0.00 H new ATOM 0 HB THR A 17 1.032 -11.895 3.167 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.515 -9.909 2.207 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.585 -10.314 5.010 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.945 -11.383 5.430 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.256 -9.709 4.912 1.00 0.00 H new ATOM 220 N LEU A 18 2.726 -12.822 0.974 1.00 0.00 N ATOM 221 CA LEU A 18 2.792 -13.198 -0.428 1.00 0.00 C ATOM 222 C LEU A 18 1.455 -12.882 -1.100 1.00 0.00 C ATOM 223 O LEU A 18 1.396 -12.683 -2.312 1.00 0.00 O ATOM 224 CB LEU A 18 3.224 -14.658 -0.572 1.00 0.00 C ATOM 225 CG LEU A 18 4.711 -14.943 -0.357 1.00 0.00 C ATOM 226 CD1 LEU A 18 4.957 -15.568 1.018 1.00 0.00 C ATOM 227 CD2 LEU A 18 5.274 -15.807 -1.488 1.00 0.00 C ATOM 0 H LEU A 18 2.236 -13.488 1.571 1.00 0.00 H new ATOM 0 HA LEU A 18 3.554 -12.613 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.654 -15.256 0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.950 -15.000 -1.570 1.00 0.00 H new ATOM 0 HG LEU A 18 5.246 -13.994 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.022 -15.760 1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.617 -14.883 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.407 -16.506 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.333 -15.994 -1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.738 -16.756 -1.522 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.152 -15.287 -2.438 1.00 0.00 H new ATOM 238 N GLU A 19 0.412 -12.846 -0.282 1.00 0.00 N ATOM 239 CA GLU A 19 -0.921 -12.559 -0.782 1.00 0.00 C ATOM 240 C GLU A 19 -0.876 -11.400 -1.780 1.00 0.00 C ATOM 241 O GLU A 19 -0.203 -10.397 -1.543 1.00 0.00 O ATOM 242 CB GLU A 19 -1.884 -12.255 0.367 1.00 0.00 C ATOM 243 CG GLU A 19 -1.711 -13.259 1.508 1.00 0.00 C ATOM 244 CD GLU A 19 -1.501 -14.674 0.965 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.358 -15.149 0.896 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.579 -15.287 0.609 1.00 0.00 O ATOM 0 H GLU A 19 0.464 -13.011 0.723 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.292 -13.444 -1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.707 -11.245 0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.911 -12.286 0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.859 -12.972 2.124 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.591 -13.239 2.151 1.00 0.00 H new ATOM 252 N TYR A 20 -1.598 -11.576 -2.877 1.00 0.00 N ATOM 253 CA TYR A 20 -1.649 -10.558 -3.912 1.00 0.00 C ATOM 254 C TYR A 20 -2.817 -9.597 -3.681 1.00 0.00 C ATOM 255 O TYR A 20 -3.973 -10.016 -3.654 1.00 0.00 O ATOM 256 CB TYR A 20 -1.872 -11.305 -5.229 1.00 0.00 C ATOM 257 CG TYR A 20 -1.374 -10.551 -6.463 1.00 0.00 C ATOM 258 CD1 TYR A 20 -1.592 -9.194 -6.578 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.707 -11.230 -7.463 1.00 0.00 C ATOM 260 CE1 TYR A 20 -1.123 -8.485 -7.740 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.238 -10.521 -8.626 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.469 -9.183 -8.706 1.00 0.00 C ATOM 263 OH TYR A 20 -0.026 -8.514 -9.804 1.00 0.00 O ATOM 0 H TYR A 20 -2.153 -12.409 -3.071 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.732 -9.969 -3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.368 -12.270 -5.177 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.937 -11.507 -5.344 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.115 -8.663 -5.796 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.537 -12.293 -7.373 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.287 -7.422 -7.842 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.285 -11.040 -9.416 1.00 0.00 H new ATOM 0 HH TYR A 20 0.424 -9.140 -10.409 1.00 0.00 H new ATOM 272 N ARG A 21 -2.475 -8.328 -3.519 1.00 0.00 N ATOM 273 CA ARG A 21 -3.481 -7.305 -3.289 1.00 0.00 C ATOM 274 C ARG A 21 -3.085 -6.004 -3.992 1.00 0.00 C ATOM 275 O ARG A 21 -2.245 -5.257 -3.494 1.00 0.00 O ATOM 276 CB ARG A 21 -3.662 -7.034 -1.794 1.00 0.00 C ATOM 277 CG ARG A 21 -4.190 -8.276 -1.073 1.00 0.00 C ATOM 278 CD ARG A 21 -5.705 -8.405 -1.241 1.00 0.00 C ATOM 279 NE ARG A 21 -6.051 -9.777 -1.674 1.00 0.00 N ATOM 280 CZ ARG A 21 -7.274 -10.314 -1.562 1.00 0.00 C ATOM 281 NH1 ARG A 21 -8.273 -9.600 -1.028 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.496 -11.567 -1.982 1.00 0.00 N ATOM 0 H ARG A 21 -1.515 -7.984 -3.542 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.424 -7.671 -3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.710 -6.733 -1.357 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.355 -6.204 -1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.700 -9.166 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.942 -8.219 -0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.204 -8.175 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.061 -7.682 -1.976 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.313 -10.350 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.103 -8.647 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.204 -10.009 -0.943 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.734 -12.112 -2.387 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.427 -11.976 -1.897 1.00 0.00 H new ATOM 293 N PRO A 22 -3.726 -5.767 -5.168 1.00 0.00 N ATOM 294 CA PRO A 22 -3.448 -4.570 -5.943 1.00 0.00 C ATOM 295 C PRO A 22 -4.096 -3.341 -5.303 1.00 0.00 C ATOM 296 O PRO A 22 -5.255 -3.386 -4.896 1.00 0.00 O ATOM 297 CB PRO A 22 -3.986 -4.869 -7.334 1.00 0.00 C ATOM 298 CG PRO A 22 -4.954 -6.029 -7.165 1.00 0.00 C ATOM 299 CD PRO A 22 -4.727 -6.630 -5.787 1.00 0.00 C ATOM 0 HA PRO A 22 -2.385 -4.332 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.489 -3.998 -7.754 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.178 -5.131 -8.018 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.983 -5.685 -7.266 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.791 -6.778 -7.940 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.649 -6.648 -5.206 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.374 -7.659 -5.857 1.00 0.00 H new ATOM 304 N LEU A 23 -3.318 -2.270 -5.235 1.00 0.00 N ATOM 305 CA LEU A 23 -3.801 -1.031 -4.651 1.00 0.00 C ATOM 306 C LEU A 23 -3.457 0.135 -5.582 1.00 0.00 C ATOM 307 O LEU A 23 -2.659 -0.019 -6.505 1.00 0.00 O ATOM 308 CB LEU A 23 -3.261 -0.861 -3.229 1.00 0.00 C ATOM 309 CG LEU A 23 -2.831 -2.146 -2.518 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.974 -1.832 -1.291 1.00 0.00 C ATOM 311 CD2 LEU A 23 -4.044 -3.009 -2.165 1.00 0.00 C ATOM 0 H LEU A 23 -2.357 -2.235 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.886 -1.054 -4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.407 -0.185 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.028 -0.374 -2.626 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.212 -2.726 -3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.682 -2.762 -0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.081 -1.288 -1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.547 -1.222 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.711 -3.916 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.708 -2.450 -1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.578 -3.276 -3.077 1.00 0.00 H new ATOM 322 N CYS A 24 -4.078 1.272 -5.308 1.00 0.00 N ATOM 323 CA CYS A 24 -3.847 2.463 -6.109 1.00 0.00 C ATOM 324 C CYS A 24 -3.660 3.650 -5.163 1.00 0.00 C ATOM 325 O CYS A 24 -4.617 4.106 -4.538 1.00 0.00 O ATOM 326 CB CYS A 24 -4.982 2.701 -7.107 1.00 0.00 C ATOM 327 SG CYS A 24 -4.957 4.340 -7.920 1.00 0.00 S ATOM 0 H CYS A 24 -4.741 1.395 -4.543 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.946 2.333 -6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.939 1.929 -7.875 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.934 2.582 -6.589 1.00 0.00 H new ATOM 331 N GLY A 25 -2.423 4.117 -5.087 1.00 0.00 N ATOM 332 CA GLY A 25 -2.099 5.243 -4.228 1.00 0.00 C ATOM 333 C GLY A 25 -2.582 6.558 -4.842 1.00 0.00 C ATOM 334 O GLY A 25 -2.936 6.605 -6.020 1.00 0.00 O ATOM 0 H GLY A 25 -1.632 3.736 -5.607 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.560 5.103 -3.250 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.021 5.286 -4.069 1.00 0.00 H new ATOM 338 N SER A 26 -2.582 7.595 -4.017 1.00 0.00 N ATOM 339 CA SER A 26 -3.016 8.907 -4.464 1.00 0.00 C ATOM 340 C SER A 26 -2.012 9.477 -5.468 1.00 0.00 C ATOM 341 O SER A 26 -2.305 10.450 -6.162 1.00 0.00 O ATOM 342 CB SER A 26 -3.185 9.864 -3.282 1.00 0.00 C ATOM 343 OG SER A 26 -3.477 11.192 -3.707 1.00 0.00 O ATOM 0 H SER A 26 -2.288 7.553 -3.041 1.00 0.00 H new ATOM 0 HA SER A 26 -3.985 8.798 -4.