USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 514 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 69 LYS NZ :NH3+ -150:sc= 1.61 (180deg=0.642) USER MOD Set 1.2: A 71 TYR OH : rot 140:sc= 1.77 USER MOD Set 2.1: A 23 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.19) USER MOD Set 2.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 19 TYR OH : rot -124:sc= 1.26 USER MOD Set 3.2: A 35 ASN : amide:sc= 0.493 K(o=1.7,f=-0.078!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 24 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.2) USER MOD Single : A 28 SER OG : rot 180:sc= 0.261 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0741 K(o=-0.074,f=-0.73) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.825 K(o=0.82,f=-0.92) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 172:sc= 0.979 (180deg=0.931) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.0689 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.544 -0.041 0.066 1.00 0.00 N ATOM 2 CA GLY A 11 1.999 0.061 0.068 1.00 0.00 C ATOM 3 C GLY A 11 2.449 1.516 0.072 1.00 0.00 C ATOM 4 O GLY A 11 3.525 1.842 0.573 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.401 -0.449 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.403 -0.445 -0.809 1.00 0.00 H new ATOM 8 N ALA A 12 1.618 2.388 -0.490 1.00 0.00 N ATOM 9 CA ALA A 12 1.964 3.798 -0.624 1.00 0.00 C ATOM 10 C ALA A 12 2.097 4.465 0.740 1.00 0.00 C ATOM 11 O ALA A 12 3.019 5.247 0.971 1.00 0.00 O ATOM 12 CB ALA A 12 0.926 4.521 -1.471 1.00 0.00 C ATOM 0 H ALA A 12 0.700 2.142 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 12 2.930 3.861 -1.124 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.199 5.572 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.887 4.070 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.052 4.439 -0.996 1.00 0.00 H new ATOM 18 N PRO A 13 1.172 4.150 1.639 1.00 0.00 N ATOM 19 CA PRO A 13 1.197 4.700 2.989 1.00 0.00 C ATOM 20 C PRO A 13 2.523 4.403 3.680 1.00 0.00 C ATOM 21 O PRO A 13 3.076 5.255 4.376 1.00 0.00 O ATOM 22 CB PRO A 13 0.016 4.023 3.692 1.00 0.00 C ATOM 23 CG PRO A 13 -0.924 3.678 2.588 1.00 0.00 C ATOM 24 CD PRO A 13 -0.049 3.272 1.431 1.00 0.00 C ATOM 0 HA PRO A 13 1.109 5.786 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.334 3.133 4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.450 4.690 4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.592 2.867 2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.552 4.530 2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.201 2.211 1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.529 3.460 0.470 1.00 0.00 H new ATOM 32 N GLY A 14 3.026 3.188 3.485 1.00 0.00 N ATOM 33 CA GLY A 14 4.286 2.775 4.092 1.00 0.00 C ATOM 34 C GLY A 14 5.467 3.498 3.459 1.00 0.00 C ATOM 35 O GLY A 14 6.402 3.904 4.149 1.00 0.00 O ATOM 0 H GLY A 14 2.580 2.472 2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.262 2.981 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.412 1.698 3.977 1.00 0.00 H new ATOM 39 N ILE A 15 5.419 3.658 2.141 1.00 0.00 N ATOM 40 CA ILE A 15 6.468 4.366 1.416 1.00 0.00 C ATOM 41 C ILE A 15 6.530 5.831 1.828 1.00 0.00 C ATOM 42 O ILE A 15 7.610 6.384 2.028 1.00 0.00 O ATOM 43 CB ILE A 15 6.260 4.279 -0.107 1.00 0.00 C ATOM 44 CG1 ILE A 15 6.476 2.843 -0.594 1.00 0.00 C ATOM 45 CG2 ILE A 15 7.196 5.236 -0.827 1.00 0.00 C ATOM 46 CD1 ILE A 15 6.007 2.602 -2.011 1.00 0.00 C ATOM 0 H ILE A 15 4.664 3.307 1.552 1.00 0.00 H new ATOM 0 HA ILE A 15 7.409 3.880 1.672 1.00 0.00 H new ATOM 0 HB ILE A 15 5.234 4.568 -0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.537 2.602 -0.526 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.951 2.160 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.036 5.162 -1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.995 6.256 -0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.229 4.977 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.193 1.563 -2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.939 2.810 -2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.550 3.259 -2.691 1.00 0.00 H new ATOM 58 N ILE A 16 5.363 6.454 1.954 1.00 0.00 N ATOM 59 CA ILE A 16 5.284 7.870 2.293 1.00 0.00 C ATOM 60 C ILE A 16 5.732 8.119 3.727 1.00 0.00 C ATOM 61 O ILE A 16 6.511 9.034 3.996 1.00 0.00 O ATOM 62 CB ILE A 16 3.857 8.417 2.109 1.00 0.00 C ATOM 63 CG1 ILE A 16 3.480 8.436 0.624 1.00 0.00 C ATOM 64 CG2 ILE A 16 3.738 9.809 2.709 1.00 0.00 C ATOM 65 CD1 ILE A 16 2.009 8.677 0.371 1.00 0.00 C ATOM 0 H ILE A 16 4.458 6.000 1.826 1.00 0.00 H new ATOM 0 HA ILE A 16 5.954 8.393 1.611 1.00 0.00 H new ATOM 0 HB ILE A 16 3.164 7.758 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.057 9.212 0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.766 7.485 0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.723 10.180 2.570 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.966 9.767 3.774 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.440 10.480 2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.820 8.677 -0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.424 7.887 0.843 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.721 9.641 0.790 1.00 0.00 H new ATOM 77 N LEU A 17 5.235 7.299 4.648 1.00 0.00 N ATOM 78 CA LEU A 17 5.589 7.424 6.056 1.00 0.00 C ATOM 79 C LEU A 17 7.087 7.245 6.267 1.00 0.00 C ATOM 80 O LEU A 17 7.727 8.045 6.950 1.00 0.00 O ATOM 81 CB LEU A 17 4.807 6.403 6.892 1.00 0.00 C ATOM 82 CG LEU A 17 5.098 6.431 8.397 1.00 0.00 C ATOM 83 CD1 LEU A 17 4.736 7.793 8.974 1.00 0.00 C ATOM 84 CD2 LEU A 17 4.312 5.327 9.089 1.00 0.00 C ATOM 0 H LEU A 17 4.585 6.540 4.443 1.00 0.00 H new ATOM 0 HA LEU A 17 5.322 8.429 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.741 6.574 6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.026 5.404 6.514 1.00 0.00 H new ATOM 0 HG LEU A 17 6.162 6.261 8.564 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.946 7.803 10.043 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.326 8.566 8.481 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.676 7.987 8.811 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.520 5.348 10.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.246 5.481 8.923 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.607 4.360 8.681 1.00 0.00 H new ATOM 96 N ARG A 18 7.640 6.193 5.675 1.00 0.00 N ATOM 97 CA ARG A 18 9.077 5.952 5.727 1.00 0.00 C ATOM 98 C ARG A 18 9.851 7.098 5.087 1.00 0.00 C ATOM 99 O ARG A 18 10.866 7.548 5.618 1.00 0.00 O ATOM 100 CB ARG A 18 9.458 4.612 5.115 1.00 0.00 C ATOM 101 CG ARG A 18 10.946 4.298 5.136 1.00 0.00 C ATOM 102 CD ARG A 18 11.294 2.949 4.625 1.00 0.00 C ATOM 103 NE ARG A 18 12.722 2.683 4.549 1.00 0.00 N ATOM 104 CZ ARG A 18 13.263 1.518 4.143 1.00 0.00 C ATOM 105 NH1 ARG A 18 12.503 0.498 3.812 1.00 0.00 N ATOM 106 NH2 ARG A 18 14.580 1.420 4.109 1.00 0.00 N ATOM 0 H ARG A 18 7.114 5.492 5.153 1.00 0.00 H new ATOM 0 HA ARG A 18 9.356 5.907 6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.927 3.822 5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.111 4.589 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.471 5.045 4.541 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.310 4.391 6.159 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.831 2.200 5.268 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.861 2.828 3.632 1.00 0.00 H new ATOM 0 HE ARG A 18 13.359 3.431 4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.488 0.582 3.861 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.929 -0.377 