USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= -1.4 K(o=-3,f=-1.4) USER MOD Set 1.2: A 15 GLN : amide:sc= -1.58 K(o=-3,f=-1.8) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0896 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.373 X(o=0.37,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -7.12! C(o=-7.1!,f=-20!) USER MOD Single : B 4 GLN : amide:sc= -0.515 K(o=-0.52,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -14.5! C(o=-14!,f=-16!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.202 3.128 1.729 1.00 0.00 N ATOM 40 CA GLN A 5 -2.339 2.679 2.860 1.00 0.00 C ATOM 41 C GLN A 5 -0.942 2.315 2.350 1.00 0.00 C ATOM 42 O GLN A 5 -0.020 2.163 3.123 1.00 0.00 O ATOM 43 CB GLN A 5 -2.966 1.459 3.544 1.00 0.00 C ATOM 44 CG GLN A 5 -2.346 1.271 4.931 1.00 0.00 C ATOM 45 CD GLN A 5 -3.383 0.655 5.872 1.00 0.00 C ATOM 46 OE1 GLN A 5 -4.530 1.055 5.877 1.00 0.00 O ATOM 47 NE2 GLN A 5 -3.028 -0.313 6.672 1.00 0.00 N ATOM 0 HA GLN A 5 -2.255 3.495 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.044 1.593 3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.804 0.567 2.939 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.470 0.626 4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.007 2.230 5.323 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.065 -0.650 6.669 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.713 -0.733 7.300 1.00 0.00 H new ATOM 56 N CYS A 6 -0.770 2.176 1.061 1.00 0.00 N ATOM 57 CA CYS A 6 0.579 1.824 0.531 1.00 0.00 C ATOM 58 C CYS A 6 0.881 2.655 -0.716 1.00 0.00 C ATOM 59 O CYS A 6 1.381 2.155 -1.709 1.00 0.00 O ATOM 60 CB CYS A 6 0.625 0.333 0.185 1.00 0.00 C ATOM 61 SG CYS A 6 0.649 -0.644 1.712 1.00 0.00 S ATOM 0 H CYS A 6 -1.500 2.290 0.358 1.00 0.00 H new ATOM 0 HA CYS A 6 1.329 2.039 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.241 0.062 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.510 0.115 -0.412 1.00 0.00 H new ATOM 66 N CYS A 7 0.588 3.924 -0.667 1.00 0.00 N ATOM 67 CA CYS A 7 0.856 4.801 -1.839 1.00 0.00 C ATOM 68 C CYS A 7 1.602 6.054 -1.373 1.00 0.00 C ATOM 69 O CYS A 7 2.468 6.562 -2.058 1.00 0.00 O ATOM 70 CB CYS A 7 -0.471 5.198 -2.486 1.00 0.00 C ATOM 71 SG CYS A 7 -0.150 6.204 -3.955 1.00 0.00 S ATOM 0 H CYS A 7 0.173 4.393 0.138 1.00 0.00 H new ATOM 0 HA CYS A 7 1.467 4.268 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.036 4.306 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.081 5.757 -1.776 1.00 0.00 H new ATOM 76 N THR A 8 1.279 6.555 -0.211 1.00 0.00 N ATOM 77 CA THR A 8 1.981 7.772 0.294 1.00 0.00 C ATOM 78 C THR A 8 3.372 7.376 0.795 1.00 0.00 C ATOM 79 O THR A 8 4.359 7.535 0.103 1.00 0.00 O ATOM 80 CB THR A 8 1.176 8.390 1.440 1.00 0.00 C ATOM 81 OG1 THR A 8 0.010 7.611 1.671 1.00 0.00 O ATOM 82 CG2 THR A 8 0.772 9.819 1.071 1.00 0.00 C ATOM 0 H THR A 8 0.563 6.177 0.409 1.00 0.00 H new ATOM 0 HA THR A 8 2.076 8.502 -0.510 1.00 0.00 H new ATOM 0 HB THR A 8 1.786 8.410 2.343 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.506 8.004 2.406 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.199 10.258 1.888 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.667 10.416 0.894 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.162 9.803 0.168 1.00 0.00 H new ATOM 90 N SER A 9 3.460 6.848 1.985 1.00 0.00 N ATOM 91 CA SER A 9 4.788 6.431 2.517 1.00 0.00 C ATOM 92 C SER A 9 5.237 5.167 1.776 1.00 0.00 C ATOM 93 O SER A 9 5.156 5.098 0.568 1.00 0.00 O ATOM 94 CB SER A 9 4.668 6.152 4.017 1.00 0.00 C ATOM 95 OG SER A 9 5.969 6.035 4.577 1.00 0.00 O ATOM 0 H SER A 9 2.671 6.688 2.611 1.00 0.00 H new ATOM 0 HA SER A 9 5.523 7.221 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.120 6.957 4.506 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.103 5.235 4.184 1.00 0.00 H new ATOM 0 HG SER A 9 5.897 5.858 5.538 1.00 0.00 H new ATOM 101 N ILE A 10 5.699 4.162 2.477 1.00 0.00 N ATOM 102 CA ILE A 10 6.131 2.913 1.785 1.00 0.00 C ATOM 103 C ILE A 10 5.959 1.722 2.733 1.00 0.00 C ATOM 104 O ILE A 10 6.839 1.396 3.506 1.00 0.00 O ATOM 105 CB ILE A 10 7.599 3.025 1.359 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.788 4.281 0.498 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.982 1.786 0.544 1.00 0.00 C ATOM 108 CD1 ILE A 10 9.084 4.172 -0.313 1.00 0.00 C ATOM 0 H ILE A 10 5.795 4.153 3.492 1.00 0.00 H new ATOM 0 HA ILE A 10 5.517 2.766 0.896 1.00 0.00 