USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=24 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 42 CYS SG : rot -95:sc= -62.3! USER MOD Set 1.2: A 47 CYS SG : rot -92:sc= -49! USER MOD Set 1.3: A 69 CYS SG : rot 156:sc= -63.9! USER MOD Set 1.4: A 73 CYS SG : rot -157:sc= -49.4! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -5.14! C(o=-38!,f=-33!) USER MOD Set 2.2: A 36 TYR OH : rot 82:sc= -0.777 USER MOD Set 2.3: A 39 MET CE :methyl 149:sc= -5.07! (180deg=-5.27!) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -22.3! C(o=-33!,f=-41!) USER MOD Set 3.1: A 29 CYS SG : rot -120:sc= -37.1! USER MOD Set 3.2: A 31 CYS SG : rot 81:sc= -38.7! USER MOD Set 3.3: A 56 CYS SG : rot -109:sc= -41! USER MOD Single : A 24 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.6) USER MOD Single : A 28 TYR OH : rot 73:sc= 0.967 USER MOD Single : A 35 SER OG : rot -150:sc= -0.695 USER MOD Single : A 44 ASN : amide:sc= -13.7! C(o=-14!,f=-19!) USER MOD Single : A 54 TYR OH : rot 67:sc= -0.332 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.896 K(o=-0.9,f=-1.8!) USER MOD Single : A 64 LYS NZ :NH3+ -167:sc= -0.509 (180deg=-1.2) USER MOD Single : A 66 LYS NZ :NH3+ 162:sc= -0.33 (180deg=-1.1) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 23:sc= 0.866 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 78 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.13) USER MOD Single : A 79 GLN : amide:sc= -0.579 K(o=-0.58,f=-1.5) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 163:sc=-0.00665 (180deg=-0.227) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ -169:sc= -0.104 (180deg=-0.303) USER MOD Single : P 3 THR OG1 : rot 140:sc= 0 USER MOD Single : P 5 GLN : amide:sc= -1.09 X(o=-1.1,f=-1.3) USER MOD Single : P 6 THR OG1 : rot -150:sc= -0.467 USER MOD Single : P 9 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0951) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.234 18.932 1.712 1.00 25.00 N ATOM 2 CA GLN A 24 -5.869 18.425 1.786 1.00 25.00 C ATOM 3 C GLN A 24 -5.709 17.250 0.835 1.00 25.00 C ATOM 4 O GLN A 24 -6.478 16.291 0.890 1.00 25.00 O ATOM 5 CB GLN A 24 -5.549 17.984 3.216 1.00 50.00 C ATOM 6 CG GLN A 24 -5.568 19.201 4.143 1.00 50.00 C ATOM 7 CD GLN A 24 -4.429 20.150 3.782 1.00 50.00 C ATOM 8 OE1 GLN A 24 -4.617 21.078 2.996 1.00 50.00 O ATOM 9 NE2 GLN A 24 -3.249 19.969 4.309 1.00 50.00 N ATOM 0 HA GLN A 24 -5.178 19.218 1.499 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -6.278 17.247 3.552 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -4.571 17.504 3.249 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -6.524 19.718 4.058 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -5.470 18.880 5.180 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -3.094 19.200 4.960 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -2.482 20.597 4.070 1.00 50.00 H new ATOM 18 N GLU A 25 -4.720 17.341 -0.049 1.00 50.00 N ATOM 19 CA GLU A 25 -4.485 16.288 -1.025 1.00 50.00 C ATOM 20 C GLU A 25 -3.012 15.882 -1.049 1.00 50.00 C ATOM 21 O GLU A 25 -2.139 16.700 -1.339 1.00 50.00 O ATOM 22 CB GLU A 25 -4.917 16.779 -2.412 1.00 50.00 C ATOM 23 CG GLU A 25 -6.414 17.113 -2.399 1.00 50.00 C ATOM 24 CD GLU A 25 -7.241 15.840 -2.221 1.00 50.00 C ATOM 25 OE1 GLU A 25 -7.158 14.978 -3.080 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.945 15.746 -1.229 1.00 50.00 O ATOM 0 H GLU A 25 -4.074 18.128 -0.108 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.071 15.413 -0.745 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.340 17.660 -2.692 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.712 16.013 -3.160 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.631 17.811 -1.591 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.691 17.607 -3.330 1.00 50.00 H new ATOM 33 N GLU A 26 -2.749 14.611 -0.740 1.00 12.50 N ATOM 34 CA GLU A 26 -1.381 14.095 -0.727 1.00 12.50 C ATOM 35 C GLU A 26 -1.310 12.736 -1.426 1.00 12.50 C ATOM 36 O GLU A 26 -1.949 11.776 -0.996 1.00 12.50 O ATOM 37 CB GLU A 26 -0.889 13.947 0.721 1.00 12.50 C ATOM 38 CG GLU A 26 -0.887 15.316 1.415 1.00 12.50 C ATOM 39 CD GLU A 26 -0.181 15.234 2.772 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.324 14.172 3.104 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.154 16.239 3.464 1.00 50.00 O ATOM 0 H GLU A 26 -3.462 13.924 -0.497 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.745 14.801 -1.260 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.533 13.255 1.264 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.115 13.523 0.732 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.386 16.049 0.783 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.912 15.661 1.553 1.00 12.50 H new ATOM 48 N VAL A 27 -0.519 12.663 -2.500 1.00 12.50 N ATOM 49 CA VAL A 27 -0.355 11.416 -3.252 1.00 12.50 C ATOM 50 C VAL A 27 0.292 10.360 -2.365 1.00 12.50 C ATOM 51 O VAL A 27 0.904 10.695 -1.350 1.00 12.50 O ATOM 52 CB VAL A 27 0.513 11.668 -4.492 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.944 10.339 -5.123 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.291 12.472 -5.513 1.00 16.66 C ATOM 0 H VAL A 27 0.016 13.450 -2.867 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.333 11.057 -3.572 1.00 12.50 H new ATOM 0 HB VAL A 27 1.403 12.222 -4.194 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.559 10.536 -6.001 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.519 9.762 -4.399 