USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.017 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.25) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -7.61! C(o=-10!,f=-7.6!) USER MOD Single : B 9 SER OG : rot 180:sc=-0.00255 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.642 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.015 5.020 2.740 1.00 0.00 N ATOM 11 CA ILE A 2 2.442 5.139 2.331 1.00 0.00 C ATOM 12 C ILE A 2 2.542 5.976 1.053 1.00 0.00 C ATOM 13 O ILE A 2 3.445 6.773 0.896 1.00 0.00 O ATOM 14 CB ILE A 2 3.016 3.746 2.077 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.390 3.874 1.416 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.076 2.973 1.155 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.215 2.618 1.705 1.00 0.00 C ATOM 0 HA ILE A 2 3.008 5.626 3.125 1.00 0.00 H new ATOM 0 HB ILE A 2 3.118 3.214 3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.277 4.008 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.906 4.756 1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.483 1.978 0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.097 2.884 1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.976 3.504 0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.194 2.709 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.340 2.504 2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.700 1.744 1.305 1.00 0.00 H new ATOM 29 N VAL A 3 1.629 5.787 0.134 1.00 0.00 N ATOM 30 CA VAL A 3 1.675 6.563 -1.146 1.00 0.00 C ATOM 31 C VAL A 3 2.111 8.002 -0.880 1.00 0.00 C ATOM 32 O VAL A 3 3.072 8.475 -1.442 1.00 0.00 O ATOM 33 CB VAL A 3 0.301 6.578 -1.821 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.012 5.200 -2.404 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.789 6.951 -0.808 1.00 0.00 C ATOM 0 H VAL A 3 0.853 5.129 0.213 1.00 0.00 H new ATOM 0 HA VAL A 3 2.395 6.077 -1.805 1.00 0.00 H new ATOM 0 HB VAL A 3 0.304 7.322 -2.618 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.966 5.206 -2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.777 4.948 -3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.018 4.458 -1.605 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.760 6.957 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.799 6.220 0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.583 7.941 -0.400 1.00 0.00 H new ATOM 45 N GLU A 4 1.417 8.709 -0.039 1.00 0.00 N ATOM 46 CA GLU A 4 1.818 10.115 0.229 1.00 0.00 C ATOM 47 C GLU A 4 3.134 10.128 1.007 1.00 0.00 C ATOM 48 O GLU A 4 3.890 11.074 0.949 1.00 0.00 O ATOM 49 CB GLU A 4 0.728 10.814 1.043 1.00 0.00 C ATOM 50 CG GLU A 4 -0.397 11.261 0.108 1.00 0.00 C ATOM 51 CD GLU A 4 -0.948 12.609 0.579 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.114 12.773 1.775 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.194 13.452 -0.267 1.00 0.00 O ATOM 0 H GLU A 4 0.597 8.380 0.471 1.00 0.00 H new ATOM 0 HA GLU A 4 1.951 10.642 -0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.337 10.138 1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.145 11.675 1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.024 11.345 -0.913 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.192 10.515 0.096 1.00 0.00 H new ATOM 60 N GLN A 5 3.415 9.082 1.733 1.00 0.00 N ATOM 61 CA GLN A 5 4.685 9.036 2.510 1.00 0.00 C ATOM 62 C GLN A 5 5.866 8.880 1.548 1.00 0.00 C ATOM 63 O GLN A 5 6.938 9.404 1.776 1.00 0.00 O ATOM 64 CB GLN A 5 4.649 7.846 3.471 1.00 0.00 C ATOM 65 CG GLN A 5 5.429 8.190 4.742 1.00 0.00 C ATOM 66 CD GLN A 5 4.455 8.353 5.911 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.151 7.401 6.601 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.951 9.530 6.164 1.00 0.00 N ATOM 0 H GLN A 5 2.821 8.258 1.822 1.00 0.00 H new ATOM 0 HA GLN A 5 4.799 9.959 3.078 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.617 7.598 3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.081 6.967 2.994 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.150 7.403 4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.995 9.110 4.596 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.206 10.329 5.584 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.302 9.650 6.941 1.00 0.00 H new ATOM 77 N CYS A 6 5.678 8.160 0.475 1.00 0.00 N ATOM 78 CA CYS A 6 6.789 7.966 -0.501 1.00 0.00 C ATOM 79 C CYS A 6 6.539 8.814 -1.746 1.00 0.00 C ATOM 80 O CYS A 6 7.458 9.278 -2.392 1.00 0.00 O ATOM 81 CB CYS A 6 6.861 6.493 -0.900 1.00 0.00 C ATOM 82 SG CYS A 6 8.181 5.680 0.031 1.00 0.00 S ATOM 0 H CYS A 6 4.802 7.697 0.232 1.00 0.00 H new ATOM 0 HA CYS A 6 7.729 8.270 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.907 6.004 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.048 6.404 -1.970 1.00 0.00 H new ATOM 87 N CYS A 7 5.304 9.008 -2.094 1.00 0.00 N ATOM 88 CA CYS A 7 4.981 9.812 -3.305 1.00 0.00 C ATOM 89 C CYS A 7 