USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.0013) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 111:sc= 0.169 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.839 4.390 1.183 1.00 0.00 N ATOM 19 CA CYS A 2 8.472 4.074 0.657 1.00 0.00 C ATOM 20 C CYS A 2 7.516 3.738 1.809 1.00 0.00 C ATOM 21 O CYS A 2 7.921 3.622 2.951 1.00 0.00 O ATOM 22 CB CYS A 2 8.656 2.861 -0.265 1.00 0.00 C ATOM 23 SG CYS A 2 9.537 1.537 0.607 1.00 0.00 S ATOM 0 HA CYS A 2 8.038 4.921 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.684 2.500 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.213 3.153 -1.155 1.00 0.00 H new ATOM 28 N LEU A 3 6.249 3.583 1.512 1.00 0.00 N ATOM 29 CA LEU A 3 5.255 3.255 2.583 1.00 0.00 C ATOM 30 C LEU A 3 5.245 1.744 2.841 1.00 0.00 C ATOM 31 O LEU A 3 4.743 0.972 2.045 1.00 0.00 O ATOM 32 CB LEU A 3 3.901 3.723 2.035 1.00 0.00 C ATOM 33 CG LEU A 3 3.931 5.239 1.810 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.847 5.628 0.803 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.676 5.958 3.138 1.00 0.00 C ATOM 0 H LEU A 3 5.859 3.669 0.573 1.00 0.00 H new ATOM 0 HA LEU A 3 5.491 3.739 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.680 3.211 1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.106 3.465 2.735 1.00 0.00 H new ATOM 0 HG LEU A 3 4.908 5.529 1.422 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.869 6.706 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.029 5.117 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.870 5.338 1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.697 7.036 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.700 5.668 3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.449 5.682 3.855 1.00 0.00 H new ATOM 47 N GLY A 4 5.807 1.317 3.946 1.00 0.00 N ATOM 48 CA GLY A 4 5.847 -0.144 4.261 1.00 0.00 C ATOM 49 C GLY A 4 4.461 -0.635 4.699 1.00 0.00 C ATOM 50 O GLY A 4 3.477 0.074 4.602 1.00 0.00 O ATOM 0 H GLY A 4 6.241 1.920 4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.178 -0.702 3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.573 -0.332 5.052 1.00 0.00 H new ATOM 54 N PHE A 5 4.386 -1.851 5.180 1.00 0.00 N ATOM 55 CA PHE A 5 3.074 -2.412 5.631 1.00 0.00 C ATOM 56 C PHE A 5 2.638 -1.755 6.946 1.00 0.00 C ATOM 57 O PHE A 5 3.417 -1.621 7.872 1.00 0.00 O ATOM 58 CB PHE A 5 3.334 -3.909 5.833 1.00 0.00 C ATOM 59 CG PHE A 5 2.060 -4.604 6.258 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.087 -4.930 5.306 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.857 -4.928 7.606 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.089 -5.578 5.700 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.681 -5.576 7.999 1.00 0.00 C ATOM 64 CZ PHE A 5 -0.291 -5.901 7.047 1.00 0.00 C ATOM 0 H PHE A 5 5.181 -2.483 5.280 1.00 0.00 H new ATOM 0 HA PHE A 5 2.276 -2.231 4.911 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.707 -4.349 4.908 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.106 -4.053 6.589 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.244 -4.681 4.267 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.608 -4.678 8.341 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.840 -5.829 4.966 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.524 -5.825 9.038 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.198 -6.402 7.352 1.00 0.00 H new ATOM 74 N GLY A 6 1.396 -1.344 7.031 1.00 0.00 N ATOM 75 CA GLY A 6 0.899 -0.694 8.281 1.00 0.00 C ATOM 76 C GLY A 6 0.860 0.834 