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 11 TYR OH : rot 108:sc= 0.697 USER MOD Set 1.2: A 39 ASN : amide:sc= -1.23 X(o=-0.54,f=-0.18) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00434) USER MOD Single : A 17 THR OG1 : rot 180:sc=0.000738 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= -1.62 K(o=-1.6,f=-0.96!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 153:sc= -1.21 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.605 USER MOD Single : A 33 ASN : amide:sc= 0.266! C(o=0.27!,f=-8.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 47 THR OG1 : rot -111:sc= 0.982 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00684 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.191 K(o=-0.18,f=-2.6) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.083 1.489 5.067 1.00 0.00 N ATOM 66 CA VAL A 6 -4.022 0.533 5.333 1.00 0.00 C ATOM 67 C VAL A 6 -3.164 1.041 6.493 1.00 0.00 C ATOM 68 O VAL A 6 -3.134 2.239 6.769 1.00 0.00 O ATOM 69 CB VAL A 6 -3.214 0.280 4.058 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.557 1.569 3.560 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.171 -0.817 4.279 1.00 0.00 C ATOM 0 HA VAL A 6 -4.440 -0.428 5.633 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.904 -0.064 3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.989 1.361 2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.327 2.310 3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.886 1.956 4.327 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.611 -0.977 3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.487 -0.514 5.072 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.671 -1.742 4.565 1.00 0.00 H new ATOM 81 N ASP A 7 -2.487 0.104 7.141 1.00 0.00 N ATOM 82 CA ASP A 7 -1.630 0.442 8.265 1.00 0.00 C ATOM 83 C ASP A 7 -0.166 0.278 7.853 1.00 0.00 C ATOM 84 O ASP A 7 0.233 -0.782 7.374 1.00 0.00 O ATOM 85 CB ASP A 7 -1.893 -0.482 9.456 1.00 0.00 C ATOM 86 CG ASP A 7 -1.096 -0.153 10.719 1.00 0.00 C ATOM 87 OD1 ASP A 7 -0.420 0.884 10.796 1.00 0.00 O ATOM 88 OD2 ASP A 7 -1.189 -1.024 11.665 1.00 0.00 O ATOM 0 H ASP A 7 -2.515 -0.889 6.909 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.843 1.471 8.553 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.956 -0.447 9.696 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.667 -1.506 9.159 1.00 0.00 H new ATOM 93 N CYS A 8 0.595 1.344 8.054 1.00 0.00 N ATOM 94 CA CYS A 8 2.006 1.331 7.709 1.00 0.00 C ATOM 95 C CYS A 8 2.787 1.975 8.857 1.00 0.00 C ATOM 96 O CYS A 8 3.966 2.295 8.707 1.00 0.00 O ATOM 97 CB CYS A 8 2.269 2.034 6.375 1.00 0.00 C ATOM 98 SG CYS A 8 0.969 1.791 5.110 1.00 0.00 S ATOM 0 H CYS A 8 0.261 2.222 8.451 1.00 0.00 H new ATOM 0 HA CYS A 8 2.341 0.302 7.575 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.382 3.102 6.559 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.218 1.678 5.974 1.00 0.00 H new ATOM 102 N SER A 9 2.099 2.145 9.976 1.00 0.00 N ATOM 103 CA SER A 9 2.714 2.745 11.149 1.00 0.00 C ATOM 104 C SER A 9 3.570 1.708 11.878 1.00 0.00 C ATOM 105 O SER A 9 3.260 1.323 13.005 1.00 0.00 O ATOM 106 CB SER A 9 1.655 3.319 12.092 1.00 0.00 C ATOM 107 OG SER A 9 2.208 4.265 13.002 1.00 0.00 O ATOM 0 H SER A 9 1.122 1.878 10.096 1.00 0.00 H new ATOM 0 HA SER A 9 3.351 3.566 10.820 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.868 3.796 11.507 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.189 2.508 12.651 1.00 0.00 H new ATOM 0 HG SER A 9 1.500 4.610 13.586 1.00 0.00 H new ATOM 112 N GLU A 10 4.631 1.284 11.206 1.00 0.00 N ATOM 113 CA GLU A 10 5.533 0.299 11.777 1.00 0.00 C ATOM 114 C GLU A 10 6.757 0.118 10.878 1.00 0.00 C ATOM 115 O GLU A 10 7.874 -0.043 11.368 1.00 0.00 O ATOM 116 CB GLU A 10 4.817 -1.034 12.006 1.00 0.00 C ATOM 117 CG GLU A 10 4.619 -1.782 10.686 1.00 0.00 C ATOM 118 CD GLU A 10 3.677 -1.015 9.757 1.00 0.00 C ATOM 119 OE1 GLU A 10 4.138 -0.227 8.917 1.00 0.00 O ATOM 120 OE2 GLU A 10 2.422 -1.260 9.929 1.00 0.00 O ATOM 0 H GLU A 10 4.886 1.605 10.272 1.00 0.00 H new ATOM 0 HA GLU A 10 5.870 0.663 12.748 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.397 -1.649 12.694 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.850 -0.856 12.476 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.582 -1.924 10.196 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.213 -2.774 10.883 1.00 0.00 H new ATOM 126 N TYR A 11 6.507 0.149 9.577 1.00 0.00 N ATOM 127 CA TYR A 11 7.574 -0.011 8.605 1.00 0.00 C ATOM 128 C TYR A 11 8.847 0.704 9.066 1.00 0.00 C ATOM 129 O TYR A 11 8.789 1.606 9.901 1.00 0.00 O ATOM 130 CB TYR A 11 7.073 0.645 7.317 1.00 0.00 C ATOM 131 CG TYR A 11 6.872 -0.333 6.158 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.748 -1.133 6.117 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.815 -0.416 5.154 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.559 -2.053 5.027 1.00 0.00 C ATOM 135 CE2 TYR A 11 7.625 -1.337 4.063 1.00 0.00 C ATOM 136 CZ TYR A 11 6.507 -2.110 4.053 1.00 0.00 C ATOM 137 OH TYR A 11 6.328 -2.980 3.023 1.00 0.00 O ATOM 0 H TYR A 11 5.580 0.283 9.174 1.00 0.00 H new ATOM 0 HA TYR A 11 7.816 -1.065 8.470 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.128 1.149 7.522 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.784 1.413 7.012 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.010 -1.068 6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.695 0.209 5.186 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.684 -2.684 4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.355 -1.412 3.270 1.00 0.00 H new ATOM 0 HH TYR A 11 6.100 -2.482 