USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.803 K(o=0.8,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 121:sc= 0.0599 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.0049) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.626 -10.441 10.449 1.00 0.00 N ATOM 84 CA LEU A 6 3.295 -11.016 10.217 1.00 0.00 C ATOM 85 C LEU A 6 2.381 -10.022 9.474 1.00 0.00 C ATOM 86 O LEU A 6 1.644 -10.408 8.567 1.00 0.00 O ATOM 87 CB LEU A 6 2.710 -11.443 11.577 1.00 0.00 C ATOM 88 CG LEU A 6 3.519 -12.574 12.252 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.318 -12.552 13.767 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.110 -13.950 11.724 1.00 0.00 C ATOM 0 HA LEU A 6 3.371 -11.892 9.573 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.679 -10.579 12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.681 -11.773 11.436 1.00 0.00 H new ATOM 0 HG LEU A 6 4.568 -12.399 12.014 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.896 -13.356 14.222 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.653 -11.594 14.165 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.261 -12.690 13.996 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.700 -14.720 12.221 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.052 -14.117 11.925 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.287 -13.995 10.649 1.00 0.00 H new ATOM 102 N GLU A 7 2.461 -8.732 9.811 1.00 0.00 N ATOM 103 CA GLU A 7 1.754 -7.623 9.153 1.00 0.00 C ATOM 104 C GLU A 7 2.337 -7.233 7.778 1.00 0.00 C ATOM 105 O GLU A 7 1.807 -6.320 7.146 1.00 0.00 O ATOM 106 CB GLU A 7 1.717 -6.388 10.076 1.00 0.00 C ATOM 107 CG GLU A 7 0.761 -6.562 11.266 1.00 0.00 C ATOM 108 CD GLU A 7 0.566 -5.259 12.075 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.435 -4.352 12.039 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.477 -5.134 12.763 1.00 0.00 O ATOM 0 H GLU A 7 3.046 -8.415 10.584 1.00 0.00 H new ATOM 0 HA GLU A 7 0.743 -7.986 8.965 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.722 -6.189 10.449 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.413 -5.516 9.497 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.207 -6.906 10.901 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.147 -7.339 11.926 1.00 0.00 H new ATOM 117 N LEU A 8 3.380 -7.901 7.264 1.00 0.00 N ATOM 118 CA LEU A 8 3.962 -7.598 5.945 1.00 0.00 C ATOM 119 C LEU A 8 2.901 -7.551 4.832 1.00 0.00 C ATOM 120 O LEU A 8 3.002 -6.720 3.939 1.00 0.00 O ATOM 121 CB LEU A 8 5.069 -8.603 5.570 1.00 0.00 C ATOM 122 CG LEU A 8 6.317 -8.616 6.470 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.332 -9.634 5.948 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.023 -7.261 6.571 1.00 0.00 C ATOM 0 H LEU A 8 3.845 -8.667 7.750 1.00 0.00 H new ATOM 0 HA LEU A 8 4.402 -6.605 6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.637 -9.604 5.572 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.387 -8.395 4.548 1.00 0.00 H new ATOM 0 HG LEU A 8 5.955 -8.879 7.464 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.211 -9.635 6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.883 -10.627 5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.626 -9.367 4.933 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.892 -7.351 7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.344 -6.943 5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.336 -6.522 6.984 1.00 0.00 H new ATOM 136 N ASP A 9 1.859 -8.387 4.902 1.00 0.00 N ATOM 137 CA ASP A 9 0.718 -8.386 3.974 1.00 0.00 C ATOM 138 C ASP A 9 -0.114 -7.082 4.041 1.00 0.00 C ATOM 139 O ASP A 9 -0.509 -6.537 3.008 1.00 0.00 O ATOM 140 CB ASP A 9 -0.151 -9.611 4.286 1.00 0.00 C ATOM 141 CG ASP A 9 -1.337 -9.739 3.315 1.00 0.00 C ATOM 142 OD1 ASP A 9 -1.133 -10.212 2.172 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.477 -9.385 3.701 1.00 0.00 O ATOM 0 H ASP A 9 1.782 -9.103 5.624 1.00 0.00 H new ATOM 0 HA ASP A 9 1.099 -8.436 2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.460 -10.512 4.233 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.525 -9.540 5.307 1.00 0.00 H new ATOM 148 N LYS A 10 -0.350 -6.553 5.251 1.00 0.00 N ATOM 149 CA LYS A 10 -1.028 -5.268 5.507 1.00 0.00 C ATOM 150 C LYS A 10 -0.212 -4.113 4.919 1.00 0.00 C ATOM 151 O LYS A 10 -0.754 -3.271 4.202 1.00 0.00 O ATOM 152 CB LYS A 10 -1.301 -5.141 7.025 1.00 0.00 C ATOM 153 CG LYS A 10 -1.802 -3.780 7.549 1.00 0.00 C ATOM 154 CD LYS A 10 -0.659 -2.825 7.951 1.00 0.00 