USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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 Set 1.1: A 25 SER OG : rot -170:sc= 0.331 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -140:sc= 0.358 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc=-0.00265 (180deg=-0.0856) USER MOD Single : A 10 ASN : amide:sc= -0.277 K(o=-0.28,f=-2) USER MOD Single : A 12 SER OG : rot 180:sc= -0.204 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=0.071) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.520 2.781 0.437 1.00 0.00 N ATOM 19 CA CYS A 2 9.084 2.473 0.137 1.00 0.00 C ATOM 20 C CYS A 2 8.226 2.591 1.406 1.00 0.00 C ATOM 21 O CYS A 2 8.737 2.708 2.505 1.00 0.00 O ATOM 22 CB CYS A 2 9.078 1.030 -0.384 1.00 0.00 C ATOM 23 SG CYS A 2 9.786 -0.085 0.860 1.00 0.00 S ATOM 0 HA CYS A 2 8.665 3.170 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.059 0.724 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.651 0.967 -1.309 1.00 0.00 H new ATOM 28 N LEU A 3 6.924 2.557 1.256 1.00 0.00 N ATOM 29 CA LEU A 3 6.023 2.662 2.446 1.00 0.00 C ATOM 30 C LEU A 3 5.633 1.261 2.929 1.00 0.00 C ATOM 31 O LEU A 3 5.016 0.499 2.210 1.00 0.00 O ATOM 32 CB LEU A 3 4.790 3.428 1.953 1.00 0.00 C ATOM 33 CG LEU A 3 5.189 4.850 1.542 1.00 0.00 C ATOM 34 CD1 LEU A 3 4.101 5.451 0.649 1.00 0.00 C ATOM 35 CD2 LEU A 3 5.356 5.717 2.795 1.00 0.00 C ATOM 0 H LEU A 3 6.446 2.461 0.360 1.00 0.00 H new ATOM 0 HA LEU A 3 6.501 3.169 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.342 2.908 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.036 3.465 2.739 1.00 0.00 H new ATOM 0 HG LEU A 3 6.130 4.816 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.386 6.462 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.982 4.836 -0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.158 5.483 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.640 6.728 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.415 5.749 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.133 5.292 3.431 1.00 0.00 H new ATOM 47 N GLY A 4 5.995 0.914 4.140 1.00 0.00 N ATOM 48 CA GLY A 4 5.654 -0.443 4.669 1.00 0.00 C ATOM 49 C GLY A 4 4.201 -0.468 5.159 1.00 0.00 C ATOM 50 O GLY A 4 3.419 0.416 4.862 1.00 0.00 O ATOM 0 H GLY A 4 6.512 1.512 4.785 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.796 -1.192 3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.326 -0.702 5.487 1.00 0.00 H new ATOM 54 N PHE A 5 3.837 -1.480 5.911 1.00 0.00 N ATOM 55 CA PHE A 5 2.436 -1.571 6.428 1.00 0.00 C ATOM 56 C PHE A 5 2.187 -0.472 7.468 1.00 0.00 C ATOM 57 O PHE A 5 3.009 -0.225 8.332 1.00 0.00 O ATOM 58 CB PHE A 5 2.331 -2.961 7.065 1.00 0.00 C ATOM 59 CG PHE A 5 0.917 -3.197 7.548 1.00 0.00 C ATOM 60 CD1 PHE A 5 -0.157 -3.103 6.653 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.681 -3.509 8.893 1.00 0.00 C ATOM 62 CE1 PHE A 5 -1.465 -3.321 7.103 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.627 -3.727 9.342 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.700 -3.632 8.447 1.00 0.00 C ATOM 0 H PHE A 5 4.450 -2.246 6.188 1.00 0.00 H new ATOM 0 HA PHE A 5 1.694 -1.435 5.641 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.610 -3.726 6.340 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.028 -3.043 7.899 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.024 -2.862 5.616 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.508 -3.581 9.584 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.293 -3.249 6.413 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.809 -3.969 10.379 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.709 -3.799 8.794 1.00 0.00 H new ATOM 74 N GLY A 6 1.064 0.195 7.379 1.00 0.00 N ATOM 75 CA GLY A 6 0.754 1.290 8.347 1.00 0.00 C ATOM 76 C GLY A 6 0.777 2.635 7.612 1.00 0.00 C ATOM 77 O GLY A 6 -0.065 3.485 7.835 1.00 0.00 O ATOM 0 H GLY A 6 0.346 0.027 6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.224 1.126 8.799 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.483 1.292 9.157 1.00 0.00 H new ATOM 81 N LYS A 7 1.731 2.828 6.730 1.00 0.00 N ATOM 82 CA LYS A 7 1.810 4.114 5.966 1.00 0.00 C ATOM 83 C LYS A 7 0.695 4.171 4.912 1.00 0.00 C ATOM 84 O LYS A 7 -0.034 3.215 4.716 1.00 0.00 O ATOM 85 CB LYS A 7 3.185 4.096 5.289 1.00 0.00 C ATOM 86 CG LYS A 7 4.272 4.441 6.313 1.00 0.00 C ATOM 87 CD LYS A 7 4.599 5.935 6.233 1.00 0.00 C ATOM 88 CE LYS A 7 4.700 6.517 7.648 1.00 0.00 C ATOM 89 NZ LYS A 7 3.339 7.043 7.955 1.00 0.00 N ATOM 0 H LYS A 7 2.459 2.149 6.507 1.00 0.00 H new ATOM 0 HA LYS A 7 1.687 4.984 6.611 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.376 3.113 4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.206 4.812 4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.934 4.186 7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.168 3.852 6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.538 6.084 5.700 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.826 6.457 5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.998 5.754 8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.448 7.309 7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.369 7.589 8.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.021 7.658 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.676 6.249 8.061 1.00 0.00 H new ATOM 103 N GLY A 8 0.553 5.285 4.236 1.00 0.00 N ATOM 104 CA GLY A 8 -0.517 5.401 3.200 1.00 0.00 C ATOM 105 C GLY A 8 0.055 5.993 1.908 1.00 0.00 C ATOM 106 O GLY A 8 1.019 6.736 1.927 1.00 0.00 O ATOM 0 H GLY A 8 1.131 6.117 4.357 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.946 4.419 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.325 6.032 3.571 1.00 0.00 H new ATOM 110 N CYS A 9 -0.541 5.668 0.785 1.00 0.00 N ATOM 111 CA CYS A 9 -0.047 6.208 -0.521 1.00 0.00 C ATOM 112 C CYS A 9 -1.211 6.340 -1.521 1.00 0.00 C ATOM 113 O CYS A 9 -2.352 6.061 -1.197 1.00 0.00 O ATOM 114 CB CYS A 9 0.999 5.189 -1.002 1.00 0.00 C ATOM 115 SG CYS A 9 0.254 4.014 -2.163 1.00 0.00 S ATOM 0 H CYS A 9 -1.350 5.051 0.717 1.00 0.00 H new ATOM 0 HA CYS A 9 0.384 7.205 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.827 5.709 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.412 4.653 -0.148 1.00 0.00 H new ATOM 120 N ASN A 10 -0.931 6.768 -2.730 1.00 0.00 N ATOM 121 CA ASN A 10 -2.020 6.925 -3.749 1.00 0.00 C ATOM 122 C ASN A 10 -2.324 5.579 -4.426 1.00 0.00 C ATOM 123 O ASN A 10 -1.442 4.758 -4.588 1.00 0.00 O ATOM 124 CB ASN A 10 -1.475 7.925 -4.776 1.00 0.00 C ATOM 125 CG ASN A 10 -1.214 9.276 -4.099 1.00 0.00 C ATOM 126 OD1 ASN A 10 -2.072 9.807 -3.423 1.00 0.00 O ATOM 127 ND2 ASN A 10 -0.055 9.857 -4.254 1.00 0.00 N ATOM 0 H ASN A 10 0.004 7.015 -3.055 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.949 7.270 -3.296 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.553 7.544 -5.214 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.188 8.048 -5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.129 10.756 -3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.667 9.412 -4.821 1.00 0.00 H new ATOM 134 N PRO A 11 -3.570 5.399 -4.805 1.00 0.00 N ATOM 135 CA PRO A 11 -3.992 4.138 -5.475 1.00 0.00 C ATOM 136 C PRO A 11 -3.445 4.071 -6.910 1.00 0.00 C ATOM 137 O PRO A 11 -2.928 3.055 -7.333 1.00 0.00 O ATOM 138 CB PRO A 11 -5.517 4.222 -5.471 1.00 0.00 C ATOM 139 CG PRO A 11 -5.826 5.683 -5.394 1.00 0.00 C ATOM 140 CD PRO A 11 -4.691 6.338 -4.649 1.00 0.00 C ATOM 0 HA PRO A 11 -3.618 3.245 -4.974 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.939 3.777 -6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.939 3.684 -4.622 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.927 6.108 -6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.772 5.850 -4.879 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.452 7.316 -5.066 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.939 6.491 -3.599 1.00 0.00 H new ATOM 148 N SER A 12 -3.554 5.146 -7.658 1.00 0.00 N ATOM 149 CA SER A 12 -3.037 5.145 -9.064 1.00 0.00 C ATOM 150 C SER A 12 -1.504 5.067 -9.066 1.00 0.00 C ATOM 151 O SER A 12 -0.917 4.301 -9.806 1.00 0.00 O ATOM 152 CB SER A 12 -3.518 6.467 -9.674 1.00 0.00 C ATOM 153 OG SER A 12 -2.902 7.559 -8.999 1.00 0.00 O ATOM 0 H SER A 12 -3.978 6.023 -7.355 1.00 0.00 H new ATOM 0 HA SER A 12 -3.396 4.288 -9.634 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.274 6.499 -10.736 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.602 6.542 -9.594 1.00 0.00 H new ATOM 0 HG SER A 12 -3.210 8.402 -9.392 1.00 0.00 H new ATOM 159 N ASN A 13 -0.859 5.850 -8.236 1.00 0.00 N ATOM 160 CA ASN A 13 0.633 5.824 -8.172 1.00 0.00 C ATOM 161 C ASN A 13 1.077 5.274 -6.809 1.00 0.00 C ATOM 162 O ASN A 13 1.624 5.984 -5.985 1.00 0.00 O ATOM 163 CB ASN A 13 1.061 7.287 -8.345 1.00 0.00 C ATOM 164 CG ASN A 13 2.374 7.350 -9.128 1.00 0.00 C ATOM 165 OD1 ASN A 13 3.436 7.457 -8.547 1.00 0.00 O ATOM 166 ND2 ASN A 13 2.349 7.288 -10.433 1.00 0.00 N ATOM 0 H ASN A 13 -1.305 6.509 -7.598 1.00 0.00 H new ATOM 0 HA ASN A 13 1.081 5.186 -8.934 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.285 7.843 -8.871 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.185 7.758 -7.370 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.220 7.329 -10.962 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.459 7.198 -10.922 1.00 0.00 H new ATOM 173 N ASP A 14 0.827 4.010 -6.563 1.00 0.00 N ATOM 174 CA ASP A 14 1.214 3.405 -5.249 1.00 0.00 C ATOM 175 C ASP A 14 2.701 3.030 -5.226 1.00 0.00 C ATOM 176 O ASP A 14 3.288 2.696 -6.240 1.00 0.00 O ATOM 177 CB ASP A 14 0.329 2.157 -5.092 1.00 0.00 C ATOM 178 CG ASP A 14 0.685 1.111 -6.154 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.148 1.199 -7.246 1.00 0.00 O ATOM 180 OD2 ASP A 14 1.482 0.237 -5.855 1.00 0.00 O ATOM 0 H ASP A 14 0.372 3.371 -7.215 1.00 0.00 H new ATOM 0 HA ASP A 14 1.068 4.108 -4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.461 1.733 -4.097 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.721 2.434 -5.184 1.00 0.00 H new ATOM 185 N GLN A 15 3.306 3.083 -4.065 1.00 0.00 N ATOM 186 CA GLN A 15 4.755 2.733 -3.938 1.00 0.00 C ATOM 187 C GLN A 15 5.003 1.999 -2.611 1.00 0.00 C ATOM 188 O GLN A 15 5.972 2.254 -1.919 1.00 0.00 O ATOM 189 CB GLN A 15 5.501 4.076 -3.975 1.00 0.00 C ATOM 190 CG GLN A 15 4.909 5.039 -2.937 1.00 0.00 C ATOM 191 CD GLN A 15 5.791 6.286 -2.832 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.562 7.264 -3.516 1.00 0.00 O