2.210 1.00 0.00 H new ATOM 146 N PRO A 12 9.995 0.264 8.486 1.00 0.00 N ATOM 147 CA PRO A 12 9.976 -0.808 7.506 1.00 0.00 C ATOM 148 C PRO A 12 9.755 -2.164 8.181 1.00 0.00 C ATOM 149 O PRO A 12 10.202 -2.381 9.307 1.00 0.00 O ATOM 150 CB PRO A 12 11.312 -0.712 6.790 1.00 0.00 C ATOM 151 CG PRO A 12 12.215 0.106 7.700 1.00 0.00 C ATOM 152 CD PRO A 12 11.338 0.774 8.747 1.00 0.00 C ATOM 0 HA PRO A 12 9.153 -0.715 6.797 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.731 -1.702 6.611 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.200 -0.233 5.817 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.958 -0.534 8.176 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.760 0.854 7.125 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.667 0.525 9.756 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.373 1.860 8.659 1.00 0.00 H new ATOM 157 N LYS A 13 9.066 -3.040 7.465 1.00 0.00 N ATOM 158 CA LYS A 13 8.781 -4.369 7.981 1.00 0.00 C ATOM 159 C LYS A 13 9.741 -5.376 7.344 1.00 0.00 C ATOM 160 O LYS A 13 10.153 -5.206 6.198 1.00 0.00 O ATOM 161 CB LYS A 13 7.305 -4.716 7.781 1.00 0.00 C ATOM 162 CG LYS A 13 7.021 -5.083 6.324 1.00 0.00 C ATOM 163 CD LYS A 13 5.777 -5.968 6.214 1.00 0.00 C ATOM 164 CE LYS A 13 4.515 -5.122 6.040 1.00 0.00 C ATOM 165 NZ LYS A 13 3.303 -5.951 6.230 1.00 0.00 N ATOM 0 H LYS A 13 8.697 -2.856 6.532 1.00 0.00 H new ATOM 0 HA LYS A 13 8.950 -4.404 9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.032 -5.549 8.429 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.686 -3.868 8.074 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.879 -4.175 5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.881 -5.604 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.883 -6.647 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.685 -6.585 7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.518 -4.302 6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.504 -4.675 5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.458 -5.386 6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.344 -6.776 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.255 -6.274 7.217 1.00 0.00 H new ATOM 175 N ASP A 14 10.070 -6.401 8.116 1.00 0.00 N ATOM 176 CA ASP A 14 10.974 -7.436 7.641 1.00 0.00 C ATOM 177 C ASP A 14 10.209 -8.753 7.505 1.00 0.00 C ATOM 178 O ASP A 14 10.696 -9.804 7.919 1.00 0.00 O ATOM 179 CB ASP A 14 12.125 -7.655 8.625 1.00 0.00 C ATOM 180 CG ASP A 14 13.496 -7.868 7.980 1.00 0.00 C ATOM 181 OD1 ASP A 14 14.054 -6.956 7.352 1.00 0.00 O ATOM 182 OD2 ASP A 14 13.998 -9.044 8.145 1.00 0.00 O ATOM 0 H ASP A 14 9.727 -6.537 9.067 1.00 0.00 H new ATOM 0 HA ASP A 14 11.377 -7.117 6.680 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.183 -6.793 9.290 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.893 -8.521 9.245 1.00 0.00 H new ATOM 187 N ALA A 15 9.021 -8.654 6.924 1.00 0.00 N ATOM 188 CA ALA A 15 8.184 -9.826 6.730 1.00 0.00 C ATOM 189 C ALA A 15 6.940 -9.431 5.932 1.00 0.00 C ATOM 190 O ALA A 15 6.146 -8.605 6.381 1.00 0.00 O ATOM 191 CB ALA A 15 7.836 -10.435 8.089 1.00 0.00 C ATOM 0 H ALA A 15 8.619 -7.781 6.582 1.00 0.00 H new ATOM 0 HA ALA A 15 8.715 -10.587 6.158 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.208 -11.314 7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.752 -10.725 8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.299 -9.701 8.690 1.00 0.00 H new ATOM 197 N CYS A 16 6.809 -10.038 4.762 1.00 0.00 N ATOM 198 CA CYS A 16 5.675 -9.760 3.897 1.00 0.00 C ATOM 199 C CYS A 16 5.004 -11.088 3.543 1.00 0.00 C ATOM 200 O CYS A 16 5.488 -12.153 3.922 1.00 0.00 O ATOM 201 CB CYS A 16 6.093 -8.980 2.649 1.00 0.00 C ATOM 202 SG CYS A 16 6.639 -7.262 2.964 1.00 0.00 S ATOM 0 H CYS A 16 7.470 -10.722 4.392 1.00 0.00 H new ATOM 0 HA CYS A 16 4.962 -9.123 4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.902 -9.519 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.254 -8.958 1.954 1.00 0.00 H new ATOM 206 N THR A 17 3.900 -10.982 2.818 1.00 0.00 N ATOM 207 CA THR A 17 3.158 -12.163 2.408 1.00 0.00 C ATOM 208 C THR A 17 3.290 -12.378 0.899 1.00 0.00 C ATOM 209 O THR A 17 3.694 -11.472 0.172 1.00 0.00 O ATOM 210 CB THR A 17 1.709 -11.995 2.873 1.00 0.00 C ATOM 211 OG1 THR A 17 1.254 -10.837 2.180 1.00 0.00 O ATOM 212 CG2 THR A 17 1.609 -11.611 4.351 1.00 0.00 C ATOM 0 H THR A 17 3.501 -10.097 2.504 1.00 0.00 H new ATOM 0 HA THR A 17 3.561 -13.064 2.870 1.00 0.00 H new ATOM 0 HB THR A 17 1.163 -12.923 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.322 -10.656 2.422 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.560 -11.504 4.629 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.069 -12.389 4.961 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.126 -10.666 4.517 1.00 0.00 H new ATOM 220 N LEU A 18 2.943 -13.583 0.473 1.00 0.00 N ATOM 221 CA LEU A 18 3.019 -13.930 -0.936 1.00 0.00 C ATOM 222 C LEU A 18 1.700 -13.560 -1.618 1.00 0.00 C ATOM 223 O LEU A 18 1.660 -13.359 -2.832 1.00 0.00 O ATOM 224 CB LEU A 18 3.408 -15.399 -1.107 1.00 0.00 C ATOM 225 CG LEU A 18 4.870 -15.744 -0.817 1.00 0.00 C ATOM 226 CD1 LEU A 18 4.973 -16.901 0.180 1.00 0.00 C ATOM 227 CD2 LEU A 18 5.633 -16.033 -2.111 1.00 0.00 C ATOM 0 H LEU A 18 2.608 -14.332 1.079 1.00 0.00 H new ATOM 0 HA LEU A 18 3.806 -13.358 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.777 -16.000 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.181 -15.698 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 18 5.340 -14.876 -0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.023 -17.126 