USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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 NoAdj-H: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 78 ASN : amide:sc= -0.157 K(o=-0.4,f=-2.7!) USER MOD Set 1.2: A 79 GLN : amide:sc= -0.24 X(o=-0.4,f=-0.81) USER MOD Set 2.1: A 42 CYS SG : rot 133:sc= -68.6! USER MOD Set 2.2: A 47 CYS SG : rot -122:sc= -49.1! USER MOD Set 2.3: A 69 CYS SG : rot 157:sc= -62.6! USER MOD Set 2.4: A 73 CYS SG : rot -151:sc= -46.3! USER MOD Set 3.1: A 33 ASN : amide:sc= -8.13! C(o=-36!,f=-30!) USER MOD Set 3.2: A 36 TYR OH : rot 180:sc= -1.61 USER MOD Set 3.3: A 39 MET CE :methyl 147:sc= -8.93! (180deg=-8.96!) USER MOD Set 3.4: A 53 HIS : no HD1:sc= -17.6! C(o=-36!,f=-35!) USER MOD Set 4.1: A 29 CYS SG : rot -129:sc= -38.2! USER MOD Set 4.2: A 31 CYS SG : rot -129:sc= -39.3! USER MOD Set 4.3: A 56 CYS SG : rot -115:sc= -42.9! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.376 USER MOD Single : A 35 SER OG : rot 100:sc= 0.0146 USER MOD Single : A 44 ASN : amide:sc= -15.5! C(o=-16!,f=-25!) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.154 USER MOD Single : A 60 LYS NZ :NH3+ -118:sc= -1.01 (180deg=-3.16!) USER MOD Single : A 61 GLN : amide:sc= -1.09! K(o=-1.1!,f=-0.0043) USER MOD Single : A 64 LYS NZ :NH3+ -167:sc=-0.00885 (180deg=-0.283) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.0906 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot 180:sc= -0.0838 USER MOD Single : A 82 LYS NZ :NH3+ -149:sc= -0.107 (180deg=-0.711) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 167:sc= -1.26 (180deg=-1.41) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 6 THR OG1 : rot -150:sc= -1.37 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -6.830 16.222 3.272 1.00 25.00 N ATOM 2 CA GLN A 24 -5.715 16.842 2.567 1.00 25.00 C ATOM 3 C GLN A 24 -5.427 16.107 1.266 1.00 25.00 C ATOM 4 O GLN A 24 -5.687 14.909 1.144 1.00 25.00 O ATOM 5 CB GLN A 24 -4.472 16.838 3.453 1.00 50.00 C ATOM 6 CG GLN A 24 -4.736 17.706 4.684 1.00 50.00 C ATOM 7 CD GLN A 24 -3.520 17.710 5.602 1.00 50.00 C ATOM 8 OE1 GLN A 24 -2.674 16.818 5.526 1.00 50.00 O ATOM 9 NE2 GLN A 24 -3.382 18.671 6.472 1.00 50.00 N ATOM 0 HA GLN A 24 -5.985 17.871 2.331 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -4.228 15.820 3.756 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -3.614 17.220 2.900 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -4.970 18.725 4.375 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -5.605 17.329 5.223 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -4.084 19.408 6.533 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -2.572 18.685 7.092 1.00 50.00 H new ATOM 18 N GLU A 25 -4.895 16.843 0.295 1.00 50.00 N ATOM 19 CA GLU A 25 -4.578 16.273 -1.006 1.00 50.00 C ATOM 20 C GLU A 25 -3.096 15.894 -1.093 1.00 50.00 C ATOM 21 O GLU A 25 -2.234 16.766 -1.208 1.00 50.00 O ATOM 22 CB GLU A 25 -4.923 17.291 -2.097 1.00 50.00 C ATOM 23 CG GLU A 25 -4.879 16.615 -3.468 1.00 50.00 C ATOM 24 CD GLU A 25 -5.447 17.549 -4.533 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.657 17.707 -4.571 1.00 50.00 O ATOM 26 OE2 GLU A 25 -4.664 18.090 -5.298 1.00 50.00 O ATOM 0 H GLU A 25 -4.675 17.835 0.386 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.166 15.366 -1.146 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -5.914 17.708 -1.918 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.218 18.122 -2.068 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -3.852 16.348 -3.718 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -5.452 15.688 -3.443 1.00 50.00 H new ATOM 33 N GLU A 26 -2.808 14.589 -1.040 1.00 12.50 N ATOM 34 CA GLU A 26 -1.427 14.107 -1.117 1.00 12.50 C ATOM 35 C GLU A 26 -1.360 12.696 -1.718 1.00 12.50 C ATOM 36 O GLU A 26 -2.027 11.778 -1.237 1.00 12.50 O ATOM 37 CB GLU A 26 -0.810 14.094 0.288 1.00 12.50 C ATOM 38 CG GLU A 26 0.689 13.794 0.191 1.00 12.50 C ATOM 39 CD GLU A 26 1.305 13.694 1.585 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.813 14.357 2.485 1.00 50.00 O ATOM 41 OE2 GLU A 26 2.263 12.954 1.735 1.00 50.00 O ATOM 0 H GLU A 26 -3.508 13.853 -0.945 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.867 14.781 -1.766 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.967 15.057 0.774 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -1.302 13.342 0.905 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.845 12.861 -0.350 1.00 12.50 H new ATOM 0 HG3 GLU A 26 1.187 14.579 -0.378 1.00 12.50 H new ATOM 48 N VAL A 27 -0.536 12.531 -2.762 1.00 12.50 N ATOM 49 CA VAL A 27 -0.366 11.226 -3.415 1.00 12.50 C ATOM 50 C VAL A 27 0.286 10.253 -2.437 1.00 12.50 C ATOM 51 O VAL A 27 0.836 10.682 -1.423 1.00 12.50 O ATOM 52 CB VAL A 27 0.499 11.383 -4.674 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.786 10.012 -5.300 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.244 12.252 -5.692 1.00 16.66 C ATOM 0 H VAL A 27 0.021 13.281 -3.171 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.339 10.834 -3.710 1.00 12.50 H new ATOM 0 HB VAL A 27 1.443 11.852 -4.397 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.400 10.140 -6.191 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.316 9.388 -4.581 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.154 9.533 -5.573 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.367 12.366 -6.588 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.189 11.777 -5.955 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.440 13.233 -5.259 1.00 16.66 H new ATOM 64 N TYR A 28 0.207 8.945 -2.716 1.00 12.50 N ATOM 65 CA TYR A 28 0.784 7.965 -1.797 1.00 12.50 C ATOM 66 C TYR A 28 1.199 6.655 -2.484 1.00 12.50 C ATOM 67 O TYR A 28 2.388 6.336 -2.548 1.00 12.50 O ATOM 68 CB TYR A 28 -0.238 7.645 -0.702 1.00 12.50 C ATOM 69 CG TYR A 28 -0.335 8.795 0.270 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.774 9.148 1.046 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.534 9.506 0.397 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.687 10.210 1.949 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.621 10.569 1.302 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.508 10.921 2.077 1.00 12.50 C ATOM 75 OH TYR A 28 -0.593 11.967 2.967 1.00 12.50 O ATOM 0 H TYR A 28 -0.238 8.553 -3.546 1.00 12.50 H new ATOM 0 HA TYR A 28 1.689 8.412 -1.385 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.213 7.454 -1.149 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.055 6.737 -0.175 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.699 8.599 0.947 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.390 9.234 -0.203 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.544 10.481 2.548 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.545 11.118 1.403 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.492 12.355 2.931 1.00 12.50 H new ATOM 85 N CYS A 29 0.211 5.876 -2.940 1.00 12.50 N ATOM 86 CA CYS A 29 0.479 4.569 -3.562 1.00 12.50 C ATOM 87 C CYS A 29 1.274 4.670 -4.858 1.00 12.50 C ATOM 88 O CYS A 29 1.318 3.714 -5.635 1.00 12.50 O ATOM 89 CB CYS A 29 -0.845 3.841 -3.830 1.00 12.50 C ATOM 90 SG CYS A 29 -1.300 3.918 -5.608 1.00 12.50 S ATOM 0 H CYS A 29 -0.777 6.124 -2.892 1.00 12.50 H new ATOM 0 HA CYS A 29 1.091 4.007 -2.857 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.760 2.800 -3.519 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.637 4.289 -3.230 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.523 4.344 -5.725 1.00 12.50 H new ATOM 95 N PHE A 30 1.895 5.813 -5.094 1.00 12.50 N ATOM 96 CA PHE A 30 2.672 6.005 -6.309 1.00 12.50 C ATOM 97 C PHE A 30 1.759 5.951 -7.535 1.00 12.50 C ATOM 98 O PHE A 30 2.194 6.238 -8.650 1.00 12.50 O ATOM 99 CB PHE A 30 3.771 4.935 -6.420 1.00 16.66 C ATOM 100 CG PHE A 30 4.699 5.277 -7.564 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.638 6.304 -7.421 1.00 16.66 C ATOM 102 CD2 PHE A 30 4.611 4.572 -8.773 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.492 6.624 -8.483 1.00 50.00 C ATOM 104 CE2 PHE A 30 5.466 4.890 -9.834 1.00 50.00 C ATOM 105 CZ PHE A 30 6.405 5.919 -9.689 1.00 50.00 C ATOM 0 H PHE A 30 1.878 6.617 -4.467 1.00 12.50 H new ATOM 0 HA PHE A 30 3.145 6.986 -6.265 1.00 12.50 H new ATOM 0 HB2 PHE A 30 4.333 4.878 -5.488 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.323 3.955 -6.583 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.704 6.850 -6.491 1.00 16.66 H new ATOM 0 HD2 PHE A 30 3.882 3.783 -8.885 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.218 7.415 -8.372 1.00 50.00 H new ATOM 0 HE2 PHE A 30 5.402 4.343 -10.763 1.00 50.00 H new ATOM 0 HZ PHE A 30 7.063 6.169 -10.509 