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.061 9.773 -5.418 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.321 12.654 -6.396 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.181 11.912 -5.798 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.587 13.425 -5.074 1.00 16.66 H new ATOM 64 N TYR A 28 0.140 9.084 -2.734 1.00 12.50 N ATOM 65 CA TYR A 28 0.709 8.011 -1.928 1.00 12.50 C ATOM 66 C TYR A 28 1.127 6.802 -2.778 1.00 12.50 C ATOM 67 O TYR A 28 2.294 6.682 -3.158 1.00 12.50 O ATOM 68 CB TYR A 28 -0.312 7.587 -0.868 1.00 12.50 C ATOM 69 CG TYR A 28 -0.410 8.655 0.198 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.726 9.011 0.936 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.634 9.288 0.449 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.639 9.998 1.922 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.721 10.275 1.439 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.583 10.629 2.175 1.00 12.50 C ATOM 75 OH TYR A 28 -0.666 11.598 3.152 1.00 12.50 O ATOM 0 H TYR A 28 -0.362 8.778 -3.568 1.00 12.50 H new ATOM 0 HA TYR A 28 1.613 8.389 -1.451 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.287 7.430 -1.330 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -0.014 6.639 -0.421 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.670 8.523 0.743 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.510 9.015 -0.120 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.516 10.273 2.489 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.665 10.763 1.635 1.00 12.50 H new ATOM 0 HH TYR A 28 -0.231 12.418 2.837 1.00 12.50 H new ATOM 85 N CYS A 29 0.181 5.894 -3.043 1.00 12.50 N ATOM 86 CA CYS A 29 0.478 4.680 -3.818 1.00 12.50 C ATOM 87 C CYS A 29 1.114 4.999 -5.166 1.00 12.50 C ATOM 88 O CYS A 29 0.945 6.094 -5.704 1.00 12.50 O ATOM 89 CB CYS A 29 -0.804 3.836 -3.991 1.00 12.50 C ATOM 90 SG CYS A 29 -1.430 3.858 -5.716 1.00 12.50 S ATOM 0 H CYS A 29 -0.789 5.973 -2.736 1.00 12.50 H new ATOM 0 HA CYS A 29 1.211 4.098 -3.259 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.601 2.807 -3.694 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.577 4.214 -3.322 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.632 4.352 -5.735 1.00 12.50 H new ATOM 95 N PHE A 30 1.866 4.025 -5.691 1.00 12.50 N ATOM 96 CA PHE A 30 2.555 4.181 -6.973 1.00 12.50 C ATOM 97 C PHE A 30 1.588 4.650 -8.057 1.00 12.50 C ATOM 98 O PHE A 30 2.000 5.024 -9.153 1.00 12.50 O ATOM 99 CB PHE A 30 3.195 2.851 -7.385 1.00 16.66 C ATOM 100 CG PHE A 30 4.263 2.472 -6.383 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.485 3.160 -6.362 1.00 16.66 C ATOM 102 CD2 PHE A 30 4.033 1.432 -5.472 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.471 2.810 -5.433 1.00 50.00 C ATOM 104 CE2 PHE A 30 5.020 1.083 -4.542 1.00 50.00 C ATOM 105 CZ PHE A 30 6.239 1.770 -4.523 1.00 50.00 C ATOM 0 H PHE A 30 2.012 3.119 -5.245 1.00 12.50 H new ATOM 0 HA PHE A 30 3.332 4.936 -6.856 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.436 2.070 -7.436 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.630 2.938 -8.381 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.665 3.961 -7.064 1.00 16.66 H new ATOM 0 HD2 PHE A 30 3.094 0.899 -5.487 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.411 3.341 -5.417 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.840 0.283 -3.839 1.00 50.00 H new ATOM 0 HZ PHE A 30 7.001 1.499 -3.807 1.00 50.00 H new ATOM 115 N CYS A 31 0.305 4.651 -7.720 1.00 12.50 N ATOM 116 CA CYS A 31 -0.732 5.102 -8.637 1.00 12.50 C ATOM 117 C CYS A 31 -0.593 6.605 -8.841 1.00 12.50 C ATOM 118 O CYS A 31 -1.159 7.176 -9.774 1.00 12.50 O ATOM 119 CB CYS A 31 -2.113 4.770 -8.067 1.00 12.50 C ATOM 120 SG CYS A 31 -1.909 3.895 -6.468 1.00 12.50 S ATOM 0 H CYS A 31 -0.043 4.342 -6.812 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.623 4.594 -9.595 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.690 5.684 -7.925 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.669 4.147 -8.768 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.683 4.761 -5.525 1.00 12.50 H new ATOM 125 N ARG A 32 0.203 7.222 -7.964 1.00 12.50 N ATOM 126 CA ARG A 32 0.487 8.656 -8.027 1.00 12.50 C ATOM 127 C ARG A 32 -0.760 9.518 -7.799 1.00 12.50 C ATOM 128 O ARG A 32 -0.879 10.604 -8.372 1.00 12.50 O ATOM 129 CB ARG A 32 1.099 9.015 -9.389 1.00 12.50 C ATOM 130 CG ARG A 32 2.524 8.457 -9.504 1.00 12.50 C ATOM 131 CD ARG A 32 3.229 9.108 -10.700 1.00 50.00 C ATOM 132 NE ARG A 32 2.428 8.947 -11.910 1.00 50.00 N ATOM 133 CZ ARG A 32 2.547 9.784 -12.939 1.00 50.00 C ATOM 134 NH1 ARG A 32 3.367 10.798 -12.868 1.00 50.00 N ATOM 135 NH2 ARG A 32 1.833 9.597 -14.015 1.00 50.00 N ATOM 0 H ARG A 32 0.667 6.742 -7.193 1.00 12.50 H new ATOM 0 HA ARG A 32 1.192 8.869 -7.223 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.479 8.612 -10.190 1.00 12.50 H new ATOM 0 HB3 ARG A 32 1.115 10.098 -9.512 1.00 12.50 H new ATOM 0 HG2 ARG A 32 3.080 8.656 -8.588 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.494 7.375 -9.630 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.392 10.167 -10.502 1.00 50.00 H new ATOM 0 HD3 ARG A 32 4.210 8.656 -10.843 1.00 50.00 H new ATOM 0 HE ARG A 32 1.762 8.176 -11.969 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.918 10.950 -12.023 1.00 50.00 H new ATOM 0 HH12 ARG A 32 3.457 11.438 -13.657 1.00 50.00 H new ATOM 0 HH21 ARG A 32 1.185 8.811 -14.067 1.00 50.00 H new ATOM 0 HH22 ARG A 32 1.923 10.237 -14.804 1.00 50.00 H