USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 468 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 16 ASN : amide:sc= -0.236 K(o=-1.3,f=-2.7) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.08 K(o=-1.3,f=-5!) USER MOD Set 2.1: B 3 GLN :FLIP amide:sc= -1.12 F(o=-2.4!,f=-1.1) USER MOD Set 2.2: B 7 LYS NZ :NH3+ 165:sc= -0.0318 (180deg=0) USER MOD Set 3.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLU N :NH3+ 137:sc= 0.0271 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0014) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0773 F(o=-1.8!,f=-0.077) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 25 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.6!) USER MOD Single : B 1 GLU N :NH3+ -147:sc= -2.94! (180deg=-3.76!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : B 13 LYS NZ :NH3+ 162:sc= 1.11 (180deg=0.91) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -158:sc= 0.708 (180deg=-0.0676) USER MOD Single : B 21 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : B 22 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.168) USER MOD Single : B 24 GLN :FLIP amide:sc= -0.221 F(o=-1.8!,f=-0.22) USER MOD Single : B 28 HIS :FLIP no HD1:sc= -2.73! C(o=-4!,f=-2.7!) USER MOD Single : B 29 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0139) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.711 -0.563 -5.463 1.00 0.00 N ATOM 8 CA GLU A 1 -20.239 -1.721 -4.755 1.00 0.00 C ATOM 9 C GLU A 1 -19.286 -2.154 -3.651 1.00 0.00 C ATOM 10 O GLU A 1 -18.068 -2.078 -3.815 1.00 0.00 O ATOM 11 CB GLU A 1 -20.467 -2.876 -5.726 1.00 0.00 C ATOM 12 CG GLU A 1 -21.045 -4.118 -5.082 1.00 0.00 C ATOM 13 CD GLU A 1 -21.388 -5.173 -6.105 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.387 -4.996 -6.835 1.00 0.00 O ATOM 15 OE2 GLU A 1 -20.642 -6.166 -6.204 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.849 -0.689 -6.486 1.00 0.00 H new ATOM 0 H2 GLU A 1 -20.210 0.293 -5.149 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.696 -0.466 -5.260 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.192 -1.442 -4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.138 -2.544 -6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.519 -3.132 -6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.329 -4.524 -4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.940 -3.853 -4.520 1.00 0.00 H new ATOM 22 N VAL A 2 -19.844 -2.614 -2.538 1.00 0.00 N ATOM 23 CA VAL A 2 -19.049 -3.066 -1.403 1.00 0.00 C ATOM 24 C VAL A 2 -18.078 -4.176 -1.814 1.00 0.00 C ATOM 25 O VAL A 2 -16.900 -4.130 -1.477 1.00 0.00 O ATOM 26 CB VAL A 2 -19.943 -3.583 -0.254 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.104 -3.944 0.962 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.005 -2.560 0.115 1.00 0.00 C ATOM 0 H VAL A 2 -20.852 -2.684 -2.397 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.484 -2.202 -1.053 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.448 -4.484 -0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.754 -4.306 1.758 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.391 -4.724 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.564 -3.062 1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.620 -2.950 0.926 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.524 -1.636 0.436 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.634 -2.359 -0.752 1.00 0.00 H new ATOM 38 N ALA A 3 -18.582 -5.168 -2.545 1.00 0.00 N ATOM 39 CA ALA A 3 -17.758 -6.290 -2.989 1.00 0.00 C ATOM 40 C ALA A 3 -16.619 -5.826 -3.882 1.00 0.00 C ATOM 41 O ALA A 3 -15.488 -6.302 -3.765 1.00 0.00 O ATOM 42 CB ALA A 3 -18.605 -7.315 -3.721 1.00 0.00 C ATOM 0 H ALA A 3 -19.556 -5.218 -2.842 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.326 -6.751 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.975 -8.143 -4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.382 -7.689 -3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.068 -6.850 -4.591 1.00 0.00 H new ATOM 48 N GLN A 4 -16.926 -4.889 -4.767 1.00 0.00 N ATOM 49 CA GLN A 4 -15.936 -4.346 -5.681 1.00 0.00 C ATOM 50 C GLN A 4 -14.881 -3.587 -4.896 1.00 0.00 C ATOM 51 O GLN A 4 -13.680 -3.778 -5.090 1.00 0.00 O ATOM 52 CB GLN A 4 -16.597 -3.400 -6.679 1.00 0.00 C ATOM 53 CG GLN A 4 -17.815 -3.986 -7.381 1.00 0.00 C ATOM 54 CD GLN A 4 -17.527 -5.299 -8.077 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.591 -5.403 -8.869 1.00 0.00 O ATOM 56 NE2 GLN A 4 -18.342 -6.307 -7.804 1.00 0.00 N ATOM 0 H GLN A 4 -17.858 -4.488 -4.870 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.473 -5.170 -6.224 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.895 -2.490 -6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.862 -3.111 -7.431 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.610 -4.136 -6.651 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.185 -3.268 -8.113 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -19.107 -6.180 -7.141 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -18.205 -7.211 -8.257 1.00 0.00 H new ATOM 65 N LEU A 5 -15.351 -2.731 -4.002 1.00 0.00 N ATOM 66 CA LEU A 5 -14.484 -1.928 -3.161 1.00 0.00 C ATOM 67 C LEU A 5 -13.600 -2.809 -2.288 1.00 0.00 C ATOM 68 O LEU A 5 -12.429 -2.509 -2.093 1.00 0.00 O ATOM 69 CB LEU A 5 -15.326 -0.991 -2.306 1.00 0.00 C ATOM 70 CG LEU A 5 -16.002 0.149 -3.070 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.923 0.929 -2.150 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.959 1.071 -3.690 1.00 0.00 C ATOM 0 H LEU A 5 -16.346 -2.575 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.829 -1.334 -3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.095 -1.576 -1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.691 -0.562 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.600 -0.281 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.396 1.737 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.690 0.264 -1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.345 1.348 -1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.459 1.876 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.334 1.495 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.336 0.503 -4.381 1.00 0.00 H new ATOM 84 N GLU A 6 -14.159 -3.908 -1.789 1.00 0.00 N ATOM 85 CA GLU A 6 -13.400 -4.844 -0.966 1.00 0.00 C ATOM 86 C GLU A 6 -12.226 -5.396 -1.761 1.00 0.00 C ATOM 87 O GLU A 6 -11.108 -5.491 -1.251 1.00 0.00 O ATOM 88 CB GLU A 6 -14.290 -5.998 -0.495 1.00 0.00 C ATOM 89 CG GLU A 6 -15.261 -5.624 0.614 1.00 0.00 C ATOM 90 CD GLU A 6 -14.584 -5.462 1.962 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.363 -5.704 2.059 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.278 -5.119 2.942 1.00 0.00 O ATOM 0 H GLU A 6 -15.133 -4.172 -1.940 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.030 -4.310 -0.091 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.856 -6.376 -1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.655 -6.813 -0.147 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.764 -4.693 0.351 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.031 -6.392 0.690 1.00 0.00 H new ATOM 99 N LYS A 7 -12.480 -5.737 -3.023 