USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 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 49 ASN : amide:sc= -0.419! C(o=-0.45!,f=-12!) USER MOD Set 1.2: A 51 ASN : amide:sc= -0.0266 K(o=-0.45,f=-1.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.992 K(o=-0.99,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.067 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00256 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= -0.17 (180deg=-0.943) USER MOD Single : A 29 LYS NZ :NH3+ 150:sc= -0.979 (180deg=-1.72) USER MOD Single : A 30 GLN : amide:sc= -1.76! K(o=-1.8!,f=0.23) USER MOD Single : A 33 GLN : amide:sc= -0.0291 K(o=-0.029,f=-1.4!) USER MOD Single : A 34 ASN : amide:sc= -0.878 X(o=-0.88,f=-0.44) USER MOD Single : A 48 TYR OH : rot 130:sc= 0 USER MOD Single : A 52 SER OG : rot -140:sc= -0.175 USER MOD Single : A 58 LYS NZ :NH3+ -121:sc= -4.56! (180deg=-9.31!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.995 -0.263 4.651 1.00 0.00 N ATOM 55 CA TRP A 4 1.643 -0.465 4.062 1.00 0.00 C ATOM 56 C TRP A 4 1.532 0.413 2.815 1.00 0.00 C ATOM 57 O TRP A 4 2.408 1.206 2.535 1.00 0.00 O ATOM 58 CB TRP A 4 0.573 -0.080 5.084 1.00 0.00 C ATOM 59 CG TRP A 4 0.655 -1.021 6.245 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.699 -1.100 7.102 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.314 -2.017 6.685 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.435 -2.078 8.044 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.208 -2.674 7.832 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.586 -2.415 6.208 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.505 -3.691 8.484 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.307 -3.437 6.862 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.766 -4.073 7.998 1.00 0.00 C ATOM 0 HA TRP A 4 1.495 -1.511 3.792 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.723 0.946 5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.417 -0.126 4.630 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.594 -0.497 7.058 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.069 -2.328 8.803 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.007 -1.933 5.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.087 -4.177 9.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.277 -3.733 6.491 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.322 -4.855 8.495 1.00 0.00 H new ATOM 78 N VAL A 5 0.479 0.269 2.051 1.00 0.00 N ATOM 79 CA VAL A 5 0.332 1.089 0.806 1.00 0.00 C ATOM 80 C VAL A 5 -1.104 1.600 0.681 1.00 0.00 C ATOM 81 O VAL A 5 -2.045 0.960 1.106 1.00 0.00 O ATOM 82 CB VAL A 5 0.679 0.216 -0.402 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.768 1.086 -1.654 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.027 -0.467 -0.163 1.00 0.00 C ATOM 0 H VAL A 5 -0.286 -0.380 2.234 1.00 0.00 H new ATOM 0 HA VAL A 5 1.004 1.946 0.850 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.096 -0.538 -0.539 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.015 0.463 -2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.190 1.576 -1.825 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.543 1.841 -1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.277 -1.090 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.799 0.290 -0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.967 -1.089 0.730 1.00 0.00 H new ATOM 94 N SER A 6 -1.275 2.762 0.101 1.00 0.00 N ATOM 95 CA SER A 6 -2.643 3.346 -0.060 1.00 0.00 C ATOM 96 C SER A 6 -3.144 3.080 -1.496 1.00 0.00 C ATOM 97 O SER A 6 -2.338 2.938 -2.394 1.00 0.00 O ATOM 98 CB SER A 6 -2.550 4.857 0.183 1.00 0.00 C ATOM 99 OG SER A 6 -2.538 5.107 1.582 1.00 0.00 O ATOM 0 H SER A 6 -0.519 3.336 -0.271 1.00 0.00 H new ATOM 0 HA SER A 6 -3.337 2.895 0.649 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.646 5.256 -0.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.395 5.365 -0.282 1.00 0.00 H new ATOM 0 HG SER A 6 -2.477 6.072 1.741 1.00 0.00 H new ATOM 105 N PRO A 7 -4.452 3.026 -1.691 1.00 0.00 N ATOM 106 CA PRO A 7 -5.017 2.786 -3.036 1.00 0.00 C ATOM 107 C PRO A 7 -4.451 3.804 -4.040 1.00 0.00 C ATOM 108 O PRO A 7 -4.132 3.469 -5.164 1.00 0.00 O ATOM 109 CB PRO A 7 -6.547 2.949 -2.863 1.00 0.00 C ATOM 110 CG PRO A 7 -6.818 3.249 -1.359 1.00 0.00 C ATOM 111 CD PRO A 7 -5.463 3.191 -0.621 1.00 0.00 C ATOM 0 HA PRO A 7 -4.765 1.800 -3.427 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.920 3.760 -3.489 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.067 2.042 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.277 4.231 -1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.513 2.520 -0.942 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.286 4.101 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.432 2.360 0.083 1.00 0.00 H new ATOM 119 N LYS A 8 -4.333 5.043 -3.645 1.00 0.00 N ATOM 120 CA LYS A 8 -3.798 6.074 -4.581 1.00 0.00 C ATOM 121 C LYS A 8 -2.386 5.684 -5.025 1.00 0.00 C ATOM 122 O LYS A 8 -1.940 6.047 -6.095 1.00 0.00 O ATOM 123 CB LYS A 8 -3.759 7.436 -3.876 1.00 0.00 C ATOM 124 CG LYS A 8 -2.696 7.419 -2.773 1.00 0.00 C ATOM 125 CD LYS A 8 -2.917 8.601 -1.826 1.00 0.00 C ATOM 126 CE LYS A 8 -2.711 9.914 -2.585 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.557 11.031 -1.612 1.00 0.00 N ATOM 0 H LYS A 8 -4.583 5.385 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.445 6.138 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.536 8.223 -4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.736 7.663 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.748 6.482 -2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.700 7.474 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.924 8.564 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.224 8.542 -0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.827 9.845 -3.219 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.560 10.104 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.417 11.923 -2.