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.488 -16.620 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.481 -17.782 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.669 -16.275 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.171 -16.876 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.603 -15.154 -2.755 1.00 0.00 H new ATOM 238 N GLU A 19 0.655 -13.479 -0.810 1.00 0.00 N ATOM 239 CA GLU A 19 -0.662 -13.136 -1.321 1.00 0.00 C ATOM 240 C GLU A 19 -0.565 -11.954 -2.287 1.00 0.00 C ATOM 241 O GLU A 19 0.424 -11.222 -2.282 1.00 0.00 O ATOM 242 CB GLU A 19 -1.631 -12.830 -0.177 1.00 0.00 C ATOM 243 CG GLU A 19 -2.675 -13.940 -0.032 1.00 0.00 C ATOM 244 CD GLU A 19 -2.006 -15.296 0.201 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.802 -15.350 0.492 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.782 -16.317 0.070 1.00 0.00 O ATOM 0 H GLU A 19 0.692 -13.645 0.196 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.054 -13.995 -1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.077 -12.723 0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.130 -11.879 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.341 -13.711 0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.291 -13.984 -0.930 1.00 0.00 H new ATOM 252 N TYR A 20 -1.605 -11.804 -3.096 1.00 0.00 N ATOM 253 CA TYR A 20 -1.649 -10.724 -4.066 1.00 0.00 C ATOM 254 C TYR A 20 -2.778 -9.744 -3.745 1.00 0.00 C ATOM 255 O TYR A 20 -3.944 -10.133 -3.685 1.00 0.00 O ATOM 256 CB TYR A 20 -1.930 -11.383 -5.418 1.00 0.00 C ATOM 257 CG TYR A 20 -1.393 -10.600 -6.617 1.00 0.00 C ATOM 258 CD1 TYR A 20 -1.520 -9.226 -6.656 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.780 -11.266 -7.658 1.00 0.00 C ATOM 260 CE1 TYR A 20 -1.013 -8.488 -7.784 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.273 -10.528 -8.787 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.416 -9.176 -8.794 1.00 0.00 C ATOM 263 OH TYR A 20 0.063 -8.478 -9.859 1.00 0.00 O ATOM 0 H TYR A 20 -2.423 -12.413 -3.099 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.714 -10.164 -4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.490 -12.380 -5.422 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.007 -11.509 -5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.999 -8.705 -5.841 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.680 -12.341 -7.627 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.105 -7.413 -7.827 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.209 -11.037 -9.608 1.00 0.00 H new ATOM 0 HH TYR A 20 0.464 -9.098 -10.503 1.00 0.00 H new ATOM 272 N ARG A 21 -2.394 -8.492 -3.546 1.00 0.00 N ATOM 273 CA ARG A 21 -3.360 -7.453 -3.232 1.00 0.00 C ATOM 274 C ARG A 21 -2.954 -6.134 -3.894 1.00 0.00 C ATOM 275 O ARG A 21 -2.105 -5.411 -3.376 1.00 0.00 O ATOM 276 CB ARG A 21 -3.472 -7.244 -1.721 1.00 0.00 C ATOM 277 CG ARG A 21 -4.917 -7.418 -1.250 1.00 0.00 C ATOM 278 CD ARG A 21 -5.043 -8.604 -0.291 1.00 0.00 C ATOM 279 NE ARG A 21 -4.671 -9.857 -0.986 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.086 -11.075 -0.611 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.887 -11.212 0.455 1.00 0.00 N ATOM 282 NH2 ARG A 21 -4.698 -12.157 -1.300 1.00 0.00 N ATOM 0 H ARG A 21 -1.426 -8.173 -3.596 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.329 -7.773 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.829 -7.955 -1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.118 -6.246 -1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.254 -6.508 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.568 -7.571 -2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.398 -8.453 0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.065 -8.674 0.082 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.061 -9.789 -1.801 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.181 -10.389 0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.203 -12.139 0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.087 -12.054 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.014 -13.084 -1.014 1.00 0.00 H new ATOM 293 N PRO A 22 -3.599 -5.853 -5.058 1.00 0.00 N ATOM 294 CA PRO A 22 -3.314 -4.635 -5.796 1.00 0.00 C ATOM 295 C PRO A 22 -3.947 -3.420 -5.113 1.00 0.00 C ATOM 296 O PRO A 22 -5.126 -3.445 -4.761 1.00 0.00 O ATOM 297 CB PRO A 22 -3.860 -4.882 -7.192 1.00 0.00 C ATOM 298 CG PRO A 22 -4.838 -6.039 -7.058 1.00 0.00 C ATOM 299 CD PRO A 22 -4.610 -6.686 -5.702 1.00 0.00 C ATOM 0 HA PRO A 22 -2.249 -4.407 -5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.357 -3.993 -7.580 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.057 -5.127 -7.888 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.865 -5.683 -7.144 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.684 -6.764 -7.858 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.530 -6.715 -5.118 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.267 -7.715 -5.807 1.00 0.00 H new ATOM 304 N LEU A 23 -3.137 -2.385 -4.947 1.00 0.00 N ATOM 305 CA LEU A 23 -3.602 -1.164 -4.313 1.00 0.00 C ATOM 306 C LEU A 23 -3.393 0.013 -5.267 1.00 0.00 C ATOM 307 O LEU A 23 -2.674 -0.107 -6.258 1.00 0.00 O ATOM 308 CB LEU A 23 -2.931 -0.978 -2.951 1.00 0.00 C ATOM 309 CG LEU A 23 -3.569 -1.729 -1.780 1.00 0.00 C ATOM 310 CD1 LEU A 23 -3.771 -3.207 -2.121 1.00 0.00 C ATOM 311 CD2 LEU A 23 -2.754 -1.542 -0.499 1.00 0.00 C ATOM 0 H LEU A 23 -2.160 -2.367 -5.241 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.671 -1.224 -4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.891 -1.293 -3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.924 0.086 