8.115 1.00 0.00 C ATOM 77 O GLY A 6 0.246 1.527 8.904 1.00 0.00 O ATOM 0 H GLY A 6 0.705 -1.432 6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.098 -1.065 8.519 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.546 -0.958 9.117 1.00 0.00 H new ATOM 81 N LYS A 7 1.508 1.366 7.103 1.00 0.00 N ATOM 82 CA LYS A 7 1.505 2.849 6.901 1.00 0.00 C ATOM 83 C LYS A 7 0.346 3.265 5.988 1.00 0.00 C ATOM 84 O LYS A 7 -0.078 2.515 5.128 1.00 0.00 O ATOM 85 CB LYS A 7 2.848 3.167 6.236 1.00 0.00 C ATOM 86 CG LYS A 7 3.966 3.116 7.281 1.00 0.00 C ATOM 87 CD LYS A 7 4.678 1.761 7.206 1.00 0.00 C ATOM 88 CE LYS A 7 6.140 1.922 7.639 1.00 0.00 C ATOM 89 NZ LYS A 7 6.196 1.399 9.035 1.00 0.00 N ATOM 0 H LYS A 7 2.037 0.837 6.410 1.00 0.00 H new ATOM 0 HA LYS A 7 1.376 3.387 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.049 2.451 5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.812 4.154 5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.678 3.923 7.106 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.553 3.266 8.278 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.175 1.039 7.849 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.630 1.370 6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.808 1.364 6.983 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.450 2.966 7.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.168 1.478 9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.556 1.953 9.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.903 0.401 9.044 1.00 0.00 H new ATOM 103 N GLY A 8 -0.163 4.461 6.169 1.00 0.00 N ATOM 104 CA GLY A 8 -1.293 4.941 5.316 1.00 0.00 C ATOM 105 C GLY A 8 -0.808 5.134 3.874 1.00 0.00 C ATOM 106 O GLY A 8 0.360 5.375 3.629 1.00 0.00 O ATOM 0 H GLY A 8 0.158 5.126 6.873 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.111 4.221 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.683 5.881 5.707 1.00 0.00 H new ATOM 110 N CYS A 9 -1.697 5.024 2.919 1.00 0.00 N ATOM 111 CA CYS A 9 -1.296 5.192 1.489 1.00 0.00 C ATOM 112 C CYS A 9 -2.468 5.748 0.668 1.00 0.00 C ATOM 113 O CYS A 9 -3.620 5.475 0.950 1.00 0.00 O ATOM 114 CB CYS A 9 -0.920 3.779 1.024 1.00 0.00 C ATOM 115 SG CYS A 9 -1.069 3.653 -0.777 1.00 0.00 S ATOM 0 H CYS A 9 -2.686 4.825 3.069 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.472 5.895 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.101 3.547 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.570 3.046 1.502 1.00 0.00 H new ATOM 120 N ASN A 10 -2.178 6.517 -0.354 1.00 0.00 N ATOM 121 CA ASN A 10 -3.269 7.083 -1.206 1.00 0.00 C ATOM 122 C ASN A 10 -3.674 6.063 -2.279 1.00 0.00 C ATOM 123 O ASN A 10 -2.824 5.517 -2.957 1.00 0.00 O ATOM 124 CB ASN A 10 -2.667 8.333 -1.855 1.00 0.00 C ATOM 125 CG ASN A 10 -2.695 9.494 -0.858 1.00 0.00 C ATOM 126 OD1 ASN A 10 -1.807 9.629 -0.040 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.686 10.343 -0.890 1.00 0.00 N ATOM 0 H ASN A 10 -1.232 6.777 -0.634 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.164 7.319 -0.630 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.642 8.134 -2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.229 8.596 -2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.714 11.119 -0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.432 10.230 -1.576 1.00 0.00 H new ATOM 134 N PRO A 11 -4.962 5.835 -2.401 1.00 0.00 N ATOM 135 CA PRO A 11 -5.475 4.862 -3.407 1.00 0.00 C ATOM 136 C PRO A 11 -5.230 5.379 -4.832 1.00 0.00 C ATOM 137 O