H new ATOM 0 HB ILE A 10 8.233 3.094 2.243 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.938 4.402 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.821 5.166 1.134 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.026 1.860 0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.845 0.893 1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.348 1.722 -0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.209 5.068 -0.921 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.931 4.073 0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.035 3.297 -0.962 1.00 0.00 H new ATOM 120 N CYS A 11 4.825 1.074 2.679 1.00 0.00 N ATOM 121 CA CYS A 11 4.580 -0.097 3.571 1.00 0.00 C ATOM 122 C CYS A 11 5.767 -1.054 3.507 1.00 0.00 C ATOM 123 O CYS A 11 6.736 -0.816 2.814 1.00 0.00 O ATOM 124 CB CYS A 11 3.329 -0.842 3.102 1.00 0.00 C ATOM 125 SG CYS A 11 1.963 0.320 2.910 1.00 0.00 S ATOM 0 H CYS A 11 4.055 1.307 2.052 1.00 0.00 H new ATOM 0 HA CYS A 11 4.446 0.259 4.593 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.527 -1.344 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.063 -1.615 3.823 1.00 0.00 H new ATOM 130 N SER A 12 5.687 -2.154 4.204 1.00 0.00 N ATOM 131 CA SER A 12 6.795 -3.137 4.160 1.00 0.00 C ATOM 132 C SER A 12 6.210 -4.503 3.884 1.00 0.00 C ATOM 133 O SER A 12 5.020 -4.660 3.683 1.00 0.00 O ATOM 134 CB SER A 12 7.522 -3.208 5.497 1.00 0.00 C ATOM 135 OG SER A 12 8.924 -3.288 5.269 1.00 0.00 O ATOM 0 H SER A 12 4.901 -2.411 4.801 1.00 0.00 H new ATOM 0 HA SER A 12 7.498 -2.830 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.290 -2.328 6.097 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.184 -4.077 6.062 1.00 0.00 H new ATOM 0 HG SER A 12 9.393 -3.332 6.128 1.00 0.00 H new ATOM 141 N LEU A 13 7.036 -5.494 3.916 1.00 0.00 N ATOM 142 CA LEU A 13 6.542 -6.872 3.681 1.00 0.00 C ATOM 143 C LEU A 13 5.604 -7.258 4.821 1.00 0.00 C ATOM 144 O LEU A 13 4.901 -8.247 4.758 1.00 0.00 O ATOM 145 CB LEU A 13 7.723 -7.844 3.616 1.00 0.00 C ATOM 146 CG LEU A 13 8.942 -7.130 3.024 1.00 0.00 C ATOM 147 CD1 LEU A 13 9.954 -6.843 4.134 1.00 0.00 C ATOM 148 CD2 LEU A 13 9.592 -8.019 1.961 1.00 0.00 C ATOM 0 H LEU A 13 8.037 -5.414 4.095 1.00 0.00 H new ATOM 0 HA LEU A 13 6.004 -6.918 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.956 -8.217 4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.463 -8.708 3.005 1.00 0.00 H new ATOM 0 HG LEU A 13 8.625 -6.192 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.822 -6.335 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.494 -6.208 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.269 -7.781 4.590 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.459 -7.509 1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.908 -8.958 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.872 -8.224 1.168 1.00 0.00 H new ATOM 160 N TYR A 14 5.581 -6.470 5.859 1.00 0.00 N ATOM 161 CA TYR A 14 4.683 -6.765 7.003 1.00 0.00 C ATOM 162 C TYR A 14 3.269 -6.344 6.643 1.00 0.00 C ATOM 163 O TYR A 14 2.331 -7.115 6.704 1.00 0.00 O ATOM 164 CB TYR A 14 5.135 -5.943 8.193 1.00 0.00 C ATOM 165 CG TYR A 14 6.137 -6.726 9.003 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.415 -6.971 8.485 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.791 -7.207 10.272 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.348 -7.697 9.236 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.724 -7.933 11.024 1.00 0.00 C ATOM 170 CZ TYR A 14 8.002 -8.178 10.506 1.00 0.00 C ATOM 171 OH TYR A 14 8.921 -8.893 11.248 1.00 0.00 O ATOM 0 H TYR A 14 6.150 -5.630 5.962 1.00 0.00 H new ATOM 0 HA TYR A 14 4.712 -7.829 7.236 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.580 -5.008 7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.277 -5.681 8.813 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.681 -6.600 7.506 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.805 -7.018 10.