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.987 9.505 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.273 9.867 -2.685 1.00 0.00 H new ATOM 0 HG SER A 26 -3.579 11.771 -2.923 1.00 0.00 H new ATOM 348 N ASP A 27 -0.847 8.847 -5.514 1.00 0.00 N ATOM 349 CA ASP A 27 0.202 9.279 -6.421 1.00 0.00 C ATOM 350 C ASP A 27 0.053 8.543 -7.754 1.00 0.00 C ATOM 351 O ASP A 27 0.999 8.469 -8.537 1.00 0.00 O ATOM 352 CB ASP A 27 1.587 8.957 -5.855 1.00 0.00 C ATOM 353 CG ASP A 27 1.791 7.500 -5.435 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.862 6.840 -4.946 1.00 0.00 O ATOM 355 OD2 ASP A 27 2.979 7.038 -5.631 1.00 0.00 O ATOM 0 H ASP A 27 -0.607 8.041 -4.937 1.00 0.00 H new ATOM 0 HA ASP A 27 0.109 10.357 -6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.337 9.212 -6.604 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.768 9.597 -4.991 1.00 0.00 H new ATOM 360 N ASN A 28 -1.143 8.014 -7.971 1.00 0.00 N ATOM 361 CA ASN A 28 -1.428 7.286 -9.196 1.00 0.00 C ATOM 362 C ASN A 28 -0.392 6.173 -9.375 1.00 0.00 C ATOM 363 O ASN A 28 0.123 5.971 -10.474 1.00 0.00 O ATOM 364 CB ASN A 28 -1.349 8.206 -10.415 1.00 0.00 C ATOM 365 CG ASN A 28 -1.704 9.646 -10.038 1.00 0.00 C ATOM 366 OD1 ASN A 28 -2.814 9.956 -9.638 1.00 0.00 O ATOM 367 ND2 ASN A 28 -0.700 10.506 -10.188 1.00 0.00 N ATOM 0 H ASN A 28 -1.925 8.075 -7.319 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.435 6.877 -9.119 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.344 8.173 -10.835 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.030 7.850 -11.188 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.835 11.492 -9.963 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.205 10.180 -10.528 1.00 0.00 H new ATOM 373 N LYS A 29 -0.118 5.482 -8.279 1.00 0.00 N ATOM 374 CA LYS A 29 0.848 4.395 -8.302 1.00 0.00 C ATOM 375 C LYS A 29 0.149 3.090 -7.916 1.00 0.00 C ATOM 376 O LYS A 29 -0.306 2.937 -6.783 1.00 0.00 O ATOM 377 CB LYS A 29 2.053 4.732 -7.421 1.00 0.00 C ATOM 378 CG LYS A 29 3.243 5.184 -8.270 1.00 0.00 C ATOM 379 CD LYS A 29 4.326 4.104 -8.315 1.00 0.00 C ATOM 380 CE LYS A 29 5.269 4.322 -9.501 1.00 0.00 C ATOM 381 NZ LYS A 29 6.341 3.302 -9.505 1.00 0.00 N ATOM 0 H LYS A 29 -0.547 5.653 -7.369 1.00 0.00 H new ATOM 0 HA LYS A 29 1.246 4.258 -9.308 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.784 5.519 -6.717 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.333 3.859 -6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.907 5.410 -9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.659 6.104 -7.859 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.896 4.116 -7.386 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.861 3.121 -8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.707 4.271 -10.434 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.707 5.319 -9.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.972 3.464 -10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.887 3.369 -8.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.918 2.355 -9.579 1.00 0.00 H new ATOM 391 N THR A 30 0.085 2.184 -8.880 1.00 0.00 N ATOM 392 CA THR A 30 -0.550 0.897 -8.655 1.00 0.00 C ATOM 393 C THR A 30 0.448 -0.094 -8.051 1.00 0.00 C ATOM 394 O THR A 30 1.490 -0.371 -8.645 1.00 0.00 O ATOM 395 CB THR A 30 -1.145 0.425 -9.984 1.00 0.00 C ATOM 396 OG1 THR A 30 -2.195 1.353 -10.242 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.861 -0.922 -9.859 1.00 0.00 C ATOM 0 H THR A 30 0.462 2.316 -9.818 1.00 0.00 H new ATOM 0 HA THR A 30 -1.359 0.978 -7.929 1.00 0.00 H new ATOM 0 HB THR A 30 -0.354 0.348 -10.730 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.148 1.649 -11.175 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.265 -1.211 -10.829 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.154 -1.679 -9.520 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.675 -0.836 -9.139 1.00 0.00 H new ATOM 405 N TYR A 31 0.096 -0.600 -6.879 1.00 0.00 N ATOM 406 CA TYR A 31 0.948 -1.553 -6.189 1.00 0.00 C ATOM 407 C TYR A 31 0.381 -2.971 -6.291 1.00 0.00 C ATOM 408 O TYR A 31 -0.793 -3.151 -6.612 1.00 0.00 O ATOM 409 CB TYR A 31 0.956 -1.124 -4.720 1.00 0.00 C ATOM 410 CG TYR A 31 1.562 0.259 -4.478 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.933 0.418 -4.453 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.738 1.350 -4.287 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.503 1.720 -4.226 