PRO A 11 -4.858 4.627 -5.713 1.00 0.00 O ATOM 138 CB PRO A 11 -6.969 4.773 -3.090 1.00 0.00 C ATOM 139 CG PRO A 11 -7.289 6.060 -2.402 1.00 0.00 C ATOM 140 CD PRO A 11 -6.054 6.454 -1.637 1.00 0.00 C ATOM 0 HA PRO A 11 -4.982 3.891 -3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.560 4.652 -3.998 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.188 3.917 -2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.560 6.830 -3.125 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.139 5.940 -1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.943 7.537 -1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.084 6.087 -0.611 1.00 0.00 H new ATOM 148 N SER A 12 -5.414 6.659 -5.058 1.00 0.00 N ATOM 149 CA SER A 12 -5.168 7.225 -6.421 1.00 0.00 C ATOM 150 C SER A 12 -3.659 7.251 -6.695 1.00 0.00 C ATOM 151 O SER A 12 -3.207 6.905 -7.771 1.00 0.00 O ATOM 152 CB SER A 12 -5.734 8.646 -6.377 1.00 0.00 C ATOM 153 OG SER A 12 -5.737 9.193 -7.689 1.00 0.00 O ATOM 0 H SER A 12 -5.723 7.334 -4.358 1.00 0.00 H new ATOM 0 HA SER A 12 -5.634 6.636 -7.211 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.747 8.634 -5.974 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.134 9.268 -5.713 1.00 0.00 H new ATOM 0 HG SER A 12 -6.101 10.103 -7.663 1.00 0.00 H new ATOM 159 N ASN A 13 -2.882 7.648 -5.716 1.00 0.00 N ATOM 160 CA ASN A 13 -1.400 7.691 -5.889 1.00 0.00 C ATOM 161 C ASN A 13 -0.750 6.645 -4.975 1.00 0.00 C ATOM 162 O ASN A 13 -0.059 6.975 -4.027 1.00 0.00 O ATOM 163 CB ASN A 13 -0.989 9.109 -5.475 1.00 0.00 C ATOM 164 CG ASN A 13 -1.598 10.127 -6.445 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.103 10.312 -7.539 1.00 0.00 O ATOM 166 ND2 ASN A 13 -2.661 10.798 -6.087 1.00 0.00 N ATOM 0 H ASN A 13 -3.216 7.946 -4.799 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.087 7.469 -6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.326 9.314 -4.459 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.097 9.198 -5.474 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.075 11.477 -6.726 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.077 10.643 -5.169 1.00 0.00 H new ATOM 173 N ASP A 14 -0.979 5.383 -5.248 1.00 0.00 N ATOM 174 CA ASP A 14 -0.388 4.307 -4.391 1.00 0.00 C ATOM 175 C ASP A 14 1.140 4.318 -4.494 1.00 0.00 C ATOM 176 O ASP A 14 1.703 4.521 -5.554 1.00 0.00 O ATOM 177 CB ASP A 14 -0.967 2.985 -4.920 1.00 0.00 C ATOM 178 CG ASP A 14 -0.475 2.720 -6.348 1.00 0.00 C ATOM 179 OD1 ASP A 14 -1.038 3.296 -7.265 1.00 0.00 O ATOM 180 OD2 ASP A 14 0.453 1.941 -6.499 1.00 0.00 O ATOM 0 H ASP A 14 -1.549 5.052 -6.026 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.630 4.451 -3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.670 2.164 -4.268 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.056 3.026 -4.905 1.00 0.00 H new ATOM 185 N GLN A 15 1.811 4.104 -3.392 1.00 0.00 N ATOM 186 CA GLN A 15 3.303 4.101 -3.402 1.00 0.00 C ATOM 187 C GLN A 15 3.829 3.256 -2.235 1.00 0.00 C ATOM 188 O GLN A 15 4.673 3.687 -1.471 1.00 0.00 O ATOM 189 CB GLN A 15 3.699 5.573 -3.241 1.00 0.00 C ATOM 190 CG GLN A 15 4.942 5.865 -4.084 1.00 0.00 C ATOM 191 CD GLN A 15 5.497 7.245 -3.718 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.116 8.240 -4.303 1.00 0.00 O ATOM 193 NE2 GLN A 15 6.389 7.349 -2.769 1.00 0.00 N ATOM 0 H GLN A 15 1.386 3.930 -2.481 1.00 0.00 H new ATOM 0 HA GLN A 15 3.719 3.671 -4.313 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.877 6.217 -3.552 