1.00 0.00 N ATOM 100 CA LYS A 7 -11.435 -6.261 -3.897 1.00 0.00 C ATOM 101 C LYS A 7 -10.426 -5.172 -4.229 1.00 0.00 C ATOM 102 O LYS A 7 -9.235 -5.441 -4.378 1.00 0.00 O ATOM 103 CB LYS A 7 -12.037 -6.835 -5.180 1.00 0.00 C ATOM 104 CG LYS A 7 -12.806 -8.125 -4.958 1.00 0.00 C ATOM 105 CD LYS A 7 -13.317 -8.704 -6.266 1.00 0.00 C ATOM 106 CE LYS A 7 -14.040 -10.020 -6.036 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.516 -10.623 -7.307 1.00 0.00 N ATOM 0 H LYS A 7 -13.398 -5.660 -3.461 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.922 -7.065 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.703 -6.095 -5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.238 -7.016 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.162 -8.853 -4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.646 -7.938 -4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.992 -7.993 -6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.482 -8.859 -6.950 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.371 -10.718 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.889 -9.856 -5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.004 -11.519 -7.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.174 -9.969 -7.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.704 -10.804 -7.931 1.00 0.00 H new ATOM 121 N GLU A 8 -10.908 -3.940 -4.323 1.00 0.00 N ATOM 122 CA GLU A 8 -10.056 -2.799 -4.615 1.00 0.00 C ATOM 123 C GLU A 8 -9.154 -2.519 -3.414 1.00 0.00 C ATOM 124 O GLU A 8 -7.950 -2.295 -3.559 1.00 0.00 O ATOM 125 CB GLU A 8 -10.923 -1.578 -4.930 1.00 0.00 C ATOM 126 CG GLU A 8 -10.139 -0.329 -5.286 1.00 0.00 C ATOM 127 CD GLU A 8 -9.608 -0.346 -6.704 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.423 -0.358 -7.647 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.374 -0.324 -6.882 1.00 0.00 O ATOM 0 H GLU A 8 -11.893 -3.706 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.432 -3.017 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.588 -1.823 -5.758 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.554 -1.363 -4.068 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.778 0.544 -5.154 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.305 -0.221 -4.593 1.00 0.00 H new ATOM 136 N VAL A 9 -9.745 -2.560 -2.222 1.00 0.00 N ATOM 137 CA VAL A 9 -9.004 -2.340 -0.990 1.00 0.00 C ATOM 138 C VAL A 9 -7.972 -3.442 -0.816 1.00 0.00 C ATOM 139 O VAL A 9 -6.810 -3.176 -0.520 1.00 0.00 O ATOM 140 CB VAL A 9 -9.943 -2.288 0.245 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.143 -2.312 1.540 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.814 -1.042 0.200 1.00 0.00 C ATOM 0 H VAL A 9 -10.739 -2.745 -2.087 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.505 -1.374 -1.062 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.582 -3.170 0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.825 -2.275 2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.554 -3.228 1.587 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.476 -1.450 1.572 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.466 -1.022 1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.180 -0.155 0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.421 -1.055 -0.705 1.00 0.00 H new ATOM 152 N ALA A 10 -8.406 -4.675 -1.032 1.00 0.00 N ATOM 153 CA ALA A 10 -7.526 -5.832 -0.923 1.00 0.00 C ATOM 154 C ALA A 10 -6.444 -5.798 -1.997 1.00 0.00 C ATOM 155 O ALA A 10 -5.348 -6.323 -1.802 1.00 0.00 O ATOM 156 CB ALA A 10 -8.329 -7.119 -1.021 1.00 0.00 C ATOM 0 H ALA A 10 -9.368 -4.902 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.038 -5.797 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.658 -7.974 -0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.062 -7.153 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.844 -7.154 -1.981 1.00 0.00 H new ATOM 162 N GLN A 11 -6.754 -5.164 -3.123 1.00 0.00 N ATOM 163 CA GLN A 11 -5.810 -5.046 -4.220 1.00 0.00 C ATOM 164 C GLN A 11 -4.667 -4.146 -3.791 1.00 0.00 C ATOM 165 O GLN A 11 -3.491 -4.477 -3.948 1.00 0.00 O ATOM 166 CB GLN A 11 -6.492 -4.450 -5.456 1.00 0.00 C ATOM 167 CG GLN A 11 -5.735 -4.702 -6.748 1.00 0.00 C ATOM 168 CD GLN A 11 -5.799 -6.150 -7.206 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.695 -6.934 -6.620 1.00 0.00 O flip ATOM 170 NE2 GLN A 11 -5.056 -6.558 -8.096 1.00 0.00 N flip ATOM 0 H GLN A 11 -7.657 -4.723 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.434 -6.037 -4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.495 -4.868 -5.545 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.606 -3.375 -5.315 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.142 -4.062 -7.531 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.692 -4.416 -6.612 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.379 -5.927 -8.524 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.117 -7.528 -8.406 1.00 0.00 H new ATOM 179 N ALA A 12 -5.035 -3.004 -3.232 1.00 0.00 N ATOM 180 CA ALA A 12 -4.062 -2.041 -2.761 1.00 0.00 C ATOM 181 C ALA A 12 -3.335 -2.571 -1.539 1.00 0.00 C ATOM 182 O ALA A 12 -2.117 -2.459 -1.448 1.00 0.00 O ATOM 183 CB ALA A 12 -4.727 -0.714 -2.451 1.00 0.00 C ATOM 0 H ALA A 12 -6.006 -2.724 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.331 -1.880 -3.553 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.978 -0.005 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.200 -0.324 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.482 -0.857 -1.678 1.00 0.00 H new ATOM 189 N GLU A 13 -4.092 -3.160 -0.613 1.00 0.00 N ATOM 190 CA GLU A 13 -3.535 -3.726 0.610 1.00 0.00 C ATOM 191 C GLU A 13 -2.441 -4.737 0.303 1.00 0.00 C ATOM 192 O GLU A 13 -1.397 -4.733 0.947 1.00 0.00 O ATOM 193 CB GLU A 13 -4.637 -4.399 1.434 1.00 0.00 C ATOM 194 CG GLU A 13 -5.364 -3.465 2.389 1.00 0.00 C ATOM 195 CD GLU A 13 -4.552 -3.150 3.631 1.00 0.00 C ATOM 196 OE1 GLU A 13 -4.085 -4.100 4.297 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.401 -1.957 3.967 1.00 0.00 O ATOM 0 H GLU A 13 -5.104 -3.257 -0.691 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.099 -2.908 1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.364 -4.842 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.198 -5.216 2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.603 -2.536 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.310 -3.918 2.684 1.00 0.00 H new ATOM 204 N ALA A 14 -2.684 -5.597 -0.683 1.00 0.00 N ATOM 205 CA ALA A 14 -1.710 -6.610 -1.067 1.00 0.00 C ATOM 206 C ALA A 14 -0.392 -5.965 -1.467 1.00 0.00 C ATOM 207 O ALA A 14 0.663 -6.308 -0.930 1.00 0.00 O ATOM 208 CB ALA A 14 -2.243 -7.469 -2.202 1.00 0.00 C ATOM 0 H ALA A 14 -3.546 -5.611 -1.228 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.533 -7.251 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.499 -8.218 -2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.159 -7.966 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.454 -6.840 -3.067 1.00 0.00 H new ATOM 214 N GLU A 15 -0.456 -5.017 -2.396 1.00 0.00 N ATOM 215 CA GLU A 15 0.744 -4.325 -2.834 1.00 0.00 C ATOM 216 C GLU A 15 1.342 -3.538 -1.686 1.00 0.00 C ATOM 217 O GLU A 15 2.530 -3.633 -1.421 