5.128 11.307 -3.003 1.00 0.00 C ATOM 90 O CYS A 7 5.375 12.103 -3.887 1.00 0.00 O ATOM 91 CB CYS A 7 3.548 9.506 -3.749 1.00 0.00 C ATOM 92 SG CYS A 7 3.413 9.750 -5.538 1.00 0.00 S ATOM 0 H CYS A 7 4.496 8.643 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 7 5.673 9.550 -4.105 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.285 8.481 -3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.846 10.157 -3.227 1.00 0.00 H new ATOM 97 N THR A 8 4.988 11.700 -1.765 1.00 0.00 N ATOM 98 CA THR A 8 5.133 13.147 -1.431 1.00 0.00 C ATOM 99 C THR A 8 6.368 13.338 -0.543 1.00 0.00 C ATOM 100 O THR A 8 6.879 14.430 -0.393 1.00 0.00 O ATOM 101 CB THR A 8 3.855 13.647 -0.724 1.00 0.00 C ATOM 102 OG1 THR A 8 3.568 14.967 -1.163 1.00 0.00 O ATOM 103 CG2 THR A 8 4.023 13.651 0.803 1.00 0.00 C ATOM 0 H THR A 8 4.781 11.087 -0.976 1.00 0.00 H new ATOM 0 HA THR A 8 5.267 13.731 -2.342 1.00 0.00 H new ATOM 0 HB THR A 8 3.038 12.971 -0.976 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.756 15.290 -0.719 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.105 14.008 1.269 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.235 12.639 1.148 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.848 14.308 1.077 1.00 0.00 H new ATOM 111 N SER A 9 6.847 12.276 0.043 1.00 0.00 N ATOM 112 CA SER A 9 8.046 12.380 0.920 1.00 0.00 C ATOM 113 C SER A 9 8.962 11.181 0.660 1.00 0.00 C ATOM 114 O SER A 9 9.028 10.668 -0.440 1.00 0.00 O ATOM 115 CB SER A 9 7.609 12.380 2.386 1.00 0.00 C ATOM 116 OG SER A 9 8.392 13.321 3.109 1.00 0.00 O ATOM 0 H SER A 9 6.458 11.337 -0.048 1.00 0.00 H new ATOM 0 HA SER A 9 8.580 13.305 0.704 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.552 12.634 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.729 11.385 2.813 1.00 0.00 H new ATOM 0 HG SER A 9 8.114 13.325 4.049 1.00 0.00 H new ATOM 122 N ILE A 10 9.668 10.728 1.658 1.00 0.00 N ATOM 123 CA ILE A 10 10.573 9.562 1.457 1.00 0.00 C ATOM 124 C ILE A 10 10.311 8.519 2.543 1.00 0.00 C ATOM 125 O ILE A 10 9.900 8.840 3.641 1.00 0.00 O ATOM 126 CB ILE A 10 12.035 10.023 1.537 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.407 10.799 0.269 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.950 8.807 1.672 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.584 12.085 0.199 1.00 0.00 C ATOM 0 H ILE A 10 9.658 11.114 2.602 1.00 0.00 H new ATOM 0 HA ILE A 10 10.384 9.124 0.477 1.00 0.00 H new ATOM 0 HB ILE A 10 12.157 10.670 2.405 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.471 11.035 0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.220 10.187 -0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.987 9.137 1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.694 8.258 2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.822 8.158 0.806 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.848 12.637 -0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.523 11.837 0.175 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.793 12.699 1.075 1.00 0.00 H new ATOM 141 N CYS A 11 10.551 7.271 2.249 1.00 0.00 N ATOM 142 CA CYS A 11 10.322 6.208 3.270 1.00 0.00 C ATOM 143 C CYS A 11 11.558 5.312 3.349 1.00 0.00 C ATOM 144 O CYS A 11 12.130 4.936 2.344 1.00 0.00 O ATOM 145 CB CYS A 11 9.104 5.355 2.887 1.00 0.00 C ATOM 146 SG CYS A 11 7.929 6.338 1.923 1.00 0.00 S ATOM 0 H CYS A 11 10.895 6.941 1.347 1.00 0.00 H new ATOM 0 HA CYS A 11 10.137 6.678 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.425 4.489 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.620 4.975 3.787 1.00 0.00 H new ATOM 151 N SER A 12 11.978 4.965 4.535 1.00 0.00 N ATOM 152 CA SER A 12 13.177 4.093 4.672 1.00 0.00 C ATOM 153 C SER A 12 12.777 2.638 4.422 1.00 0.00 C ATOM 154 O SER A 12 11.699 2.210 4.782 1.00 0.00 O ATOM 155 CB SER A 12 13.750 4.230 6.083 1.00 0.00 C ATOM 156 OG SER A 12 13.017 3.396 6.970 1.00 0.00 O ATOM 0 H SER A 12 11.543 5.248 5.413 1.00 0.00 H new ATOM 0 HA SER A 12 13.931 4.394 3.945 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.803 3.950 6.089 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.694 5.268 6.412 1.00 0.00 H new ATOM 0 HG SER A 12 13.383 3.480 7.875 1.00 0.00 H new ATOM 162 N LEU A 13 13.638 1.875 3.806 1.00 0.00 N ATOM 163 CA LEU A 13 13.305 0.449 3.532 1.00 0.00 C ATOM 164 C LEU A 13 12.672 -0.174 4.778 1.00 0.00 C ATOM 165 O LEU A 13 11.623 -0.785 4.711 1.00 0.00 O ATOM 166 CB LEU A 13 14.582 -0.313 3.169 1.00 0.00 C ATOM 167 CG LEU A 13 15.220 0.315 1.929 1.00 0.00 C ATOM 168 CD1 LEU A 13 16.292 -0.625 1.375 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.147 0.546 0.861 1.00 0.00 C ATOM 0 H LEU A 13 14.556 2.177 3.481 1.00 0.00 H new ATOM 0 HA LEU A 13 12.602 0.392 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.283 -0.287 4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.351 -1.361 2.980 1.00 0.00 H new ATOM 0 HG LEU A 13 15.674 