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.898 5.794 -2.192 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.699 5.100 -3.912 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.691 5.832 -5.144 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.710 6.515 -2.277 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.764 8.264 -2.520 1.00 0.00 H new ATOM 202 N CYS A 16 3.333 2.050 -2.099 1.00 0.00 N ATOM 203 CA CYS A 16 3.796 1.164 -0.987 1.00 0.00 C ATOM 204 C CYS A 16 5.159 0.557 -1.335 1.00 0.00 C ATOM 205 O CYS A 16 5.574 0.557 -2.480 1.00 0.00 O ATOM 206 CB CYS A 16 2.733 0.068 -0.875 1.00 0.00 C ATOM 207 SG CYS A 16 1.192 0.773 -0.236 1.00 0.00 S ATOM 0 H CYS A 16 2.627 1.641 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 16 3.915 1.707 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.560 -0.385 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.083 -0.725 -0.214 1.00 0.00 H new ATOM 212 N CYS A 17 5.858 0.041 -0.355 1.00 0.00 N ATOM 213 CA CYS A 17 7.197 -0.567 -0.625 1.00 0.00 C ATOM 214 C CYS A 17 7.042 -1.826 -1.487 1.00 0.00 C ATOM 215 O CYS A 17 6.210 -2.675 -1.221 1.00 0.00 O ATOM 216 CB CYS A 17 7.768 -0.921 0.751 1.00 0.00 C ATOM 217 SG CYS A 17 8.104 0.598 1.678 1.00 0.00 S ATOM 0 H CYS A 17 5.559 0.015 0.620 1.00 0.00 H new ATOM 0 HA CYS A 17 7.853 0.112 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.062 -1.545 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.684 -1.500 0.638 1.00 0.00 H new ATOM 222 N LYS A 18 7.838 -1.946 -2.520 1.00 0.00 N ATOM 223 CA LYS A 18 7.747 -3.145 -3.412 1.00 0.00 C ATOM 224 C LYS A 18 8.590 -4.308 -2.858 1.00 0.00 C ATOM 225 O LYS A 18 8.580 -5.396 -3.404 1.00 0.00 O ATOM 226 CB LYS A 18 8.293 -2.677 -4.766 1.00 0.00 C ATOM 227 CG LYS A 18 7.373 -1.599 -5.354 1.00 0.00 C ATOM 228 CD LYS A 18 6.016 -2.214 -5.711 1.00 0.00 C ATOM 229 CE LYS A 18 5.046 -1.106 -6.141 1.00 0.00 C ATOM 230 NZ LYS A 18 3.859 -1.252 -5.249 1.00 0.00 N ATOM 0 H LYS A 18 8.549 -1.264 -2.785 1.00 0.00 H new ATOM 0 HA LYS A 18 6.725 -3.517 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.301 -2.281 -4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.363 -3.522 -5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.239 -0.791 -4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.830 -1.163 -6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.135 -2.940 -6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.612 -2.752 -4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.501 -0.121 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.766 -1.214 -7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.154 -0.525 -5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.441 -2.195 -5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.153 -1.137 -4.258 1.00 0.00 H new ATOM 244 N SER A 19 9.311 -4.092 -1.779 1.00 0.00 N ATOM 245 CA SER A 19 10.145 -5.190 -1.192 1.00 0.00 C ATOM 246 C SER A 19 9.253 -6.355 -0.739 1.00 0.00 C ATOM 247 O SER A 19 9.597 -7.509 -0.911 1.00 0.00 O ATOM 248 CB SER A 19 10.850 -4.560 0.012 1.00 0.00 C ATOM 249 OG SER A 19 11.912 -3.732 -0.445 1.00 0.00 O ATOM 0 H SER A 19 9.357 -3.203 -1.281 1.00 0.00 H new ATOM 0 HA SER A 19 10.854 -5.594 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.142 -3.973 0.596 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.238 -5.338 0.669 1.00 0.00 H new ATOM 0 HG SER A 19 12.364 -3.326 0.324 1.00 0.00 H new ATOM 255 N SER A 20 8.110 -6.058 -0.167 1.00 0.00 N ATOM 256 CA SER A 20 7.189 -7.144 0.294 