new ATOM 149 N ASN A 33 -1.672 9.062 -6.951 1.00 12.50 N ATOM 150 CA ASN A 33 -2.867 9.846 -6.662 1.00 12.50 C ATOM 151 C ASN A 33 -3.048 9.974 -5.157 1.00 12.50 C ATOM 152 O ASN A 33 -2.403 9.267 -4.383 1.00 12.50 O ATOM 153 CB ASN A 33 -4.110 9.232 -7.315 1.00 12.50 C ATOM 154 CG ASN A 33 -4.182 7.739 -7.034 1.00 12.50 C ATOM 155 OD1 ASN A 33 -3.879 7.299 -5.851 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.533 6.955 -7.918 1.00 50.00 N flip ATOM 0 H ASN A 33 -1.611 8.171 -6.459 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.738 10.841 -7.087 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.006 9.722 -6.935 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.084 9.404 -8.391 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.770 7.306 -8.846 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.586 5.956 -7.721 1.00 50.00 H new ATOM 163 N VAL A 34 -3.888 10.913 -4.762 1.00 12.50 N ATOM 164 CA VAL A 34 -4.122 11.189 -3.355 1.00 12.50 C ATOM 165 C VAL A 34 -4.984 10.129 -2.680 1.00 12.50 C ATOM 166 O VAL A 34 -5.746 9.414 -3.331 1.00 12.50 O ATOM 167 CB VAL A 34 -4.797 12.548 -3.235 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.180 12.798 -1.780 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.830 13.636 -3.716 1.00 12.50 C ATOM 0 H VAL A 34 -4.423 11.502 -5.400 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.158 11.181 -2.847 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.697 12.569 -3.849 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.663 13.771 -1.693 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.867 12.020 -1.446 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.284 12.781 -1.160 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.309 14.612 -3.632 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.930 13.620 -3.102 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.563 13.451 -4.757 1.00 12.50 H new ATOM 179 N SER A 35 -4.855 10.053 -1.357 1.00 12.50 N ATOM 180 CA SER A 35 -5.619 9.098 -0.565 1.00 12.50 C ATOM 181 C SER A 35 -7.104 9.408 -0.639 1.00 12.50 C ATOM 182 O SER A 35 -7.593 10.288 0.069 1.00 12.50 O ATOM 183 CB SER A 35 -5.166 9.147 0.899 1.00 12.50 C ATOM 184 OG SER A 35 -6.240 8.750 1.751 1.00 12.50 O ATOM 0 H SER A 35 -4.227 10.644 -0.812 1.00 12.50 H new ATOM 0 HA SER A 35 -5.442 8.102 -0.970 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.310 8.488 1.047 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.840 10.155 1.155 1.00 12.50 H new ATOM 0 HG SER A 35 -6.157 9.205 2.615 1.00 12.50 H new ATOM 190 N TYR A 36 -7.831 8.669 -1.474 1.00 12.50 N ATOM 191 CA TYR A 36 -9.265 8.881 -1.583 1.00 12.50 C ATOM 192 C TYR A 36 -9.909 8.654 -0.221 1.00 12.50 C ATOM 193 O TYR A 36 -10.883 9.315 0.143 1.00 12.50 O ATOM 194 CB TYR A 36 -9.894 7.926 -2.604 1.00 12.50 C ATOM 195 CG TYR A 36 -8.856 7.368 -3.551 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.103 8.215 -4.382 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.659 5.987 -3.604 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.160 7.669 -5.265 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.720 5.443 -4.481 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.967 6.280 -5.312 1.00 12.50 C ATOM 201 OH TYR A 36 -6.038 5.737 -6.179 1.00 12.50 O ATOM 0 H TYR A 36 -7.457 7.933 -2.073 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.436 9.903 -1.920 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.389 7.108 -2.082 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.661 8.452 -3.172 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.250 9.284 -4.341 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.236 5.337 -2.963 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.583 8.317 -5.908 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.574 4.374 -4.519 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.145 5.794 -5.779 1.00 12.50 H new ATOM 211 N GLY A 37 -9.348 7.705 0.526 1.00 16.66 N ATOM 212 CA GLY A 37 -9.859 7.380 1.853 1.00 16.66 C ATOM 213 C GLY A 37 -9.322 6.036 2.341 1.00 16.66 C ATOM 214 O GLY A 37 -8.681 5.961 3.387 1.00 16.66 O ATOM 0 H GLY A 37 -8.543 7.151 0.235 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.576 8.164 2.556 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.948 7.352 1.829 1.00 16.66 H new ATOM 218 N PRO A 38 -9.584 4.981 1.604 1.00 12.50 N ATOM 219 CA PRO A 38 -9.136 3.604 1.961 1.00 12.50 C ATOM 220 C PRO A 38 -7.661 3.392 1.632 1.00 12.50 C ATOM 221 O PRO A 38 -7.316 3.064 0.499 1.00 12.50 O ATOM 222 CB PRO A 38 -10.033 2.707 1.100 1.00 50.00 C ATOM 223 CG PRO A 38 -10.388 3.528 -0.096 1.00 50.00 C ATOM 224 CD PRO A 38 -10.342 4.995 0.342 1.00 50.00 C ATOM 0 HA PRO A 38 -9.221 3.395 3.027 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.512 1.795 0.809 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.926 2.404 1.647 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.687 3.346 -0.911 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.380 3.266 -0.464 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -9.853 5.618 -0.407 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.345 5.398 0.486 1.00 50.00 H new ATOM 232 N MET A 39 -6.794 3.606 2.625 1.00 12.50 N ATOM 233 CA MET A 39 -5.355 3.453 2.415 1.00 12.50 C ATOM 234 C MET A 39 -4.728 2.467 3.391 1.00 12.50 C ATOM 235 O MET A 39 -5.369 1.993 4.328 1.00 12.50 O ATOM 236 CB MET A 39 -4.639 4.797 2.585 1.00 12.50 C ATOM 237 CG MET A 39 -5.342 5.891 1.780 