1.00 50.00 H new ATOM 115 N CYS A 31 0.483 5.611 -7.317 1.00 12.50 N ATOM 116 CA CYS A 31 -0.480 5.561 -8.410 1.00 12.50 C ATOM 117 C CYS A 31 -0.667 6.969 -8.965 1.00 12.50 C ATOM 118 O CYS A 31 -1.422 7.189 -9.914 1.00 12.50 O ATOM 119 CB CYS A 31 -1.827 5.005 -7.926 1.00 12.50 C ATOM 120 SG CYS A 31 -1.616 4.073 -6.363 1.00 12.50 S ATOM 0 H CYS A 31 0.102 5.370 -6.402 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.103 4.899 -9.189 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.531 5.823 -7.776 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.253 4.354 -8.689 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.175 2.905 -6.476 1.00 12.50 H new ATOM 125 N ARG A 32 0.052 7.914 -8.352 1.00 12.50 N ATOM 126 CA ARG A 32 0.013 9.315 -8.754 1.00 12.50 C ATOM 127 C ARG A 32 -1.353 9.931 -8.485 1.00 12.50 C ATOM 128 O ARG A 32 -1.777 10.862 -9.167 1.00 12.50 O ATOM 129 CB ARG A 32 0.403 9.449 -10.224 1.00 12.50 C ATOM 130 CG ARG A 32 1.873 9.058 -10.369 1.00 12.50 C ATOM 131 CD ARG A 32 2.373 9.408 -11.760 1.00 50.00 C ATOM 132 NE ARG A 32 3.759 9.007 -11.871 1.00 50.00 N ATOM 133 CZ ARG A 32 4.387 9.022 -13.029 1.00 50.00 C ATOM 134 NH1 ARG A 32 3.771 9.435 -14.102 1.00 50.00 N ATOM 135 NH2 ARG A 32 5.623 8.626 -13.087 1.00 50.00 N ATOM 0 H ARG A 32 0.674 7.726 -7.566 1.00 12.50 H new ATOM 0 HA ARG A 32 0.737 9.866 -8.153 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.223 8.807 -10.843 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.247 10.472 -10.566 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.470 9.576 -9.619 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.992 7.989 -10.190 1.00 12.50 H new ATOM 0 HD2 ARG A 32 1.772 8.902 -12.516 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.274 10.479 -11.938 1.00 50.00 H new ATOM 0 HE ARG A 32 4.260 8.706 -11.035 1.00 50.00 H new ATOM 0 HH11 ARG A 32 2.802 9.747 -14.045 1.00 50.00 H new ATOM 0 HH12 ARG A 32 4.259 9.446 -14.998 1.00 50.00 H new ATOM 0 HH21 ARG A 32 6.097 8.308 -12.242 1.00 50.00 H new ATOM 0 HH22 ARG A 32 6.120 8.633 -13.978 1.00 50.00 H new ATOM 149 N ASN A 33 -2.008 9.419 -7.450 1.00 12.50 N ATOM 150 CA ASN A 33 -3.310 9.925 -7.030 1.00 12.50 C ATOM 151 C ASN A 33 -3.334 10.055 -5.501 1.00 12.50 C ATOM 152 O ASN A 33 -2.608 9.358 -4.793 1.00 12.50 O ATOM 153 CB ASN A 33 -4.453 9.033 -7.547 1.00 12.50 C ATOM 154 CG ASN A 33 -4.270 7.582 -7.119 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.509 6.673 -7.915 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.881 7.301 -5.909 1.00 50.00 N ATOM 0 H ASN A 33 -1.656 8.648 -6.882 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.468 10.911 -7.466 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.405 9.407 -7.171 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.496 9.089 -8.635 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.774 6.328 -5.621 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.683 8.053 -5.249 1.00 50.00 H new ATOM 163 N VAL A 34 -4.133 10.992 -5.015 1.00 12.50 N ATOM 164 CA VAL A 34 -4.223 11.283 -3.583 1.00 12.50 C ATOM 165 C VAL A 34 -5.020 10.245 -2.796 1.00 12.50 C ATOM 166 O VAL A 34 -5.755 9.448 -3.364 1.00 12.50 O ATOM 167 CB VAL A 34 -4.878 12.653 -3.432 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.396 12.840 -2.009 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.845 13.726 -3.745 1.00 12.50 C ATOM 0 H VAL A 34 -4.738 11.573 -5.595 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.214 11.261 -3.171 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.720 12.730 -4.120 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.860 13.822 -1.917 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.132 12.068 -1.785 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.566 12.764 -1.307 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.300 14.711 -3.641 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.008 13.638 -3.052 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.486 13.599 -4.766 1.00 12.50 H new ATOM 179 N SER A 35 -4.864 10.299 -1.469 1.00 12.50 N ATOM 180 CA SER A 35 -5.570 9.401 -0.562 1.00 12.50 C ATOM 181 C SER A 35 -7.070 9.653 -0.613 1.00 12.50 C ATOM 182 O SER A 35 -7.586 10.486 0.130 1.00 12.50 O ATOM 183 CB SER A 35 -5.082 9.616 0.875 1.00 12.50 C ATOM 184 OG SER A 35 -5.928 8.908 1.775 1.00 12.50 O ATOM 0 H SER A 35 -4.248 10.963 -1.000 1.00 12.50 H new ATOM 0 HA SER A 35 -5.366 8.377 -0.876 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.054 9.269 0.977 1.00 12.50 H new ATOM 0 HB3 SER A 35 -5.085 10.679 1.116 1.00 12.50 H new ATOM 0 HG SER A 35 -5.496 8.068 2.038 1.00 12.50 H new ATOM 190 N TYR A 36 -7.772 8.921 -1.471 1.00 12.50 N ATOM 191 CA TYR A 36 -9.217 9.086 -1.562 1.00 12.50 C ATOM 192 C TYR A 36 -9.838 8.823 -0.196 1.00 12.50 C ATOM 193 O TYR A 36 -10.629 9.623 0.308 1.00 12.50 O ATOM 194 CB TYR A 36 -9.839 8.129 -2.590 1.00 12.50 C ATOM 195 CG TYR A 36 -8.780 7.476 -3.452 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.915 8.254 -4.229 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.670 6.083 -3.469 1.00 12.50 C ATOM 198 CE1 TYR A 36 -6.935 7.636 -5.025 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.695 5.464 -4.262 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.825 6.236 -5.040 1.00 12.50 C ATOM 201 OH TYR A 36 -5.861 5.613 -5.812 1.00 12.50 O ATOM 0 H TYR A 36 -7.375 8.223 -2.100 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.418 10.107 -1.888 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.413 7.360 -2.072 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.538 8.677 -3.223 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.000 9.331 -4.217 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.338 5.482 -2.870 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.267 8.237 -5.624 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.615 4.387 -4.273 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.929 4.642 -5.700 1.00 12.50 H new ATOM 211 N GLY A 37 -9.466 7.694 0.405 1.00 16.66 N ATOM 212 CA GLY A 37 -9.984 7.324 1.718 1.00 16.66 C ATOM 213 C GLY A 37 -9.396 5.993 2.189 1.00 16.66 C ATOM 214 O GLY A 37 -8.647 5.947 3.164 1.00 16.66 O ATOM 0 H GLY A 37 -8.810 7.023 0.004 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.746 8.106 2.439 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.071 7.250 1.676 1.00 16.66 H new ATOM 218 N PRO A 38 -9.726 4.923 1.510 1.00 12.50 N ATOM 219 CA PRO A 38 -9.227 3.554 1.849 1.00 12.50 C ATOM 220 C PRO A 38 -7.757 3.377 1.468 1.00 12.50 C ATOM 221 O PRO A 38 -7.431 3.237 0.288 1.00 12.50 O ATOM 222 CB PRO A 38 -10.126 2.631 1.021 1.00 50.00 C ATOM 223 CG PRO A 38 -10.588 3.454 -0.136 1.00 50.00 C ATOM 224 CD PRO A 38 -10.617 4.906 0.338 1.00 50.00 C ATOM 0 HA PRO A 38 -9.270 3.347 2.918 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.579 1.751 0.683 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.971 2.274 1.610 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.915 3.338 -0.986 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.577 3.136 -0.467 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.266 5.585 -0.439 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.627 5.218 0.602 1.00 50.00 H new ATOM 232 N MET A 39 -6.875 3.400 2.470 1.00 12.50 N ATOM 233 CA MET A 39 -5.443 3.256 2.216 1.00 12.50 C ATOM 234 C MET A 39 -4.764 2.358 3.247 1.00 12.50 C ATOM 235 O MET A 39 -5.380 1.893 4.204 1.00 12.50 O ATOM 236 CB MET A 39 -4.764 4.628 2.240 1.00 12.50 C ATOM 237 CG MET A 39 -5.524 5.609 1.345 1.00 12.50 C ATOM 238 SD MET A 39 -4.432 6.984 0.920 1.00 12.50 S ATOM 239 CE MET A 39 -3.163 6.027 0.067 1.00 12.50 C ATOM 0 H MET A 39 -7.124 3.516 3.452 1.00 12.50 H new ATOM 0 HA MET A 39 -5.339 2.795 1.234 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.730 5.007 3.261 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.733 4.538 1.899 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.866 5.106 0.440 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.411 5.978 1.859 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.736 6.625 -0.738 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.378 5.754 0.772 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.607 5.123 -0.349 1.00 12.50 H new ATOM 249 N VAL A 40 -3.473 2.132 3.025 1.00 12.50 N ATOM 250 CA VAL A 40 -2.658 1.306 3.909 1.00 12.50 C ATOM 251 C VAL A 40 -1.191 1.671 3.741 1.00 12.50 C ATOM 252 O VAL A 40 -0.795 2.188 2.698 1.00 12.50 O ATOM 253 CB VAL A 40 -2.846 -0.178 3.581 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.563 -0.410 2.092 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.875 -1.021 4.425 1.00 12.50 C ATOM 0 H VAL A 40 -2.963 2.515 2.229 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.971 1.486 4.938 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.871 -0.472 3.808 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.696 -1.466 1.857 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.253 0.185 1.494 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.538 -0.114 1.866 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.011 -2.077 4.190 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.849 -0.728 4.201 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.076 -0.856 5.484 1.00 12.50 H new ATOM 265 N ALA A 41 -0.387 1.399 4.760 1.00 12.50 N ATOM 266 CA ALA A 41 1.036 1.710 4.691 1.00 12.50 C ATOM 267 C ALA A 41 1.856 0.444 4.452 1.00 12.50 C ATOM 268 O ALA A 41 1.636 -0.578 5.101 1.00 12.50 O ATOM 269 CB ALA A 41 1.481 2.382 5.989 1.00 50.00 C ATOM 0 H ALA A 41 -0.690 0.969 5.634 1.00 12.50 H new ATOM 0 HA ALA A 41 1.203 2.390 3.855 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.545 2.613 5.933 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.917 3.303 6.134 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.299 1.710 6.828 1.00 50.00 H new ATOM 275 N CYS A 42 2.803 0.525 3.514 1.00 12.50 N ATOM 276 CA CYS A 42 3.660 -0.617 3.188 1.00 12.50 C ATOM 277 C CYS A 42 4.334 -1.169 4.447 1.00 12.50 C ATOM 278 O CYS A 42 5.217 -0.531 5.021 1.00 12.50 O ATOM 279 CB CYS A 42 4.739 -0.197 2.172 1.00 12.50 C ATOM 280 SG CYS A 42 4.991 -1.573 0.925 1.00 12.50 S ATOM 0 H CYS A 42 2.995 1.366 2.969 1.00 12.50 H new ATOM 0 HA CYS A 42 3.034 -1.397 2.754 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.438 0.719 1.663 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.675 0.017 2.687 1.00 12.50 H new ATOM 0 HG CYS A 42 5.007 -1.073 -0.275 1.00 12.50 H new ATOM 285 N ASP A 43 3.913 -2.364 4.866 1.00 12.50 N ATOM 286 CA ASP A 43 4.486 -2.997 6.050 1.00 12.50 C ATOM 287 C ASP A 43 5.642 -3.903 5.637 1.00 12.50 C ATOM 288 O ASP A 43 5.760 -5.037 6.106 1.00 12.50 O ATOM 289 CB ASP A 43 3.416 -3.820 6.775 1.00 12.50 C ATOM 290 CG ASP A 43 3.810 -4.005 8.237 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.479 -3.140 9.033 1.00 12.50 O ATOM 292 OD2 ASP A 43 4.440 -5.005 8.541 1.00 12.50 O ATOM 0 H ASP A 43 3.183 -2.907 4.406 1.00 12.50 H new ATOM 0 HA ASP A 43 4.855 -2.224 6.724 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.451 -3.317 6.710 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.303 -4.791 6.293 1.00 12.50 H new ATOM 297 N ASN A 44 6.484 -3.392 4.737 1.00 12.50 N ATOM 298 CA ASN A 44 7.622 -4.159 4.238 1.00 12.50 C ATOM 299 C ASN A 44 8.920 -3.374 4.418 1.00 12.50 C ATOM 300 O ASN A 44 9.012 -2.212 4.013 1.00 12.50 O ATOM 301 CB ASN A 44 7.402 -4.489 2.751 1.00 12.50 C ATOM 302 CG ASN A 44 8.714 -4.873 2.062 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.665 -5.301 2.713 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.816 -4.748 0.768 1.00 12.50 N ATOM 0 H ASN A 44 6.399 -2.456 4.342 1.00 12.50 H new ATOM 0 HA ASN A 44 7.703 -5.085 4.807 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.689 -5.308 2.661 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.964 -3.628 2.247 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.684 -5.005 0.298 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.028 -4.393 0.226 1.00 12.50 H new ATOM 311 N PRO A 45 9.924 -3.994 5.001 1.00 12.50 N ATOM 312 CA PRO A 45 11.255 -3.352 5.235 1.00 12.50 C ATOM 313 C PRO A 45 11.854 -2.770 3.948 1.00 12.50 C ATOM 314 O PRO A 45 12.841 -2.032 3.994 1.00 12.50 O ATOM 315 CB PRO A 45 12.136 -4.487 5.784 1.00 25.00 C ATOM 316 CG PRO A 45 11.371 -5.754 5.574 1.00 25.00 C ATOM 317 CD PRO A 45 9.897 -5.372 5.512 1.00 25.00 C ATOM 0 HA PRO A 45 11.176 -2.507 5.919 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.094 -4.521 5.265 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.352 -4.334 6.841 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.682 -6.245 4.652 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.555 -6.456 6.387 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.338 -6.035 4.852 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.426 -5.428 6.493 1.00 25.00 H new ATOM 325 N ALA A 46 11.246 -3.103 2.809 1.00 12.50 N ATOM 326 CA ALA A 46 11.713 -2.608 1.514 1.00 12.50 C ATOM 327 C ALA A 46 10.749 -1.555 0.972 1.00 12.50 C ATOM 328 O ALA A 46 11.155 -0.426 0.697 1.00 12.50 O ATOM 329 CB ALA A 46 11.826 -3.762 0.514 1.00 50.00 C ATOM 0 H ALA A 46 10.430 -3.713 2.757 1.00 12.50 H new ATOM 0 HA ALA A 46 12.696 -2.157 1.652 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.174 -3.379 -0.445 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.535 -4.500 0.889 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.849 -4.229 0.385 1.00 50.00 H new ATOM 335 N CYS A 47 9.473 -1.949 0.836 1.00 12.50 N ATOM 336 CA CYS A 47 8.402 -1.065 0.343 1.00 12.50 C ATOM 337 C CYS A 47 8.910 0.371 0.106 1.00 12.50 C ATOM 338 O CYS A 47 9.194 1.094 1.062 1.00 12.50 O ATOM 339 CB CYS A 47 7.280 -1.022 1.385 1.00 12.50 C ATOM 340 SG CYS A 47 5.795 -1.983 0.846 1.00 12.50 S ATOM 0 H CYS A 47 9.153 -2.890 1.065 1.00 12.50 H new ATOM 0 HA CYS A 47 8.045 -1.462 -0.607 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.647 -1.423 2.330 1.00 12.50 H new ATOM 0 HB3 CYS A 47 6.995 0.014 1.567 1.00 12.50 H new ATOM 0 HG CYS A 47 4.758 -1.200 0.819 1.00 12.50 H new ATOM 345 N PRO A 48 9.037 0.789 -1.133 1.00 12.50 N ATOM 346 CA PRO A 48 9.534 2.160 -1.485 1.00 12.50 C ATOM 347 C PRO A 48 8.733 3.279 -0.815 1.00 12.50 C ATOM 348 O PRO A 48 9.264 4.361 -0.561 1.00 12.50 O ATOM 349 CB PRO A 48 9.402 2.236 -3.013 1.00 25.00 C ATOM 350 CG PRO A 48 8.568 1.065 -3.423 1.00 25.00 C ATOM 351 CD PRO A 48 8.717 0.008 -2.334 1.00 25.00 C ATOM 0 HA PRO A 48 10.556 2.305 -1.134 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.933 3.172 -3.316 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.382 2.201 -3.490 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.524 1.356 -3.537 1.00 25.00 H new ATOM 0 HG3 PRO A 48 8.897 0.675 -4.386 1.00 25.00 H new ATOM 0 HD2 PRO A 48 7.800 -0.567 -2.205 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.508 -0.703 -2.572 1.00 25.00 H new ATOM 359 N PHE A 49 7.465 3.009 -0.528 1.00 12.50 N ATOM 360 CA PHE A 49 6.603 3.999 0.118 1.00 12.50 C ATOM 361 C PHE A 49 5.952 3.388 1.359 1.00 12.50 C ATOM 362 O PHE A 49 6.260 2.254 1.725 1.00 12.50 O ATOM 363 CB PHE A 49 5.526 4.476 -0.867 1.00 50.00 C ATOM 364 CG PHE A 49 5.899 5.832 -1.417 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.766 5.926 -2.514 1.00 50.00 C ATOM 366 CD2 PHE A 49 5.373 6.991 -0.837 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.108 7.183 -3.027 1.00 50.00 C ATOM 368 CE2 PHE A 49 5.715 8.247 -1.352 1.00 50.00 C ATOM 369 CZ PHE A 49 6.581 8.343 -2.446 1.00 50.00 C ATOM 0 H PHE A 49 7.010 2.119 -0.730 1.00 12.50 H new ATOM 0 HA PHE A 49 7.205 4.856 0.421 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.422 3.759 -1.682 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.560 4.530 -0.365 1.00 50.00 H new ATOM 0 HD1 PHE A 49 7.170 5.030 -2.963 1.00 50.00 H new ATOM 0 HD2 PHE A 49 4.704 6.917 0.007 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.778 7.258 -3.871 1.00 50.00 H new ATOM 0 HE2 PHE A 49 5.310 9.142 -0.904 1.00 50.00 H new ATOM 0 HZ PHE A 49 6.843 9.312 -2.843 1.00 50.00 H new ATOM 379 N GLU A 50 5.054 4.133 2.006 1.00 12.50 N ATOM 380 CA GLU A 50 4.381 3.623 3.201 1.00 12.50 C ATOM 381 C GLU A 50 2.935 4.108 3.262 1.00 12.50 C ATOM 382 O GLU A 50 2.386 4.315 4.341 1.00 12.50 O ATOM 383 CB GLU A 50 5.139 4.046 4.468 1.00 12.50 C ATOM 384 CG GLU A 50 6.096 2.918 4.875 1.00 12.50 C ATOM 385 CD GLU A 50 6.651 3.153 6.282 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.560 4.272 6.764 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.164 2.207 6.854 1.00 12.50 O ATOM 0 H GLU A 50 4.779 5.075 1.729 1.00 12.50 H new ATOM 0 HA GLU A 50 4.374 2.534 3.145 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.696 4.965 4.285 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.437 4.254 5.275 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.573 1.962 4.841 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.918 2.857 4.161 1.00 12.50 H new ATOM 394 N TRP A 51 2.323 4.264 2.091 1.00 12.50 N ATOM 395 CA TRP A 51 0.931 4.700 2.000 1.00 12.50 C ATOM 396 C TRP A 51 0.386 4.365 0.613 1.00 12.50 C ATOM 397 O TRP A 51 0.917 4.821 -0.402 1.00 12.50 O ATOM 398 CB TRP A 51 0.811 6.203 2.272 1.00 12.50 C ATOM 399 CG TRP A 51 0.878 6.462 3.750 