C ATOM 155 CE LYS A 10 -1.122 -1.700 8.889 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.881 -0.634 8.181 1.00 0.00 N ATOM 0 H LYS A 10 -0.065 -7.023 6.110 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.995 -5.227 5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.036 -5.898 7.298 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.380 -5.386 7.554 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.411 -3.304 6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.448 -3.945 8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.130 -3.396 8.439 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.226 -2.386 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.747 -2.123 9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.253 -1.258 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.168 0.098 8.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.279 -0.208 7.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.727 -1.046 7.738 1.00 0.00 H new ATOM 170 N TRP A 11 1.100 -4.095 5.167 1.00 0.00 N ATOM 171 CA TRP A 11 2.017 -3.096 4.604 1.00 0.00 C ATOM 172 C TRP A 11 2.245 -3.238 3.093 1.00 0.00 C ATOM 173 O TRP A 11 2.437 -2.231 2.409 1.00 0.00 O ATOM 174 CB TRP A 11 3.344 -3.124 5.362 1.00 0.00 C ATOM 175 CG TRP A 11 3.231 -2.674 6.786 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.200 -3.474 7.876 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.095 -1.311 7.286 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.028 -2.705 9.012 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.960 -1.361 8.706 1.00 0.00 C ATOM 180 CE3 TRP A 11 3.066 -0.038 6.676 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.797 -0.206 9.485 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.921 1.131 7.453 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.781 1.049 8.850 1.00 0.00 C ATOM 0 H TRP A 11 1.561 -4.778 5.768 1.00 0.00 H new ATOM 0 HA TRP A 11 1.536 -2.126 4.733 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.744 -4.138 5.341 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.062 -2.488 4.845 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.295 -4.550 7.861 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.960 -3.083 9.957 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.156 0.042 5.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.685 -0.279 10.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.918 2.097 6.971 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.661 1.949 9.435 1.00 0.00 H new ATOM 194 N ALA A 12 2.160 -4.452 2.544 1.00 0.00 N ATOM 195 CA ALA A 12 2.274 -4.716 1.108 1.00 0.00 C ATOM 196 C ALA A 12 1.209 -3.961 0.299 1.00 0.00 C ATOM 197 O ALA A 12 1.507 -3.436 -0.773 1.00 0.00 O ATOM 198 CB ALA A 12 2.222 -6.224 0.830 1.00 0.00 C ATOM 0 H ALA A 12 2.007 -5.296 3.096 1.00 0.00 H new ATOM 0 HA ALA A 12 3.244 -4.341 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.308 -6.399 -0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.046 -6.718 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.275 -6.628 1.189 1.00 0.00 H new ATOM 204 N SER A 13 -0.022 -3.865 0.815 1.00 0.00 N ATOM 205 CA SER A 13 -1.093 -3.080 0.188 1.00 0.00 C ATOM 206 C SER A 13 -0.925 -1.567 0.415 1.00 0.00 C ATOM 207 O SER A 13 -1.296 -0.770 -0.448 1.00 0.00 O ATOM 208 CB SER A 13 -2.459 -3.558 0.692 1.00 0.00 C ATOM 209 OG SER A 13 -3.441 -3.343 -0.310 1.00 0.00 O ATOM 0 H SER A 13 -0.304 -4.329 1.679 1.00 0.00 H new ATOM 0 HA SER A 13 -1.030 -3.243 -0.888 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.413 -4.616 0.948 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.730 -3.021 1.601 1.00 0.00 H new ATOM 0 HG SER A 13 -4.313 -3.651 0.015 1.00 0.00 H new ATOM 215 N LEU A 14 -0.313 -1.149 1.537 1.00 0.00 N ATOM 216 CA LEU A 14 -0.050 0.255 1.857 1.00 0.00 C ATOM 217 C LEU A 14 0.915 0.896 0.851 1.00 0.00 C ATOM 218 O LEU A 14 0.574 1.921 0.262 1.00 0.00 O ATOM 219 CB LEU A 14 0.428 0.377 3.318 1.00 0.00 C ATOM 220 CG LEU A 14 0.783 1.832 3.699 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.323 2.160 5.118 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.290 2.096 3.591 1.00 0.00 C ATOM 0 H LEU A 14 0.016 -1.793 2.256 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.978 0.820 1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.352 0.009 3.985 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.301 -0.259 3.467 1.00 0.00 H new ATOM 0 HG LEU A 14 0.260 2.474 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.587 3.190 5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.758 2.037 5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.811 1.487 5.