USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -2.76! C(o=-8.2!,f=-8.7!) USER MOD Set 1.2: A 49 ASN : amide:sc= -1.4 K(o=-8.2,f=-13!) USER MOD Set 1.3: A 51 ASN : amide:sc= -0.725 K(o=-8.2,f=-6.9) USER MOD Set 1.4: A 52 SER OG : rot 45:sc= -3.33! USER MOD Single : A 6 SER OG : rot -16:sc= 0.609 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.19 X(o=-1.2,f=-1.4) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0512 USER MOD Single : A 20 SER OG : rot 180:sc= -0.426 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -5.47! K(o=-5.5!,f=-1.2) USER MOD Single : A 34 ASN : amide:sc= -0.639 X(o=-0.64,f=-0.46) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.913 -0.618 4.659 1.00 0.00 N ATOM 55 CA TRP A 4 1.521 -0.546 4.131 1.00 0.00 C ATOM 56 C TRP A 4 1.456 0.514 3.028 1.00 0.00 C ATOM 57 O TRP A 4 2.329 1.350 2.911 1.00 0.00 O ATOM 58 CB TRP A 4 0.566 -0.179 5.267 1.00 0.00 C ATOM 59 CG TRP A 4 0.684 -1.200 6.353 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.738 -1.315 7.196 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.255 -2.249 6.725 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.505 -2.367 8.064 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.292 -2.977 7.817 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.521 -2.641 6.227 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.392 -4.055 8.396 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.211 -3.727 6.807 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.647 -4.431 7.890 1.00 0.00 C ATOM 0 HA TRP A 4 1.229 -1.512 3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.805 0.811 5.654 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.459 -0.138 4.899 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.617 -0.688 7.191 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.152 -2.657 8.798 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.961 -2.106 5.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.043 -4.593 9.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.175 -4.020 6.419 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.180 -5.260 8.331 1.00 0.00 H new ATOM 78 N VAL A 5 0.438 0.473 2.205 1.00 0.00 N ATOM 79 CA VAL A 5 0.323 1.464 1.089 1.00 0.00 C ATOM 80 C VAL A 5 -1.132 1.924 0.942 1.00 0.00 C ATOM 81 O VAL A 5 -2.036 1.352 1.519 1.00 0.00 O ATOM 82 CB VAL A 5 0.793 0.793 -0.202 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.709 1.784 -1.367 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.241 0.332 -0.018 1.00 0.00 C ATOM 0 H VAL A 5 -0.321 -0.206 2.258 1.00 0.00 H new ATOM 0 HA VAL A 5 0.939 2.338 1.301 1.00 0.00 H new ATOM 0 HB VAL A 5 0.156 -0.063 -0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.046 1.298 -2.283 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.322 2.115 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.344 2.645 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.589 -0.149 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.872 1.193 0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.295 -0.377 0.808 1.00 0.00 H new ATOM 94 N SER A 6 -1.360 2.966 0.174 1.00 0.00 N ATOM 95 CA SER A 6 -2.751 3.494 -0.022 1.00 0.00 C ATOM 96 C SER A 6 -3.254 3.119 -1.436 1.00 0.00 C ATOM 97 O SER A 6 -2.453 2.947 -2.331 1.00 0.00 O ATOM 98 CB SER A 6 -2.709 5.020 0.119 1.00 0.00 C ATOM 99 OG SER A 6 -2.703 5.363 1.499 1.00 0.00 O ATOM 0 H SER A 6 -0.635 3.477 -0.330 1.00 0.00 H new ATOM 0 HA SER A 6 -3.425 3.064 0.719 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.820 5.418 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.572 5.467 -0.375 1.00 0.00 H new ATOM 0 HG SER A 6 -2.984 4.589 2.030 1.00 0.00 H new ATOM 105 N PRO A 7 -4.564 3.013 -1.615 1.00 0.00 N ATOM 106 CA PRO A 7 -5.139 2.674 -2.937 1.00 0.00 C ATOM 107 C PRO A 7 -4.644 3.654 -4.016 1.00 0.00 C ATOM 108 O PRO A 7 -4.206 3.254 -5.077 1.00 0.00 O ATOM 109 CB PRO A 7 -6.673 2.785 -2.746 1.00 0.00 C ATOM 110 CG PRO A 7 -6.936 3.152 -1.256 1.00 0.00 C ATOM 111 CD PRO A 7 -5.568 3.209 -0.541 1.00 0.00 C ATOM 0 HA PRO A 7 -4.842 1.680 -3.271 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.087 3.547 -3.407 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.160 1.843 -3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.447 4.112 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.583 2.410 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.426 4.165 -0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.488 2.433 0.220 1.00 0.00 H new ATOM 119 N LYS A 8 -4.735 4.931 -3.762 1.00 0.00 N ATOM 120 CA LYS A 8 -4.298 5.932 -4.780 1.00 0.00 C ATOM 121 C LYS A 8 -2.848 5.671 -5.204 1.00 0.00 C ATOM 122 O LYS A 8 -2.434 6.053 -6.280 1.00 0.00 O ATOM 123 CB LYS A 8 -4.407 7.339 -4.187 1.00 0.00 C ATOM 124 CG LYS A 8 -3.384 7.502 -3.060 1.00 0.00 C ATOM 125 CD LYS A 8 -3.725 8.742 -2.230 1.00 0.00 C ATOM 126 CE LYS A 8 -3.584 9.997 -3.096 1.00 0.00 C ATOM 127 NZ LYS A 8 -3.533 11.201 -2.219 1.00 0.00 N ATOM 0 H LYS A 8 -5.093 5.326 -2.893 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.941 5.845 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.232 8.086 -4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.414 7.506 -3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.384 6.616 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.381 7.596 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.742 8.666 -1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.062 8.807 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.679 9.935 -3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.424 10.072 -3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.437 12.054 -2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.408 