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= -0.28 K(o=-0.28,f=-2.2!) 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= -0.0213 K(o=-0.021,f=-1.5!) USER MOD Single : A 25 SER OG : rot -118:sc= 0.346 USER MOD Single : A 28 HIS : no HD1:sc= -0.0075 X(o=-0.0075,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -9.418 5.658 -1.496 1.00 0.00 N ATOM 19 CA CYS A 2 -8.278 4.851 -0.956 1.00 0.00 C ATOM 20 C CYS A 2 -7.391 4.344 -2.102 1.00 0.00 C ATOM 21 O CYS A 2 -7.740 4.453 -3.264 1.00 0.00 O ATOM 22 CB CYS A 2 -8.926 3.678 -0.210 1.00 0.00 C ATOM 23 SG CYS A 2 -9.665 2.524 -1.396 1.00 0.00 S ATOM 0 HA CYS A 2 -7.637 5.439 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.179 3.163 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.689 4.048 0.474 1.00 0.00 H new ATOM 28 N LEU A 3 -6.247 3.793 -1.781 1.00 0.00 N ATOM 29 CA LEU A 3 -5.331 3.279 -2.847 1.00 0.00 C ATOM 30 C LEU A 3 -5.509 1.765 -3.012 1.00 0.00 C ATOM 31 O LEU A 3 -5.652 1.040 -2.047 1.00 0.00 O ATOM 32 CB LEU A 3 -3.913 3.603 -2.357 1.00 0.00 C ATOM 33 CG LEU A 3 -3.768 5.112 -2.127 1.00 0.00 C ATOM 34 CD1 LEU A 3 -2.477 5.391 -1.354 1.00 0.00 C ATOM 35 CD2 LEU A 3 -3.722 5.835 -3.477 1.00 0.00 C ATOM 0 H LEU A 3 -5.907 3.677 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.536 3.733 -3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.708 3.065 -1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.180 3.267 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.620 5.473 -1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.375 6.464 -1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.511 4.880 -0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.624 5.028 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.619 6.908 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.871 5.473 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.643 5.639 -4.026 1.00 0.00 H new ATOM 47 N GLY A 4 -5.501 1.284 -4.231 1.00 0.00 N ATOM 48 CA GLY A 4 -5.668 -0.183 -4.464 1.00 0.00 C ATOM 49 C GLY A 4 -4.319 -0.801 -4.841 1.00 0.00 C ATOM 50 O GLY A 4 -3.272 -0.224 -4.605 1.00 0.00 O ATOM 0 H GLY A 4 -5.386 1.845 -5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.060 -0.661 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.393 -0.355 -5.260 1.00 0.00 H new ATOM 54 N PHE A 5 -4.335 -1.972 -5.430 1.00 0.00 N ATOM 55 CA PHE A 5 -3.054 -2.631 -5.831 1.00 0.00 C ATOM 56 C PHE A 5 -2.489 -1.953 -7.085 1.00 0.00 C ATOM 57 O PHE A 5 -3.185 -1.763 -8.065 1.00 0.00 O ATOM 58 CB PHE A 5 -3.425 -4.090 -6.121 1.00 0.00 C ATOM 59 CG PHE A 5 -2.184 -4.866 -6.501 1.00 0.00 C ATOM 60 CD1 PHE A 5 -1.263 -5.244 -5.516 1.00 0.00 C ATOM 61 CD2 PHE A 5 -1.956 -5.208 -7.840 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.116 -5.963 -5.870 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.808 -5.927 -8.193 1.00 0.00 C ATOM 64 CZ PHE A 5 0.112 -6.304 -7.208 1.00 0.00 C ATOM 0 H PHE A 5 -5.180 -2.499 -5.650 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.289 -2.559 -5.057 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.891 -4.538 -5.243 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.156 -4.136 -6.929 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.438 -4.981 -4.483 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.666 -4.917 -8.600 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.594 -6.255 -5.110 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.632 -6.191 -9.225 