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.499 3.130 3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.826 1.426 4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.618 1.921 2.566 1.00 0.00 H new ATOM 234 N TRP A 15 2.099 0.316 0.619 1.00 0.00 N ATOM 235 CA TRP A 15 3.012 0.872 -0.386 1.00 0.00 C ATOM 236 C TRP A 15 2.461 0.705 -1.818 1.00 0.00 C ATOM 237 O TRP A 15 2.656 1.586 -2.653 1.00 0.00 O ATOM 238 CB TRP A 15 4.425 0.312 -0.225 1.00 0.00 C ATOM 239 CG TRP A 15 4.652 -1.034 -0.825 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.589 -2.212 -0.174 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.925 -1.351 -2.220 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.833 -3.241 -1.069 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.010 -2.766 -2.353 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.066 -0.577 -3.391 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.224 -3.388 -3.592 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.278 -1.188 -4.641 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.353 -2.590 -4.743 1.00 0.00 C ATOM 0 H TRP A 15 2.441 -0.516 1.099 1.00 0.00 H new ATOM 0 HA TRP A 15 3.081 1.946 -0.213 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.129 1.014 -0.672 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.658 0.261 0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.381 -2.335 0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.876 -4.227 -0.811 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.010 0.500 -3.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.289 -4.464 -3.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.384 -0.578 -5.526 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.510 -3.053 -5.706 1.00 0.00 H new ATOM 258 N ASN A 16 1.724 -0.378 -2.108 1.00 0.00 N ATOM 259 CA ASN A 16 1.073 -0.558 -3.417 1.00 0.00 C ATOM 260 C ASN A 16 0.013 0.523 -3.716 1.00 0.00 C ATOM 261 O ASN A 16 -0.182 0.861 -4.884 1.00 0.00 O ATOM 262 CB ASN A 16 0.443 -1.957 -3.541 1.00 0.00 C ATOM 263 CG ASN A 16 1.353 -2.959 -4.234 1.00 0.00 C ATOM 264 OD1 ASN A 16 1.651 -2.847 -5.415 1.00 0.00 O ATOM 265 ND2 ASN A 16 1.780 -3.992 -3.548 1.00 0.00 N ATOM 0 H ASN A 16 1.563 -1.144 -1.454 1.00 0.00 H new ATOM 0 HA ASN A 16 1.864 -0.454 -4.160 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.195 -2.327 -2.546 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.493 -1.880 -4.095 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.359 -4.700 -3.999 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.533 -4.088 -2.563 1.00 0.00 H new ATOM 272 N TRP A 17 -0.646 1.107 -2.704 1.00 0.00 N ATOM 273 CA TRP A 17 -1.591 2.214 -2.917 1.00 0.00 C ATOM 274 C TRP A 17 -0.955 3.406 -3.647 1.00 0.00 C ATOM 275 O TRP A 17 -1.592 3.973 -4.528 1.00 0.00 O ATOM 276 CB TRP A 17 -2.281 2.650 -1.620 1.00 0.00 C ATOM 277 CG TRP A 17 -2.721 4.088 -1.579 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.653 4.674 -2.367 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.142 5.167 -0.790 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.751 6.017 -2.051 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.829 6.378 -1.093 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.062 5.247 0.113 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.496 7.602 -0.495 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.730 6.466 0.736 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.444 7.640 0.437 1.00 0.00 C ATOM 0 H TRP A 17 -0.542 0.830 -1.728 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.365 1.820 -3.576 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.153 2.016 -1.460 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.600 2.471 -0.788 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.232 4.170 -3.127 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.421 6.659 -2.474 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.482 4.362 0.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.039 8.501 -0.