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.333 -7.886 8.837 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.458 -8.304 12.003 1.00 0.00 H new ATOM 0 HH TYR A 14 8.520 -9.151 12.104 1.00 0.00 H new ATOM 181 N GLN A 15 3.124 -5.113 6.267 1.00 0.00 N ATOM 182 CA GLN A 15 1.782 -4.597 5.893 1.00 0.00 C ATOM 183 C GLN A 15 1.268 -5.405 4.711 1.00 0.00 C ATOM 184 O GLN A 15 0.096 -5.704 4.606 1.00 0.00 O ATOM 185 CB GLN A 15 1.894 -3.125 5.508 1.00 0.00 C ATOM 186 CG GLN A 15 1.977 -2.273 6.775 1.00 0.00 C ATOM 187 CD GLN A 15 1.245 -0.947 6.551 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.747 -0.071 5.875 1.00 0.00 O ATOM 189 NE2 GLN A 15 0.072 -0.761 7.093 1.00 0.00 N ATOM 0 H GLN A 15 3.882 -4.434 6.201 1.00 0.00 H new ATOM 0 HA GLN A 15 1.093 -4.690 6.732 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.778 -2.966 4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.031 -2.827 4.912 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.533 -2.808 7.615 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.020 -2.086 7.032 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.350 -1.496 7.661 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.423 0.119 6.949 1.00 0.00 H new ATOM 198 N LEU A 16 2.149 -5.777 3.832 1.00 0.00 N ATOM 199 CA LEU A 16 1.733 -6.590 2.663 1.00 0.00 C ATOM 200 C LEU A 16 1.333 -7.974 3.169 1.00 0.00 C ATOM 201 O LEU A 16 0.479 -8.632 2.606 1.00 0.00 O ATOM 202 CB LEU A 16 2.900 -6.719 1.681 1.00 0.00 C ATOM 203 CG LEU A 16 3.318 -5.331 1.195 1.00 0.00 C ATOM 204 CD1 LEU A 16 4.550 -5.453 0.298 1.00 0.00 C ATOM 205 CD2 LEU A 16 2.171 -4.703 0.399 1.00 0.00 C ATOM 0 H LEU A 16 3.143 -5.552 3.873 1.00 0.00 H new ATOM 0 HA LEU A 16 0.896 -6.116 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.742 -7.215 2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.608 -7.339 0.834 1.00 0.00 H new ATOM 0 HG LEU A 16 3.554 -4.702 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.847 -4.463 -0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.368 -5.901 0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.314 -6.082 -0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.468 -3.713 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.936 -5.333 -0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.291 -4.615 1.036 1.00 0.00 H new ATOM 217 N GLU A 17 1.937 -8.414 4.242 1.00 0.00 N ATOM 218 CA GLU A 17 1.582 -9.751 4.791 1.00 0.00 C ATOM 219 C GLU A 17 0.281 -9.632 5.584 1.00 0.00 C ATOM 220 O GLU A 17 -0.358 -10.616 5.903 1.00 0.00 O ATOM 221 CB GLU A 17 2.704 -10.246 5.706 1.00 0.00 C ATOM 222 CG GLU A 17 3.834 -10.826 4.854 1.00 0.00 C ATOM 223 CD GLU A 17 3.416 -12.195 4.316 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.536 -13.161 5.051 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.983 -12.255 3.178 1.00 0.00 O ATOM 0 H GLU A 17 2.656 -7.907 4.758 1.00 0.00 H new ATOM 0 HA GLU A 17 1.451 -10.462 3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.079 -9.425 6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.323 -11.004 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.063 -10.153 4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.742 -10.919 5.450 1.00 0.00 H new ATOM 232 N ASN A 18 -0.120 -8.431 5.893 1.00 0.00 N ATOM 233 CA ASN A 18 -1.383 -8.240 6.653 1.00 0.00 C ATOM 234 C ASN A 18 -2.572 -8.405 5.705 1.00 0.00 C ATOM 235 O ASN A 18 -3.713 -8.412 6.119 1.00 0.00 O ATOM 236 CB ASN A 18 -1.405 -6.834 7.257 1.00 0.00 C ATOM 237 CG ASN A 18 -2.003 -6.886 8.663 1.00 0.00 C ATOM 238 OD1 ASN A 18 -1.350 -6.538 9.626 1.00 0.00 O ATOM 239 ND2 ASN A 18 -3.227 -7.309 8.824 1.00 0.00 N ATOM 0 H ASN A 18 0.375 -7.572 5.651 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.446 -8.980 7.451 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.394 -6.429 7.296 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.992 -6.166 6.626 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.635 -7.347 9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.776 -7.601 8.016 1.00 0.00 H new ATOM 246 N TYR A 19 -2.314 -8.536 4.432 1.00 0.00 N ATOM 247 CA TYR A 19 -3.431 -8.695 3.459 1.00 0.00 C ATOM 248 C TYR A 19 -3.628 -10.175 3.151 1.00 0.00 C ATOM 249 O TYR A 19 -4.663 -10.592 2.668 1.00 0.00 O ATOM 250 CB TYR A 19 -3.083 -7.957 2.169 1.00 0.00 C ATOM 251 CG TYR A 19 -3.263 -6.474 2.372 1.00 0.00 C ATOM 252 CD1 TYR A 19 -2.196 -5.697 2.842 1.00 0.00 C ATOM 253 CD2 TYR A 19 -4.497 -5.874 2.094 1.00 0.00 C ATOM 254 CE1 TYR A 19 -2.364 -4.320 3.034 1.00 0.00 C ATOM 255 CE2 TYR A 19 -4.666 -4.497 2.285 1.00 0.00 C ATOM 256 CZ TYR A 19 -3.599 -3.720 2.755 1.00 0.00 C ATOM 257 OH TYR A 19 -3.766 -2.364 2.945 1.00 0.00 O ATOM 0 H TYR A 19 -1.379 -8.540 4.025 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.347 -8.284 3.884 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.054 -8.173 1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.721 -8.303 1.356 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.244 -6.160 3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.319 -6.473 1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.542 -3.721 3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.618 -4.034 2.070 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.681 -2.110 2.703 1.00 0.00 H new ATOM 267 N CYS A 20 -2.637 -10.972 3.423 1.00 0.00 N ATOM 268 CA CYS A 20 -2.752 -12.428 3.143 1.00 0.00 C ATOM 269 C CYS A 20 -3.604 -13.089 4.224 1.00 0.00 C ATOM 270 O CYS A 20 -4.185 -12.430 5.063 1.00 0.00 O ATOM 271 CB CYS A 20 -1.358 -13.061 3.141 1.00 0.00 C ATOM 272 SG CYS A 20 -0.166 -11.903 2.424 1.00 0.00 S ATOM 0 H CYS A 20 -1.749 -10.678 3.829 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.220 -12.572 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.063 -13.319 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.369 -13.988 2.568 1.00 0.00 H new ATOM 277 N ASN A 21 -3.676 -14.390 4.210 1.00 0.00 N ATOM 278 CA ASN A 21 -4.488 -15.102 5.240 1.00 0.00 C ATOM 279 C ASN A 21 -4.218 -14.484 6.614 1.00 0.00 C ATOM 280 O ASN A 21 -3.073 -14.164 6.884 1.00 0.00 O ATOM 281 CB ASN A 21 -4.106 -16.586 5.266 1.00 0.00 C ATOM 282 CG ASN A 21 -2.643 -16.750 4.851 1.00 0.00 C ATOM 283 OD1 ASN A 21 -2.249 -16.318 3.787 1.00 0.00 O ATOM 284 ND2 ASN A 21 -1.815 -17.363 5.653 1.00 0.00 N ATOM 285 OXT ASN A 21 -5.163 -14.342 7.373 1.00 0.00 O ATOM 0 H ASN A 21 -3.209 -14.992 3.532 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.546 -15.007 4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.258 -16.993 6.266 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.751 -17.149 4.591 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.838 -17.479 5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.146 -17.726 6.547 1.00 0.00 H new ATOM 345 N GLN B 4 10.268 1.291 -3.849 1.00 0.00 N ATOM 346 CA GLN B 4 9.209 1.993 -4.626 1.00 0.00 C ATOM 347 C GLN B 4 7.872 1.802 -3.911 1.00 0.00 C ATOM 348 O GLN B 4 7.828 1.434 -2.754 1.00 0.00 O ATOM 349 CB GLN B 4 9.140 1.395 -6.036 1.00 0.00 C ATOM 350 CG GLN B 4 10.297 1.937 -6.880 1.00 0.00 C ATOM 351 CD GLN B 4 10.417 1.124 -8.172 1.00 0.00 C ATOM 352 OE1 GLN B 4 11.495 0.972 -8.710 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.346 0.590 -8.697 1.00 0.00 N ATOM 0 HA GLN B 4 9.434 3.057 -4.701 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.193 0.308 -5.984 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.187 1.646 -6.502 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.128 2.988 -7.114 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.228 1.882 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.440 0.717 -8.246 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.416 0.047 -9.557 1.00 0.00 H new ATOM 362 N HIS B 5 6.782 2.053 -4.578 1.00 0.00 N ATOM 363 CA HIS B 5 5.462 1.887 -3.916 1.00 0.00 C ATOM 364 C HIS B 5 4.365 1.769 -4.969 1.00 0.00 C ATOM 365 O HIS B 5 4.609 1.894 -6.152 1.00 0.00 O ATOM 366 CB HIS B 5 5.181 3.090 -3.019 1.00 0.00 C ATOM 367 CG HIS B 5 4.524 2.617 -1.754 1.00 0.00 C ATOM 368 ND1 HIS B 5 4.496 1.281 -1.412 1.00 0.00 N ATOM 369 CD2 HIS B 5 3.887 3.305 -0.762 1.00 0.00 C ATOM 370 CE1 HIS B 5 3.856 1.198 -0.241 1.00 0.00 C ATOM 371 NE2 HIS B 5 3.467 2.411 0.198 1.00 0.00 N ATOM 0 H HIS B 5 6.748 2.365 -5.549 1.00 0.00 H new ATOM 0 HA HIS B 5 5.479 0.980 -3.311 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.110 3.612 -2.788 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.536 3.801 -3.535 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.737 4.374 -0.734 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.674 0.274 0.287 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.966 2.623 1.061 1.00 0.00 H new ATOM 379 N LEU B 6 3.157 1.504 -4.548 1.00 0.00 N ATOM 380 CA LEU B 6 2.048 1.351 -5.532 1.00 0.00 C ATOM 381 C LEU B 6 0.785 2.020 -4.979 1.00 0.00 C ATOM 382 O LEU B 6 0.797 2.581 -3.903 1.00 0.00 O ATOM 383 CB LEU B 6 1.791 -0.145 -5.792 1.00 0.00 C ATOM 384 CG LEU B 6 2.985 -0.982 -5.304 1.00 0.00 C ATOM 385 CD1 LEU B 6 2.755 -1.424 -3.858 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.148 -2.214 -6.188 1.00 0.00 C ATOM 0 H LEU B 6 2.892 1.387 -3.570 1.00 0.00 H new ATOM 0 HA LEU B 6 2.321 1.828 -6.473 