11.261 -1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.718 11.129 -1.577 1.00 0.00 H new ATOM 141 N GLU A 9 -2.073 5.026 -4.377 1.00 0.00 N ATOM 142 CA GLU A 9 -0.653 4.751 -4.752 1.00 0.00 C ATOM 143 C GLU A 9 -0.589 3.482 -5.604 1.00 0.00 C ATOM 144 O GLU A 9 0.337 3.278 -6.363 1.00 0.00 O ATOM 145 CB GLU A 9 0.179 4.555 -3.483 1.00 0.00 C ATOM 146 CG GLU A 9 0.440 5.912 -2.826 1.00 0.00 C ATOM 147 CD GLU A 9 1.336 5.721 -1.599 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.442 5.236 -1.769 1.00 0.00 O ATOM 149 OE2 GLU A 9 0.900 6.065 -0.513 1.00 0.00 O ATOM 0 H GLU A 9 -2.357 4.678 -3.461 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.257 5.592 -5.321 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.346 3.899 -2.789 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.124 4.070 -3.727 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.917 6.586 -3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.503 6.373 -2.533 1.00 0.00 H new ATOM 156 N LEU A 10 -1.567 2.628 -5.486 1.00 0.00 N ATOM 157 CA LEU A 10 -1.568 1.372 -6.288 1.00 0.00 C ATOM 158 C LEU A 10 -2.142 1.657 -7.678 1.00 0.00 C ATOM 159 O LEU A 10 -1.930 0.908 -8.613 1.00 0.00 O ATOM 160 CB LEU A 10 -2.441 0.329 -5.584 1.00 0.00 C ATOM 161 CG LEU A 10 -1.819 -0.063 -4.234 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.825 -0.904 -3.442 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.530 -0.877 -4.452 1.00 0.00 C ATOM 0 H LEU A 10 -2.369 2.746 -4.867 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.549 0.997 -6.385 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.443 0.729 -5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.545 -0.554 -6.215 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.572 0.843 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.389 -1.185 -2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.731 -0.323 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.071 -1.803 -4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.102 -1.147 -3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.762 -1.783 -5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.188 -0.278 -5.012 1.00 0.00 H new ATOM 175 N ALA A 11 -2.882 2.723 -7.808 1.00 0.00 N ATOM 176 CA ALA A 11 -3.492 3.082 -9.127 1.00 0.00 C ATOM 177 C ALA A 11 -2.415 3.414 -10.175 1.00 0.00 C ATOM 178 O ALA A 11 -2.606 4.294 -10.992 1.00 0.00 O ATOM 179 CB ALA A 11 -4.402 4.297 -8.942 1.00 0.00 C ATOM 0 H ALA A 11 -3.095 3.371 -7.049 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.062 2.225 -9.484 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.850 4.565 -9.899 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.189 4.057 -8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.816 5.137 -8.568 1.00 0.00 H new ATOM 185 N ASN A 12 -1.287 2.744 -10.174 1.00 0.00 N ATOM 186 CA ASN A 12 -0.231 3.069 -11.188 1.00 0.00 C ATOM 187 C ASN A 12 0.571 1.817 -11.562 1.00 0.00 C ATOM 188 O ASN A 12 1.324 1.827 -12.516 1.00 0.00 O ATOM 189 CB ASN A 12 0.718 4.120 -10.609 1.00 0.00 C ATOM 190 CG ASN A 12 -0.075 5.373 -10.235 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.482 5.533 -9.100 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.314 6.276 -11.146 1.00 0.00 N ATOM 0 H ASN A 12 -1.052 1.994 -9.523 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.717 3.452 -12.085 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.226 3.722 -9.730 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.490 4.369 -11.337 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.842 7.115 -10.906 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.027 6.143 -12.098 1.00 0.00 H new ATOM 199 N LEU A 13 0.425 0.739 -10.841 1.00 0.00 N ATOM 200 CA LEU A 13 1.194 -0.488 -11.200 1.00 0.00 C ATOM 201 C LEU A 13 0.486 -1.169 -12.388 1.00 0.00 C ATOM 202 O LEU A 13 -0.718 -1.077 -12.491 1.00 0.00 O ATOM 203 CB LEU A 13 1.221 -1.438 -9.997 1.00 0.00 C ATOM 204 CG LEU A 13 1.518 -0.645 -8.720 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.740 -1.612 -7.554 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.777 0.205 -8.921 1.00 0.00 C ATOM 0 H LEU A 13 -0.186 0.654 -10.028 1.00 0.00 H new ATOM 0 HA LEU A 13 2.218 -0.232 -11.472 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.263 -1.950 -9.904 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.980 -2.206 -10.145 1.00 0.00 H new ATOM 0 HG LEU A 13 0.672 0.006 -8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.951 -1.046 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.844 -2.215 -7.405 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.583 -2.265 -7.778 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.985 0.768 -8.011 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.622 -0.445 -9.147 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.620 0.898 -9.748 1.00 0.00 H new ATOM 218 N PRO A 14 1.226 -1.826 -13.265 1.00 0.00 N ATOM 219 CA PRO A 14 0.607 -2.494 -14.428 1.00 0.00 C ATOM 220 C PRO A 14 -0.410 -3.549 -13.962 1.00 0.00 C ATOM 221 O PRO A 14 -1.582 -3.479 -14.275 1.00 0.00 O ATOM 222 CB PRO A 14 1.786 -3.148 -15.188 1.00 0.00 C ATOM 223 CG PRO A 14 3.070 -2.921 -14.339 1.00 0.00 C ATOM 224 CD PRO A 14 2.698 -1.965 -13.184 1.00 0.00 C ATOM 0 HA PRO A 14 0.057 -1.799 -15.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.605 -4.213 -15.333 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.897 -2.706 -16.178 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.444 -3.867 -13.948 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.864 -2.493 -14.951 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.004 -2.372 -12.220 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.193 -1.000 -13.295 1.00 0.00 H new ATOM 232 N GLY A 15 0.040 -4.527 -13.229 1.00 0.00 N ATOM 233 CA GLY A 15 -0.883 -5.598 -12.751 1.00 0.00 C ATOM 234 C GLY A 15 -2.168 -4.981 -12.192 1.00 0.00 C ATOM 235 O GLY A 15 -3.251 -5.492 -12.395 1.00 0.00 O ATOM 0 H GLY A 15 1.012 -4.633 -12.938 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.123 -6.274 -13.