3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.158 2.214 4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.019 0.551 3.806 1.00 0.00 H new ATOM 120 N TYR A 19 9.366 7.565 3.941 1.00 0.00 N ATOM 121 CA TYR A 19 9.985 8.689 3.249 1.00 0.00 C ATOM 122 C TYR A 19 10.077 9.910 4.154 1.00 0.00 C ATOM 123 O TYR A 19 11.139 10.519 4.284 1.00 0.00 O ATOM 124 CB TYR A 19 9.202 9.034 1.981 1.00 0.00 C ATOM 125 CG TYR A 19 9.656 10.308 1.306 1.00 0.00 C ATOM 126 CD1 TYR A 19 10.832 10.345 0.570 1.00 0.00 C ATOM 127 CD2 TYR A 19 8.908 11.471 1.407 1.00 0.00 C ATOM 128 CE1 TYR A 19 11.252 11.507 -0.048 1.00 0.00 C ATOM 129 CE2 TYR A 19 9.318 12.639 0.793 1.00 0.00 C ATOM 130 CZ TYR A 19 10.492 12.654 0.066 1.00 0.00 C ATOM 131 OH TYR A 19 10.904 13.814 -0.547 1.00 0.00 O ATOM 0 H TYR A 19 8.545 7.182 3.472 1.00 0.00 H new ATOM 0 HA TYR A 19 10.997 8.393 2.972 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.292 8.209 1.275 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.145 9.125 2.232 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.429 9.450 0.479 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.990 11.464 1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.170 11.518 -0.617 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.723 13.536 0.881 1.00 0.00 H new ATOM 0 HH TYR A 19 10.965 14.531 0.118 1.00 0.00 H new ATOM 141 N LEU A 20 8.959 10.264 4.779 1.00 0.00 N ATOM 142 CA LEU A 20 8.881 11.478 5.581 1.00 0.00 C ATOM 143 C LEU A 20 9.797 11.397 6.794 1.00 0.00 C ATOM 144 O LEU A 20 10.402 12.392 7.195 1.00 0.00 O ATOM 145 CB LEU A 20 7.433 11.730 6.020 1.00 0.00 C ATOM 146 CG LEU A 20 6.468 12.126 4.895 1.00 0.00 C ATOM 147 CD1 LEU A 20 5.036 12.129 5.413 1.00 0.00 C ATOM 148 CD2 LEU A 20 6.850 13.498 4.357 1.00 0.00 C ATOM 0 H LEU A 20 8.093 9.726 4.745 1.00 0.00 H new ATOM 0 HA LEU A 20 9.215 12.313 4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.054 10.828 6.501 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.431 12.518 6.773 1.00 0.00 H new ATOM 0 HG LEU A 20 6.536 11.400 4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.358 12.411 4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.777 11.133 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.946 12.845 6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.164 13.779 3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.792 14.233 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.868 13.466 3.968 1.00 0.00 H new ATOM 160 N GLN A 21 9.896 10.208 7.377 1.00 0.00 N ATOM 161 CA GLN A 21 10.730 9.997 8.554 1.00 0.00 C ATOM 162 C GLN A 21 12.210 10.068 8.199 1.00 0.00 C ATOM 163 O GLN A 21 13.004 10.668 8.924 1.00 0.00 O ATOM 164 CB GLN A 21 10.417 8.644 9.197 1.00 0.00 C ATOM 165 CG GLN A 21 9.090 8.597 9.935 1.00 0.00 C ATOM 166 CD GLN A 21 8.761 7.208 10.448 1.00 0.00 C ATOM 167 OE1 GLN A 21 9.474 6.241 10.163 1.00 0.00 O ATOM 168 NE2 GLN A 21 7.675 7.098 11.204 1.00 0.00 N ATOM 0 H GLN A 21 9.408 9.373 7.053 1.00 0.00 H new ATOM 0 HA GLN A 21 10.507 10.792 9.266 1.00 0.00 H new ATOM 0 HB2 GLN A 21 10.416 7.878 8.422 1.00 0.00 H new ATOM 0 HB3 GLN A 21 11.216 8.392 9.894 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.119 9.293 10.773 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.295 8.933 9.269 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.115 7.924 11.415 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.401 6.188 11.574 1.00 0.00 H new ATOM 177 N GLU A 22 12.575 9.453 7.080 1.00 0.00 N ATOM 178 CA GLU A 22 13.968 9.400 6.654 1.00 0.00 C ATOM 179 C GLU A 22 14.468 10.777 6.231 1.00 0.00 C ATOM 180 O GLU A 22 15.642 11.101 6.406 1.00 0.00 O ATOM 181 CB GLU A 22 14.141 8.404 5.506 1.00 0.00 C ATOM 182 CG GLU A 22 14.089 6.942 5.929 1.00 0.00 C ATOM 183 CD GLU A 22 14.280 6.025 4.753 1.00 0.00 C ATOM 184 OE1 GLU A 22 14.291 6.506 3.645 1.00 0.00 O ATOM 185 OE2 GLU A 22 14.527 4.862 4.966 1.00 0.00 O ATOM 0 H GLU A 22 11.924 8.983 6.451 1.00 0.00 H new ATOM 0 HA GLU A 22 14.563 9.067 7.504 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.362 8.583 4.765 1.00 0.00 H new ATOM 0 HB3 GLU A 22 15.096 8.594 5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.862 6.749 6.673 1.00 0.00 H new ATOM 0 HG3 GLU A 22 13.131 6.733 6.404 1.00 0.00 H new ATOM 192 N GLN A 23 13.568 11.581 5.676 1.00 0.00 N ATOM 193 CA GLN A 23 13.900 12.946 5.283 1.00 0.00 C ATOM 194 C GLN A 23 13.837 13.893 6.474 1.00 0.00 C ATOM 195 O GLN A 23 14.558 14.889 6.526 1.00 0.00 O ATOM 196 CB GLN A 23 12.951 13.433 4.185 1.00 0.00 C ATOM 197 CG GLN A 23 13.059 12.661 2.881 1.00 0.00 C ATOM 198 CD GLN A 23 14.470 12.661 2.324 1.00 0.00 C ATOM 199 OE1 GLN A 23 15.110 13.711 2.215 1.00 0.00 O ATOM 200 NE2 GLN A 23 14.962 11.482 1.963 1.00 0.00 N ATOM 0 H GLN A 23 12.602 11.311 5.488 1.00 0.00 H new ATOM 0 HA GLN A 23 14.920 12.941 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.926 13.366 4.550 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.151 14.486 3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.735 11.633 3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.381 13.097 2.147 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.398 10.639 2.071 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.904 11.419 1.578 1.00 0.00 H new ATOM 209 N ASN A 24 12.971 13.576 7.431 1.00 0.00 N ATOM 210 CA ASN A 24 12.844 14.374 8.644 1.00 0.00 C ATOM 211 C ASN A 24 12.503 15.821 8.318 1.00 0.00 C ATOM 212 O ASN A 24 13.086 16.748 8.881 1.00 0.00 O ATOM 213 CB ASN A 24 14.105 14.308 9.487 1.00 0.00 C ATOM 214 CG ASN A 24 13.905 14.745 10.912 1.00 0.00 C ATOM 215 OD1 ASN A 24 12.807 14.627 11.469 1.00 0.00 O ATOM 216 ND2 ASN A 24 14.935 15.321 11.475 1.00 0.00 N ATOM 0 H ASN A 24 12.346 12.771 7.389 1.00 0.00 H new ATOM 0 HA ASN A 24 12.025 13.949 9.224 1.00 0.00 H new ATOM 0 HB2 ASN A 24 14.483 13.286 9.480 1.00 0.00 H new ATOM 0 HB3 ASN A 24 14.871 14.934 9.029 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.855 15.699 12.419 1.00 0.00 H new ATOM 0 HD22 ASN A 24 15.819 15.392 10.970 1.00 0.00 H new ATOM 223 N ARG A 25 11.557 16.011 7.405 1.00 0.00 N ATOM 224 CA ARG A 25 11.128 17.347 7.011 1.00 0.00 C ATOM 225 C ARG A 25 9.829 17.297 6.216 1.00 0.00 C ATOM 226 O ARG A 25 9.514 16.287 5.587 1.00 0.00 O ATOM 227 CB ARG A 25 12.214 18.100 6.257 1.00 0.00 C ATOM 228 CG ARG A 25 12.707 17.415 4.993 1.00 0.00 C ATOM 229 CD ARG A 25 13.988 17.951 4.466 1.00 0.00 C ATOM 230 NE ARG A 25 15.151 17.643 5.281 1.00 0.00 N ATOM 231 CZ ARG A 25 16.324 18.305 5.223 1.00 0.00 C ATOM 232 NH1 ARG A 25 16.506 19.285 4.367 1.00 0.00 N ATOM 233 NH2 ARG A 25 17.295 17.927 6.036 1.00 0.00 N ATOM 0 H ARG A 25 11.072 15.254 6.923 1.00 0.00 H new ATOM 0 HA ARG A 25 10.937 17.905 7.928 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.835 19.088 5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.062 18.251 6.925 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.828 16.351 5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.943 17.509 4.221 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.148 17.555 3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.903 19.034 4.371 1.00 0.00 H new ATOM 0 HE ARG A 25 15.074 16.871 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.754 19.555 3.733 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.400 19.776 4.336 1.00 0.00 H new ATOM 0 HH21 ARG A 25 17.146 17.154 6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 25 18.194 18.409 6.015 1.00 0.00 H new ATOM 247 N PRO A 26 9.078 18.393 6.248 1.00 0.00 N ATOM 248 CA PRO A 26 7.732 18.416 5.690 1.00 0.00 C ATOM 249 C