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.739 7.319 4.347 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.072 5.882 4.823 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.517 7.299 5.712 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.504 6.427 6.056 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.975 4.940 4.850 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -0.083 6.061 7.268 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.569 4.569 6.069 1.00 12.50 C ATOM 407 CH2 TRP A 51 -1.121 5.124 7.275 1.00 12.50 C ATOM 0 H TRP A 51 2.770 4.095 1.190 1.00 12.50 H new ATOM 0 HA TRP A 51 0.346 4.176 2.756 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.613 6.739 1.763 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.129 6.580 1.870 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.479 7.921 3.840 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.039 7.861 6.384 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.324 4.500 3.928 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.262 6.498 8.193 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.376 3.851 6.076 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.577 4.829 8.209 1.00 12.50 H new ATOM 418 N PHE A 52 -0.646 3.526 0.574 1.00 12.50 N ATOM 419 CA PHE A 52 -1.236 3.089 -0.691 1.00 12.50 C ATOM 420 C PHE A 52 -2.743 2.942 -0.541 1.00 12.50 C ATOM 421 O PHE A 52 -3.222 2.548 0.517 1.00 12.50 O ATOM 422 CB PHE A 52 -0.629 1.740 -1.106 1.00 12.50 C ATOM 423 CG PHE A 52 0.880 1.837 -1.131 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.585 2.040 0.058 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.573 1.736 -2.344 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.976 2.144 0.041 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.968 1.836 -2.360 1.00 12.50 C ATOM 428 CZ PHE A 52 3.669 2.040 -1.167 1.00 12.50 C ATOM 0 H PHE A 52 -1.092 3.134 1.403 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.024 3.835 -1.457 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.940 0.962 -0.409 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.999 1.453 -2.090 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.051 2.117 0.994 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.031 1.581 -3.265 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.517 2.305 0.962 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.504 1.756 -3.294 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.746 2.117 -1.180 1.00 12.50 H new ATOM 438 N HIS A 53 -3.492 3.265 -1.595 1.00 12.50 N ATOM 439 CA HIS A 53 -4.951 3.163 -1.527 1.00 12.50 C ATOM 440 C HIS A 53 -5.423 1.766 -1.868 1.00 12.50 C ATOM 441 O HIS A 53 -4.692 0.968 -2.451 1.00 12.50 O ATOM 442 CB HIS A 53 -5.645 4.122 -2.497 1.00 12.50 C ATOM 443 CG HIS A 53 -4.842 5.366 -2.686 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.584 5.345 -3.243 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.115 6.674 -2.416 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.139 6.610 -3.296 1.00 12.50 C ATOM 447 NE2 HIS A 53 -4.037 7.465 -2.804 1.00 12.50 N ATOM 0 H HIS A 53 -3.124 3.593 -2.488 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.213 3.420 -0.501 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.791 3.630 -3.458 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.634 4.378 -2.116 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.028 7.040 -1.970 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.175 6.899 -3.688 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.952 8.479 -2.728 1.00 12.50 H new ATOM 456 N TYR A 54 -6.674 1.500 -1.527 1.00 12.50 N ATOM 457 CA TYR A 54 -7.274 0.217 -1.824 1.00 12.50 C ATOM 458 C TYR A 54 -7.683 0.219 -3.291 1.00 12.50 C ATOM 459 O TYR A 54 -7.868 -0.832 -3.902 1.00 12.50 O ATOM 460 CB TYR A 54 -8.465 -0.023 -0.896 1.00 12.50 C ATOM 461 CG TYR A 54 -7.984 -0.143 0.543 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.627 0.034 0.860 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.898 -0.446 1.557 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.194 -0.087 2.182 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.462 -0.567 2.881 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.110 -0.390 3.193 1.00 50.00 C ATOM 467 OH TYR A 54 -6.682 -0.510 4.499 1.00 50.00 O ATOM 0 H TYR A 54 -7.289 2.156 -1.046 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.569 -0.597 -1.656 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.177 0.798 -0.984 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.989 -0.932 -1.190 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.917 0.264 0.079 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.942 -0.587 1.318 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.151 0.054 2.423 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.170 -0.797 3.663 1.00 12.50 H new ATOM 0 HH TYR A 54 -7.446 -0.722 5.075 1.00 50.00 H new ATOM 477 N GLY A 55 -7.751 1.429 -3.857 1.00 12.50 N ATOM 478 CA GLY A 55 -8.053 1.603 -5.270 1.00 12.50 C ATOM 479 C GLY A 55 -6.743 1.473 -6.037 1.00 12.50 C ATOM 480 O GLY A 55 -6.703 0.972 -7.163 1.00 12.50 O ATOM 0 H GLY A 55 -7.599 2.301 -3.351 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.769 0.852 -5.604 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.507 2.578 -5.448 1.00 12.50 H new ATOM 484 N CYS A 56 -5.663 1.897 -5.370 1.00 12.50 N ATOM 485 CA CYS A 56 -4.314 1.804 -5.920 1.00 12.50 C ATOM 486 C CYS A 56 -3.926 0.332 -5.991 1.00 12.50 C ATOM 487 O CYS A 56 -3.331 -0.123 -6.967 1.00 12.50 O ATOM 488 CB CYS A 56 -3.336 2.547 -4.991 1.00 12.50 C ATOM 489 SG CYS A 56 -2.147 3.566 -5.940 1.00 12.50 S ATOM 0 H CYS A 56 -5.703 2.311 -4.439 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.277 2.251 -6.914 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -3.896 3.184 -4.306 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.792 1.825 -4.382 1.00 12.50 H new ATOM 0 HG CYS A 56 -0.945 3.102 -5.769 1.00 12.50 H new ATOM 494 N VAL A 57 -4.280 -0.405 -4.936 1.00 12.50 N ATOM 495 CA VAL A 57 -3.968 -1.828 -4.861 1.00 12.50 C ATOM 496 C VAL A 57 -5.247 -2.678 -4.953 1.00 12.50 C ATOM 497 O VAL A 57 -6.152 -2.378 -5.739 1.00 12.50 O ATOM 498 CB VAL A 57 -3.242 -2.130 -3.545 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.024 -1.214 -3.384 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.204 -1.914 -2.371 1.00 12.50 C ATOM 0 H VAL A 57 -4.781 -0.039 -4.126 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.324 -2.083 -5.703 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.903 -3.166 -3.559 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.520 -1.441 -2.445 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.336 -1.375 -4.214 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.349 -0.174 -3.379 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.689 -2.128 -1.435 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.548 -0.880 -2.368 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.060 -2.580 -2.475 1.00 12.50 H new ATOM 510 N GLY A 58 -5.305 -3.748 -4.140 1.00 12.50 N ATOM 511 CA GLY A 58 -6.462 -4.640 -4.130 1.00 12.50 C ATOM 512 C GLY A 58 -6.700 -5.221 -2.735 1.00 12.50 C ATOM 513 O GLY A 58 -6.009 -6.151 -2.318 1.00 12.50 O ATOM 0 H GLY A 58 -4.565 -4.009 -3.488 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.348 -4.095 -4.456 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.306 -5.450 -4.843 1.00 12.50 H new ATOM 517 N LEU A 59 -7.704 -4.681 -2.034 1.00 12.50 N ATOM 518 CA LEU A 59 -8.068 -5.154 -0.694 1.00 12.50 C ATOM 519 C LEU A 59 -9.221 -4.330 -0.113 1.00 12.50 C ATOM 520 O LEU A 59 -9.674 -3.358 -0.718 1.00 12.50 O ATOM 521 CB LEU A 59 -6.882 -5.134 0.298 1.00 12.50 C ATOM 522 CG LEU A 59 -5.893 -3.977 0.049 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.587 -2.733 -0.506 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.234 -3.597 1.379 1.00 12.50 C ATOM 0 H LEU A 59 -8.281 -3.912 -2.375 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.379 -6.191 -0.821 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.269 -5.058 1.314 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.346 -6.081 0.231 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.162 -4.319 -0.683 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.850 -1.946 -0.665 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.068 -2.977 -1.453 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.339 -2.388 0.204 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.532 -2.779 1.217 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.000 -3.282 2.088 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.701 -4.459 1.780 1.00 12.50 H new ATOM 536 N LYS A 60 -9.692 -4.743 1.067 1.00 12.50 N ATOM 537 CA LYS A 60 -10.797 -4.063 1.743 1.00 12.50 C ATOM 538 C LYS A 60 -10.541 -4.005 3.247 1.00 12.50 C ATOM 539 O LYS A 60 -10.523 -5.038 3.919 1.00 12.50 O ATOM 540 CB LYS A 60 -12.103 -4.817 1.481 1.00 50.00 C ATOM 541 CG LYS A 60 -12.369 -4.874 -0.027 1.00 50.00 C ATOM 542 CD LYS A 60 -13.692 -5.599 -0.293 1.00 50.00 C ATOM 543 CE LYS A 60 -13.559 -7.080 0.080 1.00 50.00 C ATOM 544 NZ LYS A 60 -13.928 -7.274 1.511 1.00 50.00 N ATOM 0 H LYS A 60 -9.323 -5.547 1.574 1.00 12.50 H new ATOM 0 HA LYS A 60 -10.874 -3.048 1.354 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.040 -5.826 1.888 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.930 -4.320 1.988 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.408 -3.865 -0.437 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.552 -5.392 -0.530 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.492 -5.139 0.287 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -13.965 -5.503 -1.344 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.205 -7.685 -0.557 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -12.537 -7.417 -0.091 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.107 -7.638 2.035 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -14.224 -6.365 1.920 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -14.711 -7.955 1.578 1.00 50.00 H new ATOM 558 N GLN A 61 -10.339 -2.794 3.766 1.00 12.50 N ATOM 559 CA GLN A 61 -10.075 -2.599 5.194 1.00 12.50 C ATOM 560 C GLN A 61 -8.746 -3.241 5.605 1.00 12.50 C ATOM 561 O GLN A 61 -8.320 -3.116 6.755 1.00 12.50 O ATOM 562 CB GLN A 61 -11.223 -3.183 6.029 1.00 25.00 C ATOM 563 CG GLN A 61 -11.351 -2.401 7.343 1.00 25.00 C ATOM 564 CD GLN A 61 -12.296 -3.125 8.301 1.00 50.00 C ATOM 565 OE1 GLN A 61 -12.457 -2.705 9.449 1.00 50.00 O ATOM 566 NE2 GLN A 61 -12.935 -4.191 7.899 1.00 50.00 N ATOM 0 H GLN A 61 -10.353 -1.933 3.220 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.005 -1.527 5.381 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -12.157 -3.130 5.470 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.036 -4.236 6.237 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -10.370 -2.289 7.805 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -11.725 -1.397 7.142 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -12.801 -4.538 6.949 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -13.568 -4.677 8.535 1.00 50.00 H new ATOM 575 N ALA A 62 -8.095 -3.920 4.657 1.00 12.50 N ATOM 576 CA ALA A 62 -6.814 -4.578 4.917 1.00 12.50 C ATOM 577 C ALA A 62 -6.992 -5.737 5.898 1.00 12.50 C ATOM 578 O ALA A 62 -7.595 -5.571 6.960 1.00 12.50 O ATOM 579 CB ALA A 62 -5.806 -3.576 5.492 1.00 50.00 C ATOM 0 H ALA A 62 -8.435 -4.028 3.702 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.437 -4.967 3.971 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -4.858 -4.081 5.680 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.651 -2.766 4.779 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.191 -3.168 6.426 1.00 50.00 H new ATOM 585 N PRO A 63 -6.476 -6.896 5.567 1.00 16.66 N ATOM 586 CA PRO A 63 -6.571 -8.102 6.440 1.00 16.66 C ATOM 587 C PRO A 63 -6.292 -7.774 7.907 1.00 16.66 C ATOM 588 O PRO A 63 -5.491 -6.890 8.210 1.00 16.66 O ATOM 589 CB PRO A 63 -5.494 -9.030 5.881 1.00 16.66 C ATOM 590 CG PRO A 63 -5.366 -8.667 4.440 1.00 16.66 C ATOM 591 CD PRO A 63 -5.748 -7.188 4.319 1.00 16.66 C ATOM 0 HA PRO A 63 -7.570 -8.538 6.431 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -4.548 -8.895 6.406 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -5.777 -10.076 5.999 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.348 -8.833 4.089 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.020 -9.286 3.826 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.866 -6.556 4.216 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.372 -7.009 3.443 1.00 16.66 H new ATOM 599 N LYS A 64 -6.957 -8.496 8.806 1.00 25.00 N ATOM 600 CA LYS A 64 -6.780 -8.282 10.242 1.00 25.00 C ATOM 601 C LYS A 64 -5.297 -8.185 10.602 1.00 25.00 C ATOM 602 O LYS A 64 -4.902 -7.352 11.418 1.00 25.00 O ATOM 603 CB LYS A 64 -7.428 -9.433 11.017 1.00 25.00 C ATOM 604 CG LYS A 64 -7.432 -9.117 12.517 1.00 25.00 C ATOM 605 CD LYS A 64 -8.051 -10.290 13.283 1.00 25.00 C ATOM 606 CE LYS A 64 -8.210 -9.915 14.759 1.00 25.00 C ATOM 607 NZ LYS A 64 -6.866 -9.702 15.368 1.00 25.00 N ATOM 0 H LYS A 64 -7.621 -9.232 8.568 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.260 -7.341 10.513 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.448 -9.589 10.667 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.883 -10.359 10.833 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.415 -8.938 12.865 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -7.999 -8.205 12.706 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.021 -10.545 12.856 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -7.419 -11.173 13.188 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -8.810 -9.010 14.852 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -8.740 -10.705 15.290 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -6.956 -9.666 16.403 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -6.236 -10.486 15.102 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -6.467 -8.805 15.024 1.00 25.00 H new ATOM 621 N GLY A 65 -4.486 -9.040 9.985 1.00 25.00 N ATOM 622 CA GLY A 65 -3.049 -9.046 10.243 1.00 25.00 C ATOM 623 C GLY A 65 -2.381 -7.805 9.657 1.00 25.00 C ATOM 624 O GLY A 65 -2.511 -6.705 10.196 1.00 25.00 O ATOM 0 H GLY A 65 -4.797 -9.735 9.306 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.869 -9.087 11.317 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.602 -9.942 9.811 1.00 25.00 H new ATOM 628 N LYS A 66 -1.663 -7.993 8.551 1.00 12.50 N ATOM 629 CA LYS A 66 -0.976 -6.884 7.898 1.00 12.50 C ATOM 630 C LYS A 66 -1.087 -6.987 6.382 1.00 12.50 C ATOM 631 O LYS A 66 -1.000 -8.078 5.814 1.00 12.50 O ATOM 632 CB LYS A 66 0.511 -6.879 8.269 1.00 12.50 C ATOM 633 CG LYS A 66 0.687 -6.872 9.791 1.00 12.50 C ATOM 634 CD LYS A 66 2.112 -6.417 10.132 1.00 12.50 C ATOM 635 CE LYS A 66 2.413 -6.688 11.610 1.00 12.50 C ATOM 636 NZ LYS A 66 3.046 -8.029 11.745 1.00 12.50 N ATOM 0 H LYS A 66 -1.543 -8.896 8.092 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.452 -5.964 8.239 1.00 12.50 H new ATOM 0 HB2 LYS A 66 1.000 -7.756 7.845 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.996 -6.004 7.837 1.00 12.50 H new ATOM 0 HG2 LYS A 66 -0.041 -6.203 10.250 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.504 -7.868 10.195 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.830 -6.944 9.504 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.223 -5.354 9.919 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.076 -5.919 12.005 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.494 -6.647 12.194 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.252 -8.216 12.747 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.398 -8.757 11.383 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.931 -8.051 11.200 1.00 12.50 H new ATOM 650 N TRP A 67 -1.238 -5.835 5.738 1.00 99.99 N ATOM 651 CA TRP A 67 -1.313 -5.776 4.285 1.00 99.99 C ATOM 652 C TRP A 67 0.001 -5.223 3.756 1.00 99.99 C ATOM 653 O TRP A 67 0.777 -4.628 4.507 1.00 99.99 O ATOM 654 CB TRP A 67 -2.476 -4.877 3.847 1.00 99.99 C ATOM 655 CG TRP A 67 -2.332 -4.492 2.403 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.811 -3.325 1.963 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.699 -5.248 1.208 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.852 -3.305 0.582 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.384 -4.467 0.070 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.274 -6.513 1.000 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.624 -4.925 -1.224 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.518 -6.978 -0.303 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.192 -6.185 -1.412 1.00 99.99 C ATOM 0 H TRP A 67 -1.311 -4.929 6.201 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.486 -6.775 3.885 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.422 -5.398 3.997 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.503 -3.981 4.467 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.425 -2.535 2.590 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.528 -2.524 0.011 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.530 -7.132 1.847 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.372 -4.309 -2.075 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.959 -7.952 -0.451 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.380 -6.549 -2.411 1.00 99.99 H new ATOM 674 N TYR A 68 0.251 -5.417 2.472 1.00 99.99 N ATOM 675 CA TYR A 68 1.477 -4.926 1.871 1.00 99.99 C ATOM 676 C TYR A 68 1.166 -3.870 0.829 1.00 99.99 C ATOM 677 O TYR A 68 0.365 -4.091 -0.075 1.00 99.99 O ATOM 678 CB TYR A 68 2.240 -6.082 1.252 1.00 99.99 C ATOM 679 CG TYR A 68 2.960 -6.811 2.360 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.169 -6.308 2.856 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.411 -7.979 2.904 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.830 -6.974 3.895 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.075 -8.646 3.942 1.00 99.99 C ATOM 684 CZ TYR A 68 4.282 -8.142 4.436 1.00 99.99 C ATOM 685 OH TYR A 68 4.933 -8.798 5.461 1.00 99.99 O ATOM 0 H TYR A 68 -0.373 -5.907 1.831 1.00 99.99 H new ATOM 0 HA TYR A 68 2.097 -4.469 2.642 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.557 -6.755 0.733 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.951 -5.716 0.511 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.591 -5.407 2.437 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.477 -8.365 2.524 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.762 -6.586 4.279 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.655 -9.549 4.360 1.00 99.99 H new ATOM 0 HH TYR A 68 4.418 -9.590 5.722 1.00 99.99 H new ATOM 695 N CYS A 69 1.806 -2.721 0.990 1.00 99.99 N ATOM 696 CA CYS A 69 1.625 -1.577 0.101 1.00 99.99 C ATOM 697 C CYS A 69 1.244 -1.964 -1.331 1.00 99.99 C ATOM 698 O CYS A 69 0.543 -1.214 -2.007 1.00 99.99 O ATOM 699 CB CYS A 69 2.909 -0.758 0.084 1.00 99.99 C ATOM 700 SG CYS A 69 4.355 -1.789 0.587 1.00 99.99 S ATOM 0 H CYS A 69 2.470 -2.553 1.745 1.00 99.99 H new ATOM 0 HA CYS A 69 0.790 -0.997 0.493 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.075 -0.355 -0.915 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.811 0.093 0.759 1.00 99.99 H new ATOM 0 HG CYS A 69 5.448 -1.259 0.124 1.00 99.99 H new ATOM 705 N SER A 70 1.701 -3.121 -1.791 1.00 99.99 N ATOM 706 CA SER A 70 1.388 -3.570 -3.144 1.00 99.99 C ATOM 707 C SER A 70 1.729 -5.044 -3.307 1.00 99.99 C ATOM 708 O SER A 70 2.488 -5.602 -2.511 1.00 99.99 O ATOM 709 CB SER A 70 2.177 -2.745 -4.165 1.00 99.99 C ATOM 710 OG SER A 70 1.788 -3.121 -5.482 1.00 99.99 O ATOM 0 H SER A 70 2.285 -3.762 -1.254 1.00 99.99 H new ATOM 0 HA SER A 70 0.320 -3.433 -3.316 1.00 99.99 H new ATOM 0 HB2 SER A 70 1.993 -1.682 -4.010 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.247 -2.906 -4.030 1.00 99.99 H new ATOM 0 HG SER A 70 2.292 -2.592 -6.135 1.00 99.99 H new ATOM 716 N LYS A 71 1.174 -5.667 -4.349 1.00 99.99 N ATOM 717 CA LYS A 71 1.445 -7.077 -4.613 1.00 99.99 C ATOM 718 C LYS A 71 2.948 -7.315 -4.553 1.00 99.99 C ATOM 719 O LYS A 71 3.406 -8.413 -4.237 1.00 99.99 O ATOM 720 CB LYS A 71 0.905 -7.475 -5.991 1.00 99.99 C ATOM 721 CG LYS A 71 -0.619 -7.303 -6.017 1.00 99.99 C ATOM 722 CD LYS A 71 -1.215 -8.113 -7.173 1.00 99.99 C ATOM 723 CE LYS A 71 -0.598 -7.662 -8.499 1.00 99.99 C ATOM 724 NZ LYS A 71 -1.503 -8.039 -9.620 1.00 99.99 N ATOM 0 H LYS A 71 0.542 -5.222 -5.015 1.00 99.99 H new ATOM 0 HA LYS A 71 0.947 -7.687 -3.860 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.364 -6.859 -6.764 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.168 -8.510 -6.211 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -1.047 -7.634 -5.071 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.873 -6.249 -6.131 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -1.028 -9.176 -7.018 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -2.297 -7.980 -7.202 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -0.441 -6.583 -8.491 1.00 99.99 H new ATOM 0 HE3 LYS A 71 0.379 -8.126 -8.634 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -1.085 -7.733 -10.522 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -1.631 -9.071 -9.630 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.426 -7.577 -9.492 1.00 99.99 H new ATOM 738 N ASP A 72 3.704 -6.254 -4.827 1.00 99.99 N ATOM 739 CA ASP A 72 5.157 -6.314 -4.775 1.00 99.99 C ATOM 740 C ASP A 72 5.622 -6.009 -3.355 1.00 99.99 C ATOM 741 O ASP A 72 6.361 -6.787 -2.762 1.00 99.99 O ATOM 742 CB ASP A 72 5.765 -5.301 -5.750 1.00 99.99 C ATOM 743 CG ASP A 72 5.263 -5.557 -7.172 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.942 -6.694 -7.475 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.212 -4.609 -7.939 1.00 99.99 O ATOM 0 H ASP A 72 3.330 -5.342 -5.088 1.00 99.99 H new ATOM 0 HA ASP A 72 5.485 -7.313 -5.062 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.503 -4.289 -5.442 1.00 99.99 H new ATOM 0 HB3 ASP A 72 6.852 -5.370 -5.724 1.00 99.99 H new ATOM 750 N CYS A 73 5.157 -4.879 -2.813 1.00 12.50 N ATOM 751 CA CYS A 73 5.499 -4.472 -1.443 1.00 12.50 C ATOM 752 C CYS A 73 5.567 -5.711 -0.536 1.00 12.50 C ATOM 753 O CYS A 73 6.376 -5.770 0.387 1.00 12.50 O ATOM 754 CB CYS A 73 4.428 -3.487 -0.945 1.00 12.50 C ATOM 755 SG CYS A 73 5.106 -2.216 0.238 1.00 12.50 S ATOM 0 H CYS A 73 4.542 -4.228 -3.301 1.00 12.50 H new ATOM 0 HA CYS A 73 6.474 -3.984 -1.423 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.983 -2.979 -1.800 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.630 -4.044 -0.454 1.00 12.50 H new ATOM 0 HG CYS A 73 4.171 -1.848 1.062 1.00 12.50 H new ATOM 760 N LYS A 74 4.729 -6.716 -0.838 1.00 12.50 N ATOM 761 CA LYS A 74 4.725 -7.968 -0.074 1.00 12.50 C ATOM 762 C LYS A 74 5.887 -8.846 -0.521 1.00 12.50 C ATOM 763 O LYS A 74 6.767 -9.183 0.271 1.00 12.50 O ATOM 764 CB LYS A 74 3.412 -8.736 -0.292 1.00 16.66 C ATOM 765 CG LYS A 74 3.430 -10.032 0.531 1.00 16.66 C ATOM 766 CD LYS A 74 2.024 -10.650 0.566 1.00 50.00 C ATOM 767 CE LYS A 74 1.796 -11.486 -0.698 1.00 50.00 C ATOM 768 NZ LYS A 74 0.387 -11.974 -0.725 1.00 50.00 N ATOM 0 H LYS A 74 4.052 -6.684 -1.600 1.00 12.50 H new ATOM 0 HA LYS A 74 4.823 -7.722 0.983 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.564 -8.118 0.003 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.285 -8.967 -1.350 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.137 -10.739 0.096 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.770 -9.824 1.545 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.913 -11.275 1.452 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.272 -9.864 0.634 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.001 -10.887 -1.585 1.00 50.00 H new ATOM 0 HE3 LYS A 74 2.485 -12.331 -0.717 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 0.232 -12.541 -1.583 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 0.206 -12.560 0.115 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 -0.262 -11.161 -0.726 1.00 50.00 H new ATOM 782 N GLU A 75 5.881 -9.207 -1.804 1.00 12.50 N ATOM 783 CA GLU A 75 6.937 -10.039 -2.363 1.00 12.50 C ATOM 784 C GLU A 75 8.300 -9.421 -2.076 1.00 12.50 C ATOM 785 O GLU A 75 9.205 -10.102 -1.604 1.00 12.50 O ATOM 786 CB GLU A 75 6.739 -10.184 -3.876 1.00 50.00 C ATOM 787 CG GLU A 75 5.392 -10.863 -4.155 1.00 50.00 C ATOM 788 CD GLU A 75 5.343 -12.238 -3.491 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.248 -13.022 -3.727 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.400 -12.485 -2.757 1.00 50.00 O ATOM 0 H GLU A 75 5.158 -8.936 -2.471 1.00 12.50 H new ATOM 0 HA GLU A 75 6.892 -11.025 -1.900 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.770 -9.204 -4.353 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.550 -10.772 -4.305 1.00 50.00 H new ATOM 0 HG2 GLU A 75 4.579 -10.241 -3.780 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.245 -10.965 -5.230 1.00 50.00 H new ATOM 797 N ILE A 76 8.431 -8.124 -2.346 1.00 16.66 N ATOM 798 CA ILE A 76 9.685 -7.419 -2.096 1.00 16.66 C ATOM 799 C ILE A 76 10.166 -7.697 -0.671 1.00 16.66 C ATOM 800 O ILE A 76 11.364 -7.842 -0.428 1.00 16.66 O ATOM 801 CB ILE A 76 9.498 -5.909 -2.299 1.00 50.00 C ATOM 802 CG1 ILE A 76 8.962 -5.637 -3.711 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.843 -5.196 -2.135 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.419 -4.206 -3.788 1.00 50.00 C ATOM 0 H ILE A 76 7.689 -7.543 -2.736 1.00 16.66 H new ATOM 0 HA ILE A 76 10.434 -7.778 -2.802 1.00 16.66 H new ATOM 0 HB ILE A 76 8.790 -5.538 -1.558 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.756 -5.776 -4.445 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.174 -6.349 -3.955 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.707 -4.124 -2.280 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.233 -5.380 -1.134 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.548 -5.575 -2.874 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.039 -4.015 -4.791 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.613 -4.083 -3.065 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.219 -3.501 -3.562 1.00 50.00 H new ATOM 816 N ALA A 77 9.216 -7.786 0.262 1.00 50.00 N ATOM 817 CA ALA A 77 9.547 -8.065 1.657 1.00 50.00 C ATOM 818 C ALA A 77 10.129 -9.469 1.787 1.00 50.00 C ATOM 819 O ALA A 77 10.997 -9.718 2.625 1.00 50.00 O ATOM 820 CB ALA A 77 8.295 -7.944 2.532 1.00 50.00 C ATOM 0 H ALA A 77 8.220 -7.670 0.077 1.00 50.00 H new ATOM 0 HA ALA A 77 10.287 -7.338 1.991 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.555 -8.154 3.570 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.894 -6.933 2.456 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.544 -8.658 2.194 1.00 50.00 H new ATOM 826 N ASN A 78 9.647 -10.379 0.944 1.00 50.00 N ATOM 827 CA ASN A 78 10.123 -11.757 0.954 1.00 50.00 C ATOM 828 C ASN A 78 11.302 -11.913 -0.004 1.00 50.00 C ATOM 829 O ASN A 78 12.424 -12.197 0.419 1.00 50.00 O ATOM 830 CB ASN A 78 8.989 -12.705 0.546 1.00 50.00 C ATOM 831 CG ASN A 78 9.299 -14.125 1.009 1.00 50.00 C ATOM 832 OD1 ASN A 78 9.521 -15.014 0.188 1.00 50.00 O ATOM 833 ND2 ASN A 78 9.327 -14.393 2.287 1.00 50.00 N ATOM 0 H ASN A 78 8.928 -10.186 0.247 1.00 50.00 H new ATOM 0 HA ASN A 78 10.452 -12.009 1.962 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.049 -12.369 0.983 1.00 50.00 H new ATOM 0 HB3 ASN A 78 8.861 -12.687 -0.536 1.00 50.00 H new ATOM 0 HD21 ASN A 78 9.533 -15.340 2.605 1.00 50.00 H new ATOM 0 HD22 ASN A 78 9.143 -13.655 2.967 1.00 50.00 H new ATOM 840 N GLN A 79 11.036 -11.719 -1.295 1.00 25.00 N ATOM 841 CA GLN A 79 12.070 -11.828 -2.320 1.00 25.00 C ATOM 842 C GLN A 79 12.087 -10.574 -3.194 1.00 25.00 C ATOM 843 O GLN A 79 11.059 -9.921 -3.375 1.00 25.00 O ATOM 844 CB GLN A 79 11.811 -13.054 -3.203 1.00 25.00 C ATOM 845 CG GLN A 79 11.566 -14.287 -2.327 1.00 25.00 C ATOM 846 CD GLN A 79 12.791 -14.577 -1.464 1.00 50.00 C ATOM 847 OE1 GLN A 79 13.923 -14.507 -1.945 1.00 50.00 O ATOM 848 NE2 GLN A 79 12.632 -14.903 -0.211 1.00 50.00 N ATOM 0 H GLN A 79 10.111 -11.485 -1.655 1.00 25.00 H new ATOM 0 HA GLN A 79 13.035 -11.934 -1.824 1.00 25.00 H new ATOM 0 HB2 GLN A 79 10.948 -12.875 -3.844 1.00 25.00 H new ATOM 0 HB3 GLN A 79 12.664 -13.227 -3.859 1.00 25.00 H new ATOM 0 HG2 GLN A 79 10.696 -14.123 -1.691 1.00 25.00 H new ATOM 0 HG3 GLN A 79 11.343 -15.149 -2.955 1.00 25.00 H new ATOM 0 HE21 GLN A 79 11.694 -14.961 0.186 1.00 50.00 H new ATOM 0 HE22 GLN A 79 13.446 -15.100 0.372 1.00 50.00 H new ATOM 857 N ARG A 80 13.258 -10.249 -3.734 1.00 25.00 N ATOM 858 CA ARG A 80 13.401 -9.075 -4.591 1.00 25.00 C ATOM 859 C ARG A 80 12.377 -9.103 -5.724 1.00 25.00 C ATOM 860 O ARG A 80 11.726 -8.097 -6.010 1.00 25.00 O ATOM 861 CB ARG A 80 14.815 -9.030 -5.178 1.00 50.00 C ATOM 862 CG ARG A 80 15.020 -7.717 -5.943 1.00 50.00 C ATOM 863 CD ARG A 80 16.390 -7.729 -6.624 1.00 50.00 C ATOM 864 NE ARG A 80 17.451 -7.833 -5.623 1.00 50.00 N ATOM 865 CZ ARG A 80 18.640 -8.358 -5.919 1.00 50.00 C ATOM 866 NH1 ARG A 80 18.888 -8.792 -7.125 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.562 -8.437 -4.998 1.00 50.00 N ATOM 0 H ARG A 80 14.118 -10.779 -3.595 1.00 25.00 H new ATOM 0 HA ARG A 80 13.227 -8.185 -3.987 1.00 25.00 H new ATOM 0 HB2 ARG A 80 15.553 -9.115 -4.380 1.00 50.00 H new ATOM 0 HB3 ARG A 80 14.968 -9.878 -5.846 1.00 50.00 H new ATOM 0 HG2 ARG A 80 14.234 -7.591 -6.687 1.00 50.00 H new ATOM 0 HG3 ARG A 80 14.950 -6.871 -5.259 1.00 50.00 H new ATOM 0 HD2 ARG A 80 16.452 -8.567 -7.318 1.00 50.00 H new ATOM 0 HD3 ARG A 80 16.521 -6.819 -7.210 1.00 50.00 H new ATOM 0 HE ARG A 80 17.277 -7.496 -4.676 1.00 50.00 H new ATOM 0 HH11 ARG A 80 18.170 -8.730 -7.847 1.00 50.00 H new ATOM 0 HH12 ARG A 80 19.800 -9.193 -7.345 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.371 -8.098 -4.055 1.00 50.00 H new ATOM 0 HH22 ARG A 80 20.473 -8.838 -5.221 1.00 50.00 H new ATOM 881 N SER A 81 12.242 -10.263 -6.364 1.00 25.00 N ATOM 882 CA SER A 81 11.296 -10.416 -7.466 1.00 25.00 C ATOM 883 C SER A 81 10.934 -11.885 -7.665 1.00 25.00 C ATOM 884 O SER A 81 11.630 -12.778 -7.179 1.00 25.00 O ATOM 885 CB SER A 81 11.905 -9.860 -8.756 1.00 50.00 C ATOM 886 OG SER A 81 10.933 -9.900 -9.794 1.00 50.00 O ATOM 0 H SER A 81 12.772 -11.105 -6.140 1.00 25.00 H new ATOM 0 HA SER A 81 10.390 -9.861 -7.221 1.00 25.00 H new ATOM 0 HB2 SER A 81 12.243 -8.836 -8.599 1.00 50.00 H new ATOM 0 HB3 SER A 81 12.780 -10.445 -9.040 1.00 50.00 H new ATOM 0 HG SER A 81 11.321 -9.543 -10.620 1.00 50.00 H new ATOM 892 N LYS A 82 9.839 -12.125 -8.384 1.00 50.00 N ATOM 893 CA LYS A 82 9.388 -13.487 -8.648 1.00 50.00 C ATOM 894 C LYS A 82 10.308 -14.168 -9.657 1.00 50.00 C ATOM 895 O LYS A 82 10.743 -13.551 -10.630 1.00 50.00 O ATOM 896 CB LYS A 82 7.955 -13.468 -9.188 1.00 50.00 C ATOM 897 CG LYS A 82 7.422 -14.902 -9.286 1.00 50.00 C ATOM 898 CD LYS A 82 6.042 -14.894 -9.949 1.00 50.00 C ATOM 899 CE LYS A 82 5.461 -16.312 -9.948 1.00 50.00 C ATOM 900 NZ LYS A 82 6.458 -17.260 -10.521 1.00 50.00 N ATOM 0 H LYS A 82 9.252 -11.398 -8.792 1.00 50.00 H new ATOM 0 HA LYS A 82 9.414 -14.048 -7.714 1.00 50.00 H new ATOM 0 HB2 LYS A 82 7.317 -12.876 -8.532 1.00 50.00 H new ATOM 0 HB3 LYS A 82 7.932 -12.993 -10.169 1.00 50.00 H new ATOM 0 HG2 LYS A 82 8.111 -15.518 -9.864 1.00 50.00 H new ATOM 0 HG3 LYS A 82 7.356 -15.345 -8.292 1.00 50.00 H new ATOM 0 HD2 LYS A 82 5.375 -14.217 -9.415 1.00 50.00 H new ATOM 0 HD3 LYS A 82 6.121 -14.524 -10.971 1.00 50.00 H new ATOM 0 HE2 LYS A 82 5.203 -16.610 -8.932 1.00 50.00 H new ATOM 0 HE3 LYS A 82 4.541 -16.339 -10.531 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 5.962 -18.038 -11.000 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 7.059 -16.759 -11.206 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 7.050 -17.645 -9.757 1.00 50.00 H new ATOM 914 N SER A 83 10.598 -15.445 -9.417 1.00 50.00 N ATOM 915 CA SER A 83 11.468 -16.207 -10.309 1.00 50.00 C ATOM 916 C SER A 83 11.053 -17.678 -10.338 1.00 50.00 C ATOM 917 O SER A 83 11.344 -18.335 -11.323 1.00 0.00 O ATOM 918 CB SER A 83 12.922 -16.090 -9.848 1.00 50.00 C ATOM 919 OG SER A 83 13.118 -16.894 -8.692 1.00 50.00 O ATOM 0 H SER A 83 10.246 -15.971 -8.617 1.00 50.00 H new ATOM 0 HA SER A 83 11.374 -15.797 -11.315 1.00 50.00 H new ATOM 0 HB2 SER A 83 13.594 -16.409 -10.644 1.00 50.00 H new ATOM 0 HB3 SER A 83 13.162 -15.050 -9.626 1.00 50.00 H new ATOM 0 HG SER A 83 14.050 -16.821 -8.397 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.571 -3.768 9.476 1.00 0.00 N ATOM 927 CA ALA P 1 0.038 -2.599 8.780 1.00 0.00 C ATOM 928 C ALA P 1 -0.769 -1.341 9.090 1.00 0.00 C ATOM 929 O ALA P 1 -1.999 -1.377 9.115 1.00 0.00 O ATOM 930 CB ALA P 1 0.034 -2.859 7.270 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.165 -4.648 9.097 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.374 -3.706 10.495 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.599 -3.767 9.322 1.00 0.00 H new ATOM 0 HA ALA P 1 1.063 -2.458 9.124 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.478 -2.008 6.753 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.613 -3.757 7.054 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.991 -2.997 6.927 1.00 0.00 H new ATOM 938 N ARG P 2 -0.072 -0.224 9.310 1.00 0.00 N ATOM 939 CA ARG P 2 -0.750 1.044 9.595 1.00 0.00 C ATOM 940 C ARG P 2 -1.652 1.388 8.412 1.00 0.00 C ATOM 941 O ARG P 2 -1.160 1.665 7.317 1.00 0.00 O ATOM 942 CB ARG P 2 0.268 2.178 9.819 1.00 0.00 C ATOM 943 CG ARG P 2 1.652 1.605 10.170 1.00 0.00 C ATOM 944 CD ARG P 2 2.477 1.434 8.889 1.00 0.00 C ATOM 945 NE ARG P 2 3.832 0.983 9.202 1.00 0.00 N ATOM 946 CZ ARG P 2 4.879 1.806 9.126 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.712 3.068 8.833 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.080 1.351 9.363 1.00 0.00 N ATOM 0 H ARG P 2 0.946 -0.170 9.297 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.339 0.937 10.506 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.340 2.791 8.921 1.00 0.00 H new ATOM 0 HB3 ARG P 2 -0.076 2.829 10.623 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.168 2.271 10.861 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.542 0.645 10.675 1.00 0.00 H new ATOM 0 HD2 ARG P 2 1.991 0.713 8.232 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.519 2.380 8.349 1.00 0.00 H new ATOM 0 HE ARG P 2 3.981 0.015 9.486 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.775 3.432 8.660 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.519 