1.00 0.00 C ATOM 257 C SER A 20 5.920 -7.186 -0.573 1.00 0.00 C ATOM 258 O SER A 20 4.911 -7.731 -0.167 1.00 0.00 O ATOM 259 CB SER A 20 6.840 -6.776 1.738 1.00 0.00 C ATOM 260 OG SER A 20 7.932 -7.108 2.585 1.00 0.00 O ATOM 0 H SER A 20 7.775 -5.109 0.000 1.00 0.00 H new ATOM 0 HA SER A 20 7.649 -8.129 0.219 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.619 -5.711 1.811 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.944 -7.310 2.055 1.00 0.00 H new ATOM 0 HG SER A 20 7.712 -6.872 3.510 1.00 0.00 H new ATOM 266 N ASN A 21 5.966 -6.618 -1.762 1.00 0.00 N ATOM 267 CA ASN A 21 4.770 -6.620 -2.666 1.00 0.00 C ATOM 268 C ASN A 21 3.531 -6.094 -1.923 1.00 0.00 C ATOM 269 O ASN A 21 2.692 -6.855 -1.474 1.00 0.00 O ATOM 270 CB ASN A 21 4.585 -8.082 -3.087 1.00 0.00 C ATOM 271 CG ASN A 21 4.141 -8.138 -4.550 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.936 -8.408 -5.428 1.00 0.00 O ATOM 273 ND2 ASN A 21 2.895 -7.888 -4.853 1.00 0.00 N ATOM 0 H ASN A 21 6.788 -6.151 -2.144 1.00 0.00 H new ATOM 0 HA ASN A 21 4.907 -5.970 -3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.518 -8.630 -2.958 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.842 -8.564 -2.451 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.591 -7.920 -5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.227 -7.661 -4.117 1.00 0.00 H new ATOM 280 N LEU A 22 3.418 -4.796 -1.787 1.00 0.00 N ATOM 281 CA LEU A 22 2.243 -4.214 -1.068 1.00 0.00 C ATOM 282 C LEU A 22 1.475 -3.247 -1.975 1.00 0.00 C ATOM 283 O LEU A 22 2.051 -2.549 -2.789 1.00 0.00 O ATOM 284 CB LEU A 22 2.839 -3.462 0.125 1.00 0.00 C ATOM 285 CG LEU A 22 3.323 -4.462 1.178 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.341 -3.782 2.095 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.132 -4.946 2.010 1.00 0.00 C ATOM 0 H LEU A 22 4.088 -4.115 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 22 1.536 -4.984 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.669 -2.837 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.092 -2.797 0.558 1.00 0.00 H new ATOM 0 HG LEU A 22 3.790 -5.313 0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.687 -4.493 2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.189 -3.437 1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.873 -2.931 2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.477 -5.658 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.665 -4.095 2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.405 -5.430 1.358 1.00 0.00 H new ATOM 299 N VAL A 23 0.176 -3.197 -1.823 1.00 0.00 N ATOM 300 CA VAL A 23 -0.658 -2.272 -2.653 1.00 0.00 C ATOM 301 C VAL A 23 -1.456 -1.335 -1.737 1.00 0.00 C ATOM 302 O VAL A 23 -1.423 -1.466 -0.527 1.00 0.00 O ATOM 303 CB VAL A 23 -1.600 -3.177 -3.465 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.780 -4.030 -4.437 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.389 -4.097 -2.525 1.00 0.00 C ATOM 0 H VAL A 23 -0.348 -3.762 -1.154 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.053 -1.646 -3.309 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.297 -2.551 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.449 -4.671 -5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.228 -3.379 -5.116 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.078 -4.648 -3.876 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.053 -4.733 -3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.696 -4.719 -1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.980 -3.493 -1.836 1.00 0.00 H new ATOM 315 N CYS A 24 -2.167 -0.388 -2.296 1.00 0.00 N ATOM 316 CA CYS A 24 -2.957 0.552 -1.445 1.00 0.00 C ATOM 317 C CYS A 24 -4.369 0.006 -1.202 1.00 0.00 C ATOM 318 O CYS A 24 -4.876 -0.796 -1.965 1.00 0.00 O ATOM 319 CB CYS A 24 -3.017 1.857 -2.237 1.00 0.00 C ATOM 320 SG CYS A 24 -3.025 3.249 -1.085 1.00 0.00 S ATOM 0 H CYS A 24 -2.234 -0.226 -3.301 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.502 0.690 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.161 1.929 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.912 1.879 -2.859 1.00 0.00 H new ATOM 325 N SER A 25 -5.004 0.440 -0.140 1.00 0.00 N ATOM 326 CA SER A 25 -6.387 -0.041 0.167 1.00 0.00 C ATOM 327 C SER A 25 -7.375 1.135 0.156 1.00 0.00 C ATOM 328 O SER A 25 -6.986 2.282 0.034 1.00 0.00 O ATOM 329 CB SER A 25 -6.292 -0.649 1.568 1.00 0.00 C ATOM 330 OG SER A 25 -7.100 -1.816 1.628 1.00 0.00 O ATOM 0 H SER A 25 -4.622 1.109 0.529 1.00 0.00 H new ATOM 0 HA SER A 25 -6.746 -0.762 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.256 -0.897 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.621 0.074 2.314 1.00 0.00 H new ATOM 0 HG SER A 25 -7.040 -2.209 2.524 1.00 0.00 H new ATOM 336 N ARG A 26 -8.651 0.855 0.281 1.00 0.00 N ATOM 337 CA ARG A 26 -9.670 1.952 0.277 1.00 0.00 C ATOM 338 C ARG A 26 -10.386 2.034 1.634 1.00 0.00 C ATOM 339 O ARG A 26 -10.597 3.110 2.163 1.00 0.00 O ATOM 340 CB ARG A 26 -10.658 1.575 -0.830 1.00 0.00 C ATOM 341 CG ARG A 26 -11.518 2.791 -1.187 1.00 0.00 C ATOM 342 CD ARG A 26 -12.158 2.581 -2.563 1.00 0.00 C ATOM 343 NE ARG A 26 -13.486 1.958 -2.287 1.00 0.00 N ATOM 344 CZ ARG A 26 -14.403 1.940 -3.217 1.00 0.00 C ATOM 345 NH1 ARG A 26 -14.461 0.941 -4.059 1.00 0.00 N ATOM 346 NH2 ARG A 26 -15.265 2.921 -3.304 1.00 0.00 N ATOM 0 H ARG A 26 -9.030 -0.086 0.386 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.216 2.928 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.118 1.228 -1.711 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.293 0.752 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.292 2.936 -0.433 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.906 3.693 -1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.269 3.527 -3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.543 1.935 -3.189 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.677 1.547 -1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.790 0.176 -3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.177 0.927 -4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -15.220 3.699 -2.646 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -15.981 2.908 -4.030 1.00 0.00 H new ATOM 360 N ALA A 27 -10.761 0.908 2.198 1.00 0.00 N ATOM 361 CA ALA A 27 -11.464 0.920 3.522 1.00 0.00 C ATOM 362 C ALA A 27 -10.584 1.578 4.591 1.00 0.00 C ATOM 363 O ALA A 27 -11.045 2.384 5.376 1.00 0.00 O ATOM 364 CB ALA A 27 -11.710 -0.552 3.861 1.00 0.00 C ATOM 0 H ALA A 27 -10.610 -0.018 1.798 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.393 1.489 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.223 -0.624 4.820 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.326 -1.006 3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.756 -1.076 3.920 1.00 0.00 H new ATOM 370 N HIS A 28 -9.320 1.241 4.618 1.00 0.00 N ATOM 371 CA HIS A 28 -8.397 1.846 5.628 1.00 0.00 C ATOM 372 C HIS A 28 -7.399 2.806 4.957 1.00 0.00 C ATOM 373 O HIS A 28 -6.721 3.560 5.630 1.00 0.00 O ATOM 