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.080 6.499 1.450 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.185 8.569 0.922 1.00 0.00 H new ATOM 296 N PHE A 18 0.309 3.742 -3.379 1.00 0.00 N ATOM 297 CA PHE A 18 1.035 4.813 -4.082 1.00 0.00 C ATOM 298 C PHE A 18 1.100 4.597 -5.605 1.00 0.00 C ATOM 299 O PHE A 18 1.293 5.547 -6.365 1.00 0.00 O ATOM 300 CB PHE A 18 2.451 4.942 -3.510 1.00 0.00 C ATOM 301 CG PHE A 18 2.519 5.431 -2.080 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.282 4.528 -1.033 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.847 6.768 -1.789 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.398 4.941 0.306 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.956 7.189 -0.450 1.00 0.00 C ATOM 306 CZ PHE A 18 2.741 6.273 0.597 1.00 0.00 C ATOM 0 H PHE A 18 0.866 3.277 -2.662 1.00 0.00 H new ATOM 0 HA PHE A 18 0.478 5.736 -3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.941 3.970 -3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.021 5.626 -4.140 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.008 3.508 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.015 7.470 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.224 4.238 1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.205 8.216 -0.226 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.840 6.593 1.624 1.00 0.00 H new ATOM 316 N ASN A 19 0.955 3.353 -6.066 1.00 0.00 N ATOM 317 CA ASN A 19 0.889 3.007 -7.481 1.00 0.00 C ATOM 318 C ASN A 19 -0.493 3.353 -8.081 1.00 0.00 C ATOM 319 O ASN A 19 -0.565 4.036 -9.102 1.00 0.00 O ATOM 320 CB ASN A 19 1.287 1.532 -7.635 1.00 0.00 C ATOM 321 CG ASN A 19 1.874 1.263 -9.012 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.025 1.571 -9.289 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.119 0.697 -9.926 1.00 0.00 N ATOM 0 H ASN A 19 0.879 2.543 -5.450 1.00 0.00 H new ATOM 0 HA ASN A 19 1.595 3.605 -8.058 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.015 1.267 -6.868 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.414 0.899 -7.479 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.494 0.518 -10.858 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.158 0.437 -9.704 1.00 0.00 H new ATOM 330 N ILE A 20 -1.598 2.922 -7.445 1.00 0.00 N ATOM 331 CA ILE A 20 -2.973 3.219 -7.897 1.00 0.00 C ATOM 332 C ILE A 20 -3.460 4.640 -7.557 1.00 0.00 C ATOM 333 O ILE A 20 -4.308 5.171 -8.269 1.00 0.00 O ATOM 334 CB ILE A 20 -3.975 2.126 -7.464 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.306 2.229 -8.252 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.238 2.147 -5.953 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.719 0.907 -8.908 1.00 0.00 C ATOM 0 H ILE A 20 -1.563 2.355 -6.598 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.927 3.200 -8.986 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.512 1.169 -7.703 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.097 2.556 -7.577 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.208 2.995 -9.022 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.948 1.361 -5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.303 1.980 -5.419 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.650 3.115 -5.669 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.658 1.045 -9.444 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.945 0.590 -9.607 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.848 0.144 -8.140 1.00 0.00 H new ATOM 349 N THR A 21 -2.894 5.323 -6.556 1.00 0.00 N ATOM 350 CA THR A 21 -3.224 6.729 -6.229 1.00 0.00 C ATOM 351 C THR A 21 -3.032 7.653 -7.436 1.00 0.00 C ATOM 352 O THR A 21 -3.754 8.634 -7.605 1.00 0.00 O ATOM 353 CB THR A 21 -2.460 7.230 -4.992 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.211 8.225 -4.332 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.090 7.823 -5.298 1.00 0.00 C ATOM 0 H THR A 21 -2.188 4.919 -5.941 1.00 0.00 H new ATOM 0 HA THR A 21 -4.283 6.755 -5.973 1.00 0.00 H new ATOM 0 HB THR A 21 -2.310 6.345 -4.374 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.386 7.944 -3.410 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.620 8.151 -4.371 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.465 7.068 -5.774 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.204 8.675 -5.968 1.00 0.00 H new ATOM 363 N ASN A 22 -2.092 7.302 -8.324 1.00 0.00 N ATOM 364 CA ASN A 22 -1.851 8.003 -9.575 1.00 0.00 C ATOM 365 C ASN A 22 -3.054 7.881 -10.531 1.00 0.00 C ATOM 366 O ASN A 22 -3.386 8.862 -11.183 1.00 0.00 O ATOM 367 CB ASN A 22 -0.556 7.457 -10.200 1.00 0.00 C ATOM 368 CG ASN A 22 -0.256 8.078 -11.557 1.00 0.00 C ATOM 369 OD1 ASN A 22 -0.151 9.286 -11.708 1.00 0.00 O ATOM 370 ND2 ASN A 22 -0.095 7.277 -12.586 1.00 0.00 N ATOM 