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.998 -6.858 -7.481 1.00 0.00 H new ATOM 74 N GLY A 6 -1.235 -1.581 -7.054 1.00 0.00 N ATOM 75 CA GLY A 6 -0.618 -0.908 -8.235 1.00 0.00 C ATOM 76 C GLY A 6 -0.760 0.610 -8.089 1.00 0.00 C ATOM 77 O GLY A 6 -1.140 1.297 -9.019 1.00 0.00 O ATOM 0 H GLY A 6 -0.610 -1.715 -6.259 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.435 -1.180 -8.313 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.103 -1.243 -9.152 1.00 0.00 H new ATOM 81 N LYS A 7 -0.457 1.138 -6.926 1.00 0.00 N ATOM 82 CA LYS A 7 -0.572 2.613 -6.710 1.00 0.00 C ATOM 83 C LYS A 7 0.541 3.097 -5.776 1.00 0.00 C ATOM 84 O LYS A 7 0.764 2.532 -4.721 1.00 0.00 O ATOM 85 CB LYS A 7 -1.943 2.819 -6.056 1.00 0.00 C ATOM 86 CG LYS A 7 -2.774 3.796 -6.894 1.00 0.00 C ATOM 87 CD LYS A 7 -2.289 5.229 -6.648 1.00 0.00 C ATOM 88 CE LYS A 7 -2.440 6.051 -7.932 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.120 5.950 -8.619 1.00 0.00 N ATOM 0 H LYS A 7 -0.134 0.608 -6.116 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.477 3.172 -7.641 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.463 1.865 -5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.820 3.206 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.686 3.549 -7.952 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.829 3.709 -6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.865 5.685 -5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.246 5.221 -6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.241 5.659 -8.559 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.689 7.088 -7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.149 6.490 -9.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.377 6.337 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.912 4.952 -8.827 1.00 0.00 H new ATOM 103 N GLY A 8 1.237 4.141 -6.154 1.00 0.00 N ATOM 104 CA GLY A 8 2.336 4.668 -5.291 1.00 0.00 C ATOM 105 C GLY A 8 1.745 5.269 -4.010 1.00 0.00 C ATOM 106 O GLY A 8 0.750 5.970 -4.045 1.00 0.00 O ATOM 0 H GLY A 8 1.090 4.651 -7.025 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.031 3.866 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.904 5.426 -5.831 1.00 0.00 H new ATOM 110 N CYS A 9 2.353 4.998 -2.881 1.00 0.00 N ATOM 111 CA CYS A 9 1.836 5.549 -1.588 1.00 0.00 C ATOM 112 C CYS A 9 2.998 5.861 -0.634 1.00 0.00 C ATOM 113 O CYS A 9 4.156 5.722 -0.986 1.00 0.00 O ATOM 114 CB CYS A 9 0.938 4.447 -1.007 1.00 0.00 C ATOM 115 SG CYS A 9 1.790 2.849 -1.071 1.00 0.00 S ATOM 0 H CYS A 9 3.187 4.417 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 9 1.290 6.481 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.676 4.687 0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.006 4.393 -1.569 1.00 0.00 H new ATOM 120 N ASN A 10 2.696 6.282 0.571 1.00 0.00 N ATOM 121 CA ASN A 10 3.777 6.604 1.553 1.00 0.00 C ATOM 122 C ASN A 10 3.826 5.538 2.657 1.00 0.00 C ATOM 123 O ASN A 10 2.796 5.099 3.136 1.00 0.00 O ATOM 124 CB ASN A 10 3.394 7.965 2.141 1.00 0.00 C ATOM 125 CG ASN A 10 4.067 9.081 1.337 1.00 0.00 C ATOM 126 OD1 ASN A 10 3.740 9.299 0.187 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.001 9.804 1.896 1.00 0.00 N ATOM 0 H ASN A 10 1.746 6.416 0.916 1.00 0.00 H new ATOM 0 HA ASN A 10 4.762 6.626 1.086 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.311 8.090 2.119 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.700 8.020 3.186 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.454 