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.308 2.652 -4.059 1.00 0.00 C ATOM 415 CZ TYR A 31 2.663 2.773 -4.040 1.00 0.00 C ATOM 416 OH TYR A 31 3.201 4.003 -3.826 1.00 0.00 O ATOM 0 H TYR A 31 -0.768 -0.368 -6.389 1.00 0.00 H new ATOM 0 HA TYR A 31 1.946 -1.563 -6.628 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.067 -1.131 -4.345 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.513 -1.860 -4.141 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.578 -0.435 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.335 1.227 -4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.574 1.858 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.674 3.513 -3.906 1.00 0.00 H new ATOM 0 HH TYR A 31 2.482 4.659 -3.711 1.00 0.00 H new ATOM 425 N GLY A 32 1.240 -3.939 -6.012 1.00 0.00 N ATOM 426 CA GLY A 32 0.839 -5.335 -6.069 1.00 0.00 C ATOM 427 C GLY A 32 0.311 -5.808 -4.713 1.00 0.00 C ATOM 428 O GLY A 32 -0.630 -6.598 -4.653 1.00 0.00 O ATOM 0 H GLY A 32 2.213 -3.785 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.069 -5.465 -6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.688 -5.949 -6.367 1.00 0.00 H new ATOM 432 N ASN A 33 0.939 -5.306 -3.660 1.00 0.00 N ATOM 433 CA ASN A 33 0.544 -5.669 -2.310 1.00 0.00 C ATOM 434 C ASN A 33 0.670 -4.445 -1.401 1.00 0.00 C ATOM 435 O ASN A 33 1.314 -3.462 -1.763 1.00 0.00 O ATOM 436 CB ASN A 33 1.445 -6.770 -1.749 1.00 0.00 C ATOM 437 CG ASN A 33 0.835 -7.390 -0.490 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.331 -7.209 -0.181 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.685 -8.130 0.215 1.00 0.00 N ATOM 0 H ASN A 33 1.719 -4.651 -3.715 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.484 -6.029 -2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.594 -7.542 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.427 -6.358 -1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.374 -8.588 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.649 -8.240 -0.101 1.00 0.00 H new ATOM 445 N LYS A 34 0.044 -4.545 -0.238 1.00 0.00 N ATOM 446 CA LYS A 34 0.079 -3.459 0.727 1.00 0.00 C ATOM 447 C LYS A 34 1.521 -3.236 1.187 1.00 0.00 C ATOM 448 O LYS A 34 1.844 -2.187 1.741 1.00 0.00 O ATOM 449 CB LYS A 34 -0.899 -3.728 1.874 1.00 0.00 C ATOM 450 CG LYS A 34 -0.233 -3.483 3.230 1.00 0.00 C ATOM 451 CD LYS A 34 -1.154 -3.905 4.376 1.00 0.00 C ATOM 452 CE LYS A 34 -0.344 -4.331 5.601 1.00 0.00 C ATOM 453 NZ LYS A 34 -0.826 -5.635 6.112 1.00 0.00 N ATOM 0 H LYS A 34 -0.491 -5.362 0.058 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.255 -2.530 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.772 -3.083 1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.255 -4.757 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.702 -4.040 3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.018 -2.427 3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.813 -3.078 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.790 -4.729 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.712 -4.404 5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.428 -3.574 6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.266 -5.910 6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.828 -5.554 6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.724 -6.358 5.371 1.00 0.00 H new ATOM 463 N CYS A 35 2.348 -4.240 0.939 1.00 0.00 N ATOM 464 CA CYS A 35 3.748 -4.167 1.322 1.00 0.00 C ATOM 465 C CYS A 35 4.443 -3.155 0.408 1.00 0.00 C ATOM 466 O CYS A 35 5.082 -2.219 0.886 1.00 0.00 O ATOM 467 CB CYS A 35 4.422 -5.540 1.269 1.00 0.00 C ATOM 468 SG CYS A 35 4.853 -6.247 2.900 1.00 0.00 S ATOM 0 H CYS A 35 2.076 -5.108 0.478 1.00 0.00 H new ATOM 0 HA CYS A 35 3.828 -3.836 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.760 -6.234 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.330 -5.460 0.672 1.00 0.00 H new ATOM 472 N ASN A 36 4.296 -3.378 -0.889 1.00 0.00 N ATOM 473 CA ASN A 36 4.902 -2.498 -1.873 1.00 0.00 C ATOM 474 C ASN A 36 4.367 -1.077 -1.677 1.00 0.00 C ATOM 475 O ASN A 36 5.109 -0.106 -1.821 1.00 0.00 O ATOM 476 CB ASN A 36 4.554 -2.940 -3.296 1.00 0.00 C ATOM 477 CG ASN A 36 5.535 -4.003 -3.794 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.346 -3.772 -4.676 1.00 0.00 O ATOM 479 ND2 ASN A 36 5.418 -5.178 -3.182 1.00 0.00 N ATOM 0 H ASN A 36 3.766 -4.156 -1.282 1.00 0.00 H new ATOM 0 HA ASN A 36 5.983 -2.534 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.539 -3.337 -3.320 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.575 -2.079 -3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.029 -5.952 -3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.718 -5.305 -2.451 1.00 0.00 H new ATOM 485 N PHE A 37 3.086 -1.000 -1.352 1.00 0.00 N ATOM 486 CA PHE A 37 2.444 0.285 -1.135 1.00 0.00 C ATOM 487 C PHE A 37 3.026 0.987 0.094 1.00 0.00 C ATOM 488 O PHE A 37 3.476 2.129 0.006 1.00 0.00 O ATOM 489 CB PHE A 37 0.959 0.009 -0.894 1.00 0.00 C ATOM 490 CG PHE A 37 0.182 1.211 -0.352 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.145 1.448 0.987 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.469 2.042 -1.208 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.576 2.563 1.490 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.190 3.158 -0.705 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.228 3.394 0.634 1.00 0.00 C ATOM 0 H PHE A 37 2.474 -1.807 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 37 2.602 0.931 -1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.503 -0.313 -1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.863 -0.819 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.664 0.789 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.438 1.854 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.606 2.751 2.553 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.707 3.818 -1.385 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.776 4.242 1.017 1.00 0.00 H new ATOM 504 N CYS A 38 2.998 0.276 1.211 1.00 0.00 N ATOM 505 CA CYS A 38 3.517 0.816 2.456 1.00 0.00 C ATOM 506 C CYS A 38 4.986 1.189 2.243 1.00 0.00 C ATOM 507 O CYS A 38 5.461 2.187 2.782 1.00 0.00 O ATOM 508 CB CYS A 38 3.340 -0.165 3.616 1.00 0.00 C ATOM 509 SG CYS A 38 2.344 0.470 5.014 1.00 0.00 S ATOM 0 H CYS A 38 2.624 -0.670 1.280 1.00 0.00 H new ATOM 0 HA CYS A 38 2.953 1.707 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.871 -1.073 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.325 -0.447 3.988 1.00 0.00 H new ATOM 513 N ASN A 39 5.663 0.367 1.455 1.00 0.00 N ATOM 514 CA ASN A 39 7.068 0.598 1.164 1.00 0.00 C ATOM 515 C ASN A 39 7.237 1.995 0.564 1.00 0.00 C ATOM 516 O ASN A 39 8.202 2.694 0.872 1.00 0.00 O ATOM 517 CB ASN A 39 7.594 -0.419 0.147 1.00 0.00 C ATOM 518 CG ASN A 39 8.879 -1.080 0.649 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.886 -0.436 0.893 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.789 -2.400 0.789 1.00 0.00 N ATOM 0 H ASN A 39 5.265 -0.460 1.009 1.00 0.00 H new ATOM 0 HA ASN A 39 7.626 0.500 2.095 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.836 -1.181 -0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.784 0.077 -0.805 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.593 -2.934 1.118 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.916 -2.878 0.567 1.00 0.00 H new ATOM 526 N ALA A 40 6.285 2.363 -0.281 1.00 0.00 N ATOM 527 CA ALA A 40 6.317 3.663 -0.925 1.00 0.00 C ATOM 528 C ALA A 40 5.763 4.718 0.036 1.00 0.00 C ATOM 529 O ALA A 40 6.171 5.877 -0.006 1.00 0.00 O ATOM 530 CB ALA A 40 5.533 3.602 -2.238 1.00 0.00 C ATOM 0 H ALA A 40 5.486 1.782 -0.534 1.00 0.00 H new ATOM 0 HA ALA A 40 7.341 3.945 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.557 4.578 -2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.984 2.860 -2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.499 3.324 -2.032 1.00 0.00 H new ATOM 536 N VAL A 41 4.842 4.277 0.880 1.00 0.00 N ATOM 537 CA VAL A 41 4.228 5.167 1.849 1.00 0.00 C ATOM 538 C VAL A 41 5.259 5.541 2.916 1.00 0.00 C ATOM 539 O VAL A 41 5.574 6.717 3.096 1.00 0.00 O ATOM 540 CB VAL A 41 2.971 4.519 2.434 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.274 5.462 3.416 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.015 4.078 1.324 1.00 0.00 C ATOM 0 H VAL A 41 4.506 3.314 0.912 1.00 0.00 H new ATOM 0 HA VAL A 41 3.907 6.091 1.368 1.00 0.00 H new ATOM 0 HB VAL A 41 3.278 3.630 2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.384 4.977 3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.954 5.704 4.233 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.986 6.378 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.130 3.621 1.766 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.719 4.945 