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.883 -0.460 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.630 -0.314 -6.857 1.00 0.00 H new ATOM 0 HG LEU B 6 3.888 -0.374 -5.357 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.605 -2.016 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.648 -0.546 -3.222 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.848 -2.025 -3.801 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.995 -2.804 -5.838 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.242 -2.818 -6.141 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.324 -1.902 -7.218 1.00 0.00 H new ATOM 398 N CYS B 7 -0.301 1.995 -5.706 1.00 0.00 N ATOM 399 CA CYS B 7 -1.539 2.661 -5.202 1.00 0.00 C ATOM 400 C CYS B 7 -2.790 1.964 -5.750 1.00 0.00 C ATOM 401 O CYS B 7 -3.886 2.480 -5.645 1.00 0.00 O ATOM 402 CB CYS B 7 -1.551 4.126 -5.655 1.00 0.00 C ATOM 403 SG CYS B 7 0.093 4.854 -5.437 1.00 0.00 S ATOM 0 H CYS B 7 -0.385 1.547 -6.618 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.545 2.601 -4.114 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.850 4.189 -6.701 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.286 4.688 -5.079 1.00 0.00 H new ATOM 408 N GLY B 8 -2.650 0.805 -6.333 1.00 0.00 N ATOM 409 CA GLY B 8 -3.855 0.109 -6.876 1.00 0.00 C ATOM 410 C GLY B 8 -3.446 -1.203 -7.545 1.00 0.00 C ATOM 411 O GLY B 8 -2.820 -2.050 -6.939 1.00 0.00 O ATOM 0 H GLY B 8 -1.765 0.313 -6.457 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.564 -0.089 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.362 0.751 -7.596 1.00 0.00 H new ATOM 415 N SER B 9 -3.802 -1.380 -8.791 1.00 0.00 N ATOM 416 CA SER B 9 -3.438 -2.639 -9.500 1.00 0.00 C ATOM 417 C SER B 9 -1.993 -3.004 -9.169 1.00 0.00 C ATOM 418 O SER B 9 -1.687 -4.132 -8.840 1.00 0.00 O ATOM 419 CB SER B 9 -3.581 -2.439 -11.009 1.00 0.00 C ATOM 420 OG SER B 9 -3.581 -3.708 -11.651 1.00 0.00 O ATOM 0 H SER B 9 -4.329 -0.706 -9.347 1.00 0.00 H new ATOM 0 HA SER B 9 -4.102 -3.442 -9.179 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.505 -1.906 -11.231 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.761 -1.827 -11.386 1.00 0.00 H new ATOM 0 HG SER B 9 -3.674 -3.585 -12.619 1.00 0.00 H new ATOM 426 N ASP B 10 -1.100 -2.057 -9.246 1.00 0.00 N ATOM 427 CA ASP B 10 0.324 -2.354 -8.925 1.00 0.00 C ATOM 428 C ASP B 10 0.418 -2.818 -7.473 1.00 0.00 C ATOM 429 O ASP B 10 1.237 -3.645 -7.123 1.00 0.00 O ATOM 430 CB ASP B 10 1.168 -1.091 -9.117 1.00 0.00 C ATOM 431 CG ASP B 10 1.231 -0.735 -10.604 1.00 0.00 C ATOM 432 OD1 ASP B 10 1.051 -1.630 -11.413 1.00 0.00 O ATOM 433 OD2 ASP B 10 1.461 0.424 -10.905 1.00 0.00 O ATOM 0 H ASP B 10 -1.294 -1.093 -9.517 1.00 0.00 H new ATOM 0 HA ASP B 10 0.696 -3.136 -9.587 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.736 -0.264 -8.553 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.174 -1.251 -8.728 1.00 0.00 H new ATOM 438 N LEU B 11 -0.425 -2.294 -6.631 1.00 0.00 N ATOM 439 CA LEU B 11 -0.402 -2.696 -5.195 1.00 0.00 C ATOM 440 C LEU B 11 -0.684 -4.191 -5.086 1.00 0.00 C ATOM 441 O LEU B 11 -0.193 -4.863 -4.201 1.00 0.00 O ATOM 442 CB LEU B 11 -1.474 -1.915 -4.426 1.00 0.00 C ATOM 443 CG LEU B 11 -0.824 -1.106 -3.301 1.00 0.00 C ATOM 444 CD1 LEU B 11 -1.847 -0.131 -2.717 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.339 -2.055 -2.203 1.00 0.00 C ATOM 0 H LEU B 11 -1.133 -1.601 -6.874 1.00 0.00 H new ATOM 0 HA LEU B 11 0.578 -2.477 -4.770 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.007 -1.248 -5.104 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.211 -2.603 -4.012 1.00 0.00 H new ATOM 0 HG LEU B 11 0.024 -0.548 -3.699 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.384 0.445 -1.916 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.192 0.546 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.695 -0.688 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.124 -1.478 -1.402 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.186 -2.614 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.391 -2.750 -2.619 1.00 0.00 H new ATOM 457 N VAL B 12 -1.465 -4.720 -5.984 1.00 0.00 N ATOM 458 CA VAL B 12 -1.769 -6.175 -5.934 1.00 0.00 C ATOM 459 C VAL B 12 -0.555 -6.947 -6.441 1.00 0.00 C ATOM 460 O VAL B 12 -0.319 -8.077 -6.060 1.00 0.00 O ATOM 461 CB VAL B 12 -3.002 -6.481 -6.797 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.017 -5.348 -6.646 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.600 -6.606 -8.271 1.00 0.00 C ATOM 0 H VAL B 12 -1.905 -4.209 -6.749 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.987 -6.476 -4.909 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.442 -7.422 -6.467 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.894 -5.561 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.315 -5.263 -5.601 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.567 -4.410 -6.972 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.483 -6.823 -8.872 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.153 -5.670 -8.607 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.877 -7.414 -8.384 1.00 0.00 H new ATOM 473 N GLU B 13 0.231 -6.334 -7.276 1.00 0.00 N ATOM 474 CA GLU B 13 1.445 -7.019 -7.782 1.00 0.00 C ATOM 475 C GLU B 13 2.352 -7.283 -6.587 1.00 0.00 C ATOM 476 O GLU B 13 3.059 -8.271 -6.525 1.00 0.00 O ATOM 477 CB GLU B 13 2.162 -6.122 -8.795 1.00 0.00 C ATOM 478 CG GLU B 13 3.269 -6.917 -9.489 1.00 0.00 C ATOM 479 CD GLU B 13 4.506 -6.032 -9.647 1.00 0.00 C ATOM 480 OE1 GLU B 13 4.594 -5.041 -8.942 1.00 0.00 O ATOM 481 OE2 GLU B 13 5.345 -6.361 -10.470 1.00 0.00 O ATOM 0 H GLU B 13 0.084 -5.388 -7.629 1.00 0.00 H new ATOM 0 HA GLU B 13 1.183 -7.954 -8.278 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.451 -5.748 -9.532 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.585 -5.253 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.515 -7.804 -8.906 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.927 -7.262 -10.465 1.00 0.00 H new ATOM 488 N ALA B 14 2.315 -6.405 -5.620 1.00 0.00 N ATOM 489 CA ALA B 14 3.152 -6.596 -4.409 1.00 0.00 C ATOM 490 C ALA B 14 2.394 -7.484 -3.421 1.00 0.00 C ATOM 491 O ALA B 14 2.962 -8.017 -2.491 1.00 0.00 O ATOM 492 CB ALA B 14 3.433 -5.239 -3.765 1.00 0.00 C ATOM 0 H ALA B 14 1.739 -5.563 -5.620 1.00 0.00 H new ATOM 0 HA ALA B 14 4.097 -7.067 -4.681 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.048 -5.379 -2.876 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.961 -4.602 -4.475 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.491 -4.767 -3.485 1.00 0.00 H new ATOM 498 N LEU B 15 1.115 -7.662 -3.627 1.00 0.00 N ATOM 499 CA LEU B 15 0.332 -8.532 -2.708 1.00 0.00 C ATOM 500 C LEU B 15 0.455 -9.966 -3.200 1.00 0.00 C ATOM 501 O LEU B 15 0.530 -10.906 -2.432 1.00 0.00 O ATOM 502 CB LEU B 15 -1.139 -8.115 -2.722 1.00 0.00 C ATOM 503 CG LEU B 15 -1.378 -7.034 -1.670 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.609 -6.211 -2.056 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.616 -7.695 -0.312 1.00 0.00 C ATOM 0 H LEU B 15 0.583 -7.243 -4.390 1.00 0.00 H new ATOM 0 HA LEU B 15 0.712 -8.441 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.412 -7.742 -3.709 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.774 -8.978 -2.521 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.507 -6.381 -1.613 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.781 -5.439 -1.306 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.444 -5.743 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.480 -6.864 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.787 -6.926 0.442 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.489 -8.345 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.742 -8.285 -0.036 1.00 0.00 H new ATOM 517 N TYR B 16 0.490 -10.127 -4.486 1.00 0.00 N ATOM 518 CA TYR B 16 0.623 -11.480 -5.076 1.00 0.00 C ATOM 519 C TYR B 16 2.048 -11.978 -4.826 1.00 0.00 C ATOM 520 O TYR B 16 2.298 -13.162 -4.723 1.00 0.00 O ATOM 521 CB TYR B 16 0.349 -11.386 -6.586 1.00 0.00 C ATOM 522 CG TYR B 16 1.061 -12.501 -7.324 1.00 0.00 C ATOM 523 CD1 TYR B 16 0.657 -13.831 -7.150 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.133 -12.201 -8.178 1.00 0.00 C ATOM 525 CE1 TYR B 16 1.324 -14.860 -7.829 1.00 0.00 C ATOM 526 CE2 TYR B 16 2.798 -13.231 -8.856 1.00 0.00 C ATOM 527 CZ TYR B 16 2.394 -14.560 -8.681 1.00 0.00 C ATOM 528 OH TYR B 16 3.050 -15.575 -9.347 1.00 0.00 O ATOM 0 H TYR B 16 0.431 -9.367 -5.164 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.087 -12.174 -4.626 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.723 -11.446 -6.772 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.684 -10.420 -6.963 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.168 -14.063 -6.493 