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.413 11.101 -1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.734 10.850 -1.003 1.00 0.00 H new ATOM 141 N GLU A 9 -1.680 4.945 -4.214 1.00 0.00 N ATOM 142 CA GLU A 9 -0.297 4.529 -4.592 1.00 0.00 C ATOM 143 C GLU A 9 -0.370 3.274 -5.464 1.00 0.00 C ATOM 144 O GLU A 9 0.516 2.998 -6.249 1.00 0.00 O ATOM 145 CB GLU A 9 0.507 4.226 -3.326 1.00 0.00 C ATOM 146 CG GLU A 9 0.908 5.537 -2.645 1.00 0.00 C ATOM 147 CD GLU A 9 1.671 5.230 -1.355 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.609 4.453 -1.416 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.305 5.779 -0.330 1.00 0.00 O ATOM 0 H GLU A 9 -2.000 4.610 -3.305 1.00 0.00 H new ATOM 0 HA GLU A 9 0.190 5.332 -5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.086 3.617 -2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.397 3.649 -3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.529 6.132 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.021 6.130 -2.423 1.00 0.00 H new ATOM 156 N LEU A 10 -1.423 2.514 -5.335 1.00 0.00 N ATOM 157 CA LEU A 10 -1.562 1.278 -6.155 1.00 0.00 C ATOM 158 C LEU A 10 -2.107 1.653 -7.535 1.00 0.00 C ATOM 159 O LEU A 10 -1.906 0.953 -8.507 1.00 0.00 O ATOM 160 CB LEU A 10 -2.542 0.321 -5.471 1.00 0.00 C ATOM 161 CG LEU A 10 -1.977 -0.144 -4.120 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.045 -0.958 -3.382 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.722 -1.013 -4.335 1.00 0.00 C ATOM 0 H LEU A 10 -2.196 2.697 -4.695 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.591 0.794 -6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.501 0.817 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.726 -0.541 -6.112 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.701 0.729 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.650 -1.291 -2.422 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.926 -0.337 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.320 -1.826 -3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.333 -1.335 -3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.983 -1.887 -4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.038 -0.432 -4.857 1.00 0.00 H new ATOM 175 N ALA A 11 -2.808 2.752 -7.613 1.00 0.00 N ATOM 176 CA ALA A 11 -3.385 3.204 -8.914 1.00 0.00 C ATOM 177 C ALA A 11 -2.275 3.539 -9.925 1.00 0.00 C ATOM 178 O ALA A 11 -2.452 4.395 -10.769 1.00 0.00 O ATOM 179 CB ALA A 11 -4.240 4.450 -8.673 1.00 0.00 C ATOM 0 H ALA A 11 -3.008 3.364 -6.822 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.992 2.397 -9.325 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.666 4.787 -9.618 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.044 4.210 -7.978 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.620 5.241 -8.251 1.00 0.00 H new ATOM 185 N ASN A 12 -1.134 2.896 -9.856 1.00 0.00 N ATOM 186 CA ASN A 12 -0.038 3.220 -10.826 1.00 0.00 C ATOM 187 C ASN A 12 0.780 1.968 -11.161 1.00 0.00 C ATOM 188 O ASN A 12 1.634 1.999 -12.024 1.00 0.00 O ATOM 189 CB ASN A 12 0.882 4.274 -10.208 1.00 0.00 C ATOM 190 CG ASN A 12 0.059 5.497 -9.804 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.485 5.547 -8.718 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.060 6.494 -10.638 1.00 0.00 N ATOM 0 H ASN A 12 -0.914 2.167 -9.177 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.484 3.600 -11.745 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.391 3.862 -9.337 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.654 4.562 -10.922 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.609 7.314 -10.378 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.396 6.454 -11.550 1.00 0.00 H new ATOM 199 N LEU A 13 0.535 0.864 -10.507 1.00 0.00 N ATOM 200 CA LEU A 13 1.315 -0.367 -10.831 1.00 0.00 C ATOM 201 C LEU A 13 0.718 -0.992 -12.108 1.00 0.00 C ATOM 202 O LEU A 13 -0.468 -0.865 -12.329 1.00 0.00 O ATOM 203 CB LEU A 13 1.207 -1.362 -9.667 1.00 0.00 C ATOM 204 CG LEU A 13 1.390 -0.629 -8.332 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.555 -1.653 -7.205 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.636 0.264 -8.392 1.00 0.00 C ATOM 0 H LEU A 13 -0.163 0.761 -9.771 1.00 0.00 H new ATOM 0 HA LEU A 13 2.365 -0.122 -10.989 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.236 -1.857 -9.690 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.964 -2.140 -9.771 1.00 0.00 H new ATOM 0 HG LEU A 13 0.513 -0.011 -8.142 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.685 -1.132 -6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.668 -2.284 -7.154 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.430 -2.273 -7.402 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.759 0.781 -7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.515 -0.350 -8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.520 0.997 -9.191 1.00 0.00 H new ATOM 218 N PRO A 14 1.526 -1.644 -12.925 1.00 0.00 N ATOM 219 CA PRO A 14 1.012 -2.260 -14.166 1.00 0.00 C ATOM 220 C PRO A 14 -0.051 -3.320 -13.833 1.00 0.00 C ATOM 221 O PRO A 14 -1.192 -3.223 -14.242 1.00 0.00 O ATOM 222 CB PRO A 14 2.251 -2.900 -14.837 1.00 0.00 C ATOM 223 CG PRO A 14 3.446 -2.740 -13.855 1.00 0.00 C ATOM 224 CD PRO A 14 2.979 -1.823 -12.704 1.00 0.00 C ATOM 0 HA PRO A 14 0.530 -1.536 -14.823 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.070 -3.953 -15.053 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.467 -2.413 -15.788 