1.00 0.00 O ATOM 218 CB GLU A 15 0.458 -3.362 -3.982 1.00 0.00 C ATOM 219 CG GLU A 15 0.191 -4.032 -5.312 1.00 0.00 C ATOM 220 CD GLU A 15 0.062 -3.022 -6.433 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.674 -2.032 -6.260 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.700 -3.206 -7.490 1.00 0.00 O ATOM 0 H GLU A 15 -1.316 -4.715 -2.854 1.00 0.00 H new ATOM 0 HA GLU A 15 1.443 -5.087 -3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.404 -2.749 -3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.307 -2.687 -4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.001 -4.726 -5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.724 -4.621 -5.246 1.00 0.00 H new ATOM 229 N ASN A 16 0.498 -2.756 -1.017 1.00 0.00 N ATOM 230 CA ASN A 16 0.919 -1.923 0.103 1.00 0.00 C ATOM 231 C ASN A 16 1.691 -2.741 1.129 1.00 0.00 C ATOM 232 O ASN A 16 2.764 -2.339 1.586 1.00 0.00 O ATOM 233 CB ASN A 16 -0.306 -1.277 0.757 1.00 0.00 C ATOM 234 CG ASN A 16 0.045 -0.105 1.651 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.751 -0.256 2.641 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.462 1.073 1.312 1.00 0.00 N ATOM 0 H ASN A 16 -0.495 -2.683 -1.237 1.00 0.00 H new ATOM 0 HA ASN A 16 1.580 -1.143 -0.275 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.990 -0.940 -0.021 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.835 -2.028 1.344 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.268 1.895 1.884 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.045 1.157 0.480 1.00 0.00 H new ATOM 243 N TYR A 17 1.142 -3.902 1.460 1.00 0.00 N ATOM 244 CA TYR A 17 1.760 -4.815 2.409 1.00 0.00 C ATOM 245 C TYR A 17 3.174 -5.160 1.961 1.00 0.00 C ATOM 246 O TYR A 17 4.113 -5.157 2.756 1.00 0.00 O ATOM 247 CB TYR A 17 0.929 -6.100 2.518 1.00 0.00 C ATOM 248 CG TYR A 17 1.430 -7.064 3.572 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.510 -6.687 4.906 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.819 -8.352 3.228 1.00 0.00 C ATOM 251 CE1 TYR A 17 1.970 -7.565 5.867 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.279 -9.236 4.185 1.00 0.00 C ATOM 253 CZ TYR A 17 2.352 -8.838 5.502 1.00 0.00 C ATOM 254 OH TYR A 17 2.811 -9.717 6.460 1.00 0.00 O ATOM 0 H TYR A 17 0.257 -4.236 1.078 1.00 0.00 H new ATOM 0 HA TYR A 17 1.802 -4.329 3.384 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.104 -5.835 2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.926 -6.603 1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.208 -5.692 5.196 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.761 -8.667 2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.030 -7.256 6.900 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.580 -10.234 3.902 1.00 0.00 H new ATOM 0 HH TYR A 17 3.038 -10.572 6.038 1.00 0.00 H new ATOM 264 N GLN A 18 3.311 -5.444 0.672 1.00 0.00 N ATOM 265 CA GLN A 18 4.600 -5.790 0.090 1.00 0.00 C ATOM 266 C GLN A 18 5.522 -4.576 0.043 1.00 0.00 C ATOM 267 O GLN A 18 6.712 -4.677 0.341 1.00 0.00 O ATOM 268 CB GLN A 18 4.411 -6.338 -1.326 1.00 0.00 C ATOM 269 CG GLN A 18 3.541 -7.582 -1.397 1.00 0.00 C ATOM 270 CD GLN A 18 3.380 -8.090 -2.816 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.854 -7.391 -3.687 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.835 -9.308 -3.061 1.00 0.00 N ATOM 0 H GLN A 18 2.538 -5.441 0.006 1.00 0.00 H new ATOM 0 HA GLN A 18 5.057 -6.554 0.719 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.968 -5.561 -1.949 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.389 -6.567 -1.750 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.981 -8.366 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.559 -7.360 -0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.263 -9.853 -2.312 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.758 -9.702 -3.999 1.00 0.00 H new ATOM 281 N LEU A 19 4.962 -3.437 -0.347 1.00 0.00 N ATOM 282 CA LEU A 19 5.723 -2.198 -0.457 1.00 0.00 C ATOM 283 C LEU A 19 6.359 -1.818 0.875 1.00 0.00 C ATOM 284 O LEU A 19 7.560 -1.571 0.942 1.00 0.00 O ATOM 285 CB LEU A 19 4.834 -1.046 -0.935 1.00 0.00 C ATOM 286 CG LEU A 19 3.957 -1.323 -2.160 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.218 -0.065 -2.572 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.773 -1.864 -3.321 1.00 0.00 C ATOM 0 H LEU A 19 3.977 -3.346 -0.594 1.00 0.00 H new ATOM 0 HA LEU A 19 6.511 -2.373 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.185 -0.751 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.473 -0.192 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 19 3.230 -2.087 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.599 -0.276 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.586 0.271 -1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.938 0.715 -2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.117 -2.049 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.534 -1.136 -3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.254 -2.796 -3.025 1.00 0.00 H new ATOM 300 N GLU A 20 5.550 -1.764 1.930 1.00 0.00 N ATOM 301 CA GLU A 20 6.042 -1.395 3.255 1.00 0.00 C ATOM 302 C GLU A 20 7.112 -2.363 3.749 1.00 0.00 C ATOM 303 O GLU A 20 8.122 -1.939 4.315 1.00 0.00 O ATOM 304 CB GLU A 20 4.895 -1.319 4.263 1.00 0.00 C ATOM 305 CG GLU A 20 3.943 -0.156 4.026 1.00 0.00 C ATOM 306 CD GLU A 20 3.078 0.137 5.237 1.00 0.00 C ATOM 307 OE1 GLU A 20 3.221 -0.567 6.256 1.00 0.00 O ATOM 308 OE2 GLU A 20 2.271 1.090 5.187 1.00 0.00 O ATOM 0 H GLU A 20 4.552 -1.971 1.894 1.00 0.00 H new ATOM 0 HA GLU A 20 6.496 -0.408 3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.331 -2.251 4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.311 -1.236 5.267 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.517 0.734 3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.304 -0.381 3.172 1.00 0.00 H new ATOM 315 N GLN A 21 6.899 -3.655 3.525 1.00 0.00 N ATOM 316 CA GLN A 21 7.867 -4.663 3.944 1.00 0.00 C ATOM 317 C GLN A 21 9.173 -4.492 3.179 1.00 0.00 C ATOM 318 O GLN A 21 10.257 -4.563 3.760 1.00 0.00 O ATOM 319 CB GLN A 21 7.317 -6.074 3.734 1.00 0.00 C ATOM 320 CG GLN A 21 6.161 -6.413 4.654 1.00 0.00 C ATOM 321 CD GLN A 21 5.730 -7.860 4.534 1.00 0.00 C ATOM 322 OE1 GLN A 21 5.369 -8.328 3.456 1.00 0.00 O ATOM 323 NE2 GLN A 21 5.763 -8.577 5.646 1.00 0.00 N ATOM 0 H GLN A 21 6.071 -4.027 3.059 1.00 0.00 H new ATOM 0 HA GLN A 21 8.057 -4.525 5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.991 -6.178 2.699 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.119 -6.795 3.890 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.449 -6.207 5.685 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.315 -5.765 4.424 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.069 -8.149 6.520 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.482 -9.557 5.629 1.00 0.00 H new ATOM 332 N GLU A 22 9.057 -4.248 1.878 1.00 0.00 N ATOM 333 CA GLU A 22 10.216 -4.045 1.027 1.00 0.00 C ATOM 334 C GLU A 22 10.957 -2.784 1.456 1.00 0.00 C ATOM 335 O GLU A 22 12.179 -2.786 1.580 1.00 0.00 O ATOM 336 CB GLU A 22 9.778 -3.919 -0.432 1.00 0.00 C ATOM 337 CG GLU A 22 10.928 -3.956 -1.418 1.00 0.00 C ATOM 338 CD