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.556 -1.303 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.226 -3.717 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.424 -3.294 -2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.807 -3.664 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.229 -2.086 0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.745 -1.925 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.706 -0.482 -0.250 1.00 0.00 H new ATOM 322 N CYS A 24 -4.034 1.125 -4.935 1.00 0.00 N ATOM 323 CA CYS A 24 -3.927 2.322 -5.751 1.00 0.00 C ATOM 324 C CYS A 24 -3.719 3.519 -4.821 1.00 0.00 C ATOM 325 O CYS A 24 -4.641 3.930 -4.118 1.00 0.00 O ATOM 326 CB CYS A 24 -5.150 2.504 -6.651 1.00 0.00 C ATOM 327 SG CYS A 24 -5.224 4.108 -7.531 1.00 0.00 S ATOM 0 H CYS A 24 -4.629 1.221 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.074 2.233 -6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.164 1.701 -7.387 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.049 2.397 -6.044 1.00 0.00 H new ATOM 331 N GLY A 25 -2.504 4.045 -4.848 1.00 0.00 N ATOM 332 CA GLY A 25 -2.164 5.187 -4.016 1.00 0.00 C ATOM 333 C GLY A 25 -2.812 6.466 -4.549 1.00 0.00 C ATOM 334 O GLY A 25 -3.409 6.462 -5.625 1.00 0.00 O ATOM 0 H GLY A 25 -1.742 3.702 -5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.494 5.007 -2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.081 5.309 -3.985 1.00 0.00 H new ATOM 338 N SER A 26 -2.671 7.531 -3.774 1.00 0.00 N ATOM 339 CA SER A 26 -3.235 8.815 -4.156 1.00 0.00 C ATOM 340 C SER A 26 -2.428 9.420 -5.306 1.00 0.00 C ATOM 341 O SER A 26 -2.934 10.259 -6.049 1.00 0.00 O ATOM 342 CB SER A 26 -3.267 9.778 -2.966 1.00 0.00 C ATOM 343 OG SER A 26 -3.811 11.046 -3.321 1.00 0.00 O ATOM 0 H SER A 26 -2.174 7.531 -2.883 1.00 0.00 H new ATOM 0 HA SER A 26 -4.261 8.653 -4.486 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.859 9.341 -2.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.256 9.912 -2.581 1.00 0.00 H new ATOM 0 HG SER A 26 -3.816 11.631 -2.535 1.00 0.00 H new ATOM 348 N ASP A 27 -1.187 8.969 -5.417 1.00 0.00 N ATOM 349 CA ASP A 27 -0.305 9.456 -6.464 1.00 0.00 C ATOM 350 C ASP A 27 -0.527 8.632 -7.735 1.00 0.00 C ATOM 351 O ASP A 27 0.220 8.765 -8.703 1.00 0.00 O ATOM 352 CB ASP A 27 1.164 9.314 -6.058 1.00 0.00 C ATOM 353 CG ASP A 27 1.591 7.898 -5.663 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.901 7.214 -4.892 1.00 0.00 O ATOM 355 OD2 ASP A 27 2.698 7.496 -6.191 1.00 0.00 O ATOM 0 H ASP A 27 -0.772 8.272 -4.799 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.531 10.509 -6.634 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.788 9.648 -6.887 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.361 9.984 -5.221 1.00 0.00 H new ATOM 360 N ASN A 28 -1.556 7.800 -7.690 1.00 0.00 N ATOM 361 CA ASN A 28 -1.885 6.955 -8.825 1.00 0.00 C ATOM 362 C ASN A 28 -0.819 5.867 -8.972 1.00 0.00 C ATOM 363 O ASN A 28 -0.475 5.479 -10.087 1.00 0.00 O ATOM 364 CB ASN A 28 -1.919 7.765 -10.123 1.00 0.00 C ATOM 365 CG ASN A 28 -2.632 6.991 -11.233 1.00 0.00 C ATOM 366 OD1 ASN A 28 -2.446 5.799 -11.414 1.00 0.00 O ATOM 367 ND2 ASN A 28 -3.459 7.733 -11.964 1.00 0.00 N ATOM 0 H ASN A 28 -2.173 7.693 -6.885 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.868 6.519 -8.647 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.428 8.713 -9.951 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.902 8.001 -10.435 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.984 7.309 -12.729 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.569 8.726 -11.760 1.00 0.00 H new ATOM 373 N LYS A 29 -0.326 5.409 -7.831 1.00 0.00 N ATOM 374 CA LYS A 29 0.695 4.374 -7.820 1.00 0.00 C ATOM 375 C LYS A 29 0.041 3.021 -7.531 1.00 0.00 C ATOM 376 O LYS A 29 -0.435 2.782 -6.423 1.00 0.00 O ATOM 377 CB LYS A 29 1.814 4.737 -6.842 1.00 0.00 C ATOM 378 CG LYS A 29 3.106 5.076 -7.588 1.00 0.00 C ATOM 379 CD LYS A 29 4.329 4.845 -6.698 1.00 0.00 C ATOM 380 CE LYS A 29 5.430 5.862 -7.004 1.00 0.00 C ATOM 381 NZ LYS A 29 6.485 5.811 -5.968 1.00 0.00 N ATOM 0 H LYS A 29 -0.614 5.735 -6.908 1.00 0.00 H new ATOM 0 HA LYS A 29 1.170 4.296 -8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.508 5.588 -6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.991 3.904 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.184 4.462 -8.486 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.080 6.116 -7.914 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.040 4.921 -5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.709 3.835 -6.851 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.863 5.655 -7.983 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.005 6.865 -7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.224 6.507 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.071 6.031 -5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.902 4.859 -5.944 1.00 0.00 H new ATOM 391 N THR A 30 0.037 2.173 -8.549 1.00 0.00 N ATOM 392 CA THR A 30 -0.551 0.851 -8.419 1.00 0.00 C ATOM 393 C THR A 30 0.479 -0.139 -7.872 1.00 0.00 C ATOM 394 O THR A 30 1.487 -0.413 -8.520 1.00 0.00 O ATOM 395 CB THR A 30 -1.116 0.449 -9.783 1.00 0.00 C ATOM 396 OG1 THR A 30 -2.159 1.391 -10.019 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.836 -0.900 -9.744 1.00 0.00 C ATOM 0 H THR A 30 0.432 2.376 -9.467 1.00 0.00 H new ATOM 0 HA THR A 30 -1.370 0.851 -7.699 1.00 0.00 H new ATOM 0 HB THR A 30 -0.307 0.408 -10.512 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.285 1.504 -10.984 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.218 -1.138 -10.737 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.138 -1.676 -9.428 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.666 -0.849 -9.039 1.00 0.00 H new ATOM 405 N TYR A 31 0.189 -0.649 -6.684 1.00 0.00 N ATOM 406 CA TYR A 31 1.077 -1.603 -6.043 1.00 0.00 C ATOM 407 C TYR A 31 0.513 -3.023 -6.131 1.00 0.00 C ATOM 408 O TYR A 31 -0.664 -3.209 -6.436 1.00 0.00 O ATOM 409 CB TYR A 31 1.151 -1.188 -4.572 1.00 0.00 C ATOM 410 CG TYR A 31 1.640 0.245 -4.354 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.992 0.504 -4.248 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.731 1.279 -4.263 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.453 1.852 -4.043 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.192 2.628 -4.058 1.00 0.00 C ATOM 415 CZ TYR A 31 2.531 2.847 -3.958 1.00 0.00 C ATOM 416 OH TYR A 31 2.966 4.121 -3.764 1.00 0.00 O ATOM 0 H TYR A 31 -0.648 -0.419 -6.149 1.00 0.00 H new ATOM 0 HA TYR A 31 2.053 -1.603 -6.528 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.163 -1.296 -4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.816 -1.872 -4.045 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.704 -0.305 -4.319 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.327 1.077 -4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.508 2.068 -3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.491 3.447 -3.985 1.00 0.00 H new ATOM 0 HH TYR A 31 2.197 4.727 -3.724 1.00 0.00 H new ATOM 425 N GLY A 32 1.380 -3.988 -5.860 1.00 0.00 N ATOM 426 CA GLY A 32 0.983 -5.385 -5.905 1.00 0.00 C ATOM 427 C GLY A 32 0.474 -5.855 -4.542 1.00 0.00 C ATOM 428 O GLY A 32 -0.424 -6.693 -4.465 1.00 0.00 O ATOM 0 H GLY A 32 2.356 -3.830 -5.609 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.204 -5.521 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.831 -5.998 -6.212 1.00 0.00 H new ATOM 432 N ASN A 33 1.069 -5.294 -3.498 1.00 0.00 N ATOM 433 CA ASN A 33 0.686 -5.646 -2.141 1.00 0.00 C ATOM 434 C ASN A 33 0.807 -4.411 -1.246 1.00 0.00 C ATOM 435 O ASN A 33 1.402 -3.410 -1.640 1.00 0.00 O ATOM 436 CB ASN A 33 1.602 -6.732 -1.575 1.00 0.00 C ATOM 437 CG ASN A 33 1.125 -8.125 -1.992 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.225 -8.285 -2.800 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.777 -9.121 -1.398 1.00 0.00 N ATOM 0 H ASN A 33 1.813 -4.599 -3.565 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.339 -6.015 -2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.621 -6.572 -1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.626 -6.662 -0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.533 -10.088 -1.610 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.521 -8.917 -0.731 1.00 0.00 H new ATOM 445 N LYS A 34 0.232 -4.523 -0.057 1.00 0.00 N ATOM 446 CA LYS A 34 0.268 -3.428 0.898 1.00 0.00 C ATOM 447 C LYS A 34 1.714 -3.189 1.339 1.00 0.00 C ATOM 448 O LYS A 34 2.037 -2.128 1.872 1.00 0.00 O ATOM 449 CB LYS A 34 -0.693 -3.696 2.057 1.00 0.00 C ATOM 450 CG LYS A 34 -0.016 -3.432 3.403 1.00 0.00 C ATOM 451 CD LYS A 34 -0.886 -3.923 4.561 1.00 0.00 C ATOM 452 CE LYS A 34 -0.236 -3.607 5.909 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.225 -3.726 7.003 1.00 0.00 N ATOM 0 H LYS A 34 -0.261 -5.355 0.267 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.080 -2.505 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.574 -3.061 1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.039 -4.729 2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.951 -3.934 3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.175 -2.365 3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.868 -3.452 4.508 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.043 -4.998 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.595 -4.289 6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.177 -2.598 5.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.767 -3.508 7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.005 -3.058 6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.600 -4.696 7.028 1.00 0.00 H new ATOM 463 N CYS A 35 2.544 -4.194 1.102 1.00 0.00 N ATOM 464 CA CYS A 35 3.948 -4.107 1.470 1.00 0.00 C ATOM 465 C CYS A 35 4.628 -3.105 0.534 1.00 0.00 C ATOM 466 O CYS A 35 5.352 -2.220 0.987 1.00 0.00 O ATOM 467 CB CYS A 35 4.628 -5.476 1.431 1.00 0.00 C ATOM 468 SG CYS A 35 4.769 -6.309 3.054 1.00 0.00 S ATOM 0 H CYS A 35 2.272 -5.072 0.660 1.00 0.00 H new ATOM 0 HA CYS A 35 4.037 -3.760 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.071 -6.123 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.627 -5.358 1.011 1.00 0.00 H new ATOM 472 N ASN A 36 4.370 -3.277 -0.754 1.00 0.00 N ATOM 473 CA ASN A 36 4.948 -2.400 -1.757 1.00 0.00 C ATOM 474 C ASN A 36 4.440 -0.974 -1.535 1.00 0.00 C ATOM 475 O ASN A 36 5.219 -0.023 -1.559 1.00 0.00 O ATOM 476 CB ASN A 36 4.541 -2.831 -3.167 1.00 0.00 C ATOM 477 CG ASN A 36 5.404 -3.997 -3.654 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.292 -3.845 -4.476 1.00 0.00 O ATOM 479 ND2 ASN A 36 5.094 -5.167 -3.103 1.00 0.00 N ATOM 0 H ASN A 36 3.768 -4.011 -1.126 1.00 0.00 H new ATOM 0 HA ASN A 36 6.033 -2.451 -1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 36 3.491 -3.124 -3.173 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.641 -1.989 -3.852 1.00 0.00 H new ATOM 0 HD21 ASN A 36 5.612 -6.006 -3.363 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.338 -5.225 -2.420 1.00 0.00 H new ATOM 485 N PHE A 37 3.136 -0.870 -1.323 1.00 0.00 N ATOM 486 CA PHE A 37 2.515 0.424 -1.096 1.00 0.00 C ATOM 487 C PHE A 37 3.085 1.093 0.156 1.00 0.00 C ATOM 488 