1.268 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.747 -0.178 0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.058 -0.790 2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 13 15.836 -1.578 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.603 0.994 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.692 -0.407 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.382 1.216 1.253 1.00 0.00 H new ATOM 181 N TYR A 14 13.294 -0.023 5.916 1.00 0.00 N ATOM 182 CA TYR A 14 12.715 -0.605 7.157 1.00 0.00 C ATOM 183 C TYR A 14 11.222 -0.287 7.201 1.00 0.00 C ATOM 184 O TYR A 14 10.405 -1.129 7.517 1.00 0.00 O ATOM 185 CB TYR A 14 13.408 -0.001 8.380 1.00 0.00 C ATOM 186 CG TYR A 14 12.862 -0.638 9.636 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.199 -1.960 9.955 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.019 0.094 10.482 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.692 -2.551 11.120 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.511 -0.497 11.648 1.00 0.00 C ATOM 191 CZ TYR A 14 11.848 -1.819 11.966 1.00 0.00 C ATOM 192 OH TYR A 14 11.349 -2.401 13.114 1.00 0.00 O ATOM 0 H TYR A 14 14.175 0.477 6.038 1.00 0.00 H new ATOM 0 HA TYR A 14 12.862 -1.685 7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.484 -0.161 8.317 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.247 1.077 8.407 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.850 -2.524 9.303 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.760 1.113 10.236 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.952 -3.570 11.366 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.860 0.067 12.300 1.00 0.00 H new ATOM 0 HH TYR A 14 10.782 -1.757 13.587 1.00 0.00 H new ATOM 202 N GLN A 15 10.858 0.923 6.872 1.00 0.00 N ATOM 203 CA GLN A 15 9.414 1.293 6.880 1.00 0.00 C ATOM 204 C GLN A 15 8.728 0.636 5.684 1.00 0.00 C ATOM 205 O GLN A 15 7.595 0.206 5.761 1.00 0.00 O ATOM 206 CB GLN A 15 9.263 2.814 6.778 1.00 0.00 C ATOM 207 CG GLN A 15 9.314 3.428 8.178 1.00 0.00 C ATOM 208 CD GLN A 15 8.008 3.126 8.916 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.941 3.482 8.457 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.047 2.479 10.049 1.00 0.00 N ATOM 0 H GLN A 15 11.497 1.670 6.599 1.00 0.00 H new ATOM 0 HA GLN A 15 8.957 0.951 7.809 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.059 3.228 6.159 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.319 3.065 6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.160 3.023 8.734 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.464 4.505 8.109 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.943 2.180 10.435 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.182 2.273 10.548 1.00 0.00 H new ATOM 219 N LEU A 16 9.416 0.552 4.579 1.00 0.00 N ATOM 220 CA LEU A 16 8.817 -0.080 3.371 1.00 0.00 C ATOM 221 C LEU A 16 8.694 -1.585 3.603 1.00 0.00 C ATOM 222 O LEU A 16 7.896 -2.258 2.980 1.00 0.00 O ATOM 223 CB LEU A 16 9.718 0.187 2.163 1.00 0.00 C ATOM 224 CG LEU A 16 8.859 0.589 0.964 1.00 0.00 C ATOM 225 CD1 LEU A 16 8.871 2.111 0.814 1.00 0.00 C ATOM 226 CD2 LEU A 16 9.420 -0.052 -0.307 1.00 0.00 C ATOM 0 H LEU A 16 10.369 0.895 4.461 1.00 0.00 H new ATOM 0 HA LEU A 16 7.829 0.339 3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.430 0.979 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.299 -0.704 1.925 1.00 0.00 H new ATOM 0 HG LEU A 16 7.836 0.247 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.258 2.397 -0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.469 2.569 1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.894 2.453 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.806 0.236 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.444 0.288 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.410 -1.137 -0.202 1.00 0.00 H new ATOM 238 N GLU A 17 9.473 -2.117 4.501 1.00 0.00 N ATOM 239 CA GLU A 17 9.399 -3.578 4.777 1.00 0.00 C ATOM 240 C GLU A 17 8.202 -3.857 5.682 1.00 0.00 C ATOM 241 O GLU A 17 7.735 -4.974 5.785 1.00 0.00 O ATOM 242 CB GLU A 17 10.686 -4.041 5.462 1.00 0.00 C ATOM 243 CG GLU A 17 11.877 -3.796 4.533 1.00 0.00 C ATOM 244 CD GLU A 17 13.174 -3.840 5.344 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.538 -4.918 5.784 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.780 -2.795 5.511 1.00 0.00 O ATOM 0 H GLU A 17 10.158 -1.604 5.056 1.00 0.00 H new ATOM 0 HA GLU A 17 9.282 -4.122 3.839 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.826 -3.502 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.617 -5.100 5.711 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.901 -4.552 3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.776 -2.828 4.041 1.00 0.00 H new ATOM 253 N ASN A 18 7.689 -2.846 6.324 1.00 0.00 N ATOM 254 CA ASN A 18 6.506 -3.044 7.201 1.00 0.00 C ATOM 255 C ASN A 18 5.264 -3.205 6.323 1.00 0.00 C