1.00 12.50 C ATOM 238 SD MET A 39 -4.995 5.676 0.019 1.00 12.50 S ATOM 239 CE MET A 39 -3.240 6.121 0.047 1.00 12.50 C ATOM 0 H MET A 39 -7.060 3.882 3.570 1.00 12.50 H new ATOM 0 HA MET A 39 -5.236 3.074 1.400 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.617 5.072 3.640 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.603 4.707 2.258 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.417 5.850 1.956 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.002 6.873 2.110 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.712 5.567 -0.729 1.00 12.50 H new ATOM 0 HE2 MET A 39 -3.133 7.191 -0.134 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.817 5.873 1.021 1.00 12.50 H new ATOM 249 N VAL A 40 -3.445 2.198 3.155 1.00 12.50 N ATOM 250 CA VAL A 40 -2.656 1.302 3.991 1.00 12.50 C ATOM 251 C VAL A 40 -1.180 1.637 3.828 1.00 12.50 C ATOM 252 O VAL A 40 -0.763 2.111 2.772 1.00 12.50 O ATOM 253 CB VAL A 40 -2.883 -0.160 3.599 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.594 -0.343 2.105 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.937 -1.052 4.415 1.00 12.50 C ATOM 0 H VAL A 40 -2.924 2.598 2.375 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.966 1.435 5.028 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.918 -0.436 3.802 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.756 -1.385 1.828 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.261 0.295 1.525 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.559 -0.070 1.898 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.094 -2.095 4.141 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.904 -0.773 4.207 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.141 -0.922 5.478 1.00 12.50 H new ATOM 265 N ALA A 41 -0.391 1.392 4.868 1.00 12.50 N ATOM 266 CA ALA A 41 1.038 1.682 4.811 1.00 12.50 C ATOM 267 C ALA A 41 1.843 0.417 4.542 1.00 12.50 C ATOM 268 O ALA A 41 1.599 -0.627 5.146 1.00 12.50 O ATOM 269 CB ALA A 41 1.491 2.311 6.127 1.00 50.00 C ATOM 0 H ALA A 41 -0.711 0.997 5.752 1.00 12.50 H new ATOM 0 HA ALA A 41 1.212 2.380 3.992 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.559 2.526 6.079 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.942 3.237 6.296 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.296 1.620 6.947 1.00 50.00 H new ATOM 275 N CYS A 42 2.808 0.521 3.626 1.00 12.50 N ATOM 276 CA CYS A 42 3.655 -0.619 3.275 1.00 12.50 C ATOM 277 C CYS A 42 4.268 -1.245 4.526 1.00 12.50 C ATOM 278 O CYS A 42 5.028 -0.600 5.247 1.00 12.50 O ATOM 279 CB CYS A 42 4.779 -0.173 2.327 1.00 12.50 C ATOM 280 SG CYS A 42 5.090 -1.515 1.056 1.00 12.50 S ATOM 0 H CYS A 42 3.021 1.379 3.117 1.00 12.50 H new ATOM 0 HA CYS A 42 3.031 -1.362 2.777 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.503 0.757 1.830 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.689 0.026 2.893 1.00 12.50 H new ATOM 0 HG CYS A 42 6.068 -2.272 1.455 1.00 12.50 H new ATOM 285 N ASP A 43 3.934 -2.511 4.769 1.00 12.50 N ATOM 286 CA ASP A 43 4.457 -3.229 5.928 1.00 12.50 C ATOM 287 C ASP A 43 5.574 -4.170 5.493 1.00 12.50 C ATOM 288 O ASP A 43 5.642 -5.323 5.920 1.00 12.50 O ATOM 289 CB ASP A 43 3.327 -4.017 6.604 1.00 12.50 C ATOM 290 CG ASP A 43 3.078 -3.488 8.016 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.128 -2.281 8.198 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.836 -4.299 8.896 1.00 12.50 O ATOM 0 H ASP A 43 3.306 -3.059 4.181 1.00 12.50 H new ATOM 0 HA ASP A 43 4.862 -2.513 6.643 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.415 -3.936 6.013 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.587 -5.075 6.646 1.00 12.50 H new ATOM 297 N ASN A 44 6.443 -3.655 4.632 1.00 12.50 N ATOM 298 CA ASN A 44 7.565 -4.433 4.119 1.00 12.50 C ATOM 299 C ASN A 44 8.887 -3.753 4.479 1.00 12.50 C ATOM 300 O ASN A 44 9.044 -2.548 4.278 1.00 12.50 O ATOM 301 CB ASN A 44 7.425 -4.570 2.593 1.00 12.50 C ATOM 302 CG ASN A 44 8.786 -4.698 1.905 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.723 -5.273 2.460 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.944 -4.202 0.711 1.00 12.50 N ATOM 0 H ASN A 44 6.393 -2.701 4.274 1.00 12.50 H new ATOM 0 HA ASN A 44 7.561 -5.425 4.571 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.817 -5.445 2.361 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.898 -3.702 2.197 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.843 -4.290 0.237 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.169 -3.725 0.250 1.00 12.50 H new ATOM 311 N PRO A 45 9.840 -4.507 4.989 1.00 12.50 N ATOM 312 CA PRO A 45 11.182 -3.975 5.369 1.00 12.50 C ATOM 313 C PRO A 45 11.697 -2.961 4.347 1.00 12.50 C ATOM 314 O PRO A 45 12.424 -2.028 4.691 1.00 12.50 O ATOM 315 CB PRO A 45 12.056 -5.228 5.405 1.00 25.00 C ATOM 316 CG PRO A 45 11.127 -6.335 5.784 1.00 25.00 C ATOM 317 CD PRO A 45 9.739 -5.952 5.260 1.00 25.00 C ATOM 0 HA PRO A 45 11.172 -3.435 6.316 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.518 -5.415 4.436 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.864 -5.125 6.129 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.456 -7.280 5.351 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.108 -6.469 6.866 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.486 -6.509 4.358 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.963 -6.166 5.995 1.00 25.00 H new ATOM 325 N ALA A 46 11.279 -3.141 3.095 1.00 12.50 N ATOM 326 CA ALA A 46 11.654 -2.230 2.021 1.00 12.50 C ATOM 327 