O PHE A 37 3.496 2.252 0.111 1.00 0.00 O ATOM 489 CB PHE A 37 1.020 0.172 -0.889 1.00 0.00 C ATOM 490 CG PHE A 37 0.250 1.389 -0.374 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.159 1.620 0.964 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.343 2.241 -1.253 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.556 2.749 1.442 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.058 3.370 -0.774 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.149 3.601 0.564 1.00 0.00 C ATOM 0 H PHE A 37 2.492 -1.661 -1.304 1.00 0.00 H new ATOM 0 HA PHE A 37 2.703 1.081 -1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.582 -0.149 -1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.895 -0.650 -0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.631 0.944 1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.270 2.059 -2.315 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.629 2.931 2.504 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.530 4.046 -1.472 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.692 4.461 0.928 1.00 0.00 H new ATOM 504 N CYS A 38 3.092 0.335 1.242 1.00 0.00 N ATOM 505 CA CYS A 38 3.605 0.842 2.504 1.00 0.00 C ATOM 506 C CYS A 38 5.072 1.232 2.305 1.00 0.00 C ATOM 507 O CYS A 38 5.522 2.252 2.825 1.00 0.00 O ATOM 508 CB CYS A 38 3.434 -0.176 3.633 1.00 0.00 C ATOM 509 SG CYS A 38 1.866 -0.032 4.566 1.00 0.00 S ATOM 0 H CYS A 38 2.751 -0.626 1.275 1.00 0.00 H new ATOM 0 HA CYS A 38 3.034 1.720 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.499 -1.179 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.266 -0.068 4.329 1.00 0.00 H new ATOM 513 N ASN A 39 5.775 0.400 1.551 1.00 0.00 N ATOM 514 CA ASN A 39 7.180 0.646 1.276 1.00 0.00 C ATOM 515 C ASN A 39 7.335 2.020 0.619 1.00 0.00 C ATOM 516 O ASN A 39 8.322 2.714 0.852 1.00 0.00 O ATOM 517 CB ASN A 39 7.745 -0.404 0.316 1.00 0.00 C ATOM 518 CG ASN A 39 8.898 -1.175 0.964 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.978 -0.655 1.188 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.608 -2.441 1.251 1.00 0.00 N ATOM 0 H ASN A 39 5.398 -0.445 1.122 1.00 0.00 H new ATOM 0 HA ASN A 39 7.721 0.600 2.221 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.956 -1.098 0.025 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.094 0.082 -0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.311 -3.039 1.685 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.683 -2.814 1.037 1.00 0.00 H new ATOM 526 N ALA A 40 6.344 2.369 -0.187 1.00 0.00 N ATOM 527 CA ALA A 40 6.358 3.647 -0.879 1.00 0.00 C ATOM 528 C ALA A 40 5.872 4.742 0.072 1.00 0.00 C ATOM 529 O ALA A 40 6.297 5.891 -0.030 1.00 0.00 O ATOM 530 CB ALA A 40 5.503 3.551 -2.144 1.00 0.00 C ATOM 0 H ALA A 40 5.526 1.790 -0.377 1.00 0.00 H new ATOM 0 HA ALA A 40 7.371 3.905 -1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.513 4.509 -2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.907 2.779 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.479 3.296 -1.872 1.00 0.00 H new ATOM 536 N VAL A 41 4.988 4.346 0.977 1.00 0.00 N ATOM 537 CA VAL A 41 4.440 5.280 1.946 1.00 0.00 C ATOM 538 C VAL A 41 5.536 5.685 2.933 1.00 0.00 C ATOM 539 O VAL A 41 5.885 6.860 3.032 1.00 0.00 O ATOM 540 CB VAL A 41 3.217 4.667 2.630 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.933 5.355 3.966 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.992 4.721 1.713 1.00 0.00 C ATOM 0 H VAL A 41 4.638 3.391 1.059 1.00 0.00 H new ATOM 0 HA VAL A 41 4.097 6.188 1.450 1.00 0.00 H new ATOM 0 HB VAL A 41 3.437 3.619 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.059 4.900 4.431 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.794 5.241 4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.743 6.415 3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.136 4.279 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.770 5.759 1.464 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.197 4.164 0.799 1.00 0.00 H new ATOM 552 N VAL A 42 6.049 4.689 3.641 1.00 0.00 N ATOM 553 CA VAL A 42 7.098 4.927 4.617 1.00 0.00 C ATOM 554 C VAL A 42 8.277 5.623 3.934 1.00 0.00 C ATOM 555 O VAL A 42 9.033 6.348 4.579 1.00 0.00 O ATOM 556 CB VAL A 42 7.492 3.612 5.294 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.936 3.235 4.962 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.279 3.689 6.808 1.00 0.00 C ATOM 0 H VAL A 42 5.757 3.715 3.558 1.00 0.00 H new ATOM 0 HA VAL A 42 6.741 5.590 5.406 1.00 0.00 H new ATOM 0 HB VAL A 42 6.844 2.827 4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 42 9.190 2.297 5.456 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.043 3.118 3.884 1.00 0.00 H new ATOM 0 HG13 VAL A 42 9.606 4.021 5.310 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.567 2.742 7.265 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.890 4.491 7.221 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.228 3.889 7.018 1.00 0.00 H new ATOM 568 N GLU A 43 8.396 5.380 2.637 1.00 0.00 N ATOM 569 CA GLU A 43 9.469 5.975 1.860 1.00 0.00 C ATOM 570 C GLU A 43 9.233 7.476 1.690 1.00 0.00 C ATOM 571 O GLU A 43 10.173 8.267 1.749 1.00 0.00 O ATOM 572 CB GLU A 43 9.609 5.285 0.501 1.00 0.00 C ATOM 573 CG GLU A 43 10.781 4.302 0.503 1.00 0.00 C ATOM 574 CD GLU A 43 11.642 4.473 -0.750 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.990 5.607 -1.112 1.00 0.00 O ATOM 576 OE2 GLU A 43 11.953 3.376 -1.353 1.00 0.00 O ATOM 0 H GLU A 43 7.767 4.779 2.105 1.00 0.00 H new ATOM 0 HA GLU A 43 10.404 5.834 2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.687 4.756 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.759 