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.446 -11.176 -8.313 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.012 -15.885 -7.695 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.623 -13.000 -9.514 1.00 0.00 H new ATOM 0 HH TYR B 16 3.766 -15.195 -9.898 1.00 0.00 H new ATOM 538 N LEU B 17 2.982 -11.073 -4.731 1.00 0.00 N ATOM 539 CA LEU B 17 4.393 -11.476 -4.493 1.00 0.00 C ATOM 540 C LEU B 17 4.642 -11.605 -2.989 1.00 0.00 C ATOM 541 O LEU B 17 5.598 -12.219 -2.557 1.00 0.00 O ATOM 542 CB LEU B 17 5.323 -10.415 -5.082 1.00 0.00 C ATOM 543 CG LEU B 17 6.748 -10.654 -4.589 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.247 -12.003 -5.108 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.656 -9.536 -5.108 1.00 0.00 C ATOM 0 H LEU B 17 2.826 -10.068 -4.809 1.00 0.00 H new ATOM 0 HA LEU B 17 4.587 -12.436 -4.970 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.293 -10.454 -6.171 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.988 -9.420 -4.789 1.00 0.00 H new ATOM 0 HG LEU B 17 6.763 -10.659 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.264 -12.174 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.597 -12.797 -4.740 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.235 -12.000 -6.198 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.675 -9.703 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.643 -9.533 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.298 -8.575 -4.738 1.00 0.00 H new ATOM 557 N VAL B 18 3.788 -11.032 -2.190 1.00 0.00 N ATOM 558 CA VAL B 18 3.972 -11.121 -0.715 1.00 0.00 C ATOM 559 C VAL B 18 3.234 -12.338 -0.188 1.00 0.00 C ATOM 560 O VAL B 18 3.785 -13.168 0.507 1.00 0.00 O ATOM 561 CB VAL B 18 3.400 -9.864 -0.047 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.104 -10.132 1.434 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.419 -8.745 -0.149 1.00 0.00 C ATOM 0 H VAL B 18 2.969 -10.505 -2.494 1.00 0.00 H new ATOM 0 HA VAL B 18 5.035 -11.205 -0.490 1.00 0.00 H new ATOM 0 HB VAL B 18 2.474 -9.585 -0.550 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.699 -9.230 1.893 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.378 -10.940 1.519 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.025 -10.416 1.943 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.021 -7.847 0.323 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.338 -9.043 0.355 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.630 -8.540 -1.198 1.00 0.00 H new ATOM 573 N CYS B 19 1.983 -12.425 -0.491 1.00 0.00 N ATOM 574 CA CYS B 19 1.185 -13.560 0.014 1.00 0.00 C ATOM 575 C CYS B 19 1.615 -14.856 -0.680 1.00 0.00 C ATOM 576 O CYS B 19 1.837 -15.867 -0.043 1.00 0.00 O ATOM 577 CB CYS B 19 -0.298 -13.296 -0.249 1.00 0.00 C ATOM 578 SG CYS B 19 -0.763 -11.718 0.504 1.00 0.00 S ATOM 0 H CYS B 19 1.474 -11.757 -1.069 1.00 0.00 H new ATOM 0 HA CYS B 19 1.350 -13.666 1.086 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.491 -13.272 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.903 -14.103 0.165 1.00 0.00 H new ATOM 583 N GLY B 20 1.732 -14.838 -1.981 1.00 0.00 N ATOM 584 CA GLY B 20 2.142 -16.072 -2.708 1.00 0.00 C ATOM 585 C GLY B 20 1.169 -17.204 -2.378 1.00 0.00 C ATOM 586 O GLY B 20 0.001 -17.147 -2.704 1.00 0.00 O ATOM 0 H GLY B 20 1.561 -14.023 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.152 -15.888 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.156 -16.355 -2.424 1.00 0.00 H new ATOM 590 N GLU B 21 1.639 -18.232 -1.727 1.00 0.00 N ATOM 591 CA GLU B 21 0.734 -19.363 -1.373 1.00 0.00 C ATOM 592 C GLU B 21 0.577 -19.424 0.147 1.00 0.00 C ATOM 593 O GLU B 21 1.509 -19.718 0.868 1.00 0.00 O ATOM 594 CB GLU B 21 1.330 -20.675 -1.887 1.00 0.00 C ATOM 595 CG GLU B 21 0.212 -21.564 -2.437 1.00 0.00 C ATOM 596 CD GLU B 21 0.681 -23.020 -2.455 1.00 0.00 C ATOM 597 OE1 GLU B 21 1.257 -23.448 -1.469 1.00 0.00 O ATOM 598 OE2 GLU B 21 0.456 -23.682 -3.455 1.00 0.00 O ATOM 0 H GLU B 21 2.608 -18.338 -1.425 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.243 -19.211 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.064 -20.472 -2.667 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.854 -21.189 -1.081 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.682 -21.466 -1.821 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.059 -21.245 -3.444 1.00 0.00 H new ATOM 605 N ARG B 22 -0.599 -19.139 