10.549 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.277 9.623 2.861 1.00 0.00 H new ATOM 134 N PRO A 11 5.027 5.159 3.029 1.00 0.00 N ATOM 135 CA PRO A 11 5.209 4.135 4.093 1.00 0.00 C ATOM 136 C PRO A 11 4.838 4.711 5.469 1.00 0.00 C ATOM 137 O PRO A 11 4.213 4.048 6.275 1.00 0.00 O ATOM 138 CB PRO A 11 6.698 3.800 4.019 1.00 0.00 C ATOM 139 CG PRO A 11 7.338 5.008 3.413 1.00 0.00 C ATOM 140 CD PRO A 11 6.315 5.638 2.503 1.00 0.00 C ATOM 0 HA PRO A 11 4.575 3.259 3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.105 3.592 5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.873 2.913 3.410 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.649 5.709 4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.233 4.732 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.376 6.726 2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.461 5.333 1.467 1.00 0.00 H new ATOM 148 N SER A 12 5.209 5.941 5.737 1.00 0.00 N ATOM 149 CA SER A 12 4.871 6.563 7.055 1.00 0.00 C ATOM 150 C SER A 12 3.368 6.857 7.129 1.00 0.00 C ATOM 151 O SER A 12 2.725 6.594 8.128 1.00 0.00 O ATOM 152 CB SER A 12 5.672 7.865 7.098 1.00 0.00 C ATOM 153 OG SER A 12 5.713 8.346 8.435 1.00 0.00 O ATOM 0 H SER A 12 5.732 6.541 5.098 1.00 0.00 H new ATOM 0 HA SER A 12 5.111 5.909 7.893 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.684 7.696 6.729 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.215 8.609 6.445 1.00 0.00 H new ATOM 0 HG SER A 12 6.227 9.180 8.467 1.00 0.00 H new ATOM 159 N ASN A 13 2.809 7.396 6.073 1.00 0.00 N ATOM 160 CA ASN A 13 1.350 7.708 6.062 1.00 0.00 C ATOM 161 C ASN A 13 0.616 6.706 5.160 1.00 0.00 C ATOM 162 O ASN A 13 0.111 7.053 4.107 1.00 0.00 O ATOM 163 CB ASN A 13 1.256 9.132 5.498 1.00 0.00 C ATOM 164 CG ASN A 13 -0.030 9.801 5.991 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.113 9.447 5.569 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.042 10.764 6.869 1.00 0.00 N ATOM 0 H ASN A 13 3.306 7.634 5.214 1.00 0.00 H new ATOM 0 HA ASN A 13 0.893 7.639 7.049 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.123 9.715 5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.267 9.103 4.408 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.810 11.218 7.199 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.950 11.063 7.225 1.00 0.00 H new ATOM 173 N ASP A 14 0.566 5.461 5.567 1.00 0.00 N ATOM 174 CA ASP A 14 -0.123 4.418 4.743 1.00 0.00 C ATOM 175 C ASP A 14 -1.618 4.732 4.620 1.00 0.00 C ATOM 176 O ASP A 14 -2.365 4.631 5.576 1.00 0.00 O ATOM 177 CB ASP A 14 0.090 3.099 5.497 1.00 0.00 C ATOM 178 CG ASP A 14 -0.467 1.934 4.670 1.00 0.00 C ATOM 179 OD1 ASP A 14 -1.665 1.705 4.734 1.00 0.00 O ATOM 180 OD2 ASP A 14 0.313 1.291 3.989 1.00 0.00 O ATOM 0 H ASP A 14 0.974 5.121 6.438 1.00 0.00 H new ATOM 0 HA ASP A 14 0.274 4.374 3.729 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.152 2.946 5.689 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.406 3.139 6.467 1.00 0.00 H new ATOM 185 N GLN A 15 -2.056 5.105 3.445 1.00 0.00 N ATOM 186 CA GLN A 15 -3.501 5.420 3.241 1.00 0.00 C ATOM 187 C GLN A 15 -4.084 4.513 2.149 1.00 0.00 C ATOM 188 O GLN A 15 -4.828 4.951 1.291 1.00 0.00 O ATOM 189 CB GLN A 15 -3.528 6.891 2.814 1.00 0.00 C ATOM 190 CG GLN A 15 -3.510 7.779 4.061 1.00 0.00 C ATOM 191 CD GLN A 15 -4.009 9.180 3.703 1.00 0.00 C ATOM 192 OE1 GLN A 15 -3.224 10.063 3.421 1.00 0.00 O ATOM 193 NE2 GLN A 15 -5.292 