6.033 -0.277 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.391 4.460 1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.404 3.281 0.553 1.00 0.00 H new ATOM 582 N SER A 44 7.971 7.825 1.483 1.00 0.00 N ATOM 583 CA SER A 44 7.599 9.218 1.305 1.00 0.00 C ATOM 584 C SER A 44 7.264 9.848 2.659 1.00 0.00 C ATOM 585 O SER A 44 6.304 10.608 2.773 1.00 0.00 O ATOM 586 CB SER A 44 6.413 9.354 0.348 1.00 0.00 C ATOM 587 OG SER A 44 6.632 10.362 -0.635 1.00 0.00 O ATOM 0 H SER A 44 7.194 7.167 1.435 1.00 0.00 H new ATOM 0 HA SER A 44 8.447 9.745 0.867 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.235 8.399 -0.146 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.514 9.592 0.917 1.00 0.00 H new ATOM 0 HG SER A 44 5.853 10.416 -1.227 1.00 0.00 H new ATOM 592 N ASN A 45 8.074 9.508 3.650 1.00 0.00 N ATOM 593 CA ASN A 45 7.875 10.031 4.991 1.00 0.00 C ATOM 594 C ASN A 45 6.507 9.584 5.510 1.00 0.00 C ATOM 595 O ASN A 45 6.005 10.127 6.494 1.00 0.00 O ATOM 596 CB ASN A 45 7.907 11.560 4.997 1.00 0.00 C ATOM 597 CG ASN A 45 9.340 12.078 5.134 1.00 0.00 C ATOM 598 OD1 ASN A 45 10.282 11.525 4.589 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.452 13.167 5.888 1.00 0.00 N ATOM 0 H ASN A 45 8.869 8.877 3.552 1.00 0.00 H new ATOM 0 HA ASN A 45 8.678 9.652 5.623 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.466 11.940 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.300 11.937 5.820 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.368 13.590 6.040 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.622 13.579 6.315 1.00 0.00 H new ATOM 605 N GLY A 46 5.943 8.600 4.826 1.00 0.00 N ATOM 606 CA GLY A 46 4.641 8.075 5.205 1.00 0.00 C ATOM 607 C GLY A 46 3.535 9.094 4.925 1.00 0.00 C ATOM 608 O GLY A 46 2.526 9.128 5.627 1.00 0.00 O ATOM 0 H GLY A 46 6.363 8.152 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.441 7.156 4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.643 7.818 6.264 1.00 0.00 H new ATOM 612 N THR A 47 3.765 9.901 3.900 1.00 0.00 N ATOM 613 CA THR A 47 2.799 10.919 3.519 1.00 0.00 C ATOM 614 C THR A 47 1.814 10.360 2.491 1.00 0.00 C ATOM 615 O THR A 47 0.640 10.732 2.486 1.00 0.00 O ATOM 616 CB THR A 47 3.574 12.139 3.017 1.00 0.00 C ATOM 617 OG1 THR A 47 4.322 11.645 1.910 1.00 0.00 O ATOM 618 CG2 THR A 47 4.640 12.605 4.010 1.00 0.00 C ATOM 0 H THR A 47 4.605 9.871 3.322 1.00 0.00 H new ATOM 0 HA THR A 47 2.192 11.228 4.370 1.00 0.00 H new ATOM 0 HB THR A 47 2.878 12.955 2.822 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.275 11.631 2.139 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.160 13.473 3.605 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.165 12.874 4.954 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.355 11.800 4.180 1.00 0.00 H new ATOM 626 N LEU A 48 2.325 9.477 1.647 1.00 0.00 N ATOM 627 CA LEU A 48 1.504 8.864 0.617 1.00 0.00 C ATOM 628 C LEU A 48 0.281 8.213 1.266 1.00 0.00 C ATOM 629 O LEU A 48 0.407 7.501 2.262 1.00 0.00 O ATOM 630 CB LEU A 48 2.336 7.899 -0.229 1.00 0.00 C ATOM 631 CG LEU A 48 1.751 7.524 -1.592 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.618 6.506 -1.441 1.00 0.00 C ATOM 633 CD2 LEU A 48 1.302 8.770 -2.358 1.00 0.00 C ATOM 0 H LEU A 48 3.298 9.171 1.655 1.00 0.00 H new ATOM 0 HA LEU A 48 1.135 9.621 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.319 8.342 -0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.487 6.984 0.343 1.00 0.00 H new ATOM 0 HG LEU A 48 2.536 7.049 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.220 6.256 -2.424 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.001 5.603 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.175 6.932 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.890 8.475 -3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.539 9.295 -1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.156 9.429 -2.514 1.00 0.00 H new ATOM 644 N THR A 49 -0.875 8.479 0.676 1.00 0.00 N ATOM 645 CA THR A 49 -2.120 7.928 1.184 1.00 0.00 C ATOM 646 C THR A 49 -2.704 6.922 0.190 1.00 0.00 C ATOM 647 O THR A 49 -2.432 6.997 -1.007 1.00 0.00 O ATOM 648 CB THR A 49 -3.062 9.093 1.494 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.150 9.803 0.262 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.445 10.102 2.463 1.00 0.00 C ATOM 0 H THR A 49 -0.976 9.069 -0.150 1.00 0.00 H new ATOM 0 HA THR A 49 -1.957 7.369 2.106 1.00 0.00 H new ATOM 0 HB THR A 49 -3.991 8.708 1.915 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.744 10.575 0.371 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.154 10.908 2.649 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.206 9.605 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.534 10.514 2.028 1.00 0.00 H new ATOM 658 N LEU A 50 -3.495 6.002 0.723 1.00 0.00 N ATOM 659 CA LEU A 50 -4.119 4.982 -0.103 1.00 0.00 C ATOM 660 C LEU A 50 -5.408 5.541 -0.708 1.00 0.00 C ATOM 661 O LEU A 50 -6.320 5.933 0.019 1.00 0.00 O ATOM 662 CB LEU A 50 -4.323 3.695 0.699 1.00 0.00 C ATOM 663 CG LEU A 50 -4.755 2.466 -0.104 1.00 0.00 C ATOM 664 CD1 LEU A 50 -4.223 1.181 0.533 1.00 0.00 C ATOM 665 CD2 LEU A 50 -6.274 2.432 -0.280 1.00 0.00 C ATOM 0 H LEU A 50 -3.718 5.942 1.716 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.467 4.712 -0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.391 3.459 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.072 3.884 1.468 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.317 2.537 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.544 0.323 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.134 1.214 