374 CB HIS A 28 -7.660 0.661 6.260 1.00 0.00 C ATOM 375 CG HIS A 28 -8.219 0.390 7.631 1.00 0.00 C ATOM 376 ND1 HIS A 28 -7.418 -0.021 8.686 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.494 0.466 8.136 1.00 0.00 C ATOM 378 CE1 HIS A 28 -8.213 -0.174 9.762 1.00 0.00 C ATOM 379 NE2 HIS A 28 -9.487 0.110 9.481 1.00 0.00 N ATOM 0 H HIS A 28 -8.885 0.571 3.983 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.940 2.433 6.368 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.767 -0.223 5.632 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.594 0.877 6.327 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.369 0.758 7.574 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.863 -0.488 10.734 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.284 0.074 10.116 1.00 0.00 H new ATOM 387 N ARG A 29 -7.303 2.785 3.641 1.00 0.00 N ATOM 388 CA ARG A 29 -6.350 3.695 2.925 1.00 0.00 C ATOM 389 C ARG A 29 -4.924 3.498 3.462 1.00 0.00 C ATOM 390 O ARG A 29 -4.332 4.396 4.033 1.00 0.00 O ATOM 391 CB ARG A 29 -6.862 5.114 3.207 1.00 0.00 C ATOM 392 CG ARG A 29 -6.429 6.053 2.079 1.00 0.00 C ATOM 393 CD ARG A 29 -7.268 7.333 2.128 1.00 0.00 C ATOM 394 NE ARG A 29 -8.220 7.219 0.985 1.00 0.00 N ATOM 395 CZ ARG A 29 -9.340 6.558 1.126 1.00 0.00 C ATOM 396 NH1 ARG A 29 -10.337 7.093 1.782 1.00 0.00 N ATOM 397 NH2 ARG A 29 -9.461 5.363 0.611 1.00 0.00 N ATOM 0 H ARG A 29 -7.848 2.173 3.034 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.307 3.494 1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.949 5.109 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.470 5.470 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.371 6.295 2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.553 5.561 1.114 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.799 7.420 3.076 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.641 8.219 2.032 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.997 7.658 0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.241 8.026 2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.210 6.578 1.892 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.683 4.947 0.100 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.334 4.847 0.720 1.00 0.00 H new ATOM 411 N TRP A 30 -4.376 2.322 3.283 1.00 0.00 N ATOM 412 CA TRP A 30 -2.992 2.043 3.779 1.00 0.00 C ATOM 413 C TRP A 30 -2.304 0.995 2.890 1.00 0.00 C ATOM 414 O TRP A 30 -2.852 0.554 1.897 1.00 0.00 O ATOM 415 CB TRP A 30 -3.173 1.521 5.215 1.00 0.00 C ATOM 416 CG TRP A 30 -3.799 0.158 5.207 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.020 -0.135 4.706 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.259 -1.094 5.720 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.262 -1.486 4.874 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.206 -2.120 5.495 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.050 -1.435 6.352 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.964 -3.437 5.881 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.803 -2.762 6.743 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.759 -3.760 6.508 1.00 0.00 C ATOM 0 H TRP A 30 -4.830 1.539 2.812 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.360 2.930 3.754 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.206 1.480 5.717 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.798 2.211 5.782 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.697 0.572 4.249 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.117 -1.956 4.575 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.307 -0.673 6.