9.425 3.704 1.00 0.00 N ATOM 0 H GLN A 15 -1.472 5.205 2.615 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.099 5.254 4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.668 7.114 2.182 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.420 7.094 2.222 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.140 7.345 4.837 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.499 7.835 4.465 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.952 8.685 3.941 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.633 10.357 3.468 1.00 0.00 H new ATOM 202 N CYS A 16 -3.748 3.246 2.182 1.00 0.00 N ATOM 203 CA CYS A 16 -4.274 2.299 1.154 1.00 0.00 C ATOM 204 C CYS A 16 -5.618 1.716 1.603 1.00 0.00 C ATOM 205 O CYS A 16 -6.020 1.865 2.742 1.00 0.00 O ATOM 206 CB CYS A 16 -3.219 1.195 1.052 1.00 0.00 C ATOM 207 SG CYS A 16 -3.111 0.623 -0.660 1.00 0.00 S ATOM 0 H CYS A 16 -3.131 2.828 2.878 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.446 2.789 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.251 1.570 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.481 0.365 1.708 1.00 0.00 H new ATOM 212 N CYS A 17 -6.313 1.050 0.714 1.00 0.00 N ATOM 213 CA CYS A 17 -7.632 0.450 1.083 1.00 0.00 C ATOM 214 C CYS A 17 -7.417 -0.795 1.951 1.00 0.00 C ATOM 215 O CYS A 17 -6.815 -1.765 1.526 1.00 0.00 O ATOM 216 CB CYS A 17 -8.298 0.078 -0.246 1.00 0.00 C ATOM 217 SG CYS A 17 -9.943 0.830 -0.330 1.00 0.00 S ATOM 0 H CYS A 17 -6.023 0.896 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.251 1.138 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.686 0.422 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.377 -1.006 -0.334 1.00 0.00 H new ATOM 222 N LYS A 18 -7.904 -0.769 3.167 1.00 0.00 N ATOM 223 CA LYS A 18 -7.732 -1.945 4.078 1.00 0.00 C ATOM 224 C LYS A 18 -8.638 -3.112 3.649 1.00 0.00 C ATOM 225 O LYS A 18 -8.422 -4.242 4.046 1.00 0.00 O ATOM 226 CB LYS A 18 -8.125 -1.436 5.469 1.00 0.00 C ATOM 227 CG LYS A 18 -6.870 -0.971 6.215 1.00 0.00 C ATOM 228 CD LYS A 18 -7.086 0.441 6.768 1.00 0.00 C ATOM 229 CE LYS A 18 -6.647 1.474 5.725 1.00 0.00 C ATOM 230 NZ LYS A 18 -6.836 2.798 6.385 1.00 0.00 N ATOM 0 H LYS A 18 -8.414 0.017 3.570 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.711 -2.327 4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.834 -0.613 5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.623 -2.227 6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.644 -1.659 7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.012 -0.980 5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.136 0.587 7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.516 0.573 7.688 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.607 1.323 5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.246 1.397 4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.555 3.556 5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.836 2.917 6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.248 2.846 7.242 1.00 0.00 H new ATOM 244 N SER A 19 -9.642 -2.853 2.840 1.00 0.00 N ATOM 245 CA SER A 19 -10.551 -3.954 2.385 1.00 0.00 C ATOM 246 C SER A 19 -9.769 -4.993 1.566 1.00 0.00 C ATOM 247 O SER A 19 -10.021 -6.180 1.657 1.00 0.00 O ATOM 248 CB SER A 19 -11.603 -3.268 1.510 1.00 0.00 C ATOM 249 OG SER A 19 -12.705 -4.147 1.325 1.00 0.00 O ATOM 0 H SER A 19 -9.870 -1.928 2.477 1.00 0.00 H new ATOM 0 HA SER A 19 -11.000 -4.485 3.224 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.936 -2.342 1.980 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.172 -2.999 0.546 1.00 0.00 H new ATOM 0 HG SER A 19 -13.381 -3.710 0.766 1.00 0.00 H new ATOM 255 N SER A 20 -8.820 -4.554 0.772 1.00 0.00 N ATOM 256 CA SER A 20 -8.016 -5.514 -0.052 1.00 0.00 C ATOM 257 C SER A 20 -6.772 -5.997 0.715 1.00 0.00 C ATOM 258 O SER A 20 -5.952 -6.715 0.172 1.00 0.00 O ATOM 259 CB SER A 20 -7.603 -4.718 -1.292 1.00 0.00 C ATOM 260 OG SER A 20 -8.729 -4.553 -2.143 1.00 0.00 O ATOM 0 H SER A 20 -8.567 -3.572 0.659 1.00 0.00 H new ATOM 0 HA SER A 20 -8.588 -6.408 -0.303 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.209 -3.745 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.805 -5.238 -1.823 1.00 0.00 H new ATOM 0 HG SER A 20 -8.467 -4.042 -2.937 1.00 0.00 H new ATOM 266 N ASN A 21 -6.625 -5.612 1.968 1.00 0.00 N ATOM 267 CA ASN A 21 -5.438 -6.044 2.776 1.00 0.00 C ATOM 268 C ASN A 21 -4.132 -5.721 2.033 1.00 0.00 C ATOM 269 O ASN A 21 -3.300 -6.583 1.814 1.00 0.00 O ATOM 270 CB ASN A 21 -5.605 -7.560 2.967 1.00 0.00 C ATOM 271 CG ASN A 21 -6.616 -7.836 4.085 1.00 0.00 C ATOM 272 OD1 ASN A 21 -7.660 -7.214 4.148 1.00 0.00 O ATOM 273 ND2 ASN A 21 -6.352 -8.752 4.977 1.00 0.00 N ATOM 0 H ASN A 21 -7.284 -5.013 2.465 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.384 -5.524 3.733 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.944 -8.017 2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.644 -8.012 3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.020 -8.944 5.724 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.478 -9.275 4.927 1.00 0.00 H new ATOM 280 N LEU A 22 -3.949 -4.482 1.645 1.00 0.00 N ATOM 281 CA LEU A 22 -2.701 -4.096 0.916 1.00 0.00 C ATOM 282 C LEU A 22 -1.821 -3.207 1.803 1.00 0.00 C ATOM 283 O LEU A 22 -2.312 -2.460 2.630 1.00 0.00 O ATOM 284 CB LEU A 22 -3.179 -3.320 -0.316 1.00 0.00 C ATOM 285 CG LEU A 22 -3.906 -4.267 -1.278 1.00 0.00 C ATOM 286 CD1 LEU A 22 -4.573 -3.452 -2.388 1.00 0.00 C ATOM 287 CD2 LEU A 22 -2.900 -5.241 -1.898 1.00 0.00 C ATOM 0 H LEU A 22 -4.610 -3.721 1.802 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.101 -4.964 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.846 -2.513 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.329 -2.859 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.664 -4.827 -0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.090 -4.124 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.290 -2.759 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.814 -2.892 -2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.418 -5.913 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.142 -4.681 -2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.423 -5.823 -1.109 1.00 0.00 H new ATOM 299 N VAL A 23 -0.524 -3.283 1.634 1.00 0.00 N ATOM 300 CA VAL A 23 0.399 -2.444 2.466 1.00 0.00 C ATOM 301 C VAL A 23 1.363 -1.656 1.569 1.00 0.00 C ATOM 302 O VAL A 23 1.737 -2.101 0.499 1.00 0.00 O ATOM 303 CB VAL A 23 1.171 -3.431 3.358 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.202 -4.122 4.322 1.00 0.00 C ATOM 305 CG2 VAL A 23 1.871 -4.489 2.494 1.00 0.00 C ATOM 0 H VAL A 23 -0.063 -3.889 0.956 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.148 -1.713 3.061 1.00 0.00 H new ATOM 0 HB VAL A 23 1.921 -2.880 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.752 -4.821 4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.284 -3.374 