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.392 -6.193 -11.981 1.00 0.00 H new ATOM 239 N LEU A 16 -2.057 -3.888 -11.486 1.00 0.00 N ATOM 240 CA LEU A 16 -3.273 -3.238 -10.904 1.00 0.00 C ATOM 241 C LEU A 16 -3.786 -2.160 -11.884 1.00 0.00 C ATOM 242 O LEU A 16 -2.995 -1.580 -12.599 1.00 0.00 O ATOM 243 CB LEU A 16 -2.881 -2.579 -9.576 1.00 0.00 C ATOM 244 CG LEU A 16 -2.044 -3.556 -8.742 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.714 -2.915 -7.395 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.836 -4.850 -8.509 1.00 0.00 C ATOM 0 H LEU A 16 -1.176 -3.414 -11.285 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.057 -3.977 -10.736 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.313 -1.668 -9.765 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.775 -2.289 -9.025 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.122 -3.789 -9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.119 -3.607 -6.799 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.149 -1.997 -7.558 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.638 -2.683 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.237 -5.541 -7.916 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.759 -4.621 -7.977 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.075 -5.308 -9.469 1.00 0.00 H new ATOM 258 N PRO A 17 -5.084 -1.903 -11.907 1.00 0.00 N ATOM 259 CA PRO A 17 -5.637 -0.880 -12.816 1.00 0.00 C ATOM 260 C PRO A 17 -4.913 0.459 -12.602 1.00 0.00 C ATOM 261 O PRO A 17 -4.054 0.583 -11.752 1.00 0.00 O ATOM 262 CB PRO A 17 -7.137 -0.783 -12.447 1.00 0.00 C ATOM 263 CG PRO A 17 -7.406 -1.819 -11.317 1.00 0.00 C ATOM 264 CD PRO A 17 -6.088 -2.584 -11.060 1.00 0.00 C ATOM 0 HA PRO A 17 -5.506 -1.135 -13.868 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.385 0.224 -12.112 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.760 -0.992 -13.316 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.740 -1.317 -10.409 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.198 -2.508 -11.610 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.808 -2.547 -10.007 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.183 -3.636 -11.328 1.00 0.00 H new ATOM 272 N LYS A 18 -5.257 1.457 -13.375 1.00 0.00 N ATOM 273 CA LYS A 18 -4.598 2.794 -13.239 1.00 0.00 C ATOM 274 C LYS A 18 -5.518 3.742 -12.469 1.00 0.00 C ATOM 275 O LYS A 18 -5.262 4.927 -12.374 1.00 0.00 O ATOM 276 CB LYS A 18 -4.338 3.366 -14.632 1.00 0.00 C ATOM 277 CG LYS A 18 -3.737 2.278 -15.521 1.00 0.00 C ATOM 278 CD LYS A 18 -3.137 2.916 -16.775 1.00 0.00 C ATOM 279 CE LYS A 18 -2.443 1.840 -17.614 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.656 2.488 -18.700 1.00 0.00 N ATOM 0 H LYS A 18 -5.972 1.404 -14.101 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.657 2.685 -12.700 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.268 3.734 -15.066 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.658 4.216 -14.568 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.968 1.731 -14.975 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.505 1.556 -15.799 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.920 3.399 -17.360 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.423 3.691 -16.496 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.787 1.239 -16.984 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.183 1.163 -18.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.184 1.757 -19.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.293 3.043 -19.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.940 3.117 -18.282 1.00 0.00 H new ATOM 294 N THR A 19 -6.592 3.228 -11.925 1.00 0.00 N ATOM 295 CA THR A 19 -7.550 4.088 -11.160 1.00 0.00 C ATOM 296 C THR A 19 -7.843 3.440 -9.807 1.00 0.00 C ATOM 297 O THR A 19 -8.112 2.259 -9.715 1.00 0.00 O ATOM 298 CB THR A 19 -8.848 4.219 -11.959 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.640 3.054 -11.767 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.515 4.376 -13.443 1.00 0.00 C ATOM 0 H THR A 19 -6.849 2.242 -11.978 1.00 0.00 H new ATOM 0 HA THR A 19 -7.117 5.075 -11.000 1.00 0.00 H new ATOM 0 HB THR A 19 -9.403 5.093 -11.618 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.473 3.137 -12.277 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.438 4.470 -14.015 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.907 5.269 -13.587 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.962 3.501 -13.786 1.00 0.00 H new ATOM 308 N SER A 20 -7.788 4.207 -8.753 1.00 0.00 N ATOM 309 CA SER A 20 -8.058 3.641 -7.402 1.00 0.00 C ATOM 310 C SER A 20 -9.401 2.907 -7.412 1.00 0.00 C ATOM 311 O SER A 20 -9.597 1.942 -6.702 1.00 0.00 O ATOM 312 CB SER A 20 -8.099 4.777 -6.377 1.00 0.00 C ATOM 313 OG SER A 20 -7.057 5.701 -6.661 1.00 0.00 O ATOM 0 H SER A 20 -7.567 5.203 -8.770 1.00 0.00 H new ATOM 0 HA SER A 20 -7.268 2.939 -7.135 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.066 5.279 -6.411 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.983 4.378 -5.369 1.00 0.00 H new ATOM 0 HG SER A 20 -7.080 6.431 -6.008 1.00 0.00 H new ATOM 319 N ALA A 21 -10.327 3.356 -8.211 1.00 0.00 N ATOM 320 CA ALA A 21 -11.654 2.682 -8.263 1.00 0.00 C ATOM 321 C ALA A 21 -11.459 1.197 -8.560 1.00 0.00 C ATOM 322 O ALA A 21 -11.939 0.341 -7.844 1.00 