ATOM 193 NE2 GLN A 15 6.796 6.293 -1.997 1.00 0.00 N ATOM 0 H GLN A 15 2.854 3.356 -3.192 1.00 0.00 H new ATOM 0 HA GLN A 15 5.094 2.069 -4.733 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.560 3.918 -3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.429 4.513 -4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.896 5.321 -3.224 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.840 4.547 -1.967 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.988 5.472 -1.423 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.389 7.120 -1.919 1.00 0.00 H new ATOM 202 N CYS A 16 4.130 1.086 -2.255 1.00 0.00 N ATOM 203 CA CYS A 16 4.305 0.329 -0.975 1.00 0.00 C ATOM 204 C CYS A 16 5.544 -0.575 -1.053 1.00 0.00 C ATOM 205 O CYS A 16 6.094 -0.798 -2.116 1.00 0.00 O ATOM 206 CB CYS A 16 3.034 -0.513 -0.828 1.00 0.00 C ATOM 207 SG CYS A 16 2.598 -0.651 0.924 1.00 0.00 S ATOM 0 H CYS A 16 3.303 0.833 -2.796 1.00 0.00 H new ATOM 0 HA CYS A 16 4.452 0.994 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.215 -0.054 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.191 -1.504 -1.254 1.00 0.00 H new ATOM 212 N CYS A 17 5.985 -1.094 0.066 1.00 0.00 N ATOM 213 CA CYS A 17 7.189 -1.982 0.061 1.00 0.00 C ATOM 214 C CYS A 17 6.831 -3.362 -0.504 1.00 0.00 C ATOM 215 O CYS A 17 5.775 -3.901 -0.227 1.00 0.00 O ATOM 216 CB CYS A 17 7.616 -2.096 1.527 1.00 0.00 C ATOM 217 SG CYS A 17 8.247 -0.499 2.102 1.00 0.00 S ATOM 0 H CYS A 17 5.564 -0.941 0.982 1.00 0.00 H new ATOM 0 HA CYS A 17 7.988 -1.581 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.769 -2.406 2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.384 -2.862 1.634 1.00 0.00 H new ATOM 222 N LYS A 18 7.705 -3.935 -1.296 1.00 0.00 N ATOM 223 CA LYS A 18 7.423 -5.282 -1.885 1.00 0.00 C ATOM 224 C LYS A 18 7.915 -6.409 -0.959 1.00 0.00 C ATOM 225 O LYS A 18 7.797 -7.575 -1.287 1.00 0.00 O ATOM 226 CB LYS A 18 8.189 -5.302 -3.210 1.00 0.00 C ATOM 227 CG LYS A 18 7.500 -6.260 -4.186 1.00 0.00 C ATOM 228 CD LYS A 18 6.422 -5.507 -4.970 1.00 0.00 C ATOM 229 CE LYS A 18 6.559 -5.821 -6.464 1.00 0.00 C ATOM 230 NZ LYS A 18 6.153 -4.570 -7.166 1.00 0.00 N ATOM 0 H LYS A 18 8.602 -3.528 -1.560 1.00 0.00 H new ATOM 0 HA LYS A 18 6.354 -5.446 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.227 -4.299 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.219 -5.616 -3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.233 -6.685 -4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.053 -7.092 -3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.432 -5.796 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.519 -4.434 -4.803 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.582 -6.099 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.922 -6.658 -6.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.222 -4.711 -8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.172 -4.333 -6.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.781 -3.792 -6.880 1.00 0.00 H new ATOM 244 N SER A 19 8.459 -6.080 0.192 1.00 0.00 N ATOM 245 CA SER A 19 8.946 -7.145 1.125 1.00 0.00 C ATOM 246 C SER A 19 7.770 -7.998 1.618 1.00 0.00 C ATOM 247 O SER A 19 7.851 -9.211 1.659 1.00 0.00 O ATOM 248 CB SER A 19 9.588 -6.394 2.294 1.00 0.00 C ATOM 249 OG SER A 19 10.809 -5.807 1.862 1.00 0.00 O ATOM 0 H SER A 19 8.585 -5.123 0.523 1.00 0.00 H new ATOM 0 HA SER A 19 9.650 -7.822 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.911 -5.623 2.662 