4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.553 -4.664 3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.414 -5.182 3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.127 -5.037 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.570 -4.000 1.815 1.00 0.00 H new ATOM 315 N CYS A 24 1.767 -0.487 2.003 1.00 0.00 N ATOM 316 CA CYS A 24 2.708 0.340 1.185 1.00 0.00 C ATOM 317 C CYS A 24 4.155 -0.107 1.429 1.00 0.00 C ATOM 318 O CYS A 24 4.634 -0.106 2.548 1.00 0.00 O ATOM 319 CB CYS A 24 2.500 1.778 1.669 1.00 0.00 C ATOM 320 SG CYS A 24 3.140 2.931 0.429 1.00 0.00 S ATOM 0 H CYS A 24 1.485 -0.069 2.890 1.00 0.00 H new ATOM 0 HA CYS A 24 2.521 0.241 0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.440 1.965 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.010 1.930 2.620 1.00 0.00 H new ATOM 325 N SER A 25 4.852 -0.489 0.386 1.00 0.00 N ATOM 326 CA SER A 25 6.271 -0.937 0.548 1.00 0.00 C ATOM 327 C SER A 25 7.225 0.260 0.442 1.00 0.00 C ATOM 328 O SER A 25 6.821 1.361 0.117 1.00 0.00 O ATOM 329 CB SER A 25 6.514 -1.924 -0.598 1.00 0.00 C ATOM 330 OG SER A 25 6.376 -1.249 -1.843 1.00 0.00 O ATOM 0 H SER A 25 4.499 -0.510 -0.571 1.00 0.00 H new ATOM 0 HA SER A 25 6.447 -1.395 1.521 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.511 -2.356 -0.515 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.804 -2.749 -0.539 1.00 0.00 H new ATOM 0 HG SER A 25 5.643 -1.651 -2.354 1.00 0.00 H new ATOM 336 N ARG A 26 8.489 0.050 0.716 1.00 0.00 N ATOM 337 CA ARG A 26 9.479 1.170 0.634 1.00 0.00 C ATOM 338 C ARG A 26 10.337 1.046 -0.633 1.00 0.00 C ATOM 339 O ARG A 26 10.711 2.038 -1.230 1.00 0.00 O ATOM 340 CB ARG A 26 10.349 1.028 1.885 1.00 0.00 C ATOM 341 CG ARG A 26 11.095 2.340 2.141 1.00 0.00 C ATOM 342 CD ARG A 26 11.868 2.244 3.459 1.00 0.00 C ATOM 343 NE ARG A 26 12.964 3.247 3.336 1.00 0.00 N ATOM 344 CZ ARG A 26 12.901 4.371 3.998 1.00 0.00 C ATOM 345 NH1 ARG A 26 12.144 5.345 3.563 1.00 0.00 N ATOM 346 NH2 ARG A 26 13.598 4.522 5.094 1.00 0.00 N ATOM 0 H ARG A 26 8.879 -0.851 0.994 1.00 0.00 H new ATOM 0 HA ARG A 26 8.988 2.142 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.729 0.776 2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.060 0.212 1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.781 2.546 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.389 3.169 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.225 2.464 4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.266 1.241 3.611 1.00 0.00 H new ATOM 0 HE ARG A 26 13.765 3.055 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.603 5.227 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.095 6.223 4.080 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.190 3.763 5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.550 5.399 5.612 1.00 0.00 H new ATOM 360 N ALA A 27 10.657 -0.162 -1.042 1.00 0.00 N ATOM 361 CA ALA A 27 11.498 -0.354 -2.269 1.00 0.00 C ATOM 362 C ALA A 27 10.872 0.362 -3.471 1.00 0.00 C ATOM 363 O ALA A 27 11.502 1.183 -4.112 1.00 0.00 O ATOM 364 CB ALA A 27 11.529 -1.868 -2.504 1.00 0.00 C ATOM 0 H ALA A 27 10.371 -1.024 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 27 12.498 0.060 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 27 12.128 -2.087 -3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.968 -2.362 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.513 -2.234 -2.654 1.00 0.00 H new ATOM 370 N HIS A 28 9.638 0.058 -3.773 1.00 