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.703 -4.202 5.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.871 -3.014 7.227 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.564 -4.778 6.812 1.00 0.00 H new ATOM 435 N CYS A 31 -1.107 0.598 3.243 1.00 0.00 N ATOM 436 CA CYS A 31 -0.378 -0.417 2.422 1.00 0.00 C ATOM 437 C CYS A 31 -0.738 -1.835 2.880 1.00 0.00 C ATOM 438 O CYS A 31 -0.303 -2.292 3.920 1.00 0.00 O ATOM 439 CB CYS A 31 1.109 -0.138 2.657 1.00 0.00 C ATOM 440 SG CYS A 31 1.625 1.289 1.669 1.00 0.00 S ATOM 0 H CYS A 31 -0.603 0.933 4.064 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.640 -0.350 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.290 0.055 3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.700 -1.013 2.387 1.00 0.00 H new ATOM 445 N LYS A 32 -1.524 -2.532 2.100 1.00 0.00 N ATOM 446 CA LYS A 32 -1.917 -3.928 2.467 1.00 0.00 C ATOM 447 C LYS A 32 -1.350 -4.918 1.439 1.00 0.00 C ATOM 448 O LYS A 32 -0.818 -4.525 0.418 1.00 0.00 O ATOM 449 CB LYS A 32 -3.452 -3.936 2.451 1.00 0.00 C ATOM 450 CG LYS A 32 -3.970 -3.588 1.049 1.00 0.00 C ATOM 451 CD LYS A 32 -5.137 -4.510 0.689 1.00 0.00 C ATOM 452 CE LYS A 32 -5.265 -4.602 -0.834 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.584 -5.252 -1.079 1.00 0.00 N ATOM 0 H LYS A 32 -1.913 -2.193 1.220 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.529 -4.226 3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.821 -4.917 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.834 -3.218 3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.293 -2.547 1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.169 -3.696 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.974 -5.502 1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.062 -4.128 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.222 -3.614 -1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.452 -5.188 -1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.739 -5.348 -2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.594 -6.194 -0.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.340 -4.669 -0.667 1.00 0.00 H new ATOM 467 N TYR A 33 -1.459 -6.196 1.699 1.00 0.00 N ATOM 468 CA TYR A 33 -0.924 -7.206 0.734 1.00 0.00 C ATOM 469 C TYR A 33 -1.957 -7.495 -0.363 1.00 0.00 C ATOM 470 O TYR A 33 -3.151 -7.420 -0.139 1.00 0.00 O ATOM 471 CB TYR A 33 -0.663 -8.461 1.571 1.00 0.00 C ATOM 472 CG TYR A 33 0.684 -9.038 1.206 1.00 0.00 C ATOM 473 CD1 TYR A 33 0.830 -9.791 0.034 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.788 -8.818 2.038 1.00 0.00 C ATOM 475 CE1 TYR A 33 2.080 -10.325 -0.304 1.00 0.00 C ATOM 476 CE2 TYR A 33 3.037 -9.352 1.701 1.00 0.00 C ATOM 477 CZ TYR A 33 3.183 -10.106 0.530 1.00 0.00 C ATOM 478 OH TYR A 33 4.415 -10.632 0.196 1.00 0.00 O ATOM 0 H TYR A 33 -1.894 -6.584 2.536 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.021 -6.857 0.234 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.690 -8.215 2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.446 -9.198 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.021 -9.960 -0.609 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.676 -8.236 2.941 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.193 -10.906 -1.208 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.888 -9.183 2.344 1.00 0.00 H new ATOM 0 HH TYR A 33 5.027 -9.905 -0.044 1.00 0.00 H new