0.00 O ATOM 323 CB ALA A 21 -12.506 3.317 -9.364 1.00 0.00 C ATOM 0 H ALA A 21 -10.223 4.160 -8.830 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.158 2.797 -7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.477 2.824 -9.402 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.645 4.377 -9.151 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.003 3.203 -10.324 1.00 0.00 H new ATOM 329 N GLY A 22 -10.758 0.885 -9.612 1.00 0.00 N ATOM 330 CA GLY A 22 -10.529 -0.546 -9.957 1.00 0.00 C ATOM 331 C GLY A 22 -9.771 -1.230 -8.819 1.00 0.00 C ATOM 332 O GLY A 22 -9.972 -2.394 -8.539 1.00 0.00 O ATOM 0 H GLY A 22 -10.333 1.559 -10.249 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.482 -1.047 -10.126 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.960 -0.621 -10.884 1.00 0.00 H new ATOM 336 N VAL A 23 -8.902 -0.516 -8.158 1.00 0.00 N ATOM 337 CA VAL A 23 -8.132 -1.130 -7.039 1.00 0.00 C ATOM 338 C VAL A 23 -9.094 -1.503 -5.911 1.00 0.00 C ATOM 339 O VAL A 23 -9.280 -2.662 -5.601 1.00 0.00 O ATOM 340 CB VAL A 23 -7.099 -0.130 -6.516 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.413 -0.704 -5.274 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.050 0.132 -7.600 1.00 0.00 C ATOM 0 H VAL A 23 -8.692 0.465 -8.344 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.620 -2.023 -7.397 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.598 0.804 -6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.677 0.009 -4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.158 -0.893 -4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.914 -1.638 -5.533 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.313 0.844 -7.229 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.553 -0.803 -7.859 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.536 0.541 -8.486 1.00 0.00 H new ATOM 352 N ILE A 24 -9.709 -0.531 -5.294 1.00 0.00 N ATOM 353 CA ILE A 24 -10.658 -0.833 -4.188 1.00 0.00 C ATOM 354 C ILE A 24 -11.629 -1.924 -4.646 1.00 0.00 C ATOM 355 O ILE A 24 -11.947 -2.834 -3.906 1.00 0.00 O ATOM 356 CB ILE A 24 -11.423 0.444 -3.815 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.408 1.544 -3.478 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.317 0.181 -2.596 1.00 0.00 C ATOM 359 CD1 ILE A 24 -11.127 2.776 -2.920 1.00 0.00 C ATOM 0 H ILE A 24 -9.594 0.459 -5.509 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.115 -1.186 -3.311 1.00 0.00 H new ATOM 0 HB ILE A 24 -12.049 0.755 -4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.688 1.173 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.846 1.816 -4.371 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.857 1.092 -2.337 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.030 -0.609 -2.832 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.700 -0.127 -1.752 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.395 3.549 -2.685 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.829 3.155 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.669 2.502 -2.015 1.00 0.00 H new ATOM 371 N TYR A 25 -12.091 -1.851 -5.863 1.00 0.00 N ATOM 372 CA TYR A 25 -13.026 -2.895 -6.365 1.00 0.00 C ATOM 373 C TYR A 25 -12.315 -4.248 -6.342 1.00 0.00 C ATOM 374 O TYR A 25 -12.833 -5.229 -5.845 1.00 0.00 O ATOM 375 CB TYR A 25 -13.450 -2.561 -7.796 1.00 0.00 C ATOM 376 CG TYR A 25 -14.332 -3.665 -8.328 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.721 -3.627 -8.100 1.00 0.00 C ATOM 378 CD2 TYR A 25 -13.765 -4.732 -9.049 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.543 -4.657 -8.595 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.587 -5.762 -9.544 1.00 0.00 C ATOM 381 CZ TYR A 25 -15.977 -5.725 -9.318 1.00 0.00 C ATOM 382 OH TYR A 25 -16.783 -6.734 -9.802 1.00 0.00 O ATOM 0 H TYR A 25 -11.862 -1.115 -6.531 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.912 -2.933 -5.731 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.985 -1.611 -7.816 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.571 -2.445 -8.430 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.155 -2.808 -7.546 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.699 -4.761 -9.223 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.608 -4.628 -8.420 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.152 -6.581 -10.097 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.234 -7.391 -10.278 1.00 0.00 H new ATOM 392 N VAL A 26 -11.126 -4.304 -6.873 1.00 0.00 N ATOM 393 CA VAL A 26 -10.362 -5.584 -6.883 1.00 0.00 C ATOM 394 C VAL A 26 -10.129 -6.035 -5.440 1.00 0.00 C ATOM 395 O VAL A 26 -10.162 -7.211 -5.135 1.00 0.00 O ATOM 396 CB VAL A 26 -9.019 -5.361 -7.596 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.062 -6.523 -7.309 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.259 -5.267 -9.105 1.00 0.00 C ATOM 0 H VAL A 26 -10.647 -3.513 -7.304 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.921 -6.356 -7.412 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.573 -4.437 -7.229 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.116 -6.350 -7.821 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.886 -6.593 -6.236 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -8.503 -7.454 -7.666 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.309 -5.109 -9.615 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -9.712 -6.193 -9.460 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -9.928 -4.432 -9.316 1.00 0.00 H new ATOM 408 N ALA A 27 -9.902 -5.111 -4.544 1.00 0.00 N ATOM 409 CA ALA A 27 -9.680 -5.498 -3.123 1.00 0.00 C ATOM 410 C ALA A 27 -10.794 -6.453 -2.697 1.00 0.00 C ATOM 411 O ALA A 27 -10.606 -7.317 -1.865 1.00 0.00 O ATOM 412 CB ALA A 27 -9.710 -4.248 -2.240 1.00 0.00 C ATOM 0 H ALA A 27 -9.861 -4.110 -4.735 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.711 -5.985 -3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.547 -4.533 -1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.925 -3.561 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.679 -3.759 -2.335 1.00 0.00 H new ATOM 418 N LYS A 28 -11.955 -6.302 -3.273 1.00 0.00 N ATOM 419 CA LYS A 28 -13.087 -7.200 -2.919 1.00 0.00 C ATOM 420 C LYS A 28 -12.856 -8.580 -3.537 1.00 0.00 C ATOM 421 O LYS A 28 -13.091 -9.596 -2.913 1.00 0.00 O ATOM 422 CB LYS A 28 -14.394 -6.610 -3.454 1.00 0.00 C ATOM 423 CG LYS A 28 -14.582 -5.196 -2.901 1.00 0.00 C ATOM 424 CD LYS A 28 -15.733 -4.501 -3.636 1.00 0.00 C ATOM 425 CE LYS A 28 -17.055 -5.208 -3.321 1.00 0.00 C ATOM 426 NZ LYS A 28 -18.192 -4.305 -3.658 1.00 0.00 N ATOM 0 H LYS A 28 -12.168 -5.593 -3.975 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.150 -7.295 -1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.375 -6.586 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.235 -7.240 -3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.793 -5.238 -1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.663 -4.623 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.789 -3.455 -3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.551 -4.514 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.130 -6.134 -3.892 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -17.092 -5.480 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -19.090 -4.784 -3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.122 -3.433 -3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -18.158 -4.067 -4.670 1.00 0.00 H new ATOM 440 N LYS A 29 -12.400 -8.629 -4.762 1.00 0.00 N ATOM 441 CA LYS A 29 -12.164 -9.950 -5.410 1.00 0.00 C ATOM 442 C LYS A 29 -11.025 -10.680 -4.677 1.00 0.00 C ATOM 443 O LYS A 29 -10.608 -11.753 -5.065 1.00 0.00 O ATOM 444 CB LYS A 29 -11.851 -9.745 -6.916 1.00 0.00 C ATOM 445 CG LYS A 29 -10.343 -9.799 -7.200 1.00 0.00 C ATOM 446 CD LYS A 29 -10.067 -9.260 -8.608 1.00 0.00 C ATOM 447 CE LYS A 29 -10.808 -10.110 -9.644 1.00 0.00 C ATOM 448 NZ LYS A 29 -10.208 -9.885 -10.989 1.00 0.00 N ATOM 0 H LYS A 29 -12.182 -7.815 -5.337 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.058 -10.571 -5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.358 -10.513 -7.500 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.248 -8.783 -7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.802 -9.208 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.983 -10.824 -7.115 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.389 -8.221 -8.679 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.996 -9.276 -8.810 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.745 -11.165 -9.377 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.866 -9.847 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.710 -10.462 -11.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.290 -8.880 -11.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.204 -10.157 -10.971 1.00 0.00 H new ATOM 462 N GLN A 30 -10.536 -10.103 -3.611 1.00 0.00 N ATOM 463 CA GLN A 30 -9.437 -10.747 -2.829 1.00 0.00 C ATOM 464 C GLN A 30 -9.573 -10.326 -1.365 1.00 0.00 C ATOM 465 O GLN A 30 -10.019 -11.090 -0.531 1.00 0.00 O ATOM 466 CB GLN A 30 -8.075 -10.290 -3.372 1.00 0.00 C ATOM 467 CG GLN A 30 -7.730 -11.076 -4.639 1.00 0.00 C ATOM 468 CD GLN A 30 -6.313 -10.719 -5.093 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.504 -11.592 -5.338 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.977 -9.464 -5.214 1.00 0.00 N ATOM 0 H GLN A 30 -10.853 -9.205 -3.245 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.505 -11.831 -2.916 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.101 -9.223 -3.591 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.303 -10.442 -2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.802 -12.146 -4.446 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.445 -10.845 -5.429 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.657 -8.732 -5.008 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.035 -9.215 -5.514 1.00 0.00 H new ATOM 479 N GLY A 31 -9.207 -9.108 -1.050 1.00 0.00 N ATOM 480 CA GLY A 31 -9.328 -8.612 0.359 1.00 0.00 C ATOM 481 C GLY A 31 -7.952 -8.553 1.025 1.00 0.00 C ATOM 482 O GLY A 31 -7.767 -9.042 2.122 1.00 0.00 O ATOM 0 H GLY A 31 -8.827 -8.431 -1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.784 -7.622 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.986 -9.269 0.927 1.00 0.00 H new ATOM 486 N TRP A 32 -6.986 -7.944 0.391 1.00 0.00 N ATOM 487 CA TRP A 32 -5.640 -7.850 1.024 1.00 0.00 C ATOM 488 C TRP A 32 -5.803 -7.248 2.424 1.00 0.00 C ATOM 489 O TRP A 32 -6.499 -6.268 2.603 1.00 0.00 O ATOM 490 CB TRP A 32 -4.729 -6.941 0.192 1.00 0.00 C ATOM 491 CG TRP A 32 -4.817 -7.293 -1.258 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.559 -8.514 -1.784 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.128 -6.420 -2.381 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.727 -8.456 -3.156 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.073 -7.186 -3.576 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.465 -5.049 -2.479 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.338 -6.611 -4.827 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.730 -4.466 -3.736 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.666 -5.246 -4.908 1.00 0.00 C ATOM 0 H TRP A 32 -7.069 -7.512 -0.529 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.194 -8.843 1.082 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.015 -5.899 0.337 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.699 -7.039 0.534 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.269 -9.391 -1.224 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.610 -9.253 -3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.520 -4.445 -1.