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.773 -7.078 3.123 1.00 0.00 H new ATOM 0 HG SER A 19 11.222 -5.324 2.608 1.00 0.00 H new ATOM 255 N SER A 20 6.679 -7.371 1.988 1.00 0.00 N ATOM 256 CA SER A 20 5.494 -8.141 2.476 1.00 0.00 C ATOM 257 C SER A 20 4.347 -8.095 1.452 1.00 0.00 C ATOM 258 O SER A 20 3.210 -8.373 1.784 1.00 0.00 O ATOM 259 CB SER A 20 5.080 -7.445 3.774 1.00 0.00 C ATOM 260 OG SER A 20 4.961 -8.412 4.809 1.00 0.00 O ATOM 0 H SER A 20 6.559 -6.358 1.973 1.00 0.00 H new ATOM 0 HA SER A 20 5.730 -9.194 2.627 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.819 -6.692 4.048 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.132 -6.926 3.635 1.00 0.00 H new ATOM 0 HG SER A 20 4.698 -7.969 5.642 1.00 0.00 H new ATOM 266 N ASN A 21 4.635 -7.752 0.211 1.00 0.00 N ATOM 267 CA ASN A 21 3.563 -7.691 -0.836 1.00 0.00 C ATOM 268 C ASN A 21 2.387 -6.825 -0.353 1.00 0.00 C ATOM 269 O ASN A 21 1.248 -7.256 -0.342 1.00 0.00 O ATOM 270 CB ASN A 21 3.127 -9.148 -1.044 1.00 0.00 C ATOM 271 CG ASN A 21 2.721 -9.365 -2.504 1.00 0.00 C ATOM 272 OD1 ASN A 21 1.703 -8.867 -2.945 1.00 0.00 O ATOM 273 ND2 ASN A 21 3.478 -10.096 -3.279 1.00 0.00 N ATOM 0 H ASN A 21 5.570 -7.512 -0.119 1.00 0.00 H new ATOM 0 HA ASN A 21 3.916 -7.239 -1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.942 -9.822 -0.780 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.291 -9.385 -0.386 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.215 -10.248 -4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.332 -10.514 -2.910 1.00 0.00 H new ATOM 280 N LEU A 22 2.659 -5.608 0.051 1.00 0.00 N ATOM 281 CA LEU A 22 1.566 -4.710 0.542 1.00 0.00 C ATOM 282 C LEU A 22 0.973 -3.902 -0.619 1.00 0.00 C ATOM 283 O LEU A 22 1.684 -3.446 -1.496 1.00 0.00 O ATOM 284 CB LEU A 22 2.238 -3.779 1.554 1.00 0.00 C ATOM 285 CG LEU A 22 2.471 -4.527 2.869 1.00 0.00 C ATOM 286 CD1 LEU A 22 3.756 -4.019 3.526 1.00 0.00 C ATOM 287 CD2 LEU A 22 1.289 -4.285 3.810 1.00 0.00 C ATOM 0 H LEU A 22 3.592 -5.197 0.062 1.00 0.00 H new ATOM 0 HA LEU A 22 0.745 -5.272 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.187 -3.419 1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.612 -2.904 1.728 1.00 0.00 H new ATOM 0 HG LEU A 22 2.564 -5.594 2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.921 -4.552 4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.599 -4.191 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.664 -2.952 3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.455 -4.818 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.196 -3.218 4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.373 -4.647 3.344 1.00 0.00 H new ATOM 299 N VAL A 23 -0.325 -3.720 -0.625 1.00 0.00 N ATOM 300 CA VAL A 23 -0.978 -2.938 -1.724 1.00 0.00 C ATOM 301 C VAL A 23 -1.673 -1.693 -1.156 1.00 0.00 C ATOM 302 O VAL A 23 -2.123 -1.683 -0.025 1.00 0.00 O ATOM 303 CB VAL A 23 -2.007 -3.886 -2.362 1.00 0.00 C ATOM 304 CG1 VAL A 23 -1.287 -5.073 -3.007 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.984 -4.402 -1.298 1.00 0.00 C ATOM 0 H VAL A 23 -0.963 -4.080 0.085 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.249 -2.590 -2.456 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.563 -3.338 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.020 -5.742 -3.458 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.605 -4.711 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.722 -5.613 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.707 -5.072 -1.763 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.432 -4.941 -0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.508 -3.560 -0.846 1.00 0.00 H new ATOM 315 N CYS A 24 -1.764 -0.642 -1.935 1.00 0.00 N ATOM 316 CA CYS A 24 -2.430 0.605 -1.444 1.00 0.00 C ATOM 317 C CYS A 24 -3.927 0.577 -1.770 1.00 0.00 C ATOM 318 O CYS A 24 -4.329 0.201 -2.856 1.00 0.00 O ATOM 319 CB CYS A 24 -1.743 1.752 -2.187 1.00 0.00 C ATOM 320 SG CYS A 24 -0.843 2.782 -1.002 1.00 0.00 S ATOM 0 H CYS A 24 -1.406 -0.594 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.343 0.712 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.057 1.356 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.483 2.351 -2.718 1.00 0.00 H new ATOM 325 N SER A 25 -4.752 0.978 -0.835 1.00 0.00 N ATOM 326 CA SER A 25 -6.227 0.984 -1.077 1.00 0.00 C ATOM 327 C SER A 25 -6.695 2.394 -1.453 1.00 0.00 C ATOM 328 O SER A 25 -6.183 3.379 -0.956 1.00 0.00 O ATOM 329 CB SER A 25 -6.849 0.552 0.251 1.00 0.00 C ATOM 330 OG SER A 25 -8.239 0.315 0.065 1.00 0.00 O ATOM 0 H SER A 25 -4.466 1.303 0.089 1.00 0.00 H new ATOM 0 HA SER A 25 -6.513 0.324 -1.896 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.361 -0.351 0.618 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.698 1.325 1.005 1.00 0.00 H new ATOM 0 HG SER A 25 -8.670 0.193 0.937 1.00 0.00 H new ATOM 336 N ARG A 26 -7.670 2.497 -2.321 1.00 0.00 N ATOM 337 CA ARG A 26 -8.181 3.846 -2.725 1.00 0.00 C ATOM 338 C ARG A 26 -9.222 4.360 -1.715 1.00 0.00 C ATOM 339 O ARG A 26 -9.521 5.538 -1.677 1.00 0.00 O ATOM 340 CB ARG A 26 -8.817 3.644 -4.108 1.00 0.00 C ATOM 341 CG ARG A 26 -10.107 2.822 -3.984 1.00 0.00 C ATOM 342 CD ARG A 26 -10.228 1.876 -5.181 1.00 0.00 C ATOM 343 NE ARG A 26 -11.549 1.208 -5.012 1.00 0.00 N ATOM 344 CZ ARG A 26 -11.606 -0.054 -4.675 1.00 0.00 C ATOM 345 NH1 ARG A 26 -11.364 -0.411 -3.441 1.00 0.00 N ATOM 346 NH2 ARG A 26 -11.905 -0.957 -5.573 1.00 0.00 N ATOM 0 H ARG A 26 -8.135 1.707 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.384 4.589 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.036 4.611 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.115 3.135 -4.768 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.099 2.251 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.971 3.486 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.180 2.423 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.416 1.149 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.409 1.736 -5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.131 0.295 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.408 -1.395 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.093 -0.676 -6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.950 -1.942 -5.311 1.00 0.00 H new ATOM 360 N ALA A 27 -9.775 3.489 -0.901 1.00 0.00 N ATOM 361 CA ALA A 27 -10.796 3.932 0.100 1.00 0.00 C ATOM 362 C ALA A 27 -10.137 4.761 1.208 1.00 0.00 C ATOM 363 O ALA A 27 -10.600 5.834 1.548 1.00 0.00 O ATOM 364 CB ALA A 27 -11.382 2.640 0.673 1.00 0.00 C ATOM 0 H ALA A 27 -9.562 2.492 -0.888 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.563 4.562 -0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.141 2.883 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -11.834 2.058 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.589 2.057 1.141 1.00 0.00 H new ATOM 370 N HIS A 28 -9.065 4.270 1.773 1.00 0.00 N ATOM 371 CA HIS A 28 -8.370 5.024 2.863 1.00 0.00 