0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.514 3.354 0.680 1.00 0.00 H new ATOM 552 N VAL A 42 5.757 4.520 3.597 1.00 0.00 N ATOM 553 CA VAL A 42 6.746 4.725 4.641 1.00 0.00 C ATOM 554 C VAL A 42 7.933 5.499 4.066 1.00 0.00 C ATOM 555 O VAL A 42 8.534 6.324 4.755 1.00 0.00 O ATOM 556 CB VAL A 42 7.148 3.382 5.254 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.570 2.995 4.842 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.007 3.410 6.777 1.00 0.00 C ATOM 0 H VAL A 42 5.493 3.546 3.446 1.00 0.00 H new ATOM 0 HA VAL A 42 6.328 5.323 5.451 1.00 0.00 H new ATOM 0 HB VAL A 42 6.469 2.621 4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.831 2.037 5.291 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.625 2.914 3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 42 9.269 3.758 5.185 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.299 2.443 7.187 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.651 4.188 7.188 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.971 3.619 7.043 1.00 0.00 H new ATOM 568 N GLU A 43 8.238 5.207 2.810 1.00 0.00 N ATOM 569 CA GLU A 43 9.343 5.866 2.135 1.00 0.00 C ATOM 570 C GLU A 43 9.055 7.361 1.980 1.00 0.00 C ATOM 571 O GLU A 43 9.955 8.188 2.121 1.00 0.00 O ATOM 572 CB GLU A 43 9.622 5.217 0.778 1.00 0.00 C ATOM 573 CG GLU A 43 10.717 4.155 0.893 1.00 0.00 C ATOM 574 CD GLU A 43 12.098 4.759 0.626 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.488 4.922 -0.540 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.772 5.064 1.682 1.00 0.00 O ATOM 0 H GLU A 43 7.739 4.523 2.242 1.00 0.00 H new ATOM 0 HA GLU A 43 10.238 5.750 2.747 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.709 4.763 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.925 5.980 0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.696 3.713 1.889 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.524 3.351 0.183 1.00 0.00 H new ATOM 582 N SER A 44 7.797 7.662 1.691 1.00 0.00 N ATOM 583 CA SER A 44 7.380 9.042 1.514 1.00 0.00 C ATOM 584 C SER A 44 6.977 9.644 2.862 1.00 0.00 C ATOM 585 O SER A 44 5.951 10.313 2.966 1.00 0.00 O ATOM 586 CB SER A 44 6.221 9.144 0.520 1.00 0.00 C ATOM 587 OG SER A 44 6.671 9.476 -0.790 1.00 0.00 O ATOM 0 H SER A 44 7.053 6.973 1.575 1.00 0.00 H new ATOM 0 HA SER A 44 8.221 9.604 1.109 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.684 8.196 0.490 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.514 9.899 0.863 1.00 0.00 H new ATOM 0 HG SER A 44 5.903 9.530 -1.396 1.00 0.00 H new ATOM 592 N ASN A 45 7.807 9.383 3.862 1.00 0.00 N ATOM 593 CA ASN A 45 7.550 9.890 5.199 1.00 0.00 C ATOM 594 C ASN A 45 6.157 9.447 5.649 1.00 0.00 C ATOM 595 O ASN A 45 5.583 10.032 6.566 1.00 0.00 O ATOM 596 CB ASN A 45 7.592 11.420 5.226 1.00 0.00 C ATOM 597 CG ASN A 45 8.527 11.923 6.327 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.112 12.245 7.429 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.806 11.976 5.970 1.00 0.00 N ATOM 0 H ASN A 45 8.658 8.827 3.773 1.00 0.00 H new ATOM 0 HA ASN A 45 8.320 9.497 5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.928 11.795 4.259 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.588 11.812 5.389 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.508 12.301 6.635 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.086 11.692 5.031 1.00 0.00 H new ATOM 605 N GLY A 46 5.654 8.418 4.982 1.00 0.00 N ATOM 606 CA GLY A 46 4.339 7.891 5.303 1.00 0.00 C ATOM 607 C GLY A 46 3.246 8.917 4.997 1.00 0.00 C ATOM 608 O GLY A 46 2.209 8.941 5.657 1.00 0.00 O ATOM 0 H GLY A 46 6.133 7.936 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.159 6.981 4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.301 7.617 6.357 1.00 0.00 H new ATOM 612 N THR A 47 3.518 9.740 3.995 1.00 0.00 N ATOM 613 CA THR A 47 2.570 10.767 3.593 1.00 0.00 C ATOM 614 C THR A 47 1.616 10.224 2.528 1.00 0.00 C ATOM 615 O THR A 47 0.439 10.582 2.504 1.00 0.00 O ATOM 616 CB THR A 47 3.366 11.989 3.129 1.00 0.00 C ATOM 617 OG1 THR A 47 4.113 11.513 2.013 1.00 0.00 O ATOM 618 CG2 THR A 47 4.434 12.411 4.140 1.00 0.00 C ATOM 0 H THR A 47 4.380 9.717 3.450 1.00 0.00 H new ATOM 0 HA THR A 47 1.937 11.070 4.427 1.00 0.00 H new ATOM 0 HB THR A 47 2.684 12.821 2.954 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.034 11.327 2.291 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.969 