PRO A 26 7.768 18.544 4.172 1.00 0.00 C ATOM 250 O PRO A 26 8.650 19.198 3.616 1.00 0.00 O ATOM 251 CB PRO A 26 7.071 19.627 6.355 1.00 0.00 C ATOM 252 CG PRO A 26 8.206 20.535 6.687 1.00 0.00 C ATOM 253 CD PRO A 26 9.349 19.626 7.053 1.00 0.00 C ATOM 0 HA PRO A 26 7.180 17.496 5.882 1.00 0.00 H new ATOM 0 HB2 PRO A 26 6.360 20.109 5.684 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.520 19.337 7.249 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.464 21.169 5.838 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.950 21.198 7.514 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.312 20.069 6.799 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.368 19.413 8.122 1.00 0.00 H new ATOM 261 N TYR A 27 6.804 17.918 3.507 1.00 0.00 N ATOM 262 CA TYR A 27 6.639 18.073 2.066 1.00 0.00 C ATOM 263 C TYR A 27 5.186 18.342 1.703 1.00 0.00 C ATOM 264 O TYR A 27 4.270 17.888 2.390 1.00 0.00 O ATOM 265 CB TYR A 27 7.143 16.828 1.333 1.00 0.00 C ATOM 266 CG TYR A 27 8.635 16.610 1.447 1.00 0.00 C ATOM 267 CD1 TYR A 27 9.169 15.866 2.489 1.00 0.00 C ATOM 268 CD2 TYR A 27 9.505 17.147 0.511 1.00 0.00 C ATOM 269 CE1 TYR A 27 10.531 15.664 2.599 1.00 0.00 C ATOM 270 CE2 TYR A 27 10.869 16.951 0.610 1.00 0.00 C ATOM 271 CZ TYR A 27 11.378 16.209 1.655 1.00 0.00 C ATOM 272 OH TYR A 27 12.736 16.010 1.758 1.00 0.00 O ATOM 0 H TYR A 27 6.123 17.297 3.944 1.00 0.00 H new ATOM 0 HA TYR A 27 7.232 18.933 1.753 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.627 15.953 1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.877 16.907 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.508 15.437 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.110 17.728 -0.309 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.930 15.084 3.418 1.00 0.00 H new ATOM 0 HE2 TYR A 27 11.533 17.377 -0.127 1.00 0.00 H new ATOM 0 HH TYR A 27 13.190 16.459 1.014 1.00 0.00 H new ATOM 282 N SER A 28 4.979 19.082 0.620 1.00 0.00 N ATOM 283 CA SER A 28 3.637 19.320 0.099 1.00 0.00 C ATOM 284 C SER A 28 3.079 18.074 -0.575 1.00 0.00 C ATOM 285 O SER A 28 3.822 17.149 -0.905 1.00 0.00 O ATOM 286 CB SER A 28 3.653 20.484 -0.872 1.00 0.00 C ATOM 287 OG SER A 28 4.356 20.180 -2.046 1.00 0.00 O ATOM 0 H SER A 28 5.724 19.528 0.085 1.00 0.00 H new ATOM 0 HA SER A 28 2.986 19.567 0.938 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.629 20.760 -1.124 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.107 21.350 -0.392 1.00 0.00 H new ATOM 0 HG SER A 28 4.342 20.955 -2.646 1.00 0.00 H new ATOM 293 N ALA A 29 1.766 18.054 -0.776 1.00 0.00 N ATOM 294 CA ALA A 29 1.115 16.954 -1.479 1.00 0.00 C ATOM 295 C ALA A 29 1.739 16.731 -2.851 1.00 0.00 C ATOM 296 O ALA A 29 1.865 15.595 -3.308 1.00 0.00 O ATOM 297 CB ALA A 29 -0.378 17.219 -1.610 1.00 0.00 C ATOM 0 H ALA A 29 1.131 18.788 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 29 1.260 16.046 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.850 16.390 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.819 17.317 -0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.536 18.141 -2.169 1.00 0.00 H new ATOM 303 N GLN A 30 2.131 17.821 -3.503 1.00 0.00 N ATOM 304 CA GLN A 30 2.729 17.746 -4.829 1.00 0.00 C ATOM 305 C GLN A 30 4.170 17.257 -4.757 1.00 0.00 C ATOM 306 O GLN A 30 4.624 16.503 -5.617 1.00 0.00 O ATOM 307 CB GLN A 30 2.682 19.113 -5.516 1.00 0.00 C ATOM 308 CG GLN A 30 1.285 19.570 -5.901 1.00 0.00 C ATOM 309 CD GLN A 30 1.278 20.953 -6.522 1.00 0.00 C ATOM 310 OE1 GLN A 30 2.314 21.619 -6.600 1.00 0.00 O ATOM 311 NE2 GLN A 30 0.107 21.396 -6.964 1.00 0.00 N ATOM 0 H GLN A 30 2.045 18.768 -3.133 1.00 0.00 H new ATOM 0 HA GLN A 30 2.150 17.030 -5.413 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.125 19.856 -4.852 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.300 19.078 -6.413 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.854 18.857 -6.604 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.649 19.569 -5.016 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.724 20.811 -6.879 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.039 22.321 -7.388 1.00 0.00 H new ATOM 320 N ASP A 31 4.885 17.690 -3.724 1.00 0.00 N ATOM 321 CA ASP A 31 6.274 17.291 -3.532 1.00 0.00 C ATOM 322 C ASP A 31 6.383 15.802 -3.230 1.00 0.00 C ATOM 323 O ASP A 31 7.258 15.114 -3.756 1.00 0.00 O ATOM 324 CB ASP A 31 6.916 18.104 -2.405 1.00 0.00 C ATOM 325 CG ASP A 31 7.256 19.541 -2.781 1.00 0.00 C ATOM 326 OD1 ASP A 31 7.389 19.812 -3.950 1.00 0.00 O ATOM 327 OD2 ASP A 31 7.224 20.382 -1.916 1.00 0.00 O ATOM 0 H ASP A 31 4.524 18.318 -3.006 1.00 0.00 H new ATOM 0 HA ASP A 31 6.808 17.491 -4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.239 18.115 -1.550 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.827 17.600 -2.083 1.00 0.00 H new ATOM 332 N VAL A 32 5.489 15.309 -2.380 1.00 0.00 N ATOM 333 CA VAL A 32 5.479 13.899 -2.010 1.00 0.00 C ATOM 334 C VAL A 32 5.198 13.016 -3.220 1.00 0.00 C ATOM 335 O VAL A 32 5.903 12.037 -3.463 1.00 0.00 O ATOM 336 CB VAL A 32 4.431 13.607 -0.920 1.00 0.00 C ATOM 337 CG1 VAL A 32 4.291 12.108 -0.703 1.00 0.00 C ATOM 338 CG2 VAL A 32 4.810 14.298 0.381 1.00 0.00 C ATOM 0 H VAL A 32 4.761 15.866 -1.934 1.00 0.00 H new ATOM 0 HA VAL A 32 6.470 13.670 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 32 3.470 13.999 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.546 11.920 0.071 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.976 11.634 -1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.250 11.694 -0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.059 14.081 1.140 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.781 13.934 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.862 15.375 0.219 1.00 0.00 H new ATOM 348 N PHE A 33 4.162 13.367 -3.975 1.00 0.00 N ATOM 349 CA PHE A 33 3.818 12.638 -5.190 1.00 0.00 C ATOM 350 C PHE A 33 4.965 12.666 -6.193 1.00 0.00 C ATOM 351 O PHE A 33 5.442 11.620 -6.633 1.00 0.00 O ATOM 352 CB PHE A 33 2.552 13.221 -5.822 1.00 0.00 C ATOM 353 CG PHE A 33 2.319 12.772 -7.236 1.00 0.00 C ATOM 354 CD1 PHE A 33 2.137 11.429 -7.532 1.00 0.00 C ATOM 355 CD2 PHE A 33 2.283 13.690 -8.274 1.00 0.00 C ATOM 356 CE1 PHE A 33 1.923 11.014 -8.833 1.00 0.00 C ATOM 357 CE2 PHE A 33 2.068 13.279 -9.575 1.00 0.00 C ATOM 358 CZ PHE A 33 1.888 11.940 -9.855 1.00 0.00 C ATOM 0 H PHE A 33 3.546 14.153 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 33 3.632 11.600 -4.915 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.691 12.940 -5.215 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.615 14.309 -5.802 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.163 10.699 -6.736 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.425 14.740 -8.063 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.783 9.965 -9.049 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.041 14.006 -10.373 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.720 11.618 -10.872 1.00 0.00 H new ATOM 368 N GLY A 34 5.403 13.869 -6.550 1.00 0.00 N ATOM 369 CA GLY A 34 6.416 14.039 -7.584 1.00 0.00 C ATOM 370 C GLY A 34 7.668 13.231 -7.268 1.00 0.00 C ATOM 371 O GLY A 34 8.262 12.615 -8.152 1.00 0.00 O ATOM 0 H GLY A 34 5.072 14.741 -6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.012 13.727 -8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.674 15.094 -7.674 1.00 0.00 H new ATOM 375 N ASN A 35 8.065 13.238 -5.999 1.00 0.00 N ATOM 376 CA ASN A 35 9.285 12.561 -5.574 1.00 0.00 C ATOM 377 C ASN A 35 9.104 11.049 -5.578 1.00 0.00 C ATOM 378 O ASN A 35 10.038 10.303 -5.874 1.00 