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.291 -7.213 -5.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.983 -3.418 -3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.869 -4.795 -5.868 1.00 0.00 H new ATOM 510 N GLN A 33 -5.172 -7.816 3.419 1.00 0.00 N ATOM 511 CA GLN A 33 -5.304 -7.255 4.800 1.00 0.00 C ATOM 512 C GLN A 33 -5.116 -5.733 4.755 1.00 0.00 C ATOM 513 O GLN A 33 -4.017 -5.237 4.601 1.00 0.00 O ATOM 514 CB GLN A 33 -4.257 -7.886 5.750 1.00 0.00 C ATOM 515 CG GLN A 33 -2.883 -8.089 5.047 1.00 0.00 C ATOM 516 CD GLN A 33 -2.431 -9.552 5.164 1.00 0.00 C ATOM 517 OE1 GLN A 33 -1.406 -9.839 5.753 1.00 0.00 O ATOM 518 NE2 GLN A 33 -3.156 -10.492 4.623 1.00 0.00 N ATOM 0 H GLN A 33 -4.574 -8.639 3.338 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.298 -7.490 5.180 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.127 -7.247 6.623 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.626 -8.846 6.110 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.960 -7.809 3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.137 -7.434 5.497 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.016 -10.252 4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.863 -11.466 4.694 1.00 0.00 H new ATOM 527 N ASN A 34 -6.192 -4.993 4.877 1.00 0.00 N ATOM 528 CA ASN A 34 -6.106 -3.498 4.834 1.00 0.00 C ATOM 529 C ASN A 34 -6.247 -2.917 6.245 1.00 0.00 C ATOM 530 O ASN A 34 -7.225 -3.149 6.927 1.00 0.00 O ATOM 531 CB ASN A 34 -7.240 -2.953 3.953 1.00 0.00 C ATOM 532 CG ASN A 34 -8.514 -3.760 4.206 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.176 -3.574 5.208 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.889 -4.655 3.334 1.00 0.00 N ATOM 0 H ASN A 34 -7.134 -5.363 5.006 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.138 -3.210 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.414 -1.900 4.175 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.960 -3.015 2.901 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.737 -5.198 3.493 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.334 -4.811 2.493 1.00 0.00 H new ATOM 541 N ARG A 35 -5.291 -2.135 6.673 1.00 0.00 N ATOM 542 CA ARG A 35 -5.388 -1.508 8.023 1.00 0.00 C ATOM 543 C ARG A 35 -6.180 -0.208 7.885 1.00 0.00 C ATOM 544 O ARG A 35 -5.832 0.656 7.106 1.00 0.00 O ATOM 545 CB ARG A 35 -3.986 -1.198 8.557 1.00 0.00 C ATOM 546 CG ARG A 35 -4.076 -0.823 10.044 1.00 0.00 C ATOM 547 CD ARG A 35 -2.662 -0.613 10.636 1.00 0.00 C ATOM 548 NE ARG A 35 -2.541 -1.325 11.951 1.00 0.00 N ATOM 549 CZ ARG A 35 -3.471 -1.230 12.866 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.491 -0.435 12.693 1.00 0.00 N ATOM 551 NH2 ARG A 35 -3.364 -1.913 13.972 1.00 0.00 N ATOM 0 H ARG A 35 -4.448 -1.904 6.147 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.884 -2.187 8.717 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.336 -2.064 8.428 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.542 -0.379 7.991 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.664 0.087 10.161 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.593 -1.610 10.593 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.910 -0.986 9.941 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.471 0.452 10.771 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.716 -1.895 12.136 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.567 0.118 11.839 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.212 -0.367 13.411 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.557 -2.519 14.121 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.087 -1.841 14.688 1.00 0.00 H new ATOM 723 N GLU A 47 -5.812 1.402 4.218 1.00 0.00 N ATOM 724 CA GLU A 47 -4.397 1.121 3.819 1.00 0.00 C ATOM 725 C GLU A 47 -4.311 -0.314 3.297 1.00 0.00 C ATOM 726 O GLU A 47 -5.242 -1.081 3.433 1.00 0.00 O ATOM 727 CB GLU A 47 -3.487 1.275 5.040 1.00 0.00 C ATOM 728 CG GLU A 47 -3.464 2.739 5.480 1.00 0.00 C ATOM 729 CD GLU A 47 -2.730 3.577 4.430 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.608 3.229 4.104 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.303 4.551 3.973 1.00 0.00 O ATOM 0 HA GLU A 47 -4.081 1.818 3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.845 0.645 5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.478 0.941 4.799 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.482 3.107 5.608 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.968 2.832 6.446 1.00 0.00 H new ATOM 738 N TYR A 48 -3.204 -0.685 2.701 1.00 0.00 N ATOM 739 CA TYR A 48 -3.056 -2.079 2.168 1.00 0.00 C ATOM 740 C TYR A 48 -1.680 -2.630 2.547 1.00 0.00 C ATOM 741 O TYR A 48 -0.674 -1.961 2.425 1.00 0.00 O ATOM 742 CB TYR A 48 -3.202 -2.067 0.642 1.00 0.00 C ATOM 743 CG TYR A 48 -4.660 -1.903 0.268 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.595 -2.899 0.618 1.00 0.00 C ATOM 745 CD2 TYR A 48 -5.087 -0.758 -0.433 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.949 -2.751 0.268 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.442 -0.612 -0.783 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.372 -1.608 -0.433 1.00 0.00 C ATOM 749 OH TYR A 48 -8.701 -1.462 -0.777 1.00 0.00 O ATOM 0 H TYR A 48 -2.394 -0.082 2.560 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.831 -2.713 2.599 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.614 -1.253 0.218 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.812 -2.994 0.223 