GLU A 22 11.479 -5.348 -1.611 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.769 -6.194 -2.191 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.618 -5.610 -1.176 1.00 0.00 O ATOM 0 H GLU A 22 8.163 -4.186 1.390 1.00 0.00 H new ATOM 0 HA GLU A 22 10.882 -4.902 1.124 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.085 -4.727 -0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.232 -2.984 -0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.592 -3.565 -2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.724 -3.299 -1.068 1.00 0.00 H new ATOM 347 N VAL A 23 10.203 -1.714 1.703 1.00 0.00 N ATOM 348 CA VAL A 23 10.786 -0.453 2.142 1.00 0.00 C ATOM 349 C VAL A 23 11.577 -0.659 3.426 1.00 0.00 C ATOM 350 O VAL A 23 12.715 -0.211 3.536 1.00 0.00 O ATOM 351 CB VAL A 23 9.707 0.637 2.356 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.267 1.814 3.143 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.167 1.115 1.018 1.00 0.00 C ATOM 0 H VAL A 23 9.188 -1.698 1.606 1.00 0.00 H new ATOM 0 HA VAL A 23 11.455 -0.109 1.353 1.00 0.00 H new ATOM 0 HB VAL A 23 8.893 0.197 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.488 2.564 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.612 1.469 4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.102 2.253 2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.409 1.881 1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.981 1.532 0.425 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.723 0.275 0.484 1.00 0.00 H new ATOM 363 N ALA A 24 10.979 -1.364 4.382 1.00 0.00 N ATOM 364 CA ALA A 24 11.644 -1.647 5.644 1.00 0.00 C ATOM 365 C ALA A 24 12.928 -2.420 5.399 1.00 0.00 C ATOM 366 O ALA A 24 13.974 -2.102 5.958 1.00 0.00 O ATOM 367 CB ALA A 24 10.730 -2.437 6.568 1.00 0.00 C ATOM 0 H ALA A 24 10.037 -1.748 4.305 1.00 0.00 H new ATOM 0 HA ALA A 24 11.886 -0.699 6.124 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.247 -2.638 7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.827 -1.860 6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.460 -3.380 6.093 1.00 0.00 H new ATOM 373 N GLN A 25 12.827 -3.430 4.545 1.00 0.00 N ATOM 374 CA GLN A 25 13.960 -4.269 4.191 1.00 0.00 C ATOM 375 C GLN A 25 15.078 -3.425 3.589 1.00 0.00 C ATOM 376 O GLN A 25 16.212 -3.442 4.073 1.00 0.00 O ATOM 377 CB GLN A 25 13.499 -5.344 3.196 1.00 0.00 C ATOM 378 CG GLN A 25 14.491 -6.479 2.969 1.00 0.00 C ATOM 379 CD GLN A 25 15.428 -6.250 1.793 1.00 0.00 C ATOM 380 OE1 GLN A 25 16.363 -5.452 1.856 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.174 -6.952 0.702 1.00 0.00 N ATOM 0 H GLN A 25 11.957 -3.689 4.079 1.00 0.00 H new ATOM 0 HA GLN A 25 14.349 -4.752 5.088 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.560 -5.768 3.551 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.291 -4.866 2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.084 -6.616 3.873 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.939 -7.405 2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.390 -7.604 0.686 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.762 -6.841 -0.124 1.00 0.00 H new ATOM 390 N LEU A 26 14.742 -2.689 2.537 1.00 0.00 N ATOM 391 CA LEU A 26 15.699 -1.836 1.846 1.00 0.00 C ATOM 392 C LEU A 26 16.315 -0.799 2.786 1.00 0.00 C ATOM 393 O LEU A 26 17.529 -0.637 2.817 1.00 0.00 O ATOM 394 CB LEU A 26 15.025 -1.143 0.661 1.00 0.00 C ATOM 395 CG LEU A 26 14.401 -2.086 -0.374 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.651 -1.298 -1.437 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.469 -2.958 -1.015 1.00 0.00 C ATOM 0 H LEU A 26 13.802 -2.667 2.141 1.00 0.00 H new ATOM 0 HA LEU A 26 16.507 -2.470 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.248 -0.481 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.762 -0.515 0.160 1.00 0.00 H new ATOM 0 HG LEU A 26 13.689 -2.732 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.216 -1.987 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.858 -0.717 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.341 -0.625 -1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.007 -3.621 -1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.205 -2.326 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.962 -3.554 -0.247 1.00 0.00 H new ATOM 409 N GLU A 27 15.479 -0.106 3.550 1.00 0.00 N ATOM 410 CA GLU A 27 15.954 0.912 4.492 1.00 0.00 C ATOM 411 C GLU A 27 16.893 0.313 5.535 1.00 0.00 C ATOM 412 O GLU A 27 17.914 0.903 5.891 1.00 0.00 O ATOM 413 CB GLU A 27 14.769 1.555 5.215 1.00 0.00 C ATOM 414 CG GLU A 27 13.959 2.511 4.359 1.00 0.00 C ATOM 415 CD GLU A 27 14.601 3.875 4.233 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.746 4.054 4.702 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.954 4.788 3.679 1.00 0.00 O ATOM 0 H GLU A 27 14.466 -0.227 3.539 1.00 0.00 H new ATOM 0 HA GLU A 27 16.497 1.661 3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.111 0.767 5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.139 2.092 6.088 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.831 2.082 3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.964 2.622 4.789 1.00 0.00 H new ATOM 483 N GLU B 1 -18.198 0.003 5.067 1.00 0.00 N ATOM 484 CA GLU B 1 -19.262 0.411 4.161 1.00 0.00 C ATOM 485 C GLU B 1 -18.696 0.980 2.866 1.00 0.00 C ATOM 486 O GLU B 1 -17.488 1.153 2.738 1.00 0.00 O ATOM 487 CB GLU B 1 -20.188 1.431 4.828 1.00 0.00 C ATOM 488 CG GLU B 1 -19.486 2.522 5.610 1.00 0.00 C ATOM 489 CD GLU B 1 -20.466 3.425 6.330 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.422 3.909 5.687 1.00 0.00 O ATOM 491 OE2 GLU B 1 -20.291 3.649 7.546 1.00 0.00 O ATOM 0 H1 GLU B 1 -18.509 -0.823 5.618 1.00 0.00 H new ATOM 0 H2 GLU B 1 -17.351 -0.246 4.518 1.00 0.00 H new ATOM 0 H3 GLU B 1 -17.973 0.786 5.714 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.844 -0.478 3.917 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.804 1.896 4.059 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -20.863 0.901 5.500 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -18.809 2.070 6.335 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -18.875 3.118 4.932 1.00 0.00 H new ATOM 498 N VAL B 2 -19.580 1.267 1.916 1.00 0.00 N ATOM 499 CA VAL B 2 -19.184 1.821 0.625 1.00 0.00 C ATOM 500 C VAL B 2 -18.364 3.091 0.812 1.00 0.00 C ATOM 501 O VAL B 2 -17.247 3.201 0.305 1.00 0.00 O ATOM 502 CB VAL B 2 -20.416 2.122 -0.264 1.00 0.00 C ATOM 503 CG1 VAL B 2 -20.034 2.971 -1.471 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.073 0.827 -0.721 1.00 0.00 C ATOM 0 H VAL B 2 -20.585 1.124 2.017 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.573 1.071 0.124 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.128 2.688 0.337 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.921 3.165 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.612 3.917 -1.132 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.296 2.439 -2.071 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.937 1.058 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.357 0.239 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.396 0.256 0.149 1.00 0.00 H new ATOM 514 N GLN B 3 -18.919 