3.690 8.777 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.215 0.369 9.605 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.883 1.977 9.306 1.00 0.00 H new ATOM 962 N THR P 3 -2.970 1.322 8.611 1.00 0.00 N ATOM 963 CA THR P 3 -3.890 1.585 7.505 1.00 0.00 C ATOM 964 C THR P 3 -4.866 2.727 7.767 1.00 0.00 C ATOM 965 O THR P 3 -5.103 3.140 8.903 1.00 0.00 O ATOM 966 CB THR P 3 -4.703 0.322 7.189 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.612 0.067 8.250 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.774 -0.881 7.016 1.00 0.00 C ATOM 0 H THR P 3 -3.414 1.095 9.501 1.00 0.00 H new ATOM 0 HA THR P 3 -3.261 1.880 6.665 1.00 0.00 H new ATOM 0 HB THR P 3 -5.252 0.480 6.261 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.133 -0.738 8.048 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.366 -1.769 6.792 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.081 -0.691 6.196 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.212 -1.042 7.936 1.00 0.00 H new HETATM 976 N M3L P 4 -5.452 3.181 6.662 1.00 0.00 N HETATM 977 CA M3L P 4 -6.459 4.234 6.654 1.00 0.00 C HETATM 978 CB M3L P 4 -5.934 5.471 5.913 1.00 0.00 C HETATM 979 CG M3L P 4 -5.056 6.326 6.836 1.00 0.00 C HETATM 980 CD M3L P 4 -4.828 7.702 6.186 1.00 0.00 C HETATM 981 CE M3L P 4 -3.345 8.095 6.271 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.832 8.483 4.913 1.00 0.00 N HETATM 983 C M3L P 4 -7.669 3.679 5.910 1.00 0.00 C HETATM 984 O M3L P 4 -7.514 3.100 4.837 1.00 0.00 O HETATM 985 CM1 M3L P 4 -1.400 8.900 5.030 1.00 0.00 C HETATM 986 CM2 M3L P 4 -3.626 9.630 4.371 1.00 0.00 C HETATM 987 CM3 M3L P 4 -2.941 7.315 3.983 1.00 0.00 C HETATM 0 HM33 M3L P 4 -2.350 6.485 4.370 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.984 7.010 3.902 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.569 7.598 2.998 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -4.673 9.340 4.288 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.538 10.483 5.043 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -3.246 9.903 3.387 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -1.323 9.751 5.707 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -0.810 8.071 5.421 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -1.022 9.183 4.048 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.536 6.444 7.807 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -4.101 5.830 7.011 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.221 8.926 6.966 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -2.762 7.262 6.663 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.145 7.676 5.143 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.439 8.453 6.686 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.359 5.161 5.041 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.772 6.065 5.548 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.712 4.530 7.672 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.865 3.810 6.470 1.00 0.00 N ATOM 1008 CA GLN P 5 -10.038 3.251 5.796 1.00 0.00 C ATOM 1009 C GLN P 5 -11.160 4.268 5.627 1.00 0.00 C ATOM 1010 O GLN P 5 -11.345 5.165 6.452 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.553 2.040 6.577 1.00 0.00 C ATOM 1012 CG GLN P 5 -11.119 2.492 7.925 1.00 0.00 C ATOM 1013 CD GLN P 5 -11.470 1.273 8.771 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -12.584 0.760 8.687 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -10.577 0.776 9.582 1.00 0.00 N ATOM 0 H GLN P 5 -9.050 4.280 7.356 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.722 2.951 4.797 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -11.324 1.527 6.002 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.744 1.326 6.733 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -10.389 3.111 8.447 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -12.006 3.107 7.770 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -9.654 1.205 9.649 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -10.802 -0.041 10.149 1.00 0.00 H new ATOM 1024 N THR P 6 -11.915 4.094 4.541 1.00 0.00 N ATOM 1025 CA THR P 6 -13.043 4.964 4.229 1.00 0.00 C ATOM 1026 C THR P 6 -14.045 4.204 3.353 1.00 0.00 C ATOM 1027 O THR P 6 -14.527 3.139 3.742 1.00 0.00 O ATOM 1028 CB THR P 6 -12.551 6.228 3.512 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.379 6.708 4.156 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.633 7.309 3.564 1.00 0.00 C ATOM 0 H THR P 6 -11.761 3.351 3.859 1.00 0.00 H new ATOM 0 HA THR P 6 -13.536 5.265 5.153 1.00 0.00 H new ATOM 0 HB THR P 6 -12.330 5.988 2.472 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.328 7.682 4.059 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.278 8.204 3.053 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.535 6.945 3.073 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.858 7.549 4.603 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.351 4.744 2.172 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.292 4.092 1.260 1.00 0.00 C ATOM 1040 C ALA P 7 -14.602 3.712 -0.049 1.00 0.00 C ATOM 1041 O ALA P 7 -13.669 4.385 -0.488 1.00 0.00 O ATOM 1042 CB ALA P 7 -16.469 5.025 0.966 1.00 0.00 C ATOM 0 H ALA P 7 -13.965 5.623 1.827 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.658 3.184 1.739 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.164 4.531 0.287 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.982 5.268 1.897 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -16.101 5.941 0.505 1.00 0.00 H new ATOM 1048 N ARG P 8 -15.074 2.628 -0.666 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.503 2.158 -1.927 1.00 0.00 C ATOM 1050 C ARG P 8 -15.600 1.625 -2.843 1.00 0.00 C ATOM 1051 O ARG P 8 -16.551 0.993 -2.386 1.00 0.00 O ATOM 1052 CB ARG P 8 -13.482 1.049 -1.654 1.00 0.00 C ATOM 1053 CG ARG P 8 -12.754 0.686 -2.952 1.00 0.00 C ATOM 1054 CD ARG P 8 -11.753 -0.441 -2.681 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.457 -1.690 -2.400 1.00 0.00 N ATOM 1056 CZ ARG P 8 -12.986 -2.424 -3.377 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -12.894 -2.033 -4.620 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -13.600 -3.539 -3.092 1.00 0.00 N ATOM 0 H ARG P 8 -15.846 2.062 -0.315 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.009 2.996 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -12.764 1.379 -0.903 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -13.985 0.170 -1.250 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.473 0.373 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -12.235 1.560 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -11.099 -0.571 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.117 -0.176 -1.836 1.00 0.00 H new ATOM 0 HE ARG P 8 -12.545 -2.007 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -12.415 -1.161 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -13.301 -2.599 -5.364 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -13.674 -3.847 -2.122 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -14.006 -4.103 -3.839 1.00 0.00 H new ATOM 1072 N LYS P 9 -15.456 1.884 -4.141 1.00 0.00 N ATOM 1073 CA LYS P 9 -16.436 1.423 -5.118 1.00 0.00 C ATOM 1074 C LYS P 9 -16.334 -0.090 -5.301 1.00 0.00 C ATOM 1075 O LYS P 9 -17.287 -0.773 -4.965 1.00 0.00 O ATOM 1076 CB LYS P 9 -16.207 2.122 -6.463 1.00 0.00 C ATOM 1077 CG LYS P 9 -16.516 3.617 -6.327 1.00 0.00 C ATOM 1078 CD LYS P 9 -16.438 4.284 -7.702 1.00 0.00 C ATOM 1079 CE LYS P 9 -16.643 5.793 -7.553 1.00 0.00 C ATOM 1080 NZ LYS P 9 -16.694 6.422 -8.903 1.00 0.00 N ATOM 0 H LYS P 9 -14.675 2.407 -4.537 1.00 0.00 H new ATOM 0 HA LYS P 9 -17.433 1.668 -4.751 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -15.175 1.982 -6.786 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -16.843 1.677 -7.228 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -17.509 3.756 -5.900 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -15.807 4.085 -5.644 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -15.470 4.082 -8.161 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -17.198 3.867 -8.363 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -17.567 5.994 -7.011 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -15.831 6.225 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -16.833 7.448 -8.803 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -15.801 6.241 -9.404 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -17.483 6.017 -9.445 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.273 -1.119 -0.368 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.634 4.699 -5.620 1.00 12.50 ZN