0 H ASN A 22 -1.470 6.506 -8.182 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.730 9.069 -9.382 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.278 7.648 -9.525 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.637 6.375 -10.309 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.117 7.664 -13.506 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.182 6.268 -12.465 1.00 0.00 H new ATOM 377 N TRP A 23 -3.727 6.724 -10.599 1.00 0.00 N ATOM 378 CA TRP A 23 -4.863 6.440 -11.488 1.00 0.00 C ATOM 379 C TRP A 23 -6.066 7.322 -11.163 1.00 0.00 C ATOM 380 O TRP A 23 -6.514 8.098 -12.004 1.00 0.00 O ATOM 381 CB TRP A 23 -5.276 4.963 -11.411 1.00 0.00 C ATOM 382 CG TRP A 23 -4.279 3.965 -11.910 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.022 3.791 -11.443 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.454 2.972 -12.960 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.394 2.790 -12.162 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.235 2.248 -13.113 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.533 2.607 -13.788 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -3.088 1.227 -14.064 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.403 1.575 -14.738 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.181 0.891 -14.883 1.00 0.00 C ATOM 0 H TRP A 23 -3.485 5.926 -10.011 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.531 6.663 -12.502 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.505 4.726 -10.372 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.199 4.837 -11.978 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.576 4.348 -10.632 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.431 2.490 -12.009 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.475 3.126 -13.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.148 0.706 -14.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.245 1.307 -15.359 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.083 0.110 -15.622 1.00 0.00 H new ATOM 401 N LEU A 24 -6.580 7.214 -9.933 1.00 0.00 N ATOM 402 CA LEU A 24 -7.685 8.032 -9.426 1.00 0.00 C ATOM 403 C LEU A 24 -7.407 9.539 -9.557 1.00 0.00 C ATOM 404 O LEU A 24 -8.250 10.261 -10.086 1.00 0.00 O ATOM 405 CB LEU A 24 -8.096 7.601 -8.007 1.00 0.00 C ATOM 406 CG LEU A 24 -6.944 7.385 -7.003 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.044 8.342 -5.819 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.936 5.930 -6.537 1.00 0.00 C ATOM 0 H LEU A 24 -6.232 6.542 -9.249 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.551 7.849 -10.062 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.769 8.356 -7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.665 6.674 -8.081 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.001 7.601 -7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.216 8.160 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.999 9.370 -6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.988 8.180 -5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.122 5.779 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.885 5.697 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.795 5.274 -7.396 1.00 0.00 H new ATOM 420 N TRP A 25 -6.232 10.022 -9.138 1.00 0.00 N ATOM 421 CA TRP A 25 -5.835 11.426 -9.321 1.00 0.00 C ATOM 422 C TRP A 25 -5.726 11.834 -10.807 1.00 0.00 C ATOM 423 O TRP A 25 -6.121 12.946 -11.160 1.00 0.00 O ATOM 424 CB TRP A 25 -4.520 11.673 -8.573 1.00 0.00 C ATOM 425 CG TRP A 25 -3.806 12.946 -8.903 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.216 14.202 -8.613 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.554 13.088 -9.635 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.302 15.111 -9.119 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.256 14.477 -9.761 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.648 12.175 -10.211 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.110 14.940 -10.426 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.489 12.626 -10.874 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.220 14.004 -10.984 1.00 0.00 C ATOM 0 H TRP A 25 -5.530 9.454 -8.664 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.620 12.057 -8.904 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.726 11.663 -7.503 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.848 10.839 -8.776 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.115 14.456 -8.072 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.390 16.123 -9.029 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.845 11.115 -10.