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.759 -3.711 -13.470 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.307 -2.307 -14.365 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.178 -2.276 -11.733 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.502 -0.867 -12.723 1.00 0.00 H new ATOM 232 N GLY A 15 0.325 -4.333 -13.105 1.00 0.00 N ATOM 233 CA GLY A 15 -0.646 -5.409 -12.751 1.00 0.00 C ATOM 234 C GLY A 15 -1.962 -4.797 -12.268 1.00 0.00 C ATOM 235 O GLY A 15 -3.032 -5.285 -12.572 1.00 0.00 O ATOM 0 H GLY A 15 1.267 -4.464 -12.737 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.829 -6.043 -13.618 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.226 -6.046 -11.973 1.00 0.00 H new ATOM 239 N LEU A 16 -1.895 -3.734 -11.511 1.00 0.00 N ATOM 240 CA LEU A 16 -3.146 -3.093 -10.999 1.00 0.00 C ATOM 241 C LEU A 16 -3.575 -1.978 -11.976 1.00 0.00 C ATOM 242 O LEU A 16 -2.729 -1.373 -12.599 1.00 0.00 O ATOM 243 CB LEU A 16 -2.853 -2.477 -9.627 1.00 0.00 C ATOM 244 CG LEU A 16 -2.153 -3.505 -8.729 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.911 -2.879 -7.355 1.00 0.00 C ATOM 246 CD2 LEU A 16 -3.038 -4.750 -8.577 1.00 0.00 C ATOM 0 H LEU A 16 -1.028 -3.280 -11.224 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.942 -3.832 -10.914 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.224 -1.594 -9.742 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.782 -2.148 -9.161 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.203 -3.797 -9.177 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.414 -3.602 -6.708 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.282 -1.996 -7.463 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.865 -2.593 -6.912 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.536 -5.477 -7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.990 -4.467 -8.127 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.217 -5.191 -9.558 1.00 0.00 H new ATOM 258 N PRO A 17 -4.866 -1.712 -12.091 1.00 0.00 N ATOM 259 CA PRO A 17 -5.340 -0.647 -12.996 1.00 0.00 C ATOM 260 C PRO A 17 -4.618 0.669 -12.669 1.00 0.00 C ATOM 261 O PRO A 17 -3.757 0.718 -11.813 1.00 0.00 O ATOM 262 CB PRO A 17 -6.863 -0.546 -12.736 1.00 0.00 C ATOM 263 CG PRO A 17 -7.228 -1.635 -11.683 1.00 0.00 C ATOM 264 CD PRO A 17 -5.939 -2.421 -11.357 1.00 0.00 C ATOM 0 HA PRO A 17 -5.137 -0.858 -14.046 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.125 0.446 -12.369 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.421 -0.702 -13.659 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.634 -1.175 -10.782 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.995 -2.303 -12.074 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.743 -2.432 -10.285 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.018 -3.460 -11.678 1.00 0.00 H new ATOM 272 N LYS A 18 -4.963 1.733 -13.348 1.00 0.00 N ATOM 273 CA LYS A 18 -4.304 3.050 -13.089 1.00 0.00 C ATOM 274 C LYS A 18 -5.215 3.917 -12.223 1.00 0.00 C ATOM 275 O LYS A 18 -4.860 5.014 -11.837 1.00 0.00 O ATOM 276 CB LYS A 18 -4.050 3.757 -14.420 1.00 0.00 C ATOM 277 CG LYS A 18 -3.269 2.818 -15.364 1.00 0.00 C ATOM 278 CD LYS A 18 -2.388 3.636 -16.324 1.00 0.00 C ATOM 279 CE LYS A 18 -1.041 3.955 -15.663 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.262 4.875 -16.540 1.00 0.00 N ATOM 0 H LYS A 18 -5.678 1.747 -14.076 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.359 2.888 -12.571 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.997 4.044 -14.878 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.485 4.674 -14.254 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.648 2.139 -14.780 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.966 2.203 -15.934 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.226 3.078 -17.246 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.896 4.561 -16.597 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.202 4.415 -14.688 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.480 3.036 -15.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.651 5.091 -16.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.097 4.420 -17.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.796 5.756 -16.680 1.00 0.00 H new ATOM 294 N THR A 19 -6.392 3.429 -11.919 1.00 0.00 N ATOM 295 CA THR A 19 -7.357 4.207 -11.077 1.00 0.00 C ATOM 296 C THR A 19 -7.670 3.418 -9.806 1.00 0.00 C ATOM 297 O THR A 19 -8.011 2.253 -9.855 1.00 0.00 O ATOM 298 CB THR A 19 -8.650 4.427 -11.866 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.444 3.251 -11.806 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.312 4.744 -13.322 1.00 0.00 C ATOM 0 H THR A 19 -6.730 2.515 -12.221 1.00 0.00 H new ATOM 0 HA THR A 19 -6.919 5.169 -10.812 1.00 0.00 H new ATOM 0 HB THR A 19 -9.203 5.261 -11.435 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.273 3.390 -12.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.233 4.901 -13.884 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.702 5.647 -13.366 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.759 3.911 -13.757 1.00 0.00 H new ATOM 308 N SER A 20 -7.559 4.043 -8.666 1.00 0.00 N ATOM 309 CA SER A 20 -7.853 3.327 -7.394 1.00 0.00 C ATOM 310 C SER A 20 -9.238 2.685 -7.483 1.00 0.00 C ATOM 311 O SER A 20 -9.503 1.668 -6.873 1.00 0.00 O ATOM 312 CB SER A 20 -7.823 4.319 -6.231 1.00 0.00 C ATOM 313 OG SER A 20 -8.523 5.499 -6.604 1.00 0.00 O ATOM 0 H SER A 20 -7.278 5.018 -8.561 1.00 0.00 H new ATOM 0 HA SER A 20 -7.103 2.554 -7.229 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.280 3.875 -5.347 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.793 4.560 -5.970 1.00 0.00 H new ATOM 0 HG SER A 20 -8.508 6.137 -5.860 1.00 0.00 H new ATOM 319 N ALA A 21 -10.124 3.268 -8.241 1.00 0.00 N ATOM 320 CA ALA A 21 -11.491 2.688 -8.369 1.00 0.00 C ATOM 321 C ALA A 21 -11.380 1.224 -8.789 1.00 0.00 C ATOM 322 O ALA A 21 -12.021 0.356 -8.231 1.00 0.00 O ATOM 323 CB ALA A 21 -12.281 3.465 -9.424 1.00 0.00 C ATOM 0 H ALA A 21 -9.962 4.120 -8.777 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.007 2.755 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.280 3.040 -9.517 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.358 4.510 -9.