13.282 3.762 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.959 12.661 5.088 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.136 11.591 4.291 1.00 0.00 H new ATOM 626 N LEU A 48 2.158 9.369 1.674 1.00 0.00 N ATOM 627 CA LEU A 48 1.369 8.773 0.609 1.00 0.00 C ATOM 628 C LEU A 48 0.131 8.104 1.211 1.00 0.00 C ATOM 629 O LEU A 48 0.222 7.427 2.233 1.00 0.00 O ATOM 630 CB LEU A 48 2.230 7.829 -0.233 1.00 0.00 C ATOM 631 CG LEU A 48 1.645 7.413 -1.584 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.606 6.304 -1.414 1.00 0.00 C ATOM 633 CD2 LEU A 48 1.078 8.622 -2.331 1.00 0.00 C ATOM 0 H LEU A 48 3.134 9.074 1.698 1.00 0.00 H new ATOM 0 HA LEU A 48 1.015 9.541 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.193 8.308 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.423 6.928 0.350 1.00 0.00 H new ATOM 0 HG LEU A 48 2.451 7.006 -2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.206 6.027 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.074 5.434 -0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.204 6.659 -0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.668 8.299 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.289 9.081 -1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.872 9.349 -2.503 1.00 0.00 H new ATOM 644 N THR A 49 -0.998 8.318 0.551 1.00 0.00 N ATOM 645 CA THR A 49 -2.252 7.744 1.007 1.00 0.00 C ATOM 646 C THR A 49 -2.847 6.836 -0.071 1.00 0.00 C ATOM 647 O THR A 49 -2.590 7.025 -1.259 1.00 0.00 O ATOM 648 CB THR A 49 -3.178 8.893 1.413 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.275 9.692 0.237 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.537 9.824 2.443 1.00 0.00 C ATOM 0 H THR A 49 -1.070 8.881 -0.296 1.00 0.00 H new ATOM 0 HA THR A 49 -2.101 7.106 1.878 1.00 0.00 H new ATOM 0 HB THR A 49 -4.105 8.487 1.817 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.859 10.460 0.410 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.235 10.622 2.697 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.290 9.258 3.341 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.628 10.257 2.026 1.00 0.00 H new ATOM 658 N LEU A 50 -3.631 5.869 0.383 1.00 0.00 N ATOM 659 CA LEU A 50 -4.265 4.931 -0.528 1.00 0.00 C ATOM 660 C LEU A 50 -5.538 5.560 -1.098 1.00 0.00 C ATOM 661 O LEU A 50 -6.462 5.882 -0.352 1.00 0.00 O ATOM 662 CB LEU A 50 -4.500 3.588 0.164 1.00 0.00 C ATOM 663 CG LEU A 50 -5.046 2.464 -0.719 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.184 2.280 -1.970 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.191 1.163 0.074 1.00 0.00 C ATOM 0 H LEU A 50 -3.841 5.715 1.369 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.609 4.718 -1.372 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.557 3.256 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.194 3.744 0.990 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.043 2.749 -1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.595 1.475 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.178 3.205 -2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.165 2.029 -1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.581 0.381 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.217 0.862 0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.878 1.318 0.906 1.00 0.00 H new ATOM 676 N SER A 51 -5.545 5.717 -2.413 1.00 0.00 N ATOM 677 CA SER A 51 -6.690 6.301 -3.091 1.00 0.00 C ATOM 678 C SER A 51 -7.852 5.306 -3.110 1.00 0.00 C ATOM 679 O SER A 51 -9.010 5.696 -2.972 1.00 0.00 O ATOM 680 CB SER A 51 -6.329 6.724 -4.517 1.00 0.00 C ATOM 681 OG SER A 51 -6.472 8.129 -4.709 1.00 0.00 O ATOM 0 H SER A 51 -4.776 5.450 -3.028 1.00 0.00 H new ATOM 0 HA SER A 51 -6.994 7.193 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.302 6.431 -4.733 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.967 6.194 -5.225 1.00 0.00 H new ATOM 0 HG SER A 51 -6.231 8.359 -5.630 1.00 0.00 H new ATOM 686 N HIS A 52 -7.501 4.040 -3.283 1.00 0.00 N ATOM 687 CA HIS A 52 -8.501 2.986 -3.323 1.00 0.00 C ATOM 688 C HIS A 52 -7.808 1.627 -3.438 1.00 0.00 C ATOM 689 O HIS A 52 -6.593 1.557 -3.611 1.00 0.00 O ATOM 690 CB HIS A 52 -9.509 3.234 -4.446 1.00 0.00 C ATOM 691 CG HIS A 52 -8.930 3.097 -5.834 1.00 0.00 C ATOM 692 ND1 HIS A 52 -8.956 1.909 -6.543 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.309 4.010 -6.635 