0.00 N ATOM 371 CA HIS A 28 8.955 0.717 -4.928 1.00 0.00 C ATOM 372 C HIS A 28 8.004 1.823 -4.441 1.00 0.00 C ATOM 373 O HIS A 28 7.466 2.573 -5.236 1.00 0.00 O ATOM 374 CB HIS A 28 8.170 -0.401 -5.618 1.00 0.00 C ATOM 375 CG HIS A 28 9.064 -1.129 -6.586 1.00 0.00 C ATOM 376 ND1 HIS A 28 8.558 -1.864 -7.647 1.00 0.00 N ATOM 377 CD2 HIS A 28 10.431 -1.248 -6.668 1.00 0.00 C ATOM 378 CE1 HIS A 28 9.603 -2.387 -8.313 1.00 0.00 C ATOM 379 NE2 HIS A 28 10.768 -2.043 -7.759 1.00 0.00 N ATOM 0 H HIS A 28 9.070 -0.622 -3.268 1.00 0.00 H new ATOM 0 HA HIS A 28 9.667 1.194 -5.602 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.781 -1.097 -4.875 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.312 0.016 -6.145 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.137 -0.793 -5.988 1.00 0.00 H new ATOM 0 HE1 HIS A 28 9.511 -3.010 -9.190 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.703 -2.306 -8.069 1.00 0.00 H new ATOM 387 N ARG A 29 7.795 1.932 -3.144 1.00 0.00 N ATOM 388 CA ARG A 29 6.882 2.986 -2.596 1.00 0.00 C ATOM 389 C ARG A 29 5.476 2.852 -3.199 1.00 0.00 C ATOM 390 O ARG A 29 4.922 3.797 -3.730 1.00 0.00 O ATOM 391 CB ARG A 29 7.527 4.323 -2.984 1.00 0.00 C ATOM 392 CG ARG A 29 7.725 5.171 -1.728 1.00 0.00 C ATOM 393 CD ARG A 29 7.837 6.649 -2.116 1.00 0.00 C ATOM 394 NE ARG A 29 9.001 7.167 -1.342 1.00 0.00 N ATOM 395 CZ ARG A 29 8.961 7.195 -0.033 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.107 7.976 0.580 1.00 0.00 N ATOM 397 NH2 ARG A 29 9.770 6.434 0.659 1.00 0.00 N ATOM 0 H ARG A 29 8.223 1.330 -2.440 1.00 0.00 H new ATOM 0 HA ARG A 29 6.760 2.900 -1.516 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.485 4.149 -3.474 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.895 4.851 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.888 5.027 -1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.625 4.854 -1.201 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.994 6.764 -3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.925 7.192 -1.867 1.00 0.00 H new ATOM 0 HE ARG A 29 9.831 7.500 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.473 8.563 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.076 7.997 1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.429 5.821 0.179 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.741 6.454 1.678 1.00 0.00 H new ATOM 411 N TRP A 30 4.896 1.682 -3.110 1.00 0.00 N ATOM 412 CA TRP A 30 3.523 1.471 -3.667 1.00 0.00 C ATOM 413 C TRP A 30 2.777 0.410 -2.847 1.00 0.00 C ATOM 414 O TRP A 30 3.351 -0.256 -2.006 1.00 0.00 O ATOM 415 CB TRP A 30 3.733 1.011 -5.120 1.00 0.00 C ATOM 416 CG TRP A 30 4.169 -0.423 -5.161 1.00 0.00 C ATOM 417 CD1 TRP A 30 5.285 -0.909 -4.578 1.00 0.00 C ATOM 418 CD2 TRP A 30 3.520 -1.555 -5.809 1.00 0.00 C ATOM 419 NE1 TRP A 30 5.367 -2.267 -4.825 1.00 0.00 N ATOM 420 CE2 TRP A 30 4.301 -2.712 -5.580 1.00 0.00 C ATOM 421 CE3 TRP A 30 2.342 -1.689 -6.564 1.00 0.00 C ATOM 422 CZ2 TRP A 30 3.927 -3.958 -6.084 1.00 0.00 C ATOM 423 CZ3 TRP A 30 1.962 -2.942 -7.072 1.00 0.00 C ATOM 424 CH2 TRP A 30 2.753 -4.074 -6.832 1.00 0.00 C ATOM 0 H TRP A 30 5.315 0.860 -2.674 1.00 0.00 H new ATOM 0 HA TRP A 30 2.918 2.377 -3.627 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.807 1.132 -5.683 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.483 1.639 -5.601 1.00 0.00 H new ATOM 0 HD1 TRP A 30 5.999 -0.331 -4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.122 -2.866 -4.491 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.725 -0.823 -6.