4.039 1.554 1.00 0.00 N ATOM 515 CA GLN B 3 -18.243 5.298 1.820 1.00 0.00 C ATOM 516 C GLN B 3 -16.938 5.034 2.561 1.00 0.00 C ATOM 517 O GLN B 3 -15.934 5.709 2.337 1.00 0.00 O ATOM 518 CB GLN B 3 -19.161 6.220 2.644 1.00 0.00 C ATOM 519 CG GLN B 3 -18.879 7.709 2.473 1.00 0.00 C ATOM 520 CD GLN B 3 -17.693 8.211 3.282 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.344 7.505 4.346 1.00 0.00 O flip ATOM 522 NE2 GLN B 3 -17.128 9.258 2.978 1.00 0.00 N flip ATOM 0 H GLN B 3 -19.840 3.958 1.984 1.00 0.00 H new ATOM 0 HA GLN B 3 -18.013 5.794 0.877 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.196 6.025 2.365 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.061 5.963 3.699 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.699 7.915 1.418 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -19.767 8.272 2.761 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.424 9.776 2.150 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -16.363 9.610 3.553 1.00 0.00 H new ATOM 531 N ALA B 4 -16.964 4.040 3.440 1.00 0.00 N ATOM 532 CA ALA B 4 -15.794 3.682 4.225 1.00 0.00 C ATOM 533 C ALA B 4 -14.671 3.114 3.361 1.00 0.00 C ATOM 534 O ALA B 4 -13.509 3.492 3.511 1.00 0.00 O ATOM 535 CB ALA B 4 -16.169 2.681 5.303 1.00 0.00 C ATOM 0 H ALA B 4 -17.787 3.467 3.626 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.425 4.598 4.687 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.283 2.422 5.883 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.919 3.119 5.962 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.575 1.782 4.839 1.00 0.00 H new ATOM 541 N LEU B 5 -15.023 2.186 2.483 1.00 0.00 N ATOM 542 CA LEU B 5 -14.052 1.534 1.617 1.00 0.00 C ATOM 543 C LEU B 5 -13.491 2.485 0.568 1.00 0.00 C ATOM 544 O LEU B 5 -12.311 2.410 0.240 1.00 0.00 O ATOM 545 CB LEU B 5 -14.687 0.318 0.941 1.00 0.00 C ATOM 546 CG LEU B 5 -15.140 -0.790 1.893 1.00 0.00 C ATOM 547 CD1 LEU B 5 -15.881 -1.879 1.136 1.00 0.00 C ATOM 548 CD2 LEU B 5 -13.950 -1.378 2.632 1.00 0.00 C ATOM 0 H LEU B 5 -15.982 1.866 2.351 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.219 1.211 2.242 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.548 0.652 0.361 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -13.970 -0.101 0.235 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.821 -0.353 2.623 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.194 -2.657 1.832 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.758 -1.452 0.650 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.223 -2.310 0.382 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.292 -2.165 3.305 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.246 -1.796 1.913 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.458 -0.596 3.209 1.00 0.00 H new ATOM 560 N LYS B 6 -14.323 3.377 0.041 1.00 0.00 N ATOM 561 CA LYS B 6 -13.863 4.327 -0.972 1.00 0.00 C ATOM 562 C LYS B 6 -12.748 5.205 -0.420 1.00 0.00 C ATOM 563 O LYS B 6 -11.776 5.505 -1.115 1.00 0.00 O ATOM 564 CB LYS B 6 -15.025 5.182 -1.471 1.00 0.00 C ATOM 565 CG LYS B 6 -16.045 4.393 -2.271 1.00 0.00 C ATOM 566 CD LYS B 6 -17.249 5.236 -2.648 1.00 0.00 C ATOM 567 CE LYS B 6 -16.888 6.301 -3.668 1.00 0.00 C ATOM 568 NZ LYS B 6 -18.074 7.096 -4.075 1.00 0.00 N ATOM 0 H LYS B 6 -15.308 3.464 0.293 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.465 3.763 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.521 5.644 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.634 5.990 -2.089 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.576 4.007 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.374 3.532 -1.690 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -18.031 4.594 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.656 5.710 -1.755 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.131 6.965 -3.249 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.447 5.829 -4.546 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.789 7.813 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.786 6.466 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.480 7.566 -3.241 1.00 0.00 H new ATOM 582 N LYS B 7 -12.875 5.593 0.840 1.00 0.00 N ATOM 583 CA LYS B 7 -11.853 6.406 1.483 1.00 0.00 C ATOM 584 C LYS B 7 -10.622 5.553 1.769 1.00 0.00 C ATOM 585 O LYS B 7 -9.489 6.035 1.703 1.00 0.00 O ATOM 586 CB LYS B 7 -12.393 7.051 2.765 1.00 0.00 C ATOM 587 CG LYS B 7 -13.075 8.394 2.526 1.00 0.00 C ATOM 588 CD LYS B 7 -14.254 8.275 1.569 1.00 0.00 C ATOM 589 CE LYS B 7 -14.757 9.640 1.125 1.00 0.00 C ATOM 590 NZ LYS B 7 -15.901 9.531 0.179 1.00 0.00 N ATOM 0 H LYS B 7 -13.670 5.360 1.435 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.567 7.214 0.809 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.103 6.370 3.235 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.571 7.189 3.468 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.420 8.799 3.477 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.351 9.101 2.122 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.957 7.695 0.695 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.063 7.729 2.054 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -15.062 10.216 1.999 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.944 10.189 0.650 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.374 10.454 0.098 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.552 9.238 -0.756 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -16.578 8.825 0.533 1.00 0.00 H new ATOM 604 N ARG B 8 -10.854 4.271 2.037 1.00 0.00 N ATOM 605 CA ARG B 8 -9.767 3.331 2.283 1.00 0.00 C ATOM 606 C ARG B 8 -8.944 3.172 1.014 1.00 0.00 C ATOM 607 O ARG B 8 -7.715 3.145 1.052 1.00 0.00 O ATOM 608 CB ARG B 8 -10.312 1.968 2.710 1.00 0.00 C ATOM 609 CG ARG B 8 -9.222 0.953 3.015 1.00 0.00 C ATOM 610 CD ARG B 8 -8.517 1.268 4.321 1.00 0.00 C ATOM 611 NE ARG B 8 -7.333 0.429 4.538 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.597 0.456 5.651 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.907 1.298 6.631 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.534 -0.331 5.771 1.00 0.00 N ATOM 0 H ARG B 8 -11.786 3.860 2.089 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.144 3.722 3.087 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.938 2.095 3.593 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -10.952 1.577 1.919 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.657 -0.045 3.067 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.496 0.942 2.202 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.221 2.317 4.326 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.213 1.129 5.148 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.056 -0.212 3.795 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.707 1.923 6.532 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.345 1.319 7.482 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.277 -0.960 5.010 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.975 -0.306 6.624 1.00 0.00 H new ATOM 628 N VAL B 9 -9.646 3.078 -0.111 1.00 0.00 N ATOM 629 CA VAL B 9 -9.013 2.933 -1.411 1.00 0.00 C ATOM 630 C VAL B 9 -8.088 4.106 -1.693 1.00 0.00 C