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.270 -3.777 1.156 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.374 0.008 -0.702 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.663 -3.515 0.537 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.769 0.266 -1.321 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.824 -0.616 -1.257 1.00 0.00 H new ATOM 759 N ASN A 49 -1.629 -3.851 3.003 1.00 0.00 N ATOM 760 CA ASN A 49 -0.322 -4.453 3.387 1.00 0.00 C ATOM 761 C ASN A 49 0.438 -4.853 2.119 1.00 0.00 C ATOM 762 O ASN A 49 0.036 -5.746 1.399 1.00 0.00 O ATOM 763 CB ASN A 49 -0.573 -5.692 4.249 1.00 0.00 C ATOM 764 CG ASN A 49 0.762 -6.359 4.591 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.812 -5.853 4.249 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.764 -7.482 5.256 1.00 0.00 N ATOM 0 H ASN A 49 -2.439 -4.459 3.126 1.00 0.00 H new ATOM 0 HA ASN A 49 0.268 -3.732 3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.096 -5.411 5.163 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.216 -6.393 3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.648 -7.935 5.489 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.118 -7.906 5.543 1.00 0.00 H new ATOM 773 N ALA A 50 1.524 -4.190 1.835 1.00 0.00 N ATOM 774 CA ALA A 50 2.306 -4.517 0.607 1.00 0.00 C ATOM 775 C ALA A 50 2.670 -6.005 0.589 1.00 0.00 C ATOM 776 O ALA A 50 2.922 -6.577 -0.455 1.00 0.00 O ATOM 777 CB ALA A 50 3.588 -3.682 0.588 1.00 0.00 C ATOM 0 H ALA A 50 1.906 -3.433 2.402 1.00 0.00 H new ATOM 0 HA ALA A 50 1.700 -4.290 -0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.163 -3.918 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.332 -2.622 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.184 -3.910 1.472 1.00 0.00 H new ATOM 783 N ASN A 51 2.715 -6.636 1.729 1.00 0.00 N ATOM 784 CA ASN A 51 3.079 -8.084 1.767 1.00 0.00 C ATOM 785 C ASN A 51 1.934 -8.934 1.208 1.00 0.00 C ATOM 786 O ASN A 51 2.131 -10.067 0.811 1.00 0.00 O ATOM 787 CB ASN A 51 3.359 -8.499 3.213 1.00 0.00 C ATOM 788 CG ASN A 51 4.413 -7.569 3.818 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.457 -7.354 3.233 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.183 -7.006 4.971 1.00 0.00 N ATOM 0 H ASN A 51 2.516 -6.214 2.636 1.00 0.00 H new ATOM 0 HA ASN A 51 3.968 -8.242 1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.441 -8.455 3.799 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.708 -9.531 3.245 1.00 0.00 H new ATOM 0 HD21 ASN A 51 4.879 -6.385 5.383 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.307 -7.187 5.461 1.00 0.00 H new ATOM 797 N SER A 52 0.740 -8.408 1.179 1.00 0.00 N ATOM 798 CA SER A 52 -0.416 -9.196 0.655 1.00 0.00 C ATOM 799 C SER A 52 -0.553 -8.990 -0.859 1.00 0.00 C ATOM 800 O SER A 52 -1.216 -9.750 -1.536 1.00 0.00 O ATOM 801 CB SER A 52 -1.692 -8.738 1.358 1.00 0.00 C ATOM 802 OG SER A 52 -1.744 -9.322 2.651 1.00 0.00 O ATOM 0 H SER A 52 0.513 -7.465 1.496 1.00 0.00 H new ATOM 0 HA SER A 52 -0.250 -10.256 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.710 -7.651 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.567 -9.030 0.778 1.00 0.00 H new ATOM 0 HG SER A 52 -0.867 -9.243 3.081 1.00 0.00 H new ATOM 808 N LEU A 53 0.066 -7.976 -1.398 1.00 0.00 N ATOM 809 CA LEU A 53 -0.040 -7.740 -2.867 1.00 0.00 C ATOM 810 C LEU A 53 0.689 -8.879 -3.612 1.00 0.00 C ATOM 811 O LEU A 53 1.663 -9.395 -3.101 1.00 0.00 O ATOM 812 CB LEU A 53 0.626 -6.402 -3.213 1.00 0.00 C ATOM 813 CG LEU A 53 -0.033 -5.266 -2.422 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.712 -3.960 -2.716 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.509 -5.123 -2.830 1.00 0.00 C ATOM 0 H LEU A 53 0.638 -7.303 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.088 -7.714 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.690 -6.446 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.539 -6.209 -4.282 1.00 0.00 H new ATOM 0 HG LEU A 53 0.015 -5.490 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.251 -3.145 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.755 -4.061 -2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.660 -3.744 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.967 -4.313 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.572 -4.900 -3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.036 -6.055 -2.623 1.00 0.00 H new ATOM 827 N PRO A 54 0.224 -9.247 -4.796 1.00 0.00 N ATOM 828 CA PRO A 54 0.880 -10.322 -5.566 1.00 0.00 C ATOM 829 C PRO A 54 2.358 -9.970 -5.790 1.00 0.00 C ATOM 830 O PRO A 54 2.917 -9.131 -5.112 1.00 0.00 O ATOM 831 CB PRO A 54 0.103 -10.389 -6.904 1.00 0.00 C ATOM 832 CG PRO A 54 -0.991 -9.282 -6.865 1.00 0.00 C ATOM 833 CD PRO A 54 -0.958 -8.648 -5.457 1.00 0.00 C ATOM 0 HA PRO A 54 0.863 -11.283 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.776 -10.233 -7.747 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.350 -11.372 -7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.802 -8.529 -7.630 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.974 -9.706 -7.072 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.871 -7.563 -5.514 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.872 -8.866 -4.904 1.00 0.00 H new ATOM 841 N VAL A 55 2.991 -10.608 -6.739 1.00 0.00 N ATOM 842 CA VAL A 55 4.429 -10.318 -7.012 1.00 0.00 C ATOM 843 C VAL A 55 4.538 -9.219 -8.070 1.00 0.00 C ATOM 844 O VAL A 55 5.398 -8.363 -8.004 1.00 0.00 O ATOM 845 CB VAL A 55 5.107 -11.582 -7.536 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.614 -11.346 -7.644 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.840 -12.741 -6.574 1.00 0.00 C ATOM 0 H VAL A 55 2.573 -11.319 -7.338 1.00 0.00 