C ALA A 46 10.473 -1.304 1.724 1.00 12.50 C ATOM 328 O ALA A 46 10.319 -0.272 2.376 1.00 12.50 O ATOM 329 CB ALA A 46 12.051 -3.018 0.768 1.00 50.00 C ATOM 0 H ALA A 46 10.679 -3.912 2.802 1.00 12.50 H new ATOM 0 HA ALA A 46 12.514 -1.634 2.328 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.328 -2.324 -0.025 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.898 -3.664 0.998 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.209 -3.627 0.439 1.00 50.00 H new ATOM 335 N CYS A 47 9.626 -1.689 0.760 1.00 12.50 N ATOM 336 CA CYS A 47 8.446 -0.889 0.415 1.00 12.50 C ATOM 337 C CYS A 47 8.839 0.588 0.238 1.00 12.50 C ATOM 338 O CYS A 47 8.819 1.361 1.197 1.00 12.50 O ATOM 339 CB CYS A 47 7.404 -1.016 1.541 1.00 12.50 C ATOM 340 SG CYS A 47 5.882 -1.907 0.980 1.00 12.50 S ATOM 0 H CYS A 47 9.735 -2.541 0.211 1.00 12.50 H new ATOM 0 HA CYS A 47 8.025 -1.254 -0.522 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.845 -1.547 2.385 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.132 -0.022 1.897 1.00 12.50 H new ATOM 0 HG CYS A 47 5.014 -1.047 0.538 1.00 12.50 H new ATOM 345 N PRO A 48 9.212 0.984 -0.956 1.00 12.50 N ATOM 346 CA PRO A 48 9.638 2.388 -1.263 1.00 12.50 C ATOM 347 C PRO A 48 8.771 3.452 -0.583 1.00 12.50 C ATOM 348 O PRO A 48 9.267 4.517 -0.217 1.00 12.50 O ATOM 349 CB PRO A 48 9.512 2.467 -2.783 1.00 25.00 C ATOM 350 CG PRO A 48 9.756 1.075 -3.264 1.00 25.00 C ATOM 351 CD PRO A 48 9.270 0.133 -2.156 1.00 25.00 C ATOM 0 HA PRO A 48 10.642 2.593 -0.890 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.524 2.819 -3.079 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.238 3.163 -3.204 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.219 0.888 -4.194 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.815 0.917 -3.469 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.293 -0.289 -2.392 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.954 -0.704 -2.017 1.00 25.00 H new ATOM 359 N PHE A 49 7.484 3.158 -0.413 1.00 12.50 N ATOM 360 CA PHE A 49 6.571 4.099 0.229 1.00 12.50 C ATOM 361 C PHE A 49 5.891 3.423 1.418 1.00 12.50 C ATOM 362 O PHE A 49 6.146 2.251 1.691 1.00 12.50 O ATOM 363 CB PHE A 49 5.523 4.582 -0.782 1.00 50.00 C ATOM 364 CG PHE A 49 5.971 5.892 -1.389 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.925 5.898 -2.414 1.00 50.00 C ATOM 366 CD2 PHE A 49 5.423 7.098 -0.935 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.338 7.111 -2.979 1.00 50.00 C ATOM 368 CE2 PHE A 49 5.837 8.311 -1.500 1.00 50.00 C ATOM 369 CZ PHE A 49 6.790 8.317 -2.525 1.00 50.00 C ATOM 0 H PHE A 49 7.053 2.282 -0.709 1.00 12.50 H new ATOM 0 HA PHE A 49 7.133 4.962 0.587 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.386 3.835 -1.564 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.559 4.708 -0.289 1.00 50.00 H new ATOM 0 HD1 PHE A 49 7.342 4.967 -2.769 1.00 50.00 H new ATOM 0 HD2 PHE A 49 4.682 7.093 -0.150 1.00 50.00 H new ATOM 0 HE1 PHE A 49 8.079 7.116 -3.765 1.00 50.00 H new ATOM 0 HE2 PHE A 49 5.421 9.242 -1.145 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.103 9.252 -2.966 1.00 50.00 H new ATOM 379 N GLU A 50 5.033 4.157 2.128 1.00 12.50 N ATOM 380 CA GLU A 50 4.339 3.591 3.284 1.00 12.50 C ATOM 381 C GLU A 50 2.895 4.089 3.351 1.00 12.50 C ATOM 382 O GLU A 50 2.351 4.291 4.433 1.00 12.50 O ATOM 383 CB GLU A 50 5.085 3.940 4.582 1.00 12.50 C ATOM 384 CG GLU A 50 6.174 2.891 4.842 1.00 12.50 C ATOM 385 CD GLU A 50 6.646 2.954 6.296 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.725 4.049 6.831 1.00 12.50 O ATOM 387 OE2 GLU A 50 6.929 1.905 6.851 1.00 12.50 O ATOM 0 H GLU A 50 4.805 5.131 1.927 1.00 12.50 H new ATOM 0 HA GLU A 50 4.321 2.507 3.171 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.531 4.931 4.503 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.387 3.971 5.419 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.788 1.896 4.622 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.017 3.061 4.173 1.00 12.50 H new ATOM 394 N TRP A 51 2.283 4.263 2.181 1.00 12.50 N ATOM 395 CA TRP A 51 0.894 4.716 2.088 1.00 12.50 C ATOM 396 C TRP A 51 0.350 4.395 0.695 1.00 12.50 C ATOM 397 O TRP A 51 0.922 4.807 -0.316 1.00 12.50 O ATOM 398 CB TRP A 51 0.797 6.221 2.362 1.00 12.50 C ATOM 399 CG TRP A 51 0.920 6.480 3.837 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.820 7.316 4.401 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.141 5.916 4.941 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.650 7.303 5.773 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.630 6.456 6.155 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.931 5.002 5.010 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.084 6.099 7.390 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.483 4.643 6.251 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.978 5.192 7.439 1.00 12.50 C ATOM 0 H TRP A 51 2.729 4.096 1.279 1.00 12.50 H new ATOM 0 HA TRP A 51 0.299 4.196 2.839 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.584 6.749 1.824 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.154 6.606 1.994 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.554 7.900 3.866 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.211 7.853 6.424 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.330 4.575 4.102 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.480 6.521 8.302 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.302 3.940 6.291 