ATOM 631 O VAL B 9 -6.913 3.916 -2.002 1.00 0.00 O ATOM 632 CB VAL B 9 -10.059 2.832 -2.540 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.384 2.846 -3.904 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.901 1.579 -2.375 1.00 0.00 C ATOM 0 H VAL B 9 -10.665 3.100 -0.144 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.434 2.010 -1.385 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.715 3.700 -2.476 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.141 2.774 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.826 3.774 -4.024 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.701 2.000 -3.981 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.634 1.524 -3.180 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.257 0.700 -2.410 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.418 1.612 -1.416 1.00 0.00 H new ATOM 644 N GLN B 10 -8.626 5.315 -1.583 1.00 0.00 N ATOM 645 CA GLN B 10 -7.852 6.529 -1.829 1.00 0.00 C ATOM 646 C GLN B 10 -6.643 6.621 -0.905 1.00 0.00 C ATOM 647 O GLN B 10 -5.550 6.994 -1.337 1.00 0.00 O ATOM 648 CB GLN B 10 -8.733 7.762 -1.653 1.00 0.00 C ATOM 649 CG GLN B 10 -9.833 7.870 -2.694 1.00 0.00 C ATOM 650 CD GLN B 10 -9.289 8.005 -4.104 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.502 8.907 -4.397 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.706 7.116 -4.988 1.00 0.00 N ATOM 0 H GLN B 10 -9.598 5.482 -1.324 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.489 6.486 -2.856 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.183 7.739 -0.661 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.109 8.655 -1.700 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.470 6.988 -2.637 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.461 8.732 -2.466 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.358 6.384 -4.706 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.376 7.162 -5.952 1.00 0.00 H new ATOM 661 N ALA B 11 -6.841 6.272 0.359 1.00 0.00 N ATOM 662 CA ALA B 11 -5.768 6.308 1.341 1.00 0.00 C ATOM 663 C ALA B 11 -4.685 5.304 0.979 1.00 0.00 C ATOM 664 O ALA B 11 -3.491 5.588 1.086 1.00 0.00 O ATOM 665 CB ALA B 11 -6.313 6.025 2.733 1.00 0.00 C ATOM 0 H ALA B 11 -7.739 5.960 0.729 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.329 7.306 1.339 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.498 6.056 3.456 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.057 6.778 2.993 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.775 5.038 2.749 1.00 0.00 H new ATOM 671 N LEU B 12 -5.120 4.133 0.536 1.00 0.00 N ATOM 672 CA LEU B 12 -4.213 3.073 0.139 1.00 0.00 C ATOM 673 C LEU B 12 -3.433 3.450 -1.109 1.00 0.00 C ATOM 674 O LEU B 12 -2.215 3.360 -1.120 1.00 0.00 O ATOM 675 CB LEU B 12 -4.979 1.778 -0.109 1.00 0.00 C ATOM 676 CG LEU B 12 -5.368 1.009 1.147 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.397 -0.063 0.820 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.130 0.387 1.770 1.00 0.00 C ATOM 0 H LEU B 12 -6.107 3.895 0.443 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.507 2.924 0.956 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.885 2.011 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.372 1.129 -0.740 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.815 1.700 1.861 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.663 -0.602 1.729 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.288 0.404 0.401 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.978 -0.760 0.094 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.412 -0.162 2.668 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.668 -0.296 1.057 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.421 1.172 2.032 1.00 0.00 H new ATOM 690 N LYS B 13 -4.136 3.871 -2.158 1.00 0.00 N ATOM 691 CA LYS B 13 -3.481 4.245 -3.414 1.00 0.00 C ATOM 692 C LYS B 13 -2.454 5.344 -3.176 1.00 0.00 C ATOM 693 O LYS B 13 -1.371 5.325 -3.756 1.00 0.00 O ATOM 694 CB LYS B 13 -4.496 4.709 -4.472 1.00 0.00 C ATOM 695 CG LYS B 13 -5.629 3.725 -4.762 1.00 0.00 C ATOM 696 CD LYS B 13 -5.189 2.279 -4.613 1.00 0.00 C ATOM 697 CE LYS B 13 -6.222 1.312 -5.173 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.363 1.416 -6.648 1.00 0.00 N ATOM 0 H LYS B 13 -5.152 3.962 -2.166 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.979 3.354 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -4.931 5.653 -4.145 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.963 4.908 -5.401 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -6.460 3.921 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -5.998 3.888 -5.775 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.239 2.134 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -5.018 2.058 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.940 0.293 -4.910 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.187 1.506 -4.705 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.829 0.561 -7.013 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -6.937 2.251 -6.884 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.422 1.509 -7.081 1.00 0.00 H new ATOM 712 N ALA B 14 -2.789 6.295 -2.307 1.00 0.00 N ATOM 713 CA ALA B 14 -1.875 7.387 -1.993 1.00 0.00 C ATOM 714 C ALA B 14 -0.617 6.850 -1.320 1.00 0.00 C ATOM 715 O ALA B 14 0.488 7.346 -1.549 1.00 0.00 O ATOM 716 CB ALA B 14 -2.559 8.415 -1.106 1.00 0.00 C ATOM 0 H ALA B 14 -3.680 6.331 -1.812 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.586 7.875 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.862 9.223 -0.881 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.430 8.819 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.876 7.941 -0.177 1.00 0.00 H new ATOM 722 N ARG B 15 -0.792 5.810 -0.518 1.00 0.00 N ATOM 723 CA ARG B 15 0.323 5.169 0.168 1.00 0.00 C ATOM 724 C ARG B 15 1.096 4.308 -0.808 1.00 0.00 C ATOM 725 O ARG B 15 2.323 4.321 -0.841 1.00 0.00 O ATOM 726 CB ARG B 15 -0.186 4.288 1.311 1.00 0.00 C ATOM 727 CG ARG B 15 -0.522 5.035 2.585 1.00 0.00 C ATOM 728 CD ARG B 15 0.730 5.570 3.252 1.00 0.00 C ATOM 729 NE ARG B 15 0.472 6.071 4.600 1.00 0.00 N ATOM 730 CZ ARG B 15 0.250 5.288 5.660 1.00 0.00 C ATOM 731 NH1 ARG B 15 0.304 3.967 5.548 1.00 0.00 N ATOM 732 NH2 ARG B 15 -0.009 5.823 6.841 1.00 0.00 N ATOM 0 H ARG B 15 -1.701 5.389 -0.325 1.00 0.00 H new ATOM 0 HA ARG B 15 0.970 5.946 0.574 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.075 3.756 0.973 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.570 3.536 1.536 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.198 5.860 2.359 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.048 4.371 3.271 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.480 4.780 3.298 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.149 6.372 2.643 1.00 0.00 H new ATOM 0 HE ARG B 15 0.461 7.081 4.741 1.00 0.00 H new ATOM 0 HH11 ARG B 15 0.517 3.540 4.646 1.00 0.00 H new ATOM 0 HH12 ARG B 15 0.133 3.379 6.363 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.040 6.837 6.946 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.178 5.222 7.647 1.00 0.00 H new ATOM 746 N ASN B 16 0.348 3.566 -1.600 1.00 0.00 N ATOM 747 CA ASN B 16 