C ATOM 372 C HIS A 28 -6.955 5.447 2.432 1.00 0.00 C ATOM 373 O HIS A 28 -6.190 5.948 3.237 1.00 0.00 O ATOM 374 CB HIS A 28 -8.295 4.041 4.037 1.00 0.00 C ATOM 375 CG HIS A 28 -8.651 4.751 5.315 1.00 0.00 C ATOM 376 ND1 HIS A 28 -7.708 5.033 6.290 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.842 5.240 5.793 1.00 0.00 C ATOM 378 CE1 HIS A 28 -8.340 5.665 7.296 1.00 0.00 C ATOM 379 NE2 HIS A 28 -9.643 5.817 7.044 1.00 0.00 N ATOM 0 H HIS A 28 -8.638 3.377 1.527 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.901 5.941 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.977 3.207 3.870 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.291 3.622 4.110 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.789 5.185 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.853 6.008 8.197 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.342 6.261 7.640 1.00 0.00 H new ATOM 387 N ARG A 29 -6.599 5.248 1.177 1.00 0.00 N ATOM 388 CA ARG A 29 -5.230 5.631 0.696 1.00 0.00 C ATOM 389 C ARG A 29 -4.158 5.080 1.650 1.00 0.00 C ATOM 390 O ARG A 29 -3.200 5.753 1.979 1.00 0.00 O ATOM 391 CB ARG A 29 -5.218 7.166 0.680 1.00 0.00 C ATOM 392 CG ARG A 29 -5.862 7.671 -0.615 1.00 0.00 C ATOM 393 CD ARG A 29 -5.084 8.881 -1.142 1.00 0.00 C ATOM 394 NE ARG A 29 -5.756 9.248 -2.423 1.00 0.00 N ATOM 395 CZ ARG A 29 -5.485 10.388 -3.003 1.00 0.00 C ATOM 396 NH1 ARG A 29 -5.984 11.499 -2.526 1.00 0.00 N ATOM 397 NH2 ARG A 29 -4.717 10.416 -4.061 1.00 0.00 N ATOM 0 H ARG A 29 -7.202 4.835 0.466 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.011 5.222 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.760 7.553 1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.194 7.533 0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.869 6.878 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.901 7.946 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.112 9.707 -0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.035 8.635 -1.304 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.428 8.608 -2.847 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.584 11.476 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.773 12.388 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.330 9.549 -4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.505 11.305 -4.514 1.00 0.00 H new ATOM 411 N TRP A 30 -4.324 3.857 2.098 1.00 0.00 N ATOM 412 CA TRP A 30 -3.331 3.253 3.038 1.00 0.00 C ATOM 413 C TRP A 30 -2.813 1.911 2.501 1.00 0.00 C ATOM 414 O TRP A 30 -3.412 1.303 1.634 1.00 0.00 O ATOM 415 CB TRP A 30 -4.088 3.076 4.368 1.00 0.00 C ATOM 416 CG TRP A 30 -4.899 1.810 4.366 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.873 1.507 3.478 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.824 0.683 5.286 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.395 0.265 3.790 1.00 0.00 N ATOM 420 CE2 TRP A 30 -5.781 -0.283 4.898 1.00 0.00 C ATOM 421 CE3 TRP A 30 -4.023 0.408 6.407 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -5.940 -1.479 5.599 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -4.178 -0.795 7.115 1.00 0.00 C ATOM 424 CH2 TRP A 30 -5.135 -1.737 6.711 1.00 0.00 C ATOM 0 H TRP A 30 -5.107 3.252 1.851 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.450 3.883 3.162 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.377 3.055 5.194 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.744 3.931 4.533 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.192 2.134 2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.142 -0.190 3.266 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.283 1.127 6.