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.409 4.914 8.390 1.00 12.50 H new ATOM 418 N PHE A 52 -0.730 3.617 0.648 1.00 12.50 N ATOM 419 CA PHE A 52 -1.322 3.203 -0.626 1.00 12.50 C ATOM 420 C PHE A 52 -2.832 3.041 -0.483 1.00 12.50 C ATOM 421 O PHE A 52 -3.314 2.659 0.577 1.00 12.50 O ATOM 422 CB PHE A 52 -0.705 1.866 -1.069 1.00 12.50 C ATOM 423 CG PHE A 52 0.803 1.971 -1.032 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.466 2.037 0.198 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.537 2.018 -2.223 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.855 2.156 0.238 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.930 2.136 -2.179 1.00 12.50 C ATOM 428 CZ PHE A 52 3.587 2.203 -0.947 1.00 12.50 C ATOM 0 H PHE A 52 -1.213 3.261 1.473 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.118 3.970 -1.373 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.041 1.063 -0.413 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.038 1.615 -2.076 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.902 1.996 1.118 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.029 1.963 -3.174 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.364 2.212 1.189 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.498 2.175 -3.097 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.663 2.291 -0.913 1.00 12.50 H new ATOM 438 N HIS A 53 -3.571 3.325 -1.557 1.00 12.50 N ATOM 439 CA HIS A 53 -5.030 3.197 -1.531 1.00 12.50 C ATOM 440 C HIS A 53 -5.453 1.780 -1.852 1.00 12.50 C ATOM 441 O HIS A 53 -4.685 1.003 -2.415 1.00 12.50 O ATOM 442 CB HIS A 53 -5.708 4.122 -2.555 1.00 12.50 C ATOM 443 CG HIS A 53 -4.880 5.343 -2.815 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.565 5.268 -3.220 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.176 6.676 -2.752 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.114 6.521 -3.385 1.00 12.50 C ATOM 447 NE2 HIS A 53 -4.058 7.421 -3.112 1.00 12.50 N ATOM 0 H HIS A 53 -3.188 3.642 -2.448 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.340 3.475 -0.524 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.866 3.581 -3.488 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.691 4.417 -2.187 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.133 7.088 -2.466 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.111 6.769 -3.700 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.978 8.437 -3.157 1.00 12.50 H new ATOM 456 N TYR A 54 -6.699 1.464 -1.521 1.00 12.50 N ATOM 457 CA TYR A 54 -7.239 0.149 -1.810 1.00 12.50 C ATOM 458 C TYR A 54 -7.641 0.110 -3.274 1.00 12.50 C ATOM 459 O TYR A 54 -7.713 -0.960 -3.885 1.00 12.50 O ATOM 460 CB TYR A 54 -8.429 -0.137 -0.890 1.00 12.50 C ATOM 461 CG TYR A 54 -7.950 -0.191 0.549 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.594 0.019 0.857 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.861 -0.447 1.578 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.159 -0.029 2.181 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.422 -0.495 2.908 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.069 -0.284 3.209 1.00 50.00 C ATOM 467 OH TYR A 54 -6.633 -0.328 4.517 1.00 50.00 O ATOM 0 H TYR A 54 -7.348 2.098 -1.055 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.493 -0.624 -1.627 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.186 0.639 -1.004 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.897 -1.082 -1.165 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.887 0.218 0.065 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.904 -0.608 1.348 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.116 0.131 2.412 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.127 -0.695 3.702 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.346 0.566 4.796 1.00 50.00 H new ATOM 477 N GLY A 55 -7.836 1.301 -3.839 1.00 12.50 N ATOM 478 CA GLY A 55 -8.158 1.434 -5.250 1.00 12.50 C ATOM 479 C GLY A 55 -6.858 1.330 -6.030 1.00 12.50 C ATOM 480 O GLY A 55 -6.816 0.823 -7.152 1.00 12.50 O ATOM 0 H GLY A 55 -7.775 2.186 -3.336 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.853 0.654 -5.559 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.645 2.390 -5.443 1.00 12.50 H new ATOM 484 N CYS A 56 -5.790 1.795 -5.381 1.00 12.50 N ATOM 485 CA CYS A 56 -4.448 1.744 -5.944 1.00 12.50 C ATOM 486 C CYS A 56 -4.012 0.287 -6.042 1.00 12.50 C ATOM 487 O CYS A 56 -3.481 -0.154 -7.063 1.00 12.50 O ATOM 488 CB CYS A 56 -3.482 2.500 -5.016 1.00 12.50 C ATOM 489 SG CYS A 56 -2.295 3.513 -5.976 1.00 12.50 S ATOM 0 H CYS A 56 -5.835 2.216 -4.453 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.440 2.203 -6.933 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.049 3.142 -4.342 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.938 1.788 -4.396 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.110 2.983 -5.899 1.00 12.50 H new ATOM 494 N VAL A 57 -4.244 -0.452 -4.956 1.00 12.50 N ATOM 495 CA VAL A 57 -3.876 -1.858 -4.893 1.00 12.50 C ATOM 496 C VAL A 57 -5.115 -2.747 -4.959 1.00 12.50 C ATOM 497 O VAL A 57 -6.032 -2.491 -5.744 1.00 12.50 O ATOM 498 CB VAL A 57 -3.119 -2.117 -3.590 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.969 -1.120 -3.457 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.073 -1.948 -2.406 1.00 12.50 C ATOM 0 H VAL A 57 -4.686 -0.095 -4.109 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.241 -2.097 -5.746 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.721 -3.132 -3.600 