ATOM 256 O ASN A 18 4.162 -3.369 6.809 1.00 0.00 O ATOM 257 CB ASN A 18 6.331 -1.817 8.098 1.00 0.00 C ATOM 258 CG ASN A 18 6.926 -2.099 9.479 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.955 -1.559 9.831 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.317 -2.928 10.282 1.00 0.00 N ATOM 0 H ASN A 18 8.040 -1.889 6.278 1.00 0.00 H new ATOM 0 HA ASN A 18 6.645 -3.931 7.819 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.822 -0.953 7.649 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.273 -1.570 8.191 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.705 -3.122 11.205 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.453 -3.382 9.987 1.00 0.00 H new ATOM 267 N TYR A 19 5.435 -3.142 5.030 1.00 0.00 N ATOM 268 CA TYR A 19 4.279 -3.269 4.112 1.00 0.00 C ATOM 269 C TYR A 19 4.306 -4.644 3.441 1.00 0.00 C ATOM 270 O TYR A 19 3.352 -5.058 2.811 1.00 0.00 O ATOM 271 CB TYR A 19 4.387 -2.167 3.064 1.00 0.00 C ATOM 272 CG TYR A 19 4.176 -0.830 3.741 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.877 -0.336 3.941 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.280 -0.088 4.184 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.689 0.898 4.579 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.090 1.144 4.822 1.00 0.00 C ATOM 277 CZ TYR A 19 3.793 1.637 5.020 1.00 0.00 C ATOM 278 OH TYR A 19 3.605 2.850 5.648 1.00 0.00 O ATOM 0 H TYR A 19 6.336 -3.007 4.572 1.00 0.00 H new ATOM 0 HA TYR A 19 3.341 -3.172 4.659 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.365 -2.197 2.584 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.643 -2.316 2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.024 -0.906 3.604 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.280 -0.468 4.033 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.690 1.279 4.731 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.942 1.714 5.161 1.00 0.00 H new ATOM 0 HH TYR A 19 4.475 3.231 5.891 1.00 0.00 H new ATOM 288 N CYS A 20 5.392 -5.355 3.576 1.00 0.00 N ATOM 289 CA CYS A 20 5.476 -6.702 2.951 1.00 0.00 C ATOM 290 C CYS A 20 4.668 -7.695 3.789 1.00 0.00 C ATOM 291 O CYS A 20 4.617 -7.601 4.999 1.00 0.00 O ATOM 292 CB CYS A 20 6.937 -7.156 2.895 1.00 0.00 C ATOM 293 SG CYS A 20 8.003 -5.762 2.457 1.00 0.00 S ATOM 0 H CYS A 20 6.222 -5.061 4.091 1.00 0.00 H new ATOM 0 HA CYS A 20 5.074 -6.659 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.237 -7.564 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.050 -7.955 2.162 1.00 0.00 H new ATOM 352 N ASN B 3 17.201 7.166 1.218 1.00 0.00 N ATOM 353 CA ASN B 3 16.046 8.107 1.215 1.00 0.00 C ATOM 354 C ASN B 3 15.590 8.344 -0.224 1.00 0.00 C ATOM 355 O ASN B 3 16.287 8.945 -1.017 1.00 0.00 O ATOM 356 CB ASN B 3 16.464 9.437 1.845 1.00 0.00 C ATOM 357 CG ASN B 3 17.078 9.180 3.222 1.00 0.00 C ATOM 358 OD1 ASN B 3 16.394 9.231 4.224 1.00 0.00 O ATOM 359 ND2 ASN B 3 18.350 8.903 3.314 1.00 0.00 N ATOM 0 HA ASN B 3 15.227 7.678 1.792 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.184 9.945 1.203 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.600 10.095 1.938 1.00 0.00 H new ATOM 0 HD21 ASN B 3 18.769 8.729 4.227 1.00 0.00 H new ATOM 0 HD22 ASN B 3 18.925 8.860 2.472 1.00 0.00 H new ATOM 366 N GLN B 4 14.428 7.864 -0.570 1.00 0.00 N ATOM 367 CA GLN B 4 13.937 8.048 -1.959 1.00 0.00 C ATOM 368 C GLN B 4 12.411 8.201 -1.966 1.00 0.00 C ATOM 369 O GLN B 4 11.733 7.851 -1.018 1.00 0.00 O ATOM 370 CB GLN B 4 14.341 6.819 -2.773 1.00 0.00 C ATOM 371 CG GLN B 4 13.517 6.738 -4.061 1.00 0.00 C ATOM 372 CD GLN B 4 14.123 5.686 -4.991 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.976 4.501 -4.764 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.804 6.070 -6.036 1.00 0.00 N ATOM 0 H GLN B 4 13.800 7.353 0.050 1.00 0.00 H new ATOM 0 HA GLN B 4 14.372 8.949 -2.392 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.403 6.868 -3.015 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.191 5.917 -2.180 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.484 6.481 -3.828 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.500 7.709 -4.556 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.928 7.064 -6.227 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.213 5.376 -6.662 1.00 0.00 H new ATOM 383 N HIS B 5 11.873 8.718 -3.040 1.00 0.00 N ATOM 384 CA HIS B 5 10.400 8.893 -3.138 1.00 0.00 C ATOM 385 C HIS B 5 9.821 7.754 -3.978 1.00 0.00 C ATOM 386 O HIS B 5 10.400 7.341 -4.962 1.00 0.00 O ATOM 387 CB HIS B 5 10.082 10.226 -3.824 1.00 0.00 C ATOM 388 CG HIS B 5 10.989 11.310 -3.305 1.00 0.00 C ATOM 389 ND1 HIS B 5 12.351 11.438 -3.328 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 10.481 12.438 -2.696 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.696 12.635 -2.740 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 11.531 13.207 -2.373 1.00 0.00 N flip ATOM 0 H HIS B 5 