0.00 O ATOM 379 CB ASN A 35 9.732 13.034 -4.204 1.00 0.00 C ATOM 380 CG ASN A 35 10.301 14.425 -4.198 1.00 0.00 C ATOM 381 OD1 ASN A 35 10.711 14.953 -5.238 1.00 0.00 O ATOM 382 ND2 ASN A 35 10.401 14.989 -3.022 1.00 0.00 N ATOM 0 H ASN A 35 7.559 13.705 -5.247 1.00 0.00 H new ATOM 0 HA ASN A 35 10.064 12.817 -6.292 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.883 12.996 -3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.482 12.343 -3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.834 15.908 -2.932 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.046 14.510 -2.195 1.00 0.00 H new ATOM 389 N LEU A 36 7.898 10.601 -5.247 1.00 0.00 N ATOM 390 CA LEU A 36 7.609 9.175 -5.161 1.00 0.00 C ATOM 391 C LEU A 36 6.964 8.665 -6.444 1.00 0.00 C ATOM 392 O LEU A 36 6.615 7.489 -6.550 1.00 0.00 O ATOM 393 CB LEU A 36 6.700 8.890 -3.959 1.00 0.00 C ATOM 394 CG LEU A 36 7.250 9.348 -2.602 1.00 0.00 C ATOM 395 CD1 LEU A 36 6.232 9.070 -1.505 1.00 0.00 C ATOM 396 CD2 LEU A 36 8.560 8.630 -2.315 1.00 0.00 C ATOM 0 H LEU A 36 7.105 11.205 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 36 8.553 8.647 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.739 9.377 -4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.510 7.818 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 36 7.437 10.421 -2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.632 9.399 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.310 9.611 -1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.024 8.001 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.950 8.956 -1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.388 7.554 -2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.282 8.865 -3.097 1.00 0.00 H new ATOM 408 N GLN A 37 6.810 9.557 -7.417 1.00 0.00 N ATOM 409 CA GLN A 37 6.210 9.198 -8.696 1.00 0.00 C ATOM 410 C GLN A 37 7.131 8.290 -9.502 1.00 0.00 C ATOM 411 O GLN A 37 6.765 7.167 -9.846 1.00 0.00 O ATOM 412 CB GLN A 37 5.885 10.455 -9.508 1.00 0.00 C ATOM 413 CG GLN A 37 5.239 10.179 -10.853 1.00 0.00 C ATOM 414 CD GLN A 37 4.959 11.449 -11.634 1.00 0.00 C ATOM 415 OE1 GLN A 37 5.275 12.554 -11.182 1.00 0.00 O ATOM 416 NE2 GLN A 37 4.362 11.301 -12.811 1.00 0.00 N ATOM 0 H GLN A 37 7.093 10.534 -7.344 1.00 0.00 H new ATOM 0 HA GLN A 37 5.287 8.657 -8.487 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.220 11.090 -8.922 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.805 11.018 -9.668 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.891 9.532 -11.440 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.306 9.637 -10.700 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.119 10.369 -13.146 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.147 12.120 -13.380 1.00 0.00 H new ATOM 425 N LYS A 38 8.328 8.784 -9.799 1.00 0.00 N ATOM 426 CA LYS A 38 9.252 8.077 -10.678 1.00 0.00 C ATOM 427 C LYS A 38 10.147 7.131 -9.888 1.00 0.00 C ATOM 428 O LYS A 38 10.671 6.159 -10.432 1.00 0.00 O ATOM 429 CB LYS A 38 10.105 9.071 -11.469 1.00 0.00 C ATOM 430 CG LYS A 38 9.321 9.925 -12.457 1.00 0.00 C ATOM 431 CD LYS A 38 10.240 10.855 -13.235 1.00 0.00 C ATOM 432 CE LYS A 38 9.460 11.698 -14.232 1.00 0.00 C ATOM 433 NZ LYS A 38 10.348 12.611 -15.003 1.00 0.00 N ATOM 0 H LYS A 38 8.681 9.672 -9.443 1.00 0.00 H new ATOM 0 HA LYS A 38 8.661 7.484 -11.376 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.620 9.728 -10.768 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.873 8.520 -12.012 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.781 9.280 -13.150 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.575 10.512 -11.921 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.772 11.507 -12.542 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.993 10.268 -13.762 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.926 11.044 -14.921 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.709 12.284 -13.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.778 13.168 -15.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.839 13.253 -14.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.049 12.051 -15.529 1.00 0.00 H new ATOM 447 N GLU A 39 10.320 7.422 -8.603 1.00 0.00 N ATOM 448 CA GLU A 39 11.235 6.661 -7.762 1.00 0.00 C ATOM 449 C GLU A 39 10.584 5.381 -7.255 1.00 0.00 C ATOM 450 O GLU A 39 11.211 4.323 -7.225 1.00 0.00 O ATOM 451 CB GLU A 39 11.711 7.512 -6.582 1.00 0.00 C ATOM 452 CG GLU A 39 12.620 8.670 -6.968 1.00 0.00 C ATOM 453 CD GLU A 39 13.072 9.437 -5.757 1.00 0.00 C ATOM 454 OE1 GLU A 39 12.664 9.094 -4.673 1.00 0.00 O ATOM 455 OE2 GLU A 39 13.914 10.293 -5.900 1.00 0.00 O ATOM 0 H GLU A 39 9.838 8.181 -8.121 1.00 0.00 H new ATOM 0 HA GLU A 39 12.096 6.386 -8.371 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.840 7.908 -6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 39 12.240 6.870 -5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.489 8.290 -7.505 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.092 9.338 -7.648 1.00 0.00 H new ATOM 462 N HIS A 40 9.321 5.485 -6.856 1.00 0.00 N ATOM 463 CA HIS A 40 8.617 4.364 -6.244 1.00 0.00 C ATOM 464 C HIS A 40 7.425 3.932 -7.089 1.00 0.00 C ATOM 465 O HIS A 40 6.815 2.893 -6.836 1.00 0.00 O ATOM 466 CB HIS A 40 8.150 4.727 -4.829 1.00 0.00 C ATOM 467 CG HIS A 40 9.272 4.920 -3.858 1.00 0.00 C ATOM 468 ND1 HIS A 40 9.993 6.093 -3.776 1.00 0.00 N ATOM 469 CD2 HIS A 40 9.798 4.090 -2.926 1.00 0.00 C ATOM 470 CE1 HIS A 40 10.913 5.976 -2.835 1.00 0.00 C ATOM 471 NE2 HIS A 40 10.816 4.771 -2.305 1.00 0.00 N ATOM 0 H HIS A 40 8.764 6.335 -6.945 1.00 0.00 H new ATOM 0 HA HIS A 40 9.316 3.529 -6.184 1.00 0.00 H new ATOM 0 HB2 HIS A 40 7.559 5.642 -4.874 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.492 3.940 -4.460 1.00 0.00 H new ATOM 0 HD2 HIS A 40 9.477 3.081 -2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.624 6.737 -2.548 1.00 0.00 H new ATOM 0 HE2 HIS A 40 11.403 4.405 -1.555 1.00 0.00 H new ATOM 479 N GLY A 41 7.099 4.736 -8.097 1.00 0.00 N ATOM 480 CA GLY A 41 6.084 4.364 -9.075 1.00 0.00 C ATOM 481 C GLY A 41 4.682 4.521 -8.502 1.00 0.00 C ATOM 482 O GLY A 41 3.757 3.810 -8.895 1.00 0.00 O ATOM 0 H GLY A 41 7.524 5.649 -8.257 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.188 4.985 -9.965 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.238 3.331 -9.388 1.00 0.00 H new ATOM 486 N LEU A 42 4.531 5.456 -7.570 1.00 0.00 N ATOM 487 CA LEU A 42 3.239 5.715 -6.947 1.00 0.00 C ATOM 488 C LEU A 42 2.412 6.691 -7.775 1.00 0.00 C ATOM 489 O LEU A 42 2.940 7.663 -8.316 1.00 0.00 O ATOM 490 CB LEU A 42 3.434 6.255 -5.525 1.00 0.00 C ATOM 491 CG LEU A 42 4.128 5.293 -4.552 1.00 0.00 C ATOM 492 CD1 LEU A 42 4.229 5.931 -3.172 1.00 0.00 C ATOM 493 CD2 LEU A 42 3.353 3.987 -4.487 1.00 0.00 C ATOM 0 H LEU A 42 5.289 6.048 -7.229 1.00 0.00 H new ATOM 0 HA LEU A 42 2.694 4.772 -6.897 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.016 7.175 -5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.459 6.519 -5.117 1.00 0.00 H new ATOM 0 HG LEU A 42 5.137 5.083 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.723 5.241 -2.488 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.807 6.853 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.229 6.156 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.847 3.305 -3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.338 4.183 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.317 3.536 -5.478 1.00 0.00 H new ATOM 505 N GLY A 43 1.114 6.426 -7.870 1.00 0.00 N ATOM 506 CA GLY A 43 0.216 7.270 -8.650 1.00 0.00 C ATOM 507 