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.611 1.090 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.554 1.549 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.753 2.396 0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.599 3.327 -0.810 1.00 0.00 H new ATOM 676 N SER A 51 -5.443 5.560 -2.032 1.00 0.00 N ATOM 677 CA SER A 51 -6.605 6.065 -2.743 1.00 0.00 C ATOM 678 C SER A 51 -7.756 5.061 -2.643 1.00 0.00 C ATOM 679 O SER A 51 -8.893 5.440 -2.368 1.00 0.00 O ATOM 680 CB SER A 51 -6.274 6.347 -4.209 1.00 0.00 C ATOM 681 OG SER A 51 -6.755 7.621 -4.630 1.00 0.00 O ATOM 0 H SER A 51 -4.685 5.234 -2.631 1.00 0.00 H new ATOM 0 HA SER A 51 -6.908 7.004 -2.280 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.194 6.302 -4.352 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.711 5.569 -4.835 1.00 0.00 H new ATOM 0 HG SER A 51 -6.522 7.764 -5.571 1.00 0.00 H new ATOM 686 N HIS A 52 -7.421 3.799 -2.873 1.00 0.00 N ATOM 687 CA HIS A 52 -8.412 2.738 -2.812 1.00 0.00 C ATOM 688 C HIS A 52 -7.725 1.384 -2.992 1.00 0.00 C ATOM 689 O HIS A 52 -6.535 1.322 -3.300 1.00 0.00 O ATOM 690 CB HIS A 52 -9.527 2.979 -3.831 1.00 0.00 C ATOM 691 CG HIS A 52 -9.087 2.835 -5.268 1.00 0.00 C ATOM 692 ND1 HIS A 52 -9.253 1.666 -5.991 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.486 3.726 -6.109 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.770 1.856 -7.210 1.00 0.00 C ATOM 695 NE2 HIS A 52 -8.294 3.132 -7.281 1.00 0.00 N ATOM 0 H HIS A 52 -6.477 3.488 -3.102 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.889 2.735 -1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.339 2.278 -3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.930 3.981 -3.684 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.675 0.805 -5.644 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.213 4.742 -5.863 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.756 1.128 -8.008 1.00 0.00 H new ATOM 703 N PHE A 53 -8.503 0.330 -2.792 1.00 0.00 N ATOM 704 CA PHE A 53 -7.984 -1.021 -2.928 1.00 0.00 C ATOM 705 C PHE A 53 -8.271 -1.579 -4.324 1.00 0.00 C ATOM 706 O PHE A 53 -9.176 -1.108 -5.011 1.00 0.00 O ATOM 707 CB PHE A 53 -8.704 -1.883 -1.889 1.00 0.00 C ATOM 708 CG PHE A 53 -8.113 -1.782 -0.481 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.843 -0.561 0.057 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.859 -2.910 0.233 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.296 -0.467 1.363 1.00 0.00 C ATOM 712 CE2 PHE A 53 -7.312 -2.816 1.540 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.041 -1.596 2.077 1.00 0.00 C ATOM 0 H PHE A 53 -9.489 0.384 -2.537 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.904 -1.023 -2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.753 -1.591 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.674 -2.924 -2.211 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.045 0.336 -0.510 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.073 -3.879 -0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.082 0.502 1.790 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.111 -3.713 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.623 -1.524 3.070 1.00 0.00 H new ATOM 722 N GLY A 54 -7.484 -2.576 -4.700 1.00 0.00 N ATOM 723 CA GLY A 54 -7.641 -3.204 -6.001 1.00 0.00 C ATOM 724 C GLY A 54 -6.928 -2.400 -7.089 1.00 0.00 C ATOM 725 O GLY A 54 -6.853 -1.173 -7.011 1.00 0.00 O ATOM 0 H GLY A 54 -6.735 -2.965 -4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.239 -4.217 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.701 -3.289 -6.242 1.00 0.00 H new ATOM 729 N LYS A 55 -6.420 -3.120 -8.077 1.00 0.00 N ATOM 730 CA LYS A 55 -5.714 -2.489 -9.180 1.00 0.00 C ATOM 731 C LYS A 55 -6.481 -1.241 -9.621 1.00 0.00 C ATOM 732 O LYS A 55 -7.690 -1.296 -9.842 1.00 0.00 O ATOM 733 CB LYS A 55 -5.473 -3.494 -10.307 1.00 0.00 C ATOM 734 CG LYS A 55 -4.783 -2.826 -11.499 1.00 0.00 C ATOM 735 CD LYS A 55 -5.810 -2.231 -12.464 1.00 0.00 C ATOM 736 CE LYS A 55 -5.147 -1.801 -13.774 1.00 0.00 C ATOM 737 NZ LYS A 55 -5.140 -2.921 -14.742 1.00 0.00 N ATOM 0 H LYS A 55 -6.483 -4.136 -8.138 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.725 -2.160 -8.862 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.859 -4.316 -9.941 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -6.423 -3.923 -10.626 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.115 -2.041 -11.144 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.167 -3.556 -12.023 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.589 -2.965 -12.670 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.296 -1.373 -12.000 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.681 -0.950 -14.197 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.126 -1.472 -13.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.687 -2.613 -15.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.611 -3.722 -14.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.118 -3.216 -14.939 1.00 0.00 H new ATOM 747 N CYS A 56 -5.746 -0.144 -9.738 1.00 0.00 N ATOM 748 CA CYS A 56 -6.342 1.115 -10.149 1.00 0.00 C ATOM 749 C CYS A 56 -7.314 0.834 -11.297 1.00 0.00 C ATOM 750 O CYS A 56 -7.367 1.588 -12.268 1.00 0.00 O ATOM 751 CB CYS A 56 -5.278 2.143 -10.541 1.00 0.00 C ATOM 752 SG CYS A 56 -5.332 3.705 -9.589 1.00 0.00 S ATOM 0 H CYS A 56 -4.743 -0.102 -9.555 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.886 1.553 -9.312 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.294 1.692 -10.416 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.390 2.375 -11.600 1.00 0.00 H new