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.914 15.999 -10.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.198 11.910 -11.301 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.669 14.342 -11.496 1.00 0.00 H new ATOM 444 N TYR A 26 -5.246 10.948 -11.690 1.00 0.00 N ATOM 445 CA TYR A 26 -5.173 11.169 -13.140 1.00 0.00 C ATOM 446 C TYR A 26 -6.559 11.416 -13.768 1.00 0.00 C ATOM 447 O TYR A 26 -6.727 12.391 -14.507 1.00 0.00 O ATOM 448 CB TYR A 26 -4.442 10.000 -13.831 1.00 0.00 C ATOM 449 CG TYR A 26 -4.839 9.722 -15.269 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.329 10.500 -16.324 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.747 8.680 -15.539 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.717 10.223 -17.651 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.132 8.392 -16.862 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.611 9.163 -17.925 1.00 0.00 C ATOM 455 OH TYR A 26 -5.967 8.895 -19.212 1.00 0.00 O ATOM 0 H TYR A 26 -4.889 10.035 -11.408 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.595 12.079 -13.300 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.371 10.201 -13.803 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.612 9.096 -13.247 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.642 11.307 -16.118 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.151 8.097 -14.725 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.330 10.823 -18.461 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.822 7.586 -17.063 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.587 8.136 -19.229 1.00 0.00 H new ATOM 465 N ILE A 27 -7.551 10.552 -13.493 1.00 0.00 N ATOM 466 CA ILE A 27 -8.913 10.707 -14.042 1.00 0.00 C ATOM 467 C ILE A 27 -9.725 11.842 -13.384 1.00 0.00 C ATOM 468 O ILE A 27 -10.632 12.385 -14.024 1.00 0.00 O ATOM 469 CB ILE A 27 -9.723 9.388 -14.024 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.849 8.755 -12.625 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.154 8.371 -15.021 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.911 7.656 -12.533 1.00 0.00 C ATOM 0 H ILE A 27 -7.436 9.736 -12.892 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.750 10.991 -15.082 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.732 9.664 -14.330 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.884 8.338 -12.338 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.086 9.537 -11.904 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.745 7.456 -14.984 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.193 8.788 -16.028 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.120 8.146 -14.761 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.938 7.261 -11.518 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.886 8.070 -12.788 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.665 6.853 -13.228 1.00 0.00 H new ATOM 484 N LYS A 28 -9.410 12.208 -12.132 1.00 0.00 N ATOM 485 CA LYS A 28 -10.031 13.316 -11.369 1.00 0.00 C ATOM 486 C LYS A 28 -9.258 14.651 -11.496 1.00 0.00 C ATOM 487 O LYS A 28 -9.341 15.499 -10.576 1.00 0.00 O ATOM 488 CB LYS A 28 -10.272 12.862 -9.908 1.00 0.00 C ATOM 489 CG LYS A 28 -11.367 11.781 -9.845 1.00 0.00 C ATOM 490 CD LYS A 28 -11.768 11.359 -8.422 1.00 0.00 C ATOM 491 CE LYS A 28 -10.996 10.120 -7.945 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.674 9.474 -6.788 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.639 14.898 -12.556 1.00 0.00 O ATOM 0 H LYS A 28 -8.688 11.725 -11.597 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.002 13.543 -11.810 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.346 12.473 -9.486 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.564 13.718 -9.300 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.252 12.148 -10.364 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.022 10.901 -10.387 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.586 12.185 -7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.838 11.151 -8.394 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.909 9.406 -8.764 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.983 10.406 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.130 8.640 -6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.735 10.150 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.632 9.180 -7.067 1.00 0.00 H new