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 4.541 -4.827 -5.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.055 -3.034 -7.651 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.455 -5.035 -7.225 1.00 0.00 H new ATOM 435 N CYS A 31 1.501 0.255 -3.084 1.00 0.00 N ATOM 436 CA CYS A 31 0.711 -0.753 -2.315 1.00 0.00 C ATOM 437 C CYS A 31 0.772 -2.123 -2.997 1.00 0.00 C ATOM 438 O CYS A 31 0.525 -2.250 -4.182 1.00 0.00 O ATOM 439 CB CYS A 31 -0.722 -0.218 -2.305 1.00 0.00 C ATOM 440 SG CYS A 31 -1.466 -0.544 -0.689 1.00 0.00 S ATOM 0 H CYS A 31 0.971 0.783 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 31 1.100 -0.891 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.725 0.852 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.307 -0.695 -3.091 1.00 0.00 H new ATOM 445 N LYS A 32 1.099 -3.148 -2.250 1.00 0.00 N ATOM 446 CA LYS A 32 1.182 -4.520 -2.838 1.00 0.00 C ATOM 447 C LYS A 32 0.585 -5.556 -1.875 1.00 0.00 C ATOM 448 O LYS A 32 0.282 -5.255 -0.735 1.00 0.00 O ATOM 449 CB LYS A 32 2.681 -4.774 -3.050 1.00 0.00 C ATOM 450 CG LYS A 32 3.425 -4.704 -1.709 1.00 0.00 C ATOM 451 CD LYS A 32 4.425 -5.860 -1.614 1.00 0.00 C ATOM 452 CE LYS A 32 5.792 -5.401 -2.134 1.00 0.00 C ATOM 453 NZ LYS A 32 6.312 -6.550 -2.930 1.00 0.00 N ATOM 0 H LYS A 32 1.313 -3.093 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 32 0.621 -4.602 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.831 -5.752 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.089 -4.035 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.946 -3.751 -1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.714 -4.756 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.512 -6.195 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.070 -6.710 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.699 -4.506 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.464 -5.155 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.246 -6.309 -3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.397 -7.386 -2.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.656 -6.757 -3.710 1.00 0.00 H new ATOM 467 N TYR A 33 0.420 -6.775 -2.327 1.00 0.00 N ATOM 468 CA TYR A 33 -0.152 -7.836 -1.443 1.00 0.00 C ATOM 469 C TYR A 33 0.905 -8.909 -1.156 1.00 0.00 C ATOM 470 O TYR A 33 1.669 -9.290 -2.024 1.00 0.00 O ATOM 471 CB TYR A 33 -1.326 -8.431 -2.230 1.00 0.00 C ATOM 472 CG TYR A 33 -2.025 -9.472 -1.382 1.00 0.00 C ATOM 473 CD1 TYR A 33 -2.646 -9.097 -0.184 1.00 0.00 C ATOM 474 CD2 TYR A 33 -2.045 -10.811 -1.791 1.00 0.00 C ATOM 475 CE1 TYR A 33 -3.286 -10.061 0.604 1.00 0.00 C ATOM 476 CE2 TYR A 33 -2.686 -11.774 -1.003 1.00 0.00 C ATOM 477 CZ TYR A 33 -3.306 -11.399 0.195 1.00 0.00 C ATOM 478 OH TYR A 33 -3.936 -12.349 0.973 1.00 0.00 O ATOM 0 H TYR A 33 0.657 -7.081 -3.271 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.474 -7.439 -0.480 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.026 -7.644 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.967 -8.881 -3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.631 -8.064 0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.566 -11.101 -2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.765 -9.772 1.528 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.702 -12.807 -1.319 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.858 -13.227 0.544 1.00 0.00 H new