C GLY A 43 -0.273 8.458 -7.832 1.00 0.00 C ATOM 508 O GLY A 43 -0.066 8.515 -6.620 1.00 0.00 O ATOM 0 H GLY A 43 0.660 5.633 -7.417 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.731 7.627 -9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.637 6.682 -8.988 1.00 0.00 H new ATOM 512 N LYS A 44 -0.923 9.404 -8.500 1.00 0.00 N ATOM 513 CA LYS A 44 -1.387 10.622 -7.849 1.00 0.00 C ATOM 514 C LYS A 44 -2.460 10.317 -6.811 1.00 0.00 C ATOM 515 O LYS A 44 -2.379 10.769 -5.669 1.00 0.00 O ATOM 516 CB LYS A 44 -1.924 11.613 -8.884 1.00 0.00 C ATOM 517 CG LYS A 44 -2.355 12.954 -8.306 1.00 0.00 C ATOM 518 CD LYS A 44 -2.772 13.921 -9.404 1.00 0.00 C ATOM 519 CE LYS A 44 -3.235 15.250 -8.825 1.00 0.00 C ATOM 520 NZ LYS A 44 -3.676 16.195 -9.887 1.00 0.00 N ATOM 0 H LYS A 44 -1.141 9.350 -9.495 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.535 11.071 -7.338 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.155 11.786 -9.637 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.774 11.161 -9.395 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.185 12.805 -7.615 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.535 13.385 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.934 14.089 -10.081 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.575 13.480 -9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.056 15.077 -8.130 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.423 15.700 -8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.984 17.088 -9.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.885 16.381 -10.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.468 15.777 -10.416 1.00 0.00 H new ATOM 534 N ALA A 45 -3.465 9.548 -7.215 1.00 0.00 N ATOM 535 CA ALA A 45 -4.536 9.149 -6.309 1.00 0.00 C ATOM 536 C ALA A 45 -4.005 8.285 -5.174 1.00 0.00 C ATOM 537 O ALA A 45 -4.457 8.394 -4.034 1.00 0.00 O ATOM 538 CB ALA A 45 -5.629 8.414 -7.072 1.00 0.00 C ATOM 0 H ALA A 45 -3.561 9.188 -8.165 1.00 0.00 H new ATOM 0 HA ALA A 45 -4.961 10.052 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -6.421 8.123 -6.382 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.040 9.069 -7.841 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -5.210 7.523 -7.540 1.00 0.00 H new ATOM 544 N ALA A 46 -3.043 7.425 -5.492 1.00 0.00 N ATOM 545 CA ALA A 46 -2.445 6.542 -4.497 1.00 0.00 C ATOM 546 C ALA A 46 -1.750 7.339 -3.400 1.00 0.00 C ATOM 547 O ALA A 46 -1.910 7.051 -2.213 1.00 0.00 O ATOM 548 CB ALA A 46 -1.466 5.583 -5.160 1.00 0.00 C ATOM 0 H ALA A 46 -2.661 7.321 -6.432 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.245 5.963 -4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.028 4.931 -4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.992 4.980 -5.900 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.676 6.151 -5.651 1.00 0.00 H new ATOM 554 N VAL A 47 -0.979 8.344 -3.802 1.00 0.00 N ATOM 555 CA VAL A 47 -0.234 9.165 -2.856 1.00 0.00 C ATOM 556 C VAL A 47 -1.169 10.035 -2.025 1.00 0.00 C ATOM 557 O VAL A 47 -1.042 10.106 -0.803 1.00 0.00 O ATOM 558 CB VAL A 47 0.788 10.067 -3.573 1.00 0.00 C ATOM 559 CG1 VAL A 47 1.363 11.092 -2.606 1.00 0.00 C ATOM 560 CG2 VAL A 47 1.902 9.230 -4.183 1.00 0.00 C ATOM 0 H VAL A 47 -0.854 8.609 -4.779 1.00 0.00 H new ATOM 0 HA VAL A 47 0.299 8.479 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 47 0.276 10.597 -4.376 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.083 11.721 -3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.558 11.712 -2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.860 10.578 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.615 9.884 -4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.412 8.674 -3.396 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.479 8.532 -4.905 1.00 0.00 H new ATOM 570 N VAL A 48 -2.107 10.693 -2.694 1.00 0.00 N ATOM 571 CA VAL A 48 -3.018 11.618 -2.029 1.00 0.00 C ATOM 572 C VAL A 48 -3.895 10.893 -1.016 1.00 0.00 C ATOM 573 O VAL A 48 -4.080 11.362 0.107 1.00 0.00 O ATOM 574 CB VAL A 48 -3.919 12.350 -3.041 1.00 0.00 C ATOM 575 CG1 VAL A 48 -5.016 13.118 -2.319 1.00 0.00 C ATOM 576 CG2 VAL A 48 -3.093 13.290 -3.907 1.00 0.00 C ATOM 0 H VAL A 48 -2.258 10.604 -3.699 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.399 12.351 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.386 11.607 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.643 13.629 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.625 12.424 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.567 13.852 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.746 13.799 -4.616 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.599 14.028 -3.275 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.342 12.718 -4.451 1.00 0.00 H new ATOM 586 N LYS A 49 -4.432 9.746 -1.419 1.00 0.00 N ATOM 587 CA LYS A 49 -5.276 8.946 -0.540 1.00 0.00 C ATOM 588 C LYS A 49 -4.474 8.367 0.618 1.00 0.00 C ATOM 589 O LYS A 49 -4.969 8.270 1.741 1.00 0.00 O ATOM 590 CB LYS A 49 -5.952 7.821 -1.325 1.00 0.00 C ATOM 591 CG LYS A 49 -7.042 8.288 -2.282 1.00 0.00 C ATOM 592 CD LYS A 49 -7.653 7.118 -3.039 1.00 0.00 C ATOM 593 CE LYS A 49 -8.725 7.586 -4.012 1.00 0.00 C ATOM 594 NZ LYS A 49 -9.326 6.453 -4.766 1.00 0.00 N ATOM 0 H LYS A 49 -4.297 9.350 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.043 9.602 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.193 7.284 -1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.384 7.111 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.820 8.809 -1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.625 9.004 -2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.872 6.587 -3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.085 6.411 -2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.507 8.112 -3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.292 8.299 -4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.051 6.815 -5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.585 5.966 -5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.762 5.785 -4.099 1.00 0.00 H new ATOM 608 N ALA A 50 -3.233 7.985 0.338 1.00 0.00 N ATOM 609 CA ALA A 50 -2.340 7.470 1.369 1.00 0.00 C ATOM 610 C ALA A 50 -1.961 8.559 2.364 1.00 0.00 C ATOM 611 O ALA A 50 -1.844 8.303 3.564 1.00 0.00 O ATOM 612 CB ALA A 50 -1.093 6.867 0.737 1.00 0.00 C ATOM 0 H ALA A 50 -2.822 8.022 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 50 -2.869 6.689 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -0.436 6.487 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.379 6.050 0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.569 7.632 0.164 1.00 0.00 H new ATOM 618 N LEU A 51 -1.770 9.773 1.861 1.00 0.00 N ATOM 619 CA LEU A 51 -1.447 10.913 2.711 1.00 0.00 C ATOM 620 C LEU A 51 -2.559 11.182 3.716 1.00 0.00 C ATOM 621 O LEU A 51 -2.301 11.387 4.902 1.00 0.00 O ATOM 622 CB LEU A 51 -1.191 12.158 1.852 1.00 0.00 C ATOM 623 CG LEU A 51 0.161 12.183 1.127 1.00 0.00 C ATOM 624 CD1 LEU A 51 0.182 13.310 0.103 1.00 0.00 C ATOM 625 CD2 LEU A 51 1.280 12.357 2.142 1.00 0.00 C ATOM 0 H LEU A 51 -1.833 9.994 0.867 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.541 10.675 3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.985 12.237 1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.260 13.040 2.489 1.00 0.00 H new ATOM 0 HG LEU A 51 0.309 11.240 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.145 13.320 -0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.613 13.154 -0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.029 14.264 