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.374 2.109 -7.716 1.00 0.00 C ATOM 695 NE2 HIS A 52 -7.974 3.412 -7.771 1.00 0.00 N ATOM 0 H HIS A 52 -6.539 3.720 -3.397 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.073 2.987 -2.395 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.337 2.533 -4.338 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.923 4.236 -4.334 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.356 1.029 -6.218 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.122 5.044 -6.387 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.240 1.370 -8.492 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.496 3.854 -8.556 1.00 0.00 H new ATOM 703 N PHE A 53 -8.612 0.578 -3.337 1.00 0.00 N ATOM 704 CA PHE A 53 -8.092 -0.776 -3.428 1.00 0.00 C ATOM 705 C PHE A 53 -8.331 -1.362 -4.821 1.00 0.00 C ATOM 706 O PHE A 53 -9.190 -0.885 -5.560 1.00 0.00 O ATOM 707 CB PHE A 53 -8.849 -1.615 -2.397 1.00 0.00 C ATOM 708 CG PHE A 53 -8.256 -1.554 -0.989 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.908 -1.615 -0.814 1.00 0.00 C ATOM 710 CD2 PHE A 53 -9.076 -1.437 0.090 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.358 -1.559 0.494 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.526 -1.380 1.398 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.179 -1.442 1.572 1.00 0.00 C ATOM 0 H PHE A 53 -9.620 0.639 -3.193 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.018 -0.776 -3.243 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.885 -1.277 -2.359 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.864 -2.653 -2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.256 -1.706 -1.670 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.146 -1.387 -0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.288 -1.609 0.633 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.178 -1.287 2.254 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.761 -1.398 2.567 1.00 0.00 H new ATOM 722 N GLY A 54 -7.555 -2.389 -5.136 1.00 0.00 N ATOM 723 CA GLY A 54 -7.672 -3.046 -6.427 1.00 0.00 C ATOM 724 C GLY A 54 -6.967 -2.239 -7.519 1.00 0.00 C ATOM 725 O GLY A 54 -6.871 -1.015 -7.428 1.00 0.00 O ATOM 0 H GLY A 54 -6.843 -2.782 -4.520 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.239 -4.045 -6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.724 -3.169 -6.683 1.00 0.00 H new ATOM 729 N LYS A 55 -6.491 -2.955 -8.526 1.00 0.00 N ATOM 730 CA LYS A 55 -5.799 -2.320 -9.635 1.00 0.00 C ATOM 731 C LYS A 55 -6.510 -1.014 -9.995 1.00 0.00 C ATOM 732 O LYS A 55 -7.737 -0.965 -10.044 1.00 0.00 O ATOM 733 CB LYS A 55 -5.663 -3.291 -10.809 1.00 0.00 C ATOM 734 CG LYS A 55 -4.301 -3.988 -10.792 1.00 0.00 C ATOM 735 CD LYS A 55 -4.014 -4.665 -12.134 1.00 0.00 C ATOM 736 CE LYS A 55 -2.626 -4.287 -12.653 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.737 -3.506 -13.907 1.00 0.00 N ATOM 0 H LYS A 55 -6.571 -3.969 -8.598 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.780 -2.059 -9.348 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.457 -4.036 -10.762 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.787 -2.751 -11.748 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.519 -3.261 -10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.278 -4.730 -9.994 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.082 -5.747 -12.021 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.771 -4.372 -12.862 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.096 -3.704 -11.900 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.039 -5.188 -12.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.786 -3.257 -14.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.224 -4.075 -14.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.279 -2.637 -13.728 1.00 0.00 H new ATOM 747 N CYS A 56 -5.707 0.013 -10.237 1.00 0.00 N ATOM 748 CA CYS A 56 -6.245 1.315 -10.591 1.00 0.00 C ATOM 749 C CYS A 56 -7.319 1.116 -11.662 1.00 0.00 C ATOM 750 O CYS A 56 -7.354 1.843 -12.655 1.00 0.00 O ATOM 751 CB CYS A 56 -5.145 2.273 -11.056 1.00 0.00 C ATOM 752 SG CYS A 56 -4.731 3.600 -9.865 1.00 0.00 S ATOM 0 H CYS A 56 -4.689 -0.031 -10.195 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.692 1.778 -9.712 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.244 1.696 -11.264 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.454 2.731 -11.996 1.00 0.00 H new