0.895 2.674 -2.598 1.00 0.00 C ATOM 748 C ASN B 16 1.761 3.435 -3.581 1.00 0.00 C ATOM 749 O ASN B 16 2.877 3.026 -3.882 1.00 0.00 O ATOM 750 CB ASN B 16 -0.252 1.967 -3.323 1.00 0.00 C ATOM 751 CG ASN B 16 -0.742 0.742 -2.576 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.160 0.826 -1.424 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.708 -0.402 -3.229 1.00 0.00 N ATOM 0 H ASN B 16 -0.671 3.567 -1.566 1.00 0.00 H new ATOM 0 HA ASN B 16 1.524 1.931 -2.109 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.080 2.664 -3.454 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.078 1.673 -4.319 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.036 -1.256 -2.778 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.354 -0.433 -4.185 1.00 0.00 H new ATOM 760 N TYR B 17 1.244 4.549 -4.068 1.00 0.00 N ATOM 761 CA TYR B 17 1.963 5.381 -5.017 1.00 0.00 C ATOM 762 C TYR B 17 3.289 5.858 -4.421 1.00 0.00 C ATOM 763 O TYR B 17 4.336 5.791 -5.071 1.00 0.00 O ATOM 764 CB TYR B 17 1.092 6.576 -5.406 1.00 0.00 C ATOM 765 CG TYR B 17 1.464 7.208 -6.730 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.678 7.857 -6.903 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.597 7.141 -7.810 1.00 0.00 C ATOM 768 CE1 TYR B 17 3.016 8.428 -8.114 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.926 7.710 -9.025 1.00 0.00 C ATOM 770 CZ TYR B 17 2.137 8.349 -9.174 1.00 0.00 C ATOM 771 OH TYR B 17 2.470 8.912 -10.385 1.00 0.00 O ATOM 0 H TYR B 17 0.320 4.901 -3.819 1.00 0.00 H new ATOM 0 HA TYR B 17 2.187 4.793 -5.907 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.051 6.255 -5.449 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.160 7.332 -4.623 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.370 7.917 -6.076 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.351 6.636 -7.699 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.963 8.934 -8.230 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.237 7.654 -9.854 1.00 0.00 H new ATOM 0 HH TYR B 17 1.742 8.767 -11.025 1.00 0.00 H new ATOM 781 N ALA B 18 3.240 6.329 -3.179 1.00 0.00 N ATOM 782 CA ALA B 18 4.434 6.813 -2.499 1.00 0.00 C ATOM 783 C ALA B 18 5.410 5.674 -2.215 1.00 0.00 C ATOM 784 O ALA B 18 6.610 5.792 -2.472 1.00 0.00 O ATOM 785 CB ALA B 18 4.053 7.516 -1.204 1.00 0.00 C ATOM 0 H ALA B 18 2.386 6.385 -2.624 1.00 0.00 H new ATOM 0 HA ALA B 18 4.931 7.525 -3.158 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.954 7.873 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.402 8.362 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.530 6.817 -0.551 1.00 0.00 H new ATOM 791 N ALA B 19 4.888 4.578 -1.680 1.00 0.00 N ATOM 792 CA ALA B 19 5.703 3.421 -1.343 1.00 0.00 C ATOM 793 C ALA B 19 6.363 2.812 -2.579 1.00 0.00 C ATOM 794 O ALA B 19 7.521 2.411 -2.523 1.00 0.00 O ATOM 795 CB ALA B 19 4.869 2.386 -0.610 1.00 0.00 C ATOM 0 H ALA B 19 3.896 4.467 -1.469 1.00 0.00 H new ATOM 0 HA ALA B 19 6.503 3.758 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.491 1.525 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.473 2.821 0.307 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.044 2.067 -1.246 1.00 0.00 H new ATOM 801 N LYS B 20 5.634 2.751 -3.694 1.00 0.00 N ATOM 802 CA LYS B 20 6.183 2.192 -4.931 1.00 0.00 C ATOM 803 C LYS B 20 7.403 2.980 -5.393 1.00 0.00 C ATOM 804 O LYS B 20 8.380 2.402 -5.876 1.00 0.00 O ATOM 805 CB LYS B 20 5.122 2.146 -6.035 1.00 0.00 C ATOM 806 CG LYS B 20 4.103 1.038 -5.829 1.00 0.00 C ATOM 807 CD LYS B 20 3.020 1.044 -6.892 1.00 0.00 C ATOM 808 CE LYS B 20 2.044 -0.102 -6.671 1.00 0.00 C ATOM 809 NZ LYS B 20 0.962 -0.135 -7.687 1.00 0.00 N ATOM 0 H LYS B 20 4.671 3.078 -3.767 1.00 0.00 H new ATOM 0 HA LYS B 20 6.497 1.170 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.605 3.105 -6.076 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.613 2.007 -6.998 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.612 0.074 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.644 1.148 -4.846 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.485 1.994 -6.868 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.472 0.958 -7.880 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.587 -1.047 -6.694 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.603 -0.012 -5.678 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.147 -0.659 -7.309 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.672 0.837 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.308 -0.606 -8.547 1.00 0.00 H new ATOM 823 N GLN B 21 7.362 4.293 -5.216 1.00 0.00 N ATOM 824 CA GLN B 21 8.484 5.142 -5.594 1.00 0.00 C ATOM 825 C GLN B 21 9.597 5.015 -4.563 1.00 0.00 C ATOM 826 O GLN B 21 10.776 5.144 -4.889 1.00 0.00 O ATOM 827 CB GLN B 21 8.039 6.599 -5.741 1.00 0.00 C ATOM 828 CG GLN B 21 8.035 7.096 -7.182 1.00 0.00 C ATOM 829 CD GLN B 21 6.962 6.457 -8.054 1.00 0.00 C ATOM 830 OE1 GLN B 21 5.923 5.906 -7.441 1.00 0.00 O flip ATOM 831 NE2 GLN B 21 7.053 6.492 -9.284 1.00 0.00 N flip ATOM 0 H GLN B 21 6.568 4.792 -4.815 1.00 0.00 H new ATOM 0 HA GLN B 21 8.864 4.813 -6.561 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.037 6.707 -5.326 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.699 7.233 -5.149 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.893 8.177 -7.183 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.012 6.902 -7.625 1.00 0.00 H new ATOM 0 HE21 GLN B 21 7.866 6.924 -9.723 1.00 0.00 H new ATOM 0 HE22 GLN B 21 6.315 6.089 -9.862 1.00 0.00 H new ATOM 840 N LYS B 22 9.219 4.719 -3.327 1.00 0.00 N ATOM 841 CA LYS B 22 10.187 4.525 -2.260 1.00 0.00 C ATOM 842 C LYS B 22 10.964 3.248 -2.522 1.00 0.00 C ATOM 843 O LYS B 22 12.189 3.238 -2.478 1.00 0.00 O ATOM 844 CB LYS B 22 9.486 4.424 -0.902 1.00 0.00 C ATOM 845 CG LYS B 22 9.572 5.677 -0.046 1.00 0.00 C ATOM 846 CD LYS B 22 11.010 5.998 0.332 1.00 0.00 C ATOM 847 CE LYS B 22 11.079 6.894 1.559 1.00 0.00 C ATOM 848 NZ LYS B 22 10.186 8.076 1.438 1.00 0.00 N ATOM 0 H LYS B 22 8.247 4.608 -3.040 1.00 0.00 H new ATOM 0 HA LYS B 22 10.863 5.380 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.435 4.186 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.918 3.591 -0.347 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.141 6.519 -0.588 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.979 5.542 0.858 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.551 5.072 0.526 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.506 6.488 -0.506 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.802 6.320 2.443 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.106 7.229 1.706 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.386 8.743 2.210 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.352 8.544 0.524 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.194 7.769 1.495 1.00 0.00 H new ATOM 862 N VAL B 23 10.230 2.180 -2.815 1.00 0.00 N ATOM 863 CA VAL B 23 10.832 0.888 -3.105 1.00 0.00 C ATOM 864 C VAL B 23 11.845 1.007 -4.233 1.00 0.00 C ATOM 865 O VAL B 23 12.965 0.514 -4.124 1.00 0.00 O ATOM 866 CB VAL B 23 9.773 -0.158 -3.514 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.440 -1.459 -3.935 