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.240 12.375 1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.140 13.294 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.263 11.527 2.848 1.00 0.00 H new ATOM 637 N ASP A 52 -3.798 11.180 3.236 1.00 0.00 N ATOM 638 CA ASP A 52 -4.955 11.385 4.099 1.00 0.00 C ATOM 639 C ASP A 52 -5.147 10.213 5.051 1.00 0.00 C ATOM 640 O ASP A 52 -5.451 10.400 6.229 1.00 0.00 O ATOM 641 CB ASP A 52 -6.219 11.594 3.261 1.00 0.00 C ATOM 642 CG ASP A 52 -6.304 12.954 2.580 1.00 0.00 C ATOM 643 OD1 ASP A 52 -5.555 13.828 2.946 1.00 0.00 O ATOM 644 OD2 ASP A 52 -7.003 13.062 1.601 1.00 0.00 O ATOM 0 H ASP A 52 -4.027 11.038 2.252 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.772 12.280 4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.268 10.816 2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -7.091 11.467 3.903 1.00 0.00 H new ATOM 649 N GLN A 53 -4.967 9.002 4.534 1.00 0.00 N ATOM 650 CA GLN A 53 -5.085 7.796 5.346 1.00 0.00 C ATOM 651 C GLN A 53 -4.125 7.833 6.528 1.00 0.00 C ATOM 652 O GLN A 53 -4.516 7.573 7.666 1.00 0.00 O ATOM 653 CB GLN A 53 -4.815 6.550 4.499 1.00 0.00 C ATOM 654 CG GLN A 53 -4.848 5.248 5.280 1.00 0.00 C ATOM 655 CD GLN A 53 -4.581 4.040 4.401 1.00 0.00 C ATOM 656 OE1 GLN A 53 -4.657 4.120 3.172 1.00 0.00 O ATOM 657 NE2 GLN A 53 -4.271 2.910 5.027 1.00 0.00 N ATOM 0 H GLN A 53 -4.739 8.830 3.555 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.104 7.753 5.730 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.555 6.500 3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.839 6.651 4.024 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.105 5.286 6.076 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.822 5.138 5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.219 2.889 6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.085 2.064 4.489 1.00 0.00 H new ATOM 666 N LEU A 54 -2.866 8.156 6.251 1.00 0.00 N ATOM 667 CA LEU A 54 -1.839 8.189 7.286 1.00 0.00 C ATOM 668 C LEU A 54 -2.207 9.165 8.397 1.00 0.00 C ATOM 669 O LEU A 54 -2.076 8.852 9.579 1.00 0.00 O ATOM 670 CB LEU A 54 -0.484 8.566 6.674 1.00 0.00 C ATOM 671 CG LEU A 54 0.163 7.481 5.803 1.00 0.00 C ATOM 672 CD1 LEU A 54 1.351 8.058 5.045 1.00 0.00 C ATOM 673 CD2 LEU A 54 0.599 6.316 6.681 1.00 0.00 C ATOM 0 H LEU A 54 -2.532 8.399 5.318 1.00 0.00 H new ATOM 0 HA LEU A 54 -1.767 7.193 7.724 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -0.613 9.465 6.071 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.203 8.820 7.481 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.563 7.120 5.075 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.803 7.280 4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.014 8.875 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.088 8.433 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.058 5.546 6.062 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.321 6.667 7.419 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.270 5.900 7.192 1.00 0.00 H new ATOM 685 N ALA A 55 -2.670 10.349 8.008 1.00 0.00 N ATOM 686 CA ALA A 55 -3.035 11.382 8.970 1.00 0.00 C ATOM 687 C ALA A 55 -4.219 10.947 9.823 1.00 0.00 C ATOM 688 O ALA A 55 -4.296 11.274 11.007 1.00 0.00 O ATOM 689 CB ALA A 55 -3.344 12.688 8.252 1.00 0.00 C ATOM 0 H ALA A 55 -2.801 10.617 7.032 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.186 11.540 9.635 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.615 13.450 8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.465 13.015 7.696 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.174 12.536 7.562 1.00 0.00 H new ATOM 695 N GLN A 56 -5.142 10.210 9.214 1.00 0.00 N ATOM 696 CA GLN A 56 -6.298 9.684 9.930 1.00 0.00 C ATOM 697 C GLN A 56 -5.898 8.549 10.864 1.00 0.00 C ATOM 698 O GLN A 56 -6.462 8.395 11.947 1.00 0.00 O ATOM 699 CB GLN A 56 -7.361 9.192 8.944 1.00 0.00 C ATOM 700 CG GLN A 56 -8.085 10.302 8.203 1.00 0.00 C ATOM 701 CD GLN A 56 -9.024 9.771 7.137 1.00 0.00 C ATOM 702 OE1 GLN A 56 -9.091 8.563 6.896 1.00 0.00 O ATOM 703 NE2 GLN A 56 -9.753 10.672 6.488 1.00 0.00 N ATOM 0 H GLN A 56 -5.112 9.963 8.225 1.00 0.00 H new ATOM 0 HA GLN A 56 -6.713 10.494 10.529 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -6.888 8.533 8.216 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -8.094 8.594 9.486 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -8.651 10.901 8.916 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -7.353 10.964 7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.666 11.661 6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.400 10.374 5.758 1.00 0.00 H new ATOM 712 N GLU A 57 -4.921 7.756 10.438 1.00 0.00 N ATOM 713 CA GLU A 57 -4.405 6.668 11.260 1.00 0.00 C ATOM 714 C GLU A 57 -3.583 7.201 12.426 1.00 0.00 C ATOM 715 O GLU A 57 -3.457 6.545 13.461 1.00 0.00 O ATOM 716 CB GLU A 57 -3.558 5.713 10.414 1.00 0.00 C ATOM 717 CG GLU A 57 -4.359 4.845 9.454 1.00 0.00 C ATOM 718 CD GLU A 57 -3.458 3.982 8.616 1.00 0.00 C ATOM 719 OE1 GLU A 57 -2.264 4.086 8.762 1.00 0.00 O ATOM 720 OE2 GLU A 57 -3.962 3.139 7.911 1.00 0.00 O ATOM 0 H GLU A 57 -4.470 7.846 9.527 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.258 6.123 11.665 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.837 6.296 9.842 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.987 5.066 11.080 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.048 4.216 10.018 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.964 5.479 8.806 1.00 0.00 H new ATOM 727 N GLY A 58 -3.026 8.395 12.255 1.00 0.00 N ATOM 728 CA GLY A 58 -2.207 9.015 13.290 1.00 0.00 C ATOM 729 C GLY A 58 -0.725 8.768 13.042 1.00 0.00 C ATOM 730 O GLY A 58 0.092 8.864 13.958 1.00 0.00 O ATOM 0 H GLY A 58 -3.127 8.954 11.408 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.400 10.087 13.316 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.486 8.617 14.265 1.00 0.00 H new ATOM 734 N LYS A 59 -0.383 8.450 11.798 1.00 0.00 N ATOM 735 CA LYS A 59 1.000 8.174 11.430 1.00 0.00 C ATOM 736 C LYS A 59 1.752 9.460 11.110 1.00 0.00 C ATOM 737 O LYS A 59 2.944 9.580 11.392 1.00 0.00 O ATOM 738 CB LYS A 59 1.058 7.220 10.237 1.00 0.00 C ATOM 739 CG LYS A 59 0.403 5.867 10.480 1.00 0.00 C ATOM 740 CD LYS A 59 1.119 5.096 11.579 1.00 0.00 C ATOM 741 CE LYS A 59 0.466 3.744 11.824 1.00 0.00 C ATOM 742 NZ LYS A 59 1.140 2.989 12.915 1.00 0.00 N ATOM 0 H LYS A 59 -1.046 8.377 11.027 1.00 0.00 H new ATOM 0 HA LYS A 59 1.483 7.700 12.284 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.575 7.696 9.383 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.101 7.061 9.965 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.642 6.011 10.755 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.413 5.285 9.559 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.164 4.953 11.304 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.109 5.679 12.500 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.584 3.889 12.079 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.493 3.157 10.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.664 2.074 13.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.136 2.827 12.