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -6.680 -2.200 5.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.557 -0.996 7.975 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.249 -2.661 7.259 1.00 0.00 H new ATOM 435 N CYS A 31 -1.702 1.451 3.019 1.00 0.00 N ATOM 436 CA CYS A 31 -1.128 0.151 2.554 1.00 0.00 C ATOM 437 C CYS A 31 -1.690 -1.004 3.390 1.00 0.00 C ATOM 438 O CYS A 31 -1.824 -0.901 4.596 1.00 0.00 O ATOM 439 CB CYS A 31 0.384 0.280 2.762 1.00 0.00 C ATOM 440 SG CYS A 31 1.172 0.753 1.203 1.00 0.00 S ATOM 0 H CYS A 31 -1.165 1.922 3.747 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.376 -0.059 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.594 1.026 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.795 -0.665 3.117 1.00 0.00 H new ATOM 445 N LYS A 32 -2.022 -2.101 2.756 1.00 0.00 N ATOM 446 CA LYS A 32 -2.582 -3.269 3.504 1.00 0.00 C ATOM 447 C LYS A 32 -2.163 -4.587 2.841 1.00 0.00 C ATOM 448 O LYS A 32 -1.881 -4.635 1.658 1.00 0.00 O ATOM 449 CB LYS A 32 -4.105 -3.090 3.441 1.00 0.00 C ATOM 450 CG LYS A 32 -4.592 -3.191 1.989 1.00 0.00 C ATOM 451 CD LYS A 32 -6.117 -3.068 1.952 1.00 0.00 C ATOM 452 CE LYS A 32 -6.598 -3.054 0.497 1.00 0.00 C ATOM 453 NZ LYS A 32 -8.055 -2.746 0.571 1.00 0.00 N ATOM 0 H LYS A 32 -1.929 -2.238 1.750 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.218 -3.309 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.593 -3.851 4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.382 -2.122 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.138 -2.404 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.283 -4.142 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.572 -3.901 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.430 -2.155 2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.066 -2.303 -0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.423 -4.016 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.568 -3.325 -0.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.407 -2.959 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.208 -1.739 0.362 1.00 0.00 H new ATOM 467 N TYR A 33 -2.126 -5.657 3.596 1.00 0.00 N ATOM 468 CA TYR A 33 -1.734 -6.976 3.014 1.00 0.00 C ATOM 469 C TYR A 33 -2.956 -7.899 2.939 1.00 0.00 C ATOM 470 O TYR A 33 -3.431 -8.399 3.943 1.00 0.00 O ATOM 471 CB TYR A 33 -0.679 -7.540 3.973 1.00 0.00 C ATOM 472 CG TYR A 33 -0.225 -8.903 3.494 1.00 0.00 C ATOM 473 CD1 TYR A 33 0.262 -9.064 2.191 1.00 0.00 C ATOM 474 CD2 TYR A 33 -0.294 -10.004 4.355 1.00 0.00 C ATOM 475 CE1 TYR A 33 0.682 -10.324 1.751 1.00 0.00 C ATOM 476 CE2 TYR A 33 0.126 -11.265 3.915 1.00 0.00 C ATOM 477 CZ TYR A 33 0.614 -11.425 2.613 1.00 0.00 C ATOM 478 OH TYR A 33 1.027 -12.668 2.179 1.00 0.00 O ATOM 0 H TYR A 33 -2.351 -5.673 4.591 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.344 -6.885 2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.173 -6.862 4.030 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.093 -7.617 4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.313 -8.215 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.671 -9.881 5.359 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.059 -10.447 0.746 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.073 -12.114 4.580 1.00 0.00 H new ATOM 0 HH TYR A 33 0.914 -13.321 2.901 1.00 0.00 H new