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.431 -1.307 -2.528 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.288 -1.236 -4.300 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.366 -0.105 -3.448 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.535 -2.132 -1.476 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.470 -0.933 -2.401 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.895 -2.658 -2.497 1.00 12.50 H new ATOM 510 N GLY A 58 -5.133 -3.799 -4.133 1.00 12.50 N ATOM 511 CA GLY A 58 -6.269 -4.720 -4.110 1.00 12.50 C ATOM 512 C GLY A 58 -6.496 -5.330 -2.725 1.00 12.50 C ATOM 513 O GLY A 58 -5.814 -6.277 -2.336 1.00 12.50 O ATOM 0 H GLY A 58 -4.384 -4.030 -3.481 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.169 -4.191 -4.423 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.101 -5.518 -4.833 1.00 12.50 H new ATOM 517 N LEU A 59 -7.486 -4.802 -2.003 1.00 12.50 N ATOM 518 CA LEU A 59 -7.838 -5.315 -0.679 1.00 12.50 C ATOM 519 C LEU A 59 -9.031 -4.563 -0.093 1.00 12.50 C ATOM 520 O LEU A 59 -8.995 -3.350 0.090 1.00 12.50 O ATOM 521 CB LEU A 59 -6.664 -5.277 0.329 1.00 12.50 C ATOM 522 CG LEU A 59 -5.685 -4.091 0.137 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.336 -2.847 -0.478 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.142 -3.695 1.509 1.00 12.50 C ATOM 0 H LEU A 59 -8.059 -4.018 -2.314 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.101 -6.361 -0.836 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.071 -5.235 1.339 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.104 -6.209 0.250 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.909 -4.429 -0.550 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.590 -2.059 -0.582 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.740 -3.095 -1.459 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.142 -2.500 0.169 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.449 -2.861 1.399 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.968 -3.398 2.155 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.621 -4.543 1.953 1.00 12.50 H new ATOM 536 N LYS A 60 -10.086 -5.305 0.217 1.00 12.50 N ATOM 537 CA LYS A 60 -11.277 -4.709 0.807 1.00 12.50 C ATOM 538 C LYS A 60 -11.078 -4.601 2.311 1.00 12.50 C ATOM 539 O LYS A 60 -11.315 -5.560 3.045 1.00 12.50 O ATOM 540 CB LYS A 60 -12.504 -5.568 0.500 1.00 50.00 C ATOM 541 CG LYS A 60 -12.791 -5.544 -1.004 1.00 50.00 C ATOM 542 CD LYS A 60 -14.032 -6.391 -1.293 1.00 50.00 C ATOM 543 CE LYS A 60 -14.289 -6.428 -2.798 1.00 50.00 C ATOM 544 NZ LYS A 60 -15.466 -7.295 -3.077 1.00 50.00 N ATOM 0 H LYS A 60 -10.142 -6.313 0.071 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.438 -3.717 0.385 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.334 -6.593 0.831 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.368 -5.195 1.050 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.949 -4.519 -1.340 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.935 -5.932 -1.556 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.890 -7.403 -0.913 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.897 -5.975 -0.776 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.469 -5.420 -3.172 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -13.411 -6.809 -3.319 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -15.643 -7.321 -4.102 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.277 -8.258 -2.733 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -16.302 -6.912 -2.591 1.00 50.00 H new ATOM 558 N GLN A 61 -10.617 -3.430 2.754 1.00 12.50 N ATOM 559 CA GLN A 61 -10.355 -3.187 4.173 1.00 12.50 C ATOM 560 C GLN A 61 -9.062 -3.881 4.602 1.00 12.50 C ATOM 561 O GLN A 61 -8.786 -5.008 4.187 1.00 12.50 O ATOM 562 CB GLN A 61 -11.523 -3.678 5.035 1.00 25.00 C ATOM 563 CG GLN A 61 -12.841 -3.127 4.480 1.00 25.00 C ATOM 564 CD GLN A 61 -13.992 -3.465 5.424 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.854 -4.329 6.291 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.125 -2.829 5.306 1.00 50.00 N ATOM 0 H GLN A 61 -10.417 -2.634 2.149 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.246 -2.112 4.318 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.548 -4.768 5.044 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.388 -3.354 6.067 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.768 -2.047 4.355 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.034 -3.549 3.494 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.236 -2.114 4.587 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.900 -3.047 5.933 1.00 50.00 H new ATOM 575 N ALA A 62 -8.273 -3.200 5.434 1.00 12.50 N ATOM 576 CA ALA A 62 -7.008 -3.759 5.912 1.00 12.50 C ATOM 577 C ALA A 62 -7.261 -4.970 6.809 1.00 12.50 C ATOM 578 O ALA A 62 -7.892 -4.846 7.860 1.00 12.50 O ATOM 579 CB ALA A 62 -6.228 -2.705 6.704 1.00 50.00 C ATOM 0 H ALA A 62 -8.485 -2.267 5.789 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.426 -4.069 5.044 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.289 -3.134 7.054 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.019 -1.849 6.063 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.820 -2.381 7.560 1.00 50.00 H new ATOM 585 N PRO A 63 -6.781 -6.129 6.423 1.00 16.66 N ATOM 586 CA PRO A 63 -6.960 -7.377 7.225 1.00 16.66 C ATOM 587 C PRO A 63 -6.514 -7.189 8.674 1.00 16.66 C ATOM 588 O PRO A 63 -5.664 -6.345 8.962 1.00 16.66 O ATOM 589 CB PRO A 63 -6.076 -8.406 6.512 1.00 16.66 C ATOM 590 