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.092 3.537 13.798 1.00 0.00 H new ATOM 756 N ILE A 60 1.047 10.419 10.520 1.00 0.00 N ATOM 757 CA ILE A 60 1.644 11.702 10.169 1.00 0.00 C ATOM 758 C ILE A 60 0.757 12.861 10.606 1.00 0.00 C ATOM 759 O ILE A 60 -0.409 12.667 10.951 1.00 0.00 O ATOM 760 CB ILE A 60 1.902 11.810 8.654 1.00 0.00 C ATOM 761 CG1 ILE A 60 0.580 11.777 7.883 1.00 0.00 C ATOM 762 CG2 ILE A 60 2.820 10.690 8.190 1.00 0.00 C ATOM 763 CD1 ILE A 60 0.730 12.047 6.403 1.00 0.00 C ATOM 0 H ILE A 60 0.061 10.332 10.275 1.00 0.00 H new ATOM 0 HA ILE A 60 2.597 11.759 10.696 1.00 0.00 H new ATOM 0 HB ILE A 60 2.393 12.762 8.453 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.115 10.801 8.019 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -0.098 12.516 8.311 1.00 0.00 H new ATOM 0 HG21 ILE A 60 2.992 10.781 7.118 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.772 10.758 8.717 1.00 0.00 H new ATOM 0 HG23 ILE A 60 2.355 9.727 8.402 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.249 12.007 5.925 1.00 0.00 H new ATOM 0 HD12 ILE A 60 1.166 13.035 6.256 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.381 11.294 5.960 1.00 0.00 H new ATOM 775 N LYS A 61 1.317 14.066 10.593 1.00 0.00 N ATOM 776 CA LYS A 61 0.547 15.271 10.877 1.00 0.00 C ATOM 777 C LYS A 61 0.204 16.020 9.597 1.00 0.00 C ATOM 778 O LYS A 61 0.949 15.971 8.618 1.00 0.00 O ATOM 779 CB LYS A 61 1.317 16.185 11.831 1.00 0.00 C ATOM 780 CG LYS A 61 1.494 15.623 13.235 1.00 0.00 C ATOM 781 CD LYS A 61 2.271 16.585 14.123 1.00 0.00 C ATOM 782 CE LYS A 61 2.323 16.092 15.561 1.00 0.00 C ATOM 783 NZ LYS A 61 3.156 16.974 16.423 1.00 0.00 N ATOM 0 H LYS A 61 2.302 14.234 10.389 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.385 14.967 11.353 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.301 16.387 11.407 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.797 17.141 11.898 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.517 15.427 13.676 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.018 14.669 13.183 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.285 16.699 13.739 1.00 0.00 H new ATOM 0 HD3 LYS A 61 1.805 17.570 14.091 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.311 16.042 15.964 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.725 15.079 15.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.056 16.683 17.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.153 16.897 16.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.841 17.960 16.318 1.00 0.00 H new ATOM 797 N GLU A 62 -0.928 16.716 9.609 1.00 0.00 N ATOM 798 CA GLU A 62 -1.444 17.361 8.408 1.00 0.00 C ATOM 799 C GLU A 62 -1.620 18.860 8.620 1.00 0.00 C ATOM 800 O GLU A 62 -2.225 19.290 9.602 1.00 0.00 O ATOM 801 CB GLU A 62 -2.775 16.730 7.990 1.00 0.00 C ATOM 802 CG GLU A 62 -3.424 17.379 6.776 1.00 0.00 C ATOM 803 CD GLU A 62 -4.705 16.685 6.406 1.00 0.00 C ATOM 804 OE1 GLU A 62 -5.047 15.724 7.053 1.00 0.00 O ATOM 805 OE2 GLU A 62 -5.400 17.181 5.549 1.00 0.00 O ATOM 0 H GLU A 62 -1.506 16.848 10.439 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.715 17.212 7.611 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.612 15.673 7.778 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.468 16.783 8.830 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.624 18.430 6.986 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.734 17.349 5.932 1.00 0.00 H new ATOM 812 N LYS A 63 -1.089 19.649 7.693 1.00 0.00 N ATOM 813 CA LYS A 63 -1.296 21.092 7.706 1.00 0.00 C ATOM 814 C LYS A 63 -1.801 21.587 6.356 1.00 0.00 C ATOM 815 O LYS A 63 -1.652 20.910 5.340 1.00 0.00 O ATOM 816 CB LYS A 63 -0.003 21.817 8.081 1.00 0.00 C ATOM 817 CG LYS A 63 0.437 21.613 9.525 1.00 0.00 C ATOM 818 CD LYS A 63 1.689 22.417 9.843 1.00 0.00 C ATOM 819 CE LYS A 63 2.090 22.265 11.302 1.00 0.00 C ATOM 820 NZ LYS A 63 3.301 23.064 11.632 1.00 0.00 N ATOM 0 H LYS A 63 -0.511 19.313 6.922 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.055 21.313 8.457 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.794 21.478 7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.134 22.884 7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.368 21.909 10.197 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.628 20.555 9.703 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.507 22.087 9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.514 23.469 9.620 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.264 22.578 11.940 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.279 21.214 11.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.541 22.933 12.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.097 22.748 11.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 3.113 24.071 11.450 1.00 0.00 H new ATOM 834 N THR A 64 -2.398 22.774 6.354 1.00 0.00 N ATOM 835 CA THR A 64 -2.884 23.385 5.122 1.00 0.00 C ATOM 836 C THR A 64 -2.320 24.789 4.945 1.00 0.00 C ATOM 837 O THR A 64 -2.528 25.663 5.787 1.00 0.00 O ATOM 838 CB THR A 64 -4.421 23.452 5.092 1.00 0.00 C ATOM 839 OG1 THR A 64 -4.962 22.131 5.220 1.00 0.00 O ATOM 840 CG2 THR A 64 -4.903 24.068 3.787 1.00 0.00 C ATOM 0 H THR A 64 -2.557 23.333 7.192 1.00 0.00 H new ATOM 0 HA THR A 64 -2.542 22.753 4.302 1.00 0.00 H new ATOM 0 HB THR A 64 -4.758 24.073 5.922 1.00 0.00 H new ATOM 0 HG1 THR A 64 -5.941 22.175 5.202 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.992 24.107 3.784 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.503 25.078 3.692 1.00 0.00 H new ATOM 0 HG23 THR A 64 -4.559 23.461 2.949 1.00 0.00 H new ATOM 848 N TYR A 65 -1.607 25.000 3.844 1.00 0.00 N ATOM 849 CA TYR A 65 -1.089 26.322 3.508 1.00 0.00 C ATOM 850 C TYR A 65 -1.870 26.943 2.358 1.00 0.00 C ATOM 851 O TYR A 65 -1.526 26.761 1.191 1.00 0.00 O ATOM 852 CB TYR A 65 0.397 26.239 3.149 1.00 0.00 C ATOM 853 CG TYR A 65 1.036 27.581 2.870 1.00 0.00 C ATOM 854 CD1 TYR A 65 1.342 28.454 3.904 1.00 0.00 C ATOM 855 CD2 TYR A 65 1.332 27.971 1.572 1.00 0.00 C ATOM 856 CE1 TYR A 65 1.926 29.681 3.654 1.00 0.00 C ATOM 857 CE2 TYR A 65 1.915 29.196 1.311 1.00 0.00 C ATOM 858 CZ TYR A 65 2.210 30.048 2.355 1.00 0.00 C ATOM 859 OH TYR A 65 2.793 31.269 2.100 1.00 0.00 O ATOM 0 H TYR A 65 -1.374 24.272 3.168 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.207 26.959 4.384 1.00 0.00 H new ATOM 0 HB2 TYR A 65 0.932 25.756 3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 65 0.514 25.603 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.120 28.170 4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.103 27.306 0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.159 30.349 4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 65 2.139 29.485 0.295 1.00 0.00 H new ATOM 0 HH TYR A 65 2.928 31.372 1.135 1.00 0.00 H new ATOM 869 N GLY A 66 -2.924 27.679 2.695 1.00 0.00 N ATOM 870 CA GLY A 66 -3.802 28.267 1.690 1.00 0.00 C ATOM 871 C GLY A 66 -4.545 27.189 0.910 1.00 0.00 C ATOM 872 O GLY A 66 -5.408 26.500 1.453 1.00 0.00 O ATOM 0 H GLY A 66 -3.191 27.883 3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.520 28.930 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.216 28.878 1.003 1.00 0.00 H new ATOM 876 N LYS A 67 -4.202 27.048 -0.366 1.00 0.00 N ATOM 877 CA LYS A 67 -4.793 26.013 -1.207 1.00 0.00 C ATOM 878 C LYS A 67 -3.865 24.812 -1.336 1.00 0.00 C ATOM 879 O LYS A 67 -4.156 23.867 -2.069 1.00 0.00 O ATOM 880 CB LYS A 67 -5.125 26.573 -2.591 1.00 0.00 C ATOM 881 CG LYS A 67 -6.173 27.677 -2.588 1.00 0.00 C ATOM 882 CD LYS A 67 -6.483 28.150 -4.000 1.00 0.00 C ATOM 883 CE LYS A 67 -7.498 29.284 -3.995 1.00 0.00 C ATOM 884 NZ LYS A 67 -7.829 29.741 -5.372 1.00 0.00 N ATOM 0 H LYS A 67 -3.518 27.637 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 67 -5.715 25.681 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -4.211 26.958 -3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -5.475 25.758 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -7.086 27.313 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -5.818 28.517 -1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -5.565 28.484 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -6.868 27.317 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -8.408 28.954 -3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.103 30.122 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -8.523 30.514 -5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -6.966 30.080 -5.