12.398 9.028 -3.858 1.00 0.00 H new ATOM 0 HA HIS B 5 9.965 8.885 -2.138 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.204 10.126 -4.903 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.041 10.496 -3.644 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.440 12.659 -2.514 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.691 13.032 -2.602 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.458 14.112 -1.908 1.00 0.00 H new ATOM 400 N LEU B 6 8.683 7.246 -3.601 1.00 0.00 N ATOM 401 CA LEU B 6 8.066 6.136 -4.380 1.00 0.00 C ATOM 402 C LEU B 6 6.594 6.463 -4.648 1.00 0.00 C ATOM 403 O LEU B 6 6.105 7.507 -4.267 1.00 0.00 O ATOM 404 CB LEU B 6 8.179 4.835 -3.583 1.00 0.00 C ATOM 405 CG LEU B 6 9.557 4.769 -2.919 1.00 0.00 C ATOM 406 CD1 LEU B 6 9.564 3.673 -1.854 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.618 4.452 -3.976 1.00 0.00 C ATOM 0 H LEU B 6 8.152 7.551 -2.786 1.00 0.00 H new ATOM 0 HA LEU B 6 8.584 6.018 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.395 4.789 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU B 6 8.038 3.978 -4.241 1.00 0.00 H new ATOM 0 HG LEU B 6 9.778 5.729 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU B 6 10.546 3.629 -1.384 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.810 3.895 -1.099 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.341 2.713 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.599 4.405 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU B 6 10.393 3.492 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.618 5.233 -4.737 1.00 0.00 H new ATOM 419 N CYS B 7 5.882 5.587 -5.305 1.00 0.00 N ATOM 420 CA CYS B 7 4.444 5.871 -5.595 1.00 0.00 C ATOM 421 C CYS B 7 3.794 4.658 -6.245 1.00 0.00 C ATOM 422 O CYS B 7 4.338 4.076 -7.158 1.00 0.00 O ATOM 423 CB CYS B 7 4.334 7.046 -6.564 1.00 0.00 C ATOM 424 SG CYS B 7 2.802 7.955 -6.236 1.00 0.00 S ATOM 0 H CYS B 7 6.229 4.693 -5.652 1.00 0.00 H new ATOM 0 HA CYS B 7 3.943 6.106 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.193 7.707 -6.451 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.343 6.685 -7.593 1.00 0.00 H new ATOM 429 N GLY B 8 2.621 4.303 -5.792 1.00 0.00 N ATOM 430 CA GLY B 8 1.877 3.147 -6.376 1.00 0.00 C ATOM 431 C GLY B 8 2.835 2.068 -6.882 1.00 0.00 C ATOM 432 O GLY B 8 3.164 1.138 -6.177 1.00 0.00 O ATOM 0 H GLY B 8 2.138 4.774 -5.027 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.212 2.722 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.249 3.493 -7.197 1.00 0.00 H new ATOM 436 N SER B 9 3.278 2.187 -8.103 1.00 0.00 N ATOM 437 CA SER B 9 4.204 1.163 -8.664 1.00 0.00 C ATOM 438 C SER B 9 5.551 1.241 -7.949 1.00 0.00 C ATOM 439 O SER B 9 5.985 0.290 -7.339 1.00 0.00 O ATOM 440 CB SER B 9 4.402 1.415 -10.158 1.00 0.00 C ATOM 441 OG SER B 9 5.723 1.044 -10.526 1.00 0.00 O ATOM 0 H SER B 9 3.039 2.949 -8.737 1.00 0.00 H new ATOM 0 HA SER B 9 3.775 0.171 -8.518 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.677 0.841 -10.735 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.230 2.467 -10.387 1.00 0.00 H new ATOM 0 HG SER B 9 5.853 1.203 -11.484 1.00 0.00 H new ATOM 447 N ASP B 10 6.213 2.366 -8.008 1.00 0.00 N ATOM 448 CA ASP B 10 7.528 2.478 -7.312 1.00 0.00 C ATOM 449 C ASP B 10 7.381 1.885 -5.914 1.00 0.00 C ATOM 450 O ASP B 10 8.317 1.360 -5.344 1.00 0.00 O ATOM 451 CB ASP B 10 7.939 3.947 -7.212 1.00 0.00 C ATOM 452 CG ASP B 10 8.918 4.283 -8.338 1.00 0.00 C ATOM 453 OD1 ASP B 10 9.881 3.551 -8.495 1.00 0.00 O ATOM 454 OD2 ASP B 10 8.686 5.264 -9.025 1.00 0.00 O ATOM 0 H ASP B 10 5.905 3.203 -8.502 1.00 0.00 H new ATOM 0 HA ASP B 10 8.295 1.940 -7.869 1.00 0.00 H new ATOM 0 HB2 ASP B 10 7.059 4.587 -7.278 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.402 4.141 -6.244 1.00 0.00 H new ATOM 459 N LEU B 11 6.195 1.942 -5.369 1.00 0.00 N ATOM 460 CA LEU B 11 5.967 1.358 -4.022 1.00 0.00 C ATOM 461 C LEU B 11 5.926 -0.160 -4.168 1.00 0.00 C ATOM 462 O LEU B 11 6.634 -0.880 -3.494 1.00 0.00 O ATOM 463 CB LEU B 11 4.639 1.866 -3.462 1.00 0.00 C ATOM 464 CG LEU B 11 4.886 3.142 -2.660 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.548 3.799 -2.323 1.00 0.00 C ATOM 466 CD2 LEU B 11 5.623 2.795 -1.364 1.00 0.00 C ATOM 0 H LEU B 11 5.376 2.369 -5.801 1.00 0.00 H new ATOM 0 HA LEU B 11 6.765 1.648 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.940 2.063 -4.275 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.184 1.106 -2.827 1.00 0.00 H new ATOM 0 HG LEU B 11 5.491 3.830 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.724 4.710 -1.751 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.021 4.046 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.943 3.111 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU B 11 5.800 3.705 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.018 2.107 -0.774 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.577 