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.779 -0.402 -2.388 1.00 0.00 C ATOM 0 H VAL B 23 9.211 2.186 -2.857 1.00 0.00 H new ATOM 0 HA VAL B 23 11.324 0.560 -2.189 1.00 0.00 H new ATOM 0 HB VAL B 23 9.221 0.238 -4.367 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.677 -2.184 -4.220 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.098 -1.273 -4.784 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.024 -1.854 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.045 -1.143 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.308 -0.768 -1.508 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.270 0.531 -2.143 1.00 0.00 H new ATOM 878 N GLN B 24 11.444 1.656 -5.319 1.00 0.00 N ATOM 879 CA GLN B 24 12.327 1.811 -6.459 1.00 0.00 C ATOM 880 C GLN B 24 13.548 2.651 -6.102 1.00 0.00 C ATOM 881 O GLN B 24 14.660 2.321 -6.502 1.00 0.00 O ATOM 882 CB GLN B 24 11.589 2.404 -7.665 1.00 0.00 C ATOM 883 CG GLN B 24 11.411 3.906 -7.621 1.00 0.00 C ATOM 884 CD GLN B 24 10.954 4.484 -8.946 1.00 0.00 C ATOM 885 OE1 GLN B 24 10.771 3.627 -9.940 1.00 0.00 O flip ATOM 886 NE2 GLN B 24 10.782 5.694 -9.081 1.00 0.00 N flip ATOM 0 H GLN B 24 10.522 2.078 -5.431 1.00 0.00 H new ATOM 0 HA GLN B 24 12.673 0.816 -6.739 1.00 0.00 H new ATOM 0 HB2 GLN B 24 12.134 2.143 -8.572 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.607 1.937 -7.738 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.683 4.158 -6.850 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.354 4.371 -7.333 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.933 6.322 -8.291 1.00 0.00 H new ATOM 0 HE22 GLN B 24 10.488 6.070 -9.983 1.00 0.00 H new ATOM 895 N ALA B 25 13.347 3.716 -5.329 1.00 0.00 N ATOM 896 CA ALA B 25 14.456 4.579 -4.925 1.00 0.00 C ATOM 897 C ALA B 25 15.413 3.819 -4.043 1.00 0.00 C ATOM 898 O ALA B 25 16.621 3.850 -4.261 1.00 0.00 O ATOM 899 CB ALA B 25 13.945 5.821 -4.214 1.00 0.00 C ATOM 0 H ALA B 25 12.435 4.001 -4.972 1.00 0.00 H new ATOM 0 HA ALA B 25 14.987 4.899 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.789 6.447 -3.923 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.292 6.381 -4.883 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.388 5.528 -3.324 1.00 0.00 H new ATOM 905 N LEU B 26 14.869 3.114 -3.067 1.00 0.00 N ATOM 906 CA LEU B 26 15.680 2.318 -2.170 1.00 0.00 C ATOM 907 C LEU B 26 16.387 1.215 -2.956 1.00 0.00 C ATOM 908 O LEU B 26 17.492 0.797 -2.602 1.00 0.00 O ATOM 909 CB LEU B 26 14.814 1.725 -1.064 1.00 0.00 C ATOM 910 CG LEU B 26 14.073 2.742 -0.202 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.178 2.035 0.799 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.057 3.655 0.510 1.00 0.00 C ATOM 0 H LEU B 26 13.867 3.078 -2.877 1.00 0.00 H new ATOM 0 HA LEU B 26 16.434 2.954 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.083 1.055 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.446 1.116 -0.417 1.00 0.00 H new ATOM 0 HG LEU B 26 13.447 3.355 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.656 2.775 1.406 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.449 1.423 0.267 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.785 1.399 1.444 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.510 4.374 1.120 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.710 3.059 1.148 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.658 4.188 -0.227 1.00 0.00 H new ATOM 924 N ARG B 27 15.751 0.764 -4.043 1.00 0.00 N ATOM 925 CA ARG B 27 16.335 -0.263 -4.891 1.00 0.00 C ATOM 926 C ARG B 27 17.604 0.269 -5.546 1.00 0.00 C ATOM 927 O ARG B 27 18.636 -0.398 -5.525 1.00 0.00 O ATOM 928 CB ARG B 27 15.351 -0.744 -5.959 1.00 0.00 C ATOM 929 CG ARG B 27 14.979 -2.211 -5.821 1.00 0.00 C ATOM 930 CD ARG B 27 14.062 -2.443 -4.630 1.00 0.00 C ATOM 931 NE ARG B 27 13.856 -3.866 -4.345 1.00 0.00 N ATOM 932 CZ ARG B 27 13.251 -4.729 -5.168 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.720 -4.315 -6.314 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.154 -6.007 -4.828 1.00 0.00 N ATOM 0 H ARG B 27 14.837 1.096 -4.349 1.00 0.00 H new ATOM 0 HA ARG B 27 16.580 -1.119 -4.262 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.445 -0.141 -5.906 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.786 -0.579 -6.944 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.486 -2.550 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.884 -2.808 -5.707 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.485 -1.958 -3.751 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.098 -1.971 -4.821 1.00 0.00 H new ATOM 0 HE ARG B 27 14.199 -4.224 -3.454 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.772 -3.330 -6.574 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.261 -4.982 -6.934 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.540 -6.329 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG B 27 12.693 -6.668 -5.454 1.00 0.00 H new ATOM 948 N HIS B 28 17.545 1.480 -6.109 1.00 0.00 N ATOM 949 CA HIS B 28 18.713 2.065 -6.721 1.00 0.00 C ATOM 950 C HIS B 28 19.718 2.399 -5.667 1.00 0.00 C ATOM 951 O HIS B 28 20.894 2.045 -5.757 1.00 0.00 O ATOM 952 CB HIS B 28 18.454 3.388 -7.367 1.00 0.00 C ATOM 953 CG HIS B 28 17.126 3.654 -7.929 1.00 0.00 C ATOM 954 ND1 HIS B 28 16.298 4.623 -7.558 1.00 0.00 N flip ATOM 955 CD2 HIS B 28 16.539 2.998 -8.984 1.00 0.00 C flip ATOM 956 CE1 HIS B 28 15.170 4.608 -8.381 1.00 0.00 C flip ATOM 957 NE2 HIS B 28 15.368 3.606 -9.227 1.00 0.00 N flip ATOM 0 H HIS B 28 16.706 2.058 -6.147 1.00 0.00 H new ATOM 0 HA HIS B 28 19.039 1.327 -7.454 1.00 0.00 H new ATOM 0 HB2 HIS B 28 18.660 4.162 -6.627 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.182 3.511 -8.169 1.00 0.00 H new ATOM 0 HD2 HIS B 28 16.944 2.151 -9.518 1.00 0.00 H new ATOM 0 HE1 HIS B 28 14.318 5.271 -8.338 1.00 0.00 H new ATOM 0 HE2 HIS B 28 14.717 3.334 -9.964 1.00 0.00 H new ATOM 965 N LYS B 29 19.215 3.162 -4.699 1.00 0.00 N ATOM 966 CA LYS B 29 19.998 3.673 -3.604 1.00 0.00 C ATOM 967 C LYS B 29 20.914 2.598 -3.026 1.00 0.00 C ATOM 968 O LYS B 29 22.027 2.876 -2.576 1.00 0.00 O ATOM 969 CB LYS B 29 19.082 4.204 -2.500 1.00 0.00 C ATOM 970 CG LYS B 29 19.831 4.774 -1.308 1.00 0.00 C ATOM 971 CD LYS B 29 20.527 6.082 -1.644 1.00 0.00 C ATOM 972 CE LYS B 29 21.320 6.616 -0.457 1.00 0.00 C ATOM 973 NZ LYS B 29 22.547 5.814 -0.185 1.00 0.00 N ATOM 0 H LYS B 29 18.234 3.440 -4.664 1.00 0.00 H new ATOM 0 HA LYS B 29 20.615 4.484 -3.991 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.437 4.977 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.433 3.397 -2.159 1.00 0.00 H new ATOM 0 HG2 LYS B 29 19.134 4.935 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.569 4.049 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.196 5.932 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.786 6.821 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.601 7.652 -0.648 1.00 0.00 H new ATOM 0 HE3 LYS B 29 20.686 6.616 0.429 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 23.095 6.265 0.575 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 22.276 4.853 0.107 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 23.127 5.764 -1.047 1.00 0.00 H new