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -8.230 28.949 -5.914 1.00 0.00 H new ATOM 898 N GLN A 68 -2.747 24.855 -0.621 1.00 0.00 N ATOM 899 CA GLN A 68 -1.756 23.787 -0.682 1.00 0.00 C ATOM 900 C GLN A 68 -1.837 22.890 0.547 1.00 0.00 C ATOM 901 O GLN A 68 -2.057 23.364 1.661 1.00 0.00 O ATOM 902 CB GLN A 68 -0.345 24.371 -0.803 1.00 0.00 C ATOM 903 CG GLN A 68 -0.133 25.235 -2.035 1.00 0.00 C ATOM 904 CD GLN A 68 1.268 25.810 -2.102 1.00 0.00 C ATOM 905 OE1 GLN A 68 2.144 25.445 -1.313 1.00 0.00 O ATOM 906 NE2 GLN A 68 1.488 26.719 -3.046 1.00 0.00 N ATOM 0 H GLN A 68 -2.504 25.619 0.009 1.00 0.00 H new ATOM 0 HA GLN A 68 -1.972 23.185 -1.565 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -0.133 24.966 0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 68 0.375 23.553 -0.818 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -0.322 24.641 -2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -0.858 26.049 -2.034 1.00 0.00 H new ATOM 0 HE21 GLN A 68 0.735 26.991 -3.677 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.410 27.144 -3.139 1.00 0.00 H new ATOM 915 N LYS A 69 -1.656 21.590 0.336 1.00 0.00 N ATOM 916 CA LYS A 69 -1.657 20.629 1.432 1.00 0.00 C ATOM 917 C LYS A 69 -0.239 20.251 1.835 1.00 0.00 C ATOM 918 O LYS A 69 0.610 19.989 0.982 1.00 0.00 O ATOM 919 CB LYS A 69 -2.447 19.377 1.046 1.00 0.00 C ATOM 920 CG LYS A 69 -3.899 19.640 0.669 1.00 0.00 C ATOM 921 CD LYS A 69 -4.634 20.375 1.780 1.00 0.00 C ATOM 922 CE LYS A 69 -4.657 19.559 3.064 1.00 0.00 C ATOM 923 NZ LYS A 69 -5.246 18.209 2.856 1.00 0.00 N ATOM 0 H LYS A 69 -1.507 21.178 -0.585 1.00 0.00 H new ATOM 0 HA LYS A 69 -2.139 21.101 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -1.949 18.892 0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -2.422 18.675 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -3.938 20.229 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -4.400 18.694 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.151 21.334 1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.655 20.588 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -3.642 19.456 3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.231 20.092 3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -5.706 17.892 3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -5.950 18.251 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -4.494 17.538 2.598 1.00 0.00 H new ATOM 937 N ILE A 70 0.014 20.222 3.139 1.00 0.00 N ATOM 938 CA ILE A 70 1.334 19.884 3.657 1.00 0.00 C ATOM 939 C ILE A 70 1.269 18.681 4.589 1.00 0.00 C ATOM 940 O ILE A 70 0.429 18.623 5.487 1.00 0.00 O ATOM 941 CB ILE A 70 1.967 21.070 4.408 1.00 0.00 C ATOM 942 CG1 ILE A 70 2.150 22.263 3.466 1.00 0.00 C ATOM 943 CG2 ILE A 70 3.298 20.663 5.021 1.00 0.00 C ATOM 944 CD1 ILE A 70 2.574 23.534 4.165 1.00 0.00 C ATOM 0 H ILE A 70 -0.680 20.429 3.858 1.00 0.00 H new ATOM 0 HA ILE A 70 1.955 19.638 2.796 1.00 0.00 H new ATOM 0 HB ILE A 70 1.295 21.368 5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 70 2.895 22.008 2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 70 1.213 22.445 2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 70 3.731 21.513 5.548 1.00 0.00 H new ATOM 0 HG22 ILE A 70 3.140 19.844 5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 70 3.978 20.340 4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.683 24.333 3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 70 1.819 23.815 4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 70 3.527 23.372 4.669 1.00 0.00 H new ATOM 956 N TYR A 71 2.162 17.721 4.369 1.00 0.00 N ATOM 957 CA TYR A 71 2.194 16.507 5.176 1.00 0.00 C ATOM 958 C TYR A 71 3.602 16.222 5.685 1.00 0.00 C ATOM 959 O TYR A 71 4.582 16.408 4.965 1.00 0.00 O ATOM 960 CB TYR A 71 1.675 15.314 4.370 1.00 0.00 C ATOM 961 CG TYR A 71 0.252 15.476 3.882 1.00 0.00 C ATOM 962 CD1 TYR A 71 -0.018 16.066 2.657 1.00 0.00 C ATOM 963 CD2 TYR A 71 -0.816 15.037 4.650 1.00 0.00 C ATOM 964 CE1 TYR A 71 -1.316 16.216 2.207 1.00 0.00 C ATOM 965 CE2 TYR A 71 -2.117 15.182 4.211 1.00 0.00 C ATOM 966 CZ TYR A 71 -2.364 15.772 2.988 1.00 0.00 C ATOM 967 OH TYR A 71 -3.658 15.917 2.545 1.00 0.00 O ATOM 0 H TYR A 71 2.873 17.761 3.639 1.00 0.00 H new ATOM 0 HA TYR A 71 1.544 16.662 6.037 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.328 15.157 3.511 1.00 0.00 H new ATOM 0 HB3 TYR A 71 1.737 14.417 4.986 1.00 0.00 H new ATOM 0 HD1 TYR A 71 0.800 16.414 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -0.627 14.574 5.607 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -1.509 16.678 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -2.938 14.835 4.822 1.00 0.00 H new ATOM 0 HH TYR A 71 -4.171 15.111 2.763 1.00 0.00 H new ATOM 977 N PHE A 72 3.694 15.769 6.930 1.00 0.00 N ATOM 978 CA PHE A 72 4.976 15.394 7.516 1.00 0.00 C ATOM 979 C PHE A 72 4.791 14.407 8.662 1.00 0.00 C ATOM 980 O PHE A 72 3.770 14.425 9.350 1.00 0.00 O ATOM 981 CB PHE A 72 5.723 16.636 8.007 1.00 0.00 C ATOM 982 CG PHE A 72 5.040 17.345 9.141 1.00 0.00 C ATOM 983 CD1 PHE A 72 4.044 18.279 8.896 1.00 0.00 C ATOM 984 CD2 PHE A 72 5.391 17.079 10.457 1.00 0.00 C ATOM 985 CE1 PHE A 72 3.417 18.933 9.938 1.00 0.00 C ATOM 986 CE2 PHE A 72 4.763 17.731 11.501 1.00 0.00 C ATOM 987 CZ PHE A 72 3.776 18.657 11.243 1.00 0.00 C ATOM 0 H PHE A 72 2.895 15.652 7.554 1.00 0.00 H new ATOM 0 HA PHE A 72 5.568 14.908 6.741 1.00 0.00 H new ATOM 0 HB2 PHE A 72 6.725 16.345 8.323 1.00 0.00 H new ATOM 0 HB3 PHE A 72 5.841 17.330 7.175 1.00 0.00 H new ATOM 0 HD1 PHE A 72 3.756 18.497 7.878 1.00 0.00 H new ATOM 0 HD2 PHE A 72 6.164 16.354 10.668 1.00 0.00 H new ATOM 0 HE1 PHE A 72 2.646 19.661 9.733 1.00 0.00 H new ATOM 0 HE2 PHE A 72 5.046 17.514 12.520 1.00 0.00 H new ATOM 0 HZ PHE A 72 3.284 19.166 12.059 1.00 0.00 H new ATOM 997 N ALA A 73 5.783 13.547 8.862 1.00 0.00 N ATOM 998 CA ALA A 73 5.737 12.559 9.933 1.00 0.00 C ATOM 999 C ALA A 73 6.238 13.144 11.246 1.00 0.00 C ATOM 1000 O ALA A 73 7.149 13.972 11.261 1.00 0.00 O ATOM 1001 CB ALA A 73 6.549 11.329 9.553 1.00 0.00 C ATOM 0 H ALA A 73 6.630 13.514 8.295 1.00 0.00 H new ATOM 0 HA ALA A 73 4.697 12.264 10.075 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.505 10.600 10.362 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.138 10.888 8.645 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.586 11.617 9.379 1.00 0.00 H new ATOM 1007 N ASP A 74 5.636 12.711 12.349 1.00 0.00 N ATOM 1008 CA ASP A 74 6.014 13.198 13.669 1.00 0.00 C ATOM 1009 C ASP A 74 5.459 12.299 14.768 1.00 0.00 C ATOM 1010 O ASP A 74 6.015 11.272 15.041 1.00 0.00 O ATOM 1011 CB ASP A 74 5.529 14.635 13.872 1.00 0.00 C ATOM 1012 CG ASP A 74 6.031 15.296 15.149 1.00 0.00 C ATOM 1013 OD1 ASP A 74 6.802 14.682 15.847 1.00 0.00 O ATOM 1014 OD2 ASP A 74 5.765 16.459 15.335 1.00 0.00 O ATOM 0 H ASP A 74 4.883 12.023 12.354 1.00 0.00 H new ATOM 0 HA ASP A 74 7.102 13.181 13.730 1.00 0.00 H new ATOM 0 HB2 ASP A 74 5.844 15.236 13.019 1.00 0.00 H new ATOM 0 HB3 ASP A 74 4.439 14.640 13.880 1.00 0.00 H new TER 1019 ASP A 74