2.326 -1.603 1.00 0.00 H new ATOM 478 N VAL B 12 5.126 -0.652 -5.078 1.00 0.00 N ATOM 479 CA VAL B 12 5.074 -2.118 -5.297 1.00 0.00 C ATOM 480 C VAL B 12 6.419 -2.538 -5.901 1.00 0.00 C ATOM 481 O VAL B 12 6.787 -3.696 -5.903 1.00 0.00 O ATOM 482 CB VAL B 12 3.909 -2.467 -6.251 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.819 -1.402 -6.170 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.395 -2.568 -7.700 1.00 0.00 C ATOM 0 H VAL B 12 4.510 -0.100 -5.675 1.00 0.00 H new ATOM 0 HA VAL B 12 4.902 -2.648 -4.360 1.00 0.00 H new ATOM 0 HB VAL B 12 3.508 -3.432 -5.941 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.006 -1.662 -6.847 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.439 -1.348 -5.150 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.233 -0.435 -6.455 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.555 -2.815 -8.349 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.823 -1.614 -8.007 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.153 -3.347 -7.776 1.00 0.00 H new ATOM 494 N GLU B 13 7.150 -1.581 -6.408 1.00 0.00 N ATOM 495 CA GLU B 13 8.473 -1.868 -7.012 1.00 0.00 C ATOM 496 C GLU B 13 9.512 -1.890 -5.895 1.00 0.00 C ATOM 497 O GLU B 13 10.207 -2.866 -5.699 1.00 0.00 O ATOM 498 CB GLU B 13 8.792 -0.762 -8.018 1.00 0.00 C ATOM 499 CG GLU B 13 8.584 -1.291 -9.437 1.00 0.00 C ATOM 500 CD GLU B 13 8.987 -0.218 -10.449 1.00 0.00 C ATOM 501 OE1 GLU B 13 9.959 0.473 -10.194 1.00 0.00 O ATOM 502 OE2 GLU B 13 8.319 -0.108 -11.463 1.00 0.00 O ATOM 0 H GLU B 13 6.877 -0.598 -6.427 1.00 0.00 H new ATOM 0 HA GLU B 13 8.476 -2.830 -7.525 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.150 0.101 -7.842 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.821 -0.425 -7.891 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.178 -2.192 -9.591 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.540 -1.569 -9.583 1.00 0.00 H new ATOM 509 N ALA B 14 9.598 -0.835 -5.131 1.00 0.00 N ATOM 510 CA ALA B 14 10.562 -0.833 -4.003 1.00 0.00 C ATOM 511 C ALA B 14 10.181 -1.996 -3.091 1.00 0.00 C ATOM 512 O ALA B 14 10.999 -2.813 -2.725 1.00 0.00 O ATOM 513 CB ALA B 14 10.461 0.487 -3.234 1.00 0.00 C ATOM 0 H ALA B 14 9.047 0.016 -5.240 1.00 0.00 H new ATOM 0 HA ALA B 14 11.585 -0.938 -4.363 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.171 0.482 -2.407 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.689 1.316 -3.903 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.450 0.604 -2.843 1.00 0.00 H new ATOM 519 N LEU B 15 8.920 -2.088 -2.762 1.00 0.00 N ATOM 520 CA LEU B 15 8.436 -3.203 -1.915 1.00 0.00 C ATOM 521 C LEU B 15 8.780 -4.516 -2.612 1.00 0.00 C ATOM 522 O LEU B 15 9.198 -5.479 -2.000 1.00 0.00 O ATOM 523 CB LEU B 15 6.919 -3.079 -1.788 1.00 0.00 C ATOM 524 CG LEU B 15 6.573 -1.953 -0.815 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.252 -1.307 -1.231 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.432 -2.525 0.594 1.00 0.00 C ATOM 0 H LEU B 15 8.200 -1.426 -3.051 1.00 0.00 H new ATOM 0 HA LEU B 15 8.897 -3.175 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.478 -2.877 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.496 -4.020 -1.436 1.00 0.00 H new ATOM 0 HG LEU B 15 7.366 -1.205 -0.830 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.005 -0.504 -0.537 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.347 -0.900 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.460 -2.056 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.185 -1.723 1.289 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.639 -3.272 0.606 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.372 -2.989 0.894 1.00 0.00 H new ATOM 538 N TYR B 16 8.602 -4.542 -3.902 1.00 0.00 N ATOM 539 CA TYR B 16 8.904 -5.761 -4.698 1.00 0.00 C ATOM 540 C TYR B 16 10.246 -6.356 -4.277 1.00 0.00 C ATOM 541 O TYR B 16 10.361 -7.533 -4.008 1.00 0.00 O ATOM 542 CB TYR B 16 9.000 -5.362 -6.166 1.00 0.00 C ATOM 543 CG TYR B 16 7.991 -6.136 -6.976 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.925 -7.529 -6.863 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.123 -5.458 -7.841 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.986 -8.248 -7.617 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.185 -6.176 -8.596 1.00 0.00 C ATOM 548 CZ TYR B 16 6.117 -7.572 -8.483 1.00 0.00 C ATOM 549 OH TYR B 16 5.193 -8.280 -9.226 1.00 0.00 O ATOM 0 H TYR B 16 8.253 -3.754 -4.448 1.00 0.00 H new ATOM 0 HA TYR B 16 8.117 -6.498 -4.536 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.822 -4.292 -6.273 1.00 0.00 H new ATOM 0 HB3 TYR B 16 10.005 -5.557 -6.540 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.596 -8.050 -6.196 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.176 -4.383 -7.926 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.933 -9.323 -7.530 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.515 -5.654 -9.264 1.00 0.00 H new ATOM 0 HH TYR B 16 4.669 -7.659 -9.774 1.00 0.00 H new ATOM 559 N LEU B 17 11.268 -5.552 -4.254 1.00 0.00 N ATOM 560 CA LEU B 17 12.618 -6.061 -3.889 1.00 0.00 C ATOM 561 C LEU B 17 12.725 -6.266 -2.375 1.00 0.00 C ATOM 562 O LEU B 17 13.049 -7.341 -1.910 1.00 0.00 O ATOM 563 CB LEU B 17 13.663 -5.045 -4.349 1.00 0.00 C ATOM 564 CG LEU B 17 14.921 -5.769 -4.828 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.546 -6.797 -5.897 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.891 -4.751 -5.427 1.00 0.00 C ATOM 0 H LEU B 17 11.227 -4.557 -4.474 1.00 0.00 H new ATOM 0 HA LEU B 17 12.787 -7.022 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.257 -4.433 -5.154 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.911 -4.370 -3.530 1.00 0.00 H new ATOM 0 HG LEU B 17 15.391 -6.276 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.444 -7.312 -6.237 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.849 -7.522 -5.476 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.077 -6.290 -6.740 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.790 -5.263 -5.770 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.416 -4.248 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.160 -4.015 -4.669 1.00 0.00 H new ATOM 578 N VAL B 18 12.469 -5.249 -1.600 1.00 0.00 N ATOM 579 CA VAL B 18 12.577 -5.406 -0.116 1.00 0.00 C ATOM 580 C VAL B 18 11.669 -6.543 0.353 1.00 0.00 C ATOM 581 O VAL B 18 11.992 -7.268 1.274 1.00 0.00 O ATOM 582 CB VAL B 18 12.165 -4.112 0.587 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.383 -3.200 0.736 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.092 -3.392 -0.230 1.00 0.00 C ATOM 0 H VAL B 18 12.192 -4.322 -1.923 1.00 0.00 H new ATOM 0 HA VAL B 18 13.613 -5.636 0.134 1.00 0.00 H new ATOM 0 HB VAL B 18 11.765 -4.355 1.571 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.088 -2.278 1.237 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.146 -3.706 1.327 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.784 -2.965 -0.250 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.804 -2.472 0.278 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.486 -3.153 -1.218 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.219 -4.037 -0.333 1.00 0.00 H new ATOM 594 N CYS B 19 10.541 -6.712 -0.275 1.00 0.00 N ATOM 595 CA CYS B 19 9.619 -7.809 0.128 1.00 0.00 C ATOM 596 C CYS B 19 9.932 -9.034 -0.723 1.00 0.00 C ATOM 597 O CYS B 19 10.074 -10.136 -0.231 1.00 0.00 O ATOM 598 CB CYS B 19 8.173 -7.377 -0.121 1.00 0.00 C ATOM 599 SG CYS B 19 7.939 -5.670 0.438 1.00 0.00 S ATOM 0 H CYS B 19 10.216 -6.137 -1.052 1.00 0.00 H new ATOM 0 HA CYS B 19 9.748 -8.039 1.186 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.937 -7.458 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.489 -8.040 0.409 1.00 0.00 H new ATOM 604 N GLY B 20 10.053 -8.836 -2.004 1.00 0.00 N ATOM 605 CA GLY B 20 10.371 -9.964 -2.915 1.00 0.00 C ATOM 606 C GLY B 20 9.469 -11.162 -2.609 1.00 0.00 C ATOM 607 O GLY B 20 8.264 -11.039 -2.519 1.00 0.00 O ATOM 0 H GLY B 20 9.944 -7.931 -2.462 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.236 -9.653 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.417 -10.249 -2.801 1.00 0.00 H new ATOM 611 N GLU B 21 10.047 -12.323 -2.455 1.00 0.00 N ATOM 612 CA GLU B 21 9.231 -13.535 -2.164 1.00 0.00 C ATOM 613 C GLU B 21 8.401 -13.312 -0.898 1.00 0.00 C ATOM 614 O GLU B 21 7.456 -14.027 -0.630 1.00 0.00 O ATOM 615 CB GLU B 21 10.158 -14.734 -1.960 1.00 0.00 C ATOM 616 CG GLU B 21 9.368 -16.031 -2.146 1.00 0.00 C ATOM 617 CD GLU B 21 10.339 -17.202 -2.306 1.00 0.00 C ATOM 618 OE1 GLU B 21 11.396 -17.157 -1.699 1.00 0.00 O ATOM 619 OE2 GLU B 21 10.009 -18.124 -3.034 1.00 0.00 O ATOM 0 H GLU B 21 11.052 -12.484 -2.519 1.00 0.00 H new ATOM 0 HA GLU B 21 8.561 -13.727 -3.002 1.00 0.00 H new ATOM 0 HB2 GLU B 21 10.983 -14.694 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.595 -14.703 -0.962 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.717 -16.199 -1.288 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.725 -15.955 -3.023 1.00 0.00 H new ATOM 626 N ARG B 22 8.745 -12.327 -0.116 1.00 0.00 N ATOM 627 CA ARG B 22 7.972 -12.066 1.131 1.00 0.00 C ATOM 628 C ARG B 22 6.530 -11.704 0.769 1.00 0.00 C ATOM 629 O ARG B 22 5.658 -11.674 1.614 1.00 0.00 O ATOM 630 CB ARG B 22 8.614 -10.908 1.897 1.00 0.00 C ATOM 631 CG ARG B 22 10.051 -11.280 2.272 1.00 0.00 C ATOM 632 CD ARG B 22 10.036 -12.296 3.415 1.00 0.00 C ATOM 633 NE ARG B 22 11.407 -12.841 3.616 1.00 0.00 N ATOM 634 CZ ARG B 22 11.572 -14.094 3.942 1.00 0.00 C ATOM 635 NH1 ARG B 22 11.235 -15.035 3.103 1.00 0.00 N ATOM 636 NH2 ARG B 22 12.072 -14.404 5.106 1.00 0.00 N ATOM 0 H ARG B 22 9.526 -11.693 -0.285 1.00 0.00 H new ATOM 0 HA ARG B 22 7.976 -12.959 1.756 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.608 -10.006 