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.769 3.399 -10.384 1.00 0.00 H new ATOM 329 N GLY A 22 -10.566 0.943 -9.768 1.00 0.00 N ATOM 330 CA GLY A 22 -10.408 -0.465 -10.223 1.00 0.00 C ATOM 331 C GLY A 22 -9.682 -1.267 -9.143 1.00 0.00 C ATOM 332 O GLY A 22 -9.962 -2.428 -8.923 1.00 0.00 O ATOM 0 H GLY A 22 -10.003 1.628 -10.272 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.384 -0.906 -10.425 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.845 -0.497 -11.156 1.00 0.00 H new ATOM 336 N VAL A 23 -8.751 -0.654 -8.463 1.00 0.00 N ATOM 337 CA VAL A 23 -8.010 -1.381 -7.394 1.00 0.00 C ATOM 338 C VAL A 23 -8.968 -1.719 -6.253 1.00 0.00 C ATOM 339 O VAL A 23 -9.231 -2.870 -5.976 1.00 0.00 O ATOM 340 CB VAL A 23 -6.880 -0.500 -6.863 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.002 -1.318 -5.913 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.032 0.005 -8.032 1.00 0.00 C ATOM 0 H VAL A 23 -8.472 0.317 -8.602 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.591 -2.300 -7.805 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.303 0.350 -6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.195 -0.691 -5.533 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.605 -1.678 -5.080 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.580 -2.168 -6.449 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.226 0.633 -7.652 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.608 -0.844 -8.568 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.657 0.586 -8.710 1.00 0.00 H new ATOM 352 N ILE A 24 -9.492 -0.726 -5.586 1.00 0.00 N ATOM 353 CA ILE A 24 -10.433 -1.000 -4.462 1.00 0.00 C ATOM 354 C ILE A 24 -11.514 -1.972 -4.941 1.00 0.00 C ATOM 355 O ILE A 24 -11.888 -2.890 -4.237 1.00 0.00 O ATOM 356 CB ILE A 24 -11.067 0.316 -3.992 1.00 0.00 C ATOM 357 CG1 ILE A 24 -9.942 1.296 -3.624 1.00 0.00 C ATOM 358 CG2 ILE A 24 -11.951 0.059 -2.762 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.519 2.530 -2.921 1.00 0.00 C ATOM 0 H ILE A 24 -9.310 0.261 -5.770 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.896 -1.447 -3.626 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.684 0.735 -4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.220 0.803 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.406 1.599 -4.523 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.398 0.997 -2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.739 -0.648 -3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.343 -0.355 -1.957 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.710 3.215 -2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.223 3.031 -3.585 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.034 2.223 -2.011 1.00 0.00 H new ATOM 371 N TYR A 25 -12.009 -1.794 -6.134 1.00 0.00 N ATOM 372 CA TYR A 25 -13.050 -2.728 -6.643 1.00 0.00 C ATOM 373 C TYR A 25 -12.464 -4.139 -6.673 1.00 0.00 C ATOM 374 O TYR A 25 -13.096 -5.099 -6.279 1.00 0.00 O ATOM 375 CB TYR A 25 -13.470 -2.315 -8.056 1.00 0.00 C ATOM 376 CG TYR A 25 -14.424 -3.342 -8.617 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.801 -3.249 -8.341 1.00 0.00 C ATOM 378 CD2 TYR A 25 -13.936 -4.394 -9.417 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.691 -4.208 -8.863 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.825 -5.352 -9.939 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.203 -5.259 -9.663 1.00 0.00 C ATOM 382 OH TYR A 25 -17.074 -6.198 -10.175 1.00 0.00 O ATOM 0 H TYR A 25 -11.740 -1.047 -6.774 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.925 -2.700 -5.993 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.946 -1.335 -8.034 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.593 -2.229 -8.697 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.175 -2.442 -7.729 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.880 -4.465 -9.630 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.747 -4.137 -8.650 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.450 -6.159 -10.551 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.574 -6.853 -10.705 1.00 0.00 H new ATOM 392 N VAL A 26 -11.249 -4.265 -7.133 1.00 0.00 N ATOM 393 CA VAL A 26 -10.599 -5.604 -7.187 1.00 0.00 C ATOM 394 C VAL A 26 -10.173 -6.009 -5.773 1.00 0.00 C ATOM 395 O VAL A 26 -9.987 -7.174 -5.481 1.00 0.00 O ATOM 396 CB VAL A 26 -9.371 -5.527 -8.104 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.515 -6.787 -7.946 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.832 -5.409 -9.558 1.00 0.00 C ATOM 0 H VAL A 26 -10.676 -3.493 -7.475 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.295 -6.346 -7.579 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.777 -4.655 -7.831 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.646 -6.721 -8.601 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.183 -6.874 -6.911 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.105 -7.664 -8.213 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.962 -5.354 -10.212 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.430 -6.281 -9.822 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.433 -4.507 -9.677 1.00 0.00 H new ATOM 408 N ALA A 27 -10.024 -5.058 -4.890 1.00 0.00 N ATOM 409 CA ALA A 27 -9.618 -5.398 -3.499 1.00 0.00 C ATOM 410 C ALA A 27 -10.707 -6.262 -2.872 1.00 0.00 C ATOM 411 O ALA A 27 -10.442 -7.123 -2.060 1.00 0.00 O ATOM 412 CB ALA A 27 -9.444 -4.114 -2.683 1.00 0.00 C ATOM 0 H ALA A 27 -10.166 -4.064 -5.072 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.672 -5.940 -3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.147 -4.367 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.675 -3.493 -3.142 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.386 -3.567 -2.660 1.00 0.00 H new ATOM 418 N LYS A 28 -11.935 -6.047 -3.254 1.00 0.00 N ATOM 419 CA LYS A 28 -13.041 -6.866 -2.693 1.00 0.00 C ATOM 420 C LYS A 28 -12.945 -8.279 -3.269 1.00 0.00 C ATOM 421 O LYS A 28 -13.286 -9.250 -2.623 1.00 0.00 O ATOM 422 CB LYS A 28 -14.384 -6.236 -3.075 1.00 0.00 C ATOM 423 CG LYS A 28 -14.454 -4.809 -2.520 1.00 0.00 C ATOM 424 CD LYS A 28 -15.571 -4.036 -3.226 1.00 0.00 C ATOM 425 CE LYS A 28 -15.622 -2.605 -2.685 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.579 -2.636 -1.196 1.00 0.00 N ATOM 0 H LYS A 28 -12.219 -5.339 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.965 -6.907 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.496 -6.222 -4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.204 -6.833 -2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.639 -4.835 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.499 -4.304 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.395 -4.023 -4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.529 -4.531 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.782 -2.028 -3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.532 -2.109 -3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.993 -1.760 -0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.122 -3.452 -0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.592 -2.718 -0.879 1.00 0.00 H new ATOM 440 N LYS A 29 -12.472 -8.398 -4.481 1.00 0.00 N ATOM 441 CA LYS A 29 -12.339 -9.745 -5.104 1.00 0.00 C ATOM 442 C LYS A 29 -11.291 -10.555 -4.332 1.00 0.00 C ATOM 443 O LYS A 29 -11.012 -11.694 -4.648 1.00 0.00 O ATOM 444 CB LYS A 29 -11.902 -9.590 -6.566 1.00 0.00 C ATOM 445 CG LYS A 29 -11.954 -10.950 -7.274 1.00 0.00 C ATOM 446 CD LYS A 29 -11.945 -10.741 -8.790 1.00 0.00 C ATOM 447 CE LYS A 29 -10.733 -9.896 -9.182 1.00 0.00 C ATOM 448 NZ LYS A 29 -9.530 -10.381 -8.447 1.00 0.00 N ATOM 0 H LYS A 29 -12.172 -7.619 -5.067 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.297 -10.264 -5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.553 -8.880 -7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.891 -9.185 -6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.101 -11.559 -6.976 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.852 -11.492 -6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.911 -11.704 -9.300 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.864 -10.246 -9.105 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.565 -9.959 -10.257 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.917 -8.847 -8.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.680 -10.209 -9.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.447 -9.872 -7.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.623 -11.400 -8.263 1.00 0.00 H new ATOM 462 N GLN A 30 -10.712 -9.970 -3.317 1.00 0.00 N ATOM 463 CA GLN A 30 -9.681 -10.689 -2.510 1.00 0.00 C ATOM 464 C GLN A 30 -9.730 -10.169 -1.073 1.00 0.00 C ATOM 465 O GLN A 30 -10.085 -10.881 -0.156 1.00 0.00 O ATOM 466 CB GLN A 30 -8.293 -10.427 -3.102 1.00 0.00 C ATOM 467 CG GLN A 30 -8.207 -11.053 -4.495 1.00 0.00 C ATOM 468 CD GLN A 30 -6.753 -11.037 -4.973 1.00 0.00 C ATOM 469 OE1 GLN A 30 -6.160 -12.076 -5.184 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.151 -9.894 -5.153 1.00 0.00 N ATOM 0 H GLN A 30 -10.910 -9.018 -3.010 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.880 -11.761 -2.524 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.108 -9.355 -3.161 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.524 -10.848 -2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.581 -12.076 -4.469 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.837 -10.501 -5.193 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.649 -9.022 -4.976 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.182 -9.872 -5.471 1.00 0.00 H new ATOM 479 N GLY A 31 -9.390 -8.923 -0.874 1.00 0.00 N ATOM 480 CA GLY A 31 -9.433 -8.335 0.499 1.00 0.00 C ATOM 481 C GLY A 31 -8.048 -8.391 1.144 1.00 0.00 C ATOM 482 O GLY A 31 -7.879 -8.934 2.218 1.00 0.00 O ATOM 0 H GLY A 31 -9.083 -8.283 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.777 -7.302 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.150 -8.880 1.113 1.00 0.00 H new ATOM 486 N TRP A 32 -7.054 -7.822 0.515 1.00 0.00 N ATOM 487 CA TRP A 32 -5.697 -7.844 1.125 1.00 0.00 C ATOM 488 C TRP A 32 -5.787 -7.275 2.543 1.00 0.00 C ATOM 489 O TRP A 32 -6.531 -6.351 2.801 1.00 0.00 O ATOM 490 CB TRP A 32 -4.731 -6.991 0.299 1.00 0.00 C ATOM 491 CG TRP A 32 -4.846 -7.337 -1.151 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.676 -8.574 -1.673 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.094 -6.447 -2.276 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.837 -8.507 -3.046 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.089 -7.218 -3.469 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.333 -5.057 -2.377 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.311 -6.629 -4.722 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.553 -4.460 -3.635 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.542 -5.245 -4.805 1.00 0.00 C ATOM 0 H TRP A 32 -7.123 -7.348 -0.386 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.328 -8.869 1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.951 -5.934 0.446 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.708 -7.154 0.639 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.451 -9.468 -1.110 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.777 -9.312 -3.669 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.347 -4.449 -1.