0.634 1.00 0.00 N ATOM 606 CA ARG B 22 -0.842 -19.163 2.105 1.00 0.00 C ATOM 607 C ARG B 22 -2.232 -18.590 2.374 1.00 0.00 C ATOM 608 O ARG B 22 -2.926 -18.997 3.286 1.00 0.00 O ATOM 609 CB ARG B 22 0.196 -18.291 2.814 1.00 0.00 C ATOM 610 CG ARG B 22 1.232 -19.174 3.511 1.00 0.00 C ATOM 611 CD ARG B 22 2.540 -18.393 3.661 1.00 0.00 C ATOM 612 NE ARG B 22 2.686 -17.934 5.070 1.00 0.00 N ATOM 613 CZ ARG B 22 3.406 -18.627 5.911 1.00 0.00 C ATOM 614 NH1 ARG B 22 2.879 -19.639 6.543 1.00 0.00 N ATOM 615 NH2 ARG B 22 4.653 -18.306 6.118 1.00 0.00 N ATOM 0 H ARG B 22 -1.411 -18.888 0.070 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.769 -20.186 2.474 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.688 -17.638 2.093 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.295 -17.647 3.544 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.865 -19.483 4.490 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.401 -20.082 2.933 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.385 -19.022 3.383 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.544 -17.537 2.986 1.00 0.00 H new ATOM 0 HE ARG B 22 2.224 -17.079 5.378 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.904 -19.890 6.381 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.442 -20.180 7.200 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.065 -17.515 5.623 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.216 -18.846 6.775 1.00 0.00 H new ATOM 629 N GLY B 23 -2.633 -17.638 1.581 1.00 0.00 N ATOM 630 CA GLY B 23 -3.966 -17.010 1.766 1.00 0.00 C ATOM 631 C GLY B 23 -3.937 -15.613 1.148 1.00 0.00 C ATOM 632 O GLY B 23 -2.882 -15.052 0.921 1.00 0.00 O ATOM 0 H GLY B 23 -2.087 -17.265 0.804 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.739 -17.617 1.294 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.212 -16.950 2.826 1.00 0.00 H new ATOM 636 N PHE B 24 -5.073 -15.044 0.863 1.00 0.00 N ATOM 637 CA PHE B 24 -5.075 -13.687 0.252 1.00 0.00 C ATOM 638 C PHE B 24 -6.505 -13.137 0.225 1.00 0.00 C ATOM 639 O PHE B 24 -7.363 -13.649 -0.467 1.00 0.00 O ATOM 640 CB PHE B 24 -4.531 -13.790 -1.176 1.00 0.00 C ATOM 641 CG PHE B 24 -4.319 -12.415 -1.772 1.00 0.00 C ATOM 642 CD1 PHE B 24 -4.264 -11.277 -0.951 1.00 0.00 C ATOM 643 CD2 PHE B 24 -4.171 -12.281 -3.160 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.059 -10.013 -1.519 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.968 -11.016 -3.726 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.912 -9.882 -2.906 1.00 0.00 C ATOM 0 H PHE B 24 -5.993 -15.455 1.025 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.449 -13.014 0.838 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.589 -14.339 -1.172 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.227 -14.356 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.380 -11.376 0.118 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.214 -13.155 -3.794 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.014 -9.138 -0.887 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.855 -10.915 -4.795 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.756 -8.907 -3.343 1.00 0.00 H new ATOM 656 N PHE B 25 -6.769 -12.100 0.973 1.00 0.00 N ATOM 657 CA PHE B 25 -8.146 -11.524 0.990 1.00 0.00 C ATOM 658 C PHE B 25 -8.145 -10.170 0.273 1.00 0.00 C ATOM 659 O PHE B 25 -7.998 -9.132 0.887 1.00 0.00 O ATOM 660 CB PHE B 25 -8.599 -11.334 2.442 1.00 0.00 C ATOM 661 CG PHE B 25 -9.090 -12.651 3.017 1.00 0.00 C ATOM 662 CD1 PHE B 25 -8.957 -13.842 2.285 1.00 0.00 C ATOM 663 CD2 PHE B 25 -9.684 -12.675 4.286 1.00 0.00 C ATOM 664 CE1 PHE B 25 -9.416 -15.051 2.824 1.00 0.00 C ATOM 665 CE2 PHE B 25 -10.141 -13.886 4.824 1.00 0.00 C ATOM 666 CZ PHE B 25 -10.008 -15.073 4.093 1.00 0.00 C ATOM 0 H PHE B 25 -6.093 -11.627 1.572 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.830 -12.202 0.480 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.772 -10.953 3.041 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.394 -10.590 2.488 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.501 -13.826 1.306 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.790 -11.760 4.850 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.313 -15.967 2.261 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.596 -13.904 5.803 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.362 -16.005 4.508 1.00 0.00 H new