1.286 1.00 0.00 H new ATOM 0 HB3 ARG B 22 8.037 -10.688 2.796 1.00 0.00 H new ATOM 0 HG2 ARG B 22 10.567 -11.698 1.407 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.602 -10.388 2.572 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.684 -11.822 4.331 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.342 -13.105 3.187 1.00 0.00 H new ATOM 0 HE ARG B 22 12.218 -12.234 3.499 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.843 -14.791 2.193 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.364 -16.015 3.357 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.334 -13.667 5.761 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.201 -15.383 5.361 1.00 0.00 H new ATOM 650 N GLY B 23 6.272 -11.431 -0.481 1.00 0.00 N ATOM 651 CA GLY B 23 4.886 -11.074 -0.895 1.00 0.00 C ATOM 652 C GLY B 23 4.488 -9.740 -0.261 1.00 0.00 C ATOM 653 O GLY B 23 4.242 -9.655 0.926 1.00 0.00 O ATOM 0 H GLY B 23 6.961 -11.440 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.827 -11.004 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.191 -11.856 -0.588 1.00 0.00 H new ATOM 657 N PHE B 24 4.421 -8.696 -1.041 1.00 0.00 N ATOM 658 CA PHE B 24 4.038 -7.371 -0.481 1.00 0.00 C ATOM 659 C PHE B 24 2.629 -7.006 -0.954 1.00 0.00 C ATOM 660 O PHE B 24 2.217 -7.364 -2.039 1.00 0.00 O ATOM 661 CB PHE B 24 5.037 -6.309 -0.951 1.00 0.00 C ATOM 662 CG PHE B 24 4.807 -6.000 -2.411 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.752 -5.160 -2.789 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.648 -6.552 -3.387 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.535 -4.873 -4.142 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.432 -6.264 -4.741 1.00 0.00 C ATOM 667 CZ PHE B 24 4.375 -5.424 -5.118 1.00 0.00 C ATOM 0 H PHE B 24 4.615 -8.704 -2.042 1.00 0.00 H new ATOM 0 HA PHE B 24 4.050 -7.417 0.608 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.925 -5.403 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.057 -6.664 -0.801 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.106 -4.733 -2.036 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.462 -7.199 -3.095 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.720 -4.227 -4.433 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.079 -6.689 -5.494 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.208 -5.202 -6.162 1.00 0.00 H new ATOM 677 N PHE B 25 1.884 -6.302 -0.146 1.00 0.00 N ATOM 678 CA PHE B 25 0.500 -5.925 -0.554 1.00 0.00 C ATOM 679 C PHE B 25 0.371 -4.402 -0.601 1.00 0.00 C ATOM 680 O PHE B 25 0.103 -3.759 0.395 1.00 0.00 O ATOM 681 CB PHE B 25 -0.505 -6.495 0.451 1.00 0.00 C ATOM 682 CG PHE B 25 -0.279 -5.873 1.810 1.00 0.00 C ATOM 683 CD1 PHE B 25 0.833 -6.246 2.576 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.185 -4.924 2.304 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.041 -5.670 3.837 1.00 0.00 C ATOM 686 CE2 PHE B 25 -0.977 -4.349 3.565 1.00 0.00 C ATOM 687 CZ PHE B 25 0.135 -4.721 4.331 1.00 0.00 C ATOM 0 H PHE B 25 2.172 -5.973 0.775 1.00 0.00 H new ATOM 0 HA PHE B 25 0.294 -6.333 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.522 -6.296 0.114 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.396 -7.578 0.514 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.530 -6.978 2.195 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -2.042 -4.636 1.713 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.899 -5.957 4.427 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.675 -3.618 3.946 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.295 -4.277 5.302 1.00 0.00 H new ATOM 697 N TYR B 26 0.555 -3.819 -1.755 1.00 0.00 N ATOM 698 CA TYR B 26 0.437 -2.338 -1.868 1.00 0.00 C ATOM 699 C TYR B 26 -1.038 -1.937 -1.759 1.00 0.00 C ATOM 700 O TYR B 26 -1.919 -2.648 -2.201 1.00 0.00 O ATOM 701 CB TYR B 26 1.003 -1.884 -3.222 1.00 0.00 C ATOM 702 CG TYR B 26 0.503 -0.494 -3.547 1.00 0.00 C ATOM 703 CD1 TYR B 26 1.035 0.616 -2.876 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.498 -0.317 -4.511 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.564 1.902 -3.170 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.967 0.970 -4.806 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.436 2.079 -4.134 1.00 0.00 C ATOM 708 OH TYR B 26 -0.900 3.346 -4.425 1.00 0.00 O ATOM 0 H TYR B 26 0.782 -4.304 -2.623 1.00 0.00 H new ATOM 0 HA TYR B 26 1.000 -1.861 -1.066 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.093 -1.890 -3.191 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.702 -2.581 -4.004 1.00 0.00 H new ATOM 0 HD1 TYR B 26 1.807 0.480 -2.133 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.908 -1.173 -5.027 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.972 2.758 -2.653 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.737 1.107 -5.551 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.592 3.290 -5.117 1.00 0.00 H new