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.305 -7.234 -5.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.731 -3.397 -3.702 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.711 -4.783 -5.766 1.00 0.00 H new ATOM 510 N GLN A 33 -5.039 -7.819 3.466 1.00 0.00 N ATOM 511 CA GLN A 33 -5.092 -7.302 4.865 1.00 0.00 C ATOM 512 C GLN A 33 -5.002 -5.774 4.853 1.00 0.00 C ATOM 513 O GLN A 33 -3.929 -5.209 4.788 1.00 0.00 O ATOM 514 CB GLN A 33 -3.918 -7.872 5.664 1.00 0.00 C ATOM 515 CG GLN A 33 -4.026 -7.416 7.120 1.00 0.00 C ATOM 516 CD GLN A 33 -2.951 -8.113 7.956 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.551 -9.219 7.652 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.465 -7.509 9.006 1.00 0.00 N ATOM 0 H GLN A 33 -4.396 -8.596 3.313 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.031 -7.607 5.326 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.922 -8.961 5.611 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.974 -7.536 5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.906 -6.334 7.183 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.015 -7.650 7.513 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.801 -6.580 9.261 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.749 -7.966 9.571 1.00 0.00 H new ATOM 527 N ASN A 34 -6.125 -5.101 4.910 1.00 0.00 N ATOM 528 CA ASN A 34 -6.115 -3.603 4.898 1.00 0.00 C ATOM 529 C ASN A 34 -6.291 -3.077 6.325 1.00 0.00 C ATOM 530 O ASN A 34 -7.276 -3.350 6.981 1.00 0.00 O ATOM 531 CB ASN A 34 -7.271 -3.093 4.025 1.00 0.00 C ATOM 532 CG ASN A 34 -8.521 -3.934 4.292 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.165 -3.780 5.311 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.893 -4.825 3.414 1.00 0.00 N ATOM 0 H ASN A 34 -7.051 -5.525 4.964 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.166 -3.251 4.494 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.471 -2.044 4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.998 -3.152 2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.724 -5.392 3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.353 -4.955 2.559 1.00 0.00 H new ATOM 541 N ARG A 35 -5.348 -2.310 6.807 1.00 0.00 N ATOM 542 CA ARG A 35 -5.466 -1.751 8.185 1.00 0.00 C ATOM 543 C ARG A 35 -6.246 -0.437 8.120 1.00 0.00 C ATOM 544 O ARG A 35 -5.777 0.546 7.581 1.00 0.00 O ATOM 545 CB ARG A 35 -4.068 -1.491 8.755 1.00 0.00 C ATOM 546 CG ARG A 35 -4.183 -0.744 10.087 1.00 0.00 C ATOM 547 CD ARG A 35 -2.836 -0.781 10.811 1.00 0.00 C ATOM 548 NE ARG A 35 -2.971 -0.130 12.144 1.00 0.00 N ATOM 549 CZ ARG A 35 -2.050 -0.305 13.052 1.00 0.00 C ATOM 550 NH1 ARG A 35 -1.011 -1.052 12.791 1.00 0.00 N ATOM 551 NH2 ARG A 35 -2.166 0.267 14.219 1.00 0.00 N ATOM 0 H ARG A 35 -4.500 -2.047 6.304 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.988 -2.459 8.829 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.543 -2.435 8.901 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.480 -0.905 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.486 0.288 9.912 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.954 -1.201 10.707 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.503 -1.812 10.930 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.078 -0.268 10.219 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.783 0.453 12.347 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.920 -1.498 11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.291 -1.189 13.500 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.977 0.851 14.422 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.446 0.130 14.928 1.00 0.00 H new ATOM 723 N GLU A 47 -6.093 1.157 4.072 1.00 0.00 N ATOM 724 CA GLU A 47 -4.660 0.941 3.710 1.00 0.00 C ATOM 725 C GLU A 47 -4.506 -0.493 3.202 1.00 0.00 C ATOM 726 O GLU A 47 -5.428 -1.279 3.275 1.00 0.00 O ATOM 727 CB GLU A 47 -3.779 1.139 4.951 1.00 0.00 C ATOM 728 CG GLU A 47 -3.603 2.634 5.239 1.00 0.00 C ATOM 729 CD GLU A 47 -4.924 3.220 5.741 1.00 0.00 C ATOM 730 OE1 GLU A 47 -5.418 2.738 6.747 1.00 0.00 O ATOM 731 OE2 GLU A 47 -5.418 4.139 5.110 1.00 0.00 O ATOM 0 HA GLU A 47 -4.356 1.651 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.233 0.646 5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.806 0.674 4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.822 2.781 5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.283 3.153 4.336 1.00 0.00 H new ATOM 738 N TYR A 48 -3.355 -0.842 2.684 1.00 0.00 N ATOM 739 CA TYR A 48 -3.144 -2.234 2.170 1.00 0.00 C ATOM 740 C TYR A 48 -1.781 -2.752 2.628 1.00 0.00 C ATOM 741 O TYR A 48 -0.784 -2.066 2.541 1.00 0.00 O ATOM 742 CB TYR A 48 -3.194 -2.226 0.641 1.00 0.00 C ATOM 743 CG TYR A 48 -4.592 -1.875 0.184 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.661 -2.747 0.462 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.828 -0.676 -0.518 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.964 -2.424 0.038 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.130 -0.353 -0.943 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.198 -1.227 -0.665 1.00 0.00 C ATOM 749 OH TYR A 48 -8.475 -0.909 -1.080 1.00 0.00 O ATOM 0 H TYR A 48 -2.549 -0.223 2.594 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.928 -2.883 2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.479 -1.504 0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.907 -3.203 0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.482 -3.665 1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.009 -0.005 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.784 -3.094 0.252 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.310 0.565 -1.482 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.690 0.007 -0.805 1.00 0.00 H new ATOM 759 N ASN A 49 -1.724 -3.965 3.108 1.00 0.00 N ATOM 760 CA ASN A 49 -0.419 -4.522 3.557 1.00 0.00 C ATOM 761 C ASN A 49 0.392 -4.935 2.328 1.00 0.00 C ATOM 762 O ASN A 49 0.002 -5.808 1.579 1.00 0.00 O ATOM 763 CB ASN A 49 -0.660 -5.744 4.446 1.00 0.00 C ATOM 764 CG ASN A 49 0.685 -6.342 4.866 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.718 -5.964 4.351 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.716 -7.266 5.787 1.00 0.00 N ATOM 0 H ASN A 49 -2.523 -4.591 3.208 1.00 0.00 H new ATOM 0 HA ASN A 49 0.127 -3.769 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.234 -5.458 5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.249 -6.487 3.909 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.607 -7.670 6.074 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.151 -7.584 6.220 1.00 0.00 H new ATOM 773 N ALA A 50 1.511 -4.304 2.107 1.00 0.00 N ATOM 774 CA ALA A 50 2.341 -4.648 0.919 1.00 0.00 C ATOM 775 C ALA A 50 2.636 -6.150 0.900 1.00 0.00 C ATOM 776 O ALA A 50 2.698 -6.765 -0.146 1.00 0.00 O ATOM 777 CB ALA A 50 3.655 -3.869 0.979 1.00 0.00 C ATOM 0 H ALA A 50 1.887 -3.563 2.699 1.00 0.00 H new ATOM 0 HA ALA A 50 1.797 -4.383 0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.266 -4.118 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.444 -2.800 0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.193 -4.133 1.889 1.00 0.00 H new ATOM 783 N ASN A 51 2.819 -6.750 2.044 1.00 0.00 N ATOM 784 CA ASN A 51 3.117 -8.210 2.076 1.00 0.00 C ATOM 785 C ASN A 51 1.890 -8.996 1.606 1.00 0.00 C ATOM 786 O ASN A 51 1.987 -10.146 1.227 1.00 0.00 O ATOM 787 CB ASN A 51 3.470 -8.625 3.505 1.00 0.00 C ATOM 788 CG ASN A 51 4.701 -7.848 3.973 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.628 -6.659 4.215 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.838 -8.473 4.112 1.00 0.00 N ATOM 0 H ASN A 51 2.775 -6.294 2.955 1.00 0.00 H new ATOM 0 HA ASN A 51 3.957 -8.423 1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.629 -8.429 4.170 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.666 -9.696 3.546 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.665 -7.964 4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.900 -9.471 3.909 1.00 0.00 H new ATOM 797 N SER A 52 0.738 -8.384 1.627 1.00 0.00 N ATOM 798 CA SER A 52 -0.499 -9.092 1.180 1.00 0.00 C ATOM 799 C SER A 52 -0.696 -8.883 -0.326 1.00 0.00 C ATOM 800 O SER A 52 -1.479 -9.563 -0.958 1.00 0.00 O ATOM 801 CB SER A 52 -1.698 -8.530 1.940 1.00 0.00 C ATOM 802 OG SER A 52 -1.556 -8.824 3.324 1.00 0.00 O ATOM 0 H SER A 52 0.598 -7.422 1.935 1.00 0.00 H new ATOM 0 HA SER A 52 -0.406 -10.159 1.382 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.766 -7.452 1.790 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.622 -8.964 1.557 1.00 0.00 H new ATOM 0 HG SER A 52 -2.427 -9.075 3.696 1.00 0.00 H new ATOM 808 N LEU A 53 0.011 -7.948 -0.905 1.00 0.00 N ATOM 809 CA LEU A 53 -0.134 -7.699 -2.371 1.00 0.00 C ATOM 810 C LEU A 53 0.443 -8.898 -3.149 1.00 0.00 C ATOM 811 O LEU A 53 1.358 -9.536 -2.668 1.00 0.00 O ATOM 812 CB LEU A 53 0.659 -6.439 -2.745 1.00 0.00 C ATOM 813 CG LEU A 53 0.010 -5.185 -2.143 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.880 -3.968 -2.485 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.409 -4.981 -2.715 1.00 0.00 C ATOM 0 H LEU A 53 0.682 -7.346 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.187 -7.567 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.685 -6.530 -2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.707 -6.343 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.067 -5.304 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.430 -3.069 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.878 -4.105 -2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.951 -3.864 -3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.853 -4.087 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.352 -4.864 -3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.026 -5.847 -2.476 1.00 0.00 H new ATOM 827 N PRO A 54 -0.080 -9.177 -4.336 1.00 0.00 N ATOM 828 CA PRO A 54 0.437 -10.295 -5.149 1.00 0.00 C ATOM 829 C PRO A 54 1.940 -10.097 -5.404 1.00 0.00 C ATOM 830 O PRO A 54 2.622 -9.421 -4.660 1.00 0.00 O ATOM 831 CB PRO A 54 -0.375 -10.244 -6.467 1.00 0.00 C ATOM 832 CG PRO A 54 -1.336 -9.024 -6.375 1.00 0.00 C ATOM 833 CD PRO A 54 -1.201 -8.431 -4.956 1.00 0.00 C ATOM 0 HA PRO A 54 0.328 -11.262 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.291 -10.144 -7.324 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.938 -11.167 -6.607 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.081 -8.278 -7.128 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.364 -9.331 -6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.992 -7.362 -4.993 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.122 -8.556 -4.386 1.00 0.00 H new ATOM 841 N VAL A 55 2.458 -10.684 -6.451 1.00 0.00 N ATOM 842 CA VAL A 55 3.914 -10.536 -6.760 1.00 0.00 C ATOM 843 C VAL A 55 4.116 -9.427 -7.797 1.00 0.00 C ATOM 844 O VAL A 55 5.079 -8.689 -7.751 1.00 0.00 O ATOM 845 CB VAL A 55 4.441 -11.852 -7.328 1.00 0.00 C ATOM 846 CG1 VAL A 55 5.961 -11.768 -7.484 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.089 -12.996 -6.374 1.00 0.00 C ATOM 0 H VAL A 55 1.935 -11.262 -7.109 1.00 0.00 