H new ATOM 0 HA VAL A 55 4.913 -9.990 -6.092 1.00 0.00 H new ATOM 0 HB VAL A 55 4.707 -11.827 -8.520 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.098 -12.248 -8.018 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.805 -10.521 -8.330 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.015 -11.100 -6.661 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.324 -13.643 -6.948 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.240 -12.496 -5.590 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.766 -12.910 -6.498 1.00 0.00 H new ATOM 857 N GLU A 56 3.678 -9.241 -9.049 1.00 0.00 N ATOM 858 CA GLU A 56 3.736 -8.203 -10.115 1.00 0.00 C ATOM 859 C GLU A 56 3.590 -6.815 -9.489 1.00 0.00 C ATOM 860 O GLU A 56 4.269 -5.880 -9.864 1.00 0.00 O ATOM 861 CB GLU A 56 2.600 -8.433 -11.113 1.00 0.00 C ATOM 862 CG GLU A 56 2.701 -9.849 -11.684 1.00 0.00 C ATOM 863 CD GLU A 56 1.600 -10.059 -12.725 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.576 -9.405 -12.615 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.800 -10.871 -13.613 1.00 0.00 O ATOM 0 H GLU A 56 2.937 -9.933 -9.157 1.00 0.00 H new ATOM 0 HA GLU A 56 4.694 -8.268 -10.631 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.637 -8.295 -10.622 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.655 -7.700 -11.918 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.680 -10.000 -12.139 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.605 -10.583 -10.884 1.00 0.00 H new ATOM 872 N ALA A 57 2.711 -6.670 -8.534 1.00 0.00 N ATOM 873 CA ALA A 57 2.527 -5.338 -7.891 1.00 0.00 C ATOM 874 C ALA A 57 3.612 -5.131 -6.832 1.00 0.00 C ATOM 875 O ALA A 57 4.304 -4.133 -6.830 1.00 0.00 O ATOM 876 CB ALA A 57 1.145 -5.273 -7.233 1.00 0.00 C ATOM 0 H ALA A 57 2.114 -7.414 -8.173 1.00 0.00 H new ATOM 0 HA ALA A 57 2.603 -4.555 -8.646 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.011 -4.299 -6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.374 -5.420 -7.990 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.065 -6.054 -6.477 1.00 0.00 H new ATOM 882 N LYS A 58 3.765 -6.061 -5.929 1.00 0.00 N ATOM 883 CA LYS A 58 4.803 -5.913 -4.869 1.00 0.00 C ATOM 884 C LYS A 58 6.130 -5.473 -5.494 1.00 0.00 C ATOM 885 O LYS A 58 6.791 -4.581 -5.002 1.00 0.00 O ATOM 886 CB LYS A 58 4.994 -7.245 -4.148 1.00 0.00 C ATOM 887 CG LYS A 58 6.181 -7.148 -3.158 1.00 0.00 C ATOM 888 CD LYS A 58 5.924 -8.020 -1.914 1.00 0.00 C ATOM 889 CE LYS A 58 5.362 -9.394 -2.318 1.00 0.00 C ATOM 890 NZ LYS A 58 5.833 -10.422 -1.347 1.00 0.00 N ATOM 0 H LYS A 58 3.215 -6.919 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 58 4.477 -5.157 -4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.083 -7.511 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.179 -8.037 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.099 -7.469 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.327 -6.110 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.852 -8.151 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.222 -7.516 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.273 -9.364 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.689 -9.652 -3.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.455 -11.353 -1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.872 -10.455 -1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.500 -10.176 -0.393 1.00 0.00 H new ATOM 904 N ALA A 59 6.526 -6.090 -6.574 1.00 0.00 N ATOM 905 CA ALA A 59 7.812 -5.703 -7.222 1.00 0.00 C ATOM 906 C ALA A 59 7.740 -4.239 -7.665 1.00 0.00 C ATOM 907 O ALA A 59 8.540 -3.415 -7.259 1.00 0.00 O ATOM 908 CB ALA A 59 8.057 -6.593 -8.441 1.00 0.00 C ATOM 0 H ALA A 59 6.016 -6.844 -7.035 1.00 0.00 H new ATOM 0 HA ALA A 59 8.629 -5.828 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.997 -6.310 -8.915 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.108 -7.635 -8.126 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.240 -6.469 -9.152 1.00 0.00 H new ATOM 914 N ALA A 60 6.787 -3.906 -8.492 1.00 0.00 N ATOM 915 CA ALA A 60 6.670 -2.497 -8.956 1.00 0.00 C ATOM 916 C ALA A 60 6.423 -1.595 -7.749 1.00 0.00 C ATOM 917 O ALA A 60 6.657 -0.404 -7.791 1.00 0.00 O ATOM 918 CB ALA A 60 5.500 -2.375 -9.934 1.00 0.00 C ATOM 0 H ALA A 60 6.087 -4.547 -8.865 1.00 0.00 H new ATOM 0 HA ALA A 60 7.590 -2.197 -9.458 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.415 -1.343 -10.273 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.673 -3.025 -10.791 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.577 -2.670 -9.435 1.00 0.00 H new ATOM 924 N LEU A 61 5.963 -2.158 -6.667 1.00 0.00 N ATOM 925 CA LEU A 61 5.712 -1.337 -5.453 1.00 0.00 C ATOM 926 C LEU A 61 7.043 -0.778 -4.953 1.00 0.00 C ATOM 927 O LEU A 61 7.246 0.418 -4.891 1.00 0.00 O ATOM 928 CB LEU A 61 5.084 -2.217 -4.360 1.00 0.00 C ATOM 929 CG LEU A 61 4.300 -1.366 -3.339 1.00 0.00 C ATOM 930 CD1 LEU A 61 5.131 -0.158 -2.880 1.00 0.00 C ATOM 931 CD2 LEU A 61 2.969 -0.884 -3.946 1.00 0.00 C ATOM 0 H LEU A 61 5.750 -3.151 -6.572 1.00 0.00 H new ATOM 0 HA LEU A 61 5.032 -0.520 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.417 -2.948 -4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.866 -2.777 -3.847 1.00 0.00 H new ATOM 0 HG LEU A 61 4.089 -1.993 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.557 0.426 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.052 -0.506 -2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.375 0.464 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 61 2.430 -0.286 -3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.170 -0.279 -4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.364 -1.746 -4.226 1.00 0.00 H new