H new ATOM 0 HA VAL A 55 4.452 -10.280 -5.847 1.00 0.00 H new ATOM 0 HB VAL A 55 3.985 -12.036 -8.301 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.338 -12.707 -7.889 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.213 -10.953 -8.163 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.417 -11.584 -6.511 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.465 -13.936 -6.779 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.545 -12.812 -5.401 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.006 -13.056 -6.262 1.00 0.00 H new ATOM 857 N GLU A 56 3.221 -9.313 -8.740 1.00 0.00 N ATOM 858 CA GLU A 56 3.370 -8.261 -9.786 1.00 0.00 C ATOM 859 C GLU A 56 3.373 -6.873 -9.140 1.00 0.00 C ATOM 860 O GLU A 56 4.075 -5.980 -9.573 1.00 0.00 O ATOM 861 CB GLU A 56 2.205 -8.360 -10.775 1.00 0.00 C ATOM 862 CG GLU A 56 2.411 -9.571 -11.687 1.00 0.00 C ATOM 863 CD GLU A 56 3.487 -9.254 -12.727 1.00 0.00 C ATOM 864 OE1 GLU A 56 3.356 -8.242 -13.396 1.00 0.00 O ATOM 865 OE2 GLU A 56 4.422 -10.030 -12.838 1.00 0.00 O ATOM 0 H GLU A 56 2.394 -9.902 -8.832 1.00 0.00 H new ATOM 0 HA GLU A 56 4.313 -8.411 -10.311 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.263 -8.454 -10.235 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.141 -7.449 -11.371 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.707 -10.438 -11.096 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.475 -9.828 -12.184 1.00 0.00 H new ATOM 872 N ALA A 57 2.595 -6.678 -8.112 1.00 0.00 N ATOM 873 CA ALA A 57 2.562 -5.341 -7.456 1.00 0.00 C ATOM 874 C ALA A 57 3.790 -5.181 -6.558 1.00 0.00 C ATOM 875 O ALA A 57 4.272 -4.090 -6.340 1.00 0.00 O ATOM 876 CB ALA A 57 1.288 -5.221 -6.619 1.00 0.00 C ATOM 0 H ALA A 57 1.984 -7.382 -7.699 1.00 0.00 H new ATOM 0 HA ALA A 57 2.571 -4.559 -8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.260 -4.244 -6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.417 -5.332 -7.264 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.278 -6.001 -5.858 1.00 0.00 H new ATOM 882 N LYS A 58 4.304 -6.261 -6.039 1.00 0.00 N ATOM 883 CA LYS A 58 5.506 -6.169 -5.161 1.00 0.00 C ATOM 884 C LYS A 58 6.645 -5.498 -5.941 1.00 0.00 C ATOM 885 O LYS A 58 7.149 -4.460 -5.562 1.00 0.00 O ATOM 886 CB LYS A 58 5.931 -7.593 -4.741 1.00 0.00 C ATOM 887 CG LYS A 58 5.296 -7.972 -3.386 1.00 0.00 C ATOM 888 CD LYS A 58 6.214 -7.527 -2.229 1.00 0.00 C ATOM 889 CE LYS A 58 5.389 -7.297 -0.961 1.00 0.00 C ATOM 890 NZ LYS A 58 4.776 -5.942 -1.020 1.00 0.00 N ATOM 0 H LYS A 58 3.944 -7.204 -6.184 1.00 0.00 H new ATOM 0 HA LYS A 58 5.278 -5.580 -4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.627 -8.309 -5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.017 -7.647 -4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.319 -7.499 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.135 -9.049 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.974 -8.286 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.738 -6.611 -2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.613 -8.058 -0.874 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.023 -7.385 -0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.093 -5.382 -0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.066 -5.468 -1.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.740 -6.029 -1.000 1.00 0.00 H new ATOM 904 N ALA A 59 7.056 -6.097 -7.025 1.00 0.00 N ATOM 905 CA ALA A 59 8.163 -5.515 -7.831 1.00 0.00 C ATOM 906 C ALA A 59 7.842 -4.062 -8.185 1.00 0.00 C ATOM 907 O ALA A 59 8.644 -3.170 -7.984 1.00 0.00 O ATOM 908 CB ALA A 59 8.326 -6.326 -9.119 1.00 0.00 C ATOM 0 H ALA A 59 6.670 -6.969 -7.388 1.00 0.00 H new ATOM 0 HA ALA A 59 9.086 -5.547 -7.252 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.136 -5.904 -9.714 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.559 -7.361 -8.870 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.399 -6.291 -9.691 1.00 0.00 H new ATOM 914 N ALA A 60 6.678 -3.815 -8.718 1.00 0.00 N ATOM 915 CA ALA A 60 6.315 -2.421 -9.096 1.00 0.00 C ATOM 916 C ALA A 60 6.231 -1.544 -7.846 1.00 0.00 C ATOM 917 O ALA A 60 6.459 -0.352 -7.902 1.00 0.00 O ATOM 918 CB ALA A 60 4.963 -2.424 -9.810 1.00 0.00 C ATOM 0 H ALA A 60 5.963 -4.517 -8.908 1.00 0.00 H new ATOM 0 HA ALA A 60 7.080 -2.020 -9.761 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.696 -1.404 -10.087 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.027 -3.039 -10.707 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.201 -2.831 -9.145 1.00 0.00 H new ATOM 924 N LEU A 61 5.908 -2.114 -6.719 1.00 0.00 N ATOM 925 CA LEU A 61 5.816 -1.292 -5.481 1.00 0.00 C ATOM 926 C LEU A 61 7.198 -0.718 -5.160 1.00 0.00 C ATOM 927 O LEU A 61 7.337 0.441 -4.827 1.00 0.00 O ATOM 928 CB LEU A 61 5.327 -2.160 -4.312 1.00 0.00 C ATOM 929 CG LEU A 61 5.217 -1.318 -3.030 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.228 -0.155 -3.233 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.727 -2.216 -1.890 1.00 0.00 C ATOM 0 H LEU A 61 5.705 -3.107 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 61 5.107 -0.478 -5.634 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.357 -2.594 -4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.017 -2.989 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 61 6.195 -0.902 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.162 0.431 -2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.577 0.482 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.244 -0.553 -3.481 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.645 -1.630 -0.975 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.751 -2.628 -2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.436 -3.030 -1.737 1.00 0.00 H new