CG PRO A 63 -5.928 -7.906 5.115 1.00 16.66 C ATOM 591 CD PRO A 63 -6.021 -6.382 5.186 1.00 16.66 C ATOM 0 HA PRO A 63 -8.005 -7.680 7.282 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.106 -8.496 7.001 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.534 -9.395 6.528 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.973 -8.217 4.691 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.709 -8.313 4.473 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.033 -5.923 5.223 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.530 -5.972 4.314 1.00 16.66 H new ATOM 599 N LYS A 64 -7.094 -7.977 9.576 1.00 25.00 N ATOM 600 CA LYS A 64 -6.752 -7.888 10.996 1.00 25.00 C ATOM 601 C LYS A 64 -5.236 -7.879 11.194 1.00 25.00 C ATOM 602 O LYS A 64 -4.722 -7.198 12.081 1.00 25.00 O ATOM 603 CB LYS A 64 -7.366 -9.070 11.755 1.00 25.00 C ATOM 604 CG LYS A 64 -6.668 -10.369 11.342 1.00 25.00 C ATOM 605 CD LYS A 64 -7.432 -11.574 11.903 1.00 25.00 C ATOM 606 CE LYS A 64 -6.550 -12.830 11.843 1.00 25.00 C ATOM 607 NZ LYS A 64 -5.495 -12.662 10.800 1.00 25.00 N ATOM 0 H LYS A 64 -7.798 -8.680 9.353 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.156 -6.954 11.387 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.264 -8.917 12.829 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -8.433 -9.136 11.542 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.616 -10.434 10.255 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -5.642 -10.374 11.711 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -7.731 -11.378 12.933 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -8.346 -11.734 11.331 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -6.088 -13.007 12.814 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -7.161 -13.704 11.617 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -5.046 -13.581 10.609 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -5.926 -12.299 9.926 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -4.777 -11.989 11.138 1.00 25.00 H new ATOM 621 N GLY A 65 -4.530 -8.640 10.361 1.00 25.00 N ATOM 622 CA GLY A 65 -3.076 -8.716 10.450 1.00 25.00 C ATOM 623 C GLY A 65 -2.421 -7.508 9.790 1.00 25.00 C ATOM 624 O GLY A 65 -2.490 -6.392 10.307 1.00 25.00 O ATOM 0 H GLY A 65 -4.940 -9.210 9.621 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.775 -8.770 11.496 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.727 -9.630 9.970 1.00 25.00 H new ATOM 628 N LYS A 66 -1.781 -7.742 8.649 1.00 12.50 N ATOM 629 CA LYS A 66 -1.109 -6.669 7.927 1.00 12.50 C ATOM 630 C LYS A 66 -1.263 -6.839 6.420 1.00 12.50 C ATOM 631 O LYS A 66 -1.504 -7.944 5.927 1.00 12.50 O ATOM 632 CB LYS A 66 0.380 -6.656 8.288 1.00 12.50 C ATOM 633 CG LYS A 66 1.087 -7.856 7.640 1.00 12.50 C ATOM 634 CD LYS A 66 2.581 -7.835 7.990 1.00 12.50 C ATOM 635 CE LYS A 66 2.773 -8.027 9.498 1.00 12.50 C ATOM 636 NZ LYS A 66 1.862 -9.100 9.987 1.00 12.50 N ATOM 0 H LYS A 66 -1.714 -8.659 8.207 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.570 -5.725 8.217 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.837 -5.727 7.948 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.501 -6.693 9.371 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.636 -8.786 7.988 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.958 -7.824 6.558 1.00 12.50 H new ATOM 0 HD2 LYS A 66 3.101 -8.624 7.446 1.00 12.50 H new ATOM 0 HD3 LYS A 66 3.022 -6.889 7.677 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.809 -8.290 9.712 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.566 -7.094 10.022 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.192 -9.441 10.912 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 0.898 -8.721 10.082 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.859 -9.888 9.309 1.00 12.50 H new ATOM 650 N TRP A 67 -1.097 -5.735 5.701 1.00 99.99 N ATOM 651 CA TRP A 67 -1.188 -5.742 4.247 1.00 99.99 C ATOM 652 C TRP A 67 0.106 -5.192 3.668 1.00 99.99 C ATOM 653 O TRP A 67 0.865 -4.513 4.362 1.00 99.99 O ATOM 654 CB TRP A 67 -2.378 -4.888 3.793 1.00 99.99 C ATOM 655 CG TRP A 67 -2.240 -4.512 2.347 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.759 -3.332 1.899 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.579 -5.290 1.161 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.795 -3.326 0.519 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.283 -4.512 0.016 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.109 -6.576 0.969 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.502 -4.994 -1.273 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.331 -7.064 -0.330 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.028 -6.275 -1.448 1.00 99.99 C ATOM 0 H TRP A 67 -0.898 -4.820 6.104 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.340 -6.761 3.892 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.306 -5.439 3.944 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.440 -3.987 4.404 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.403 -2.523 2.520 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.497 -2.539 -0.058 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.347 -7.193 1.823 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.266 -4.381 -2.130 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.738 -8.055 -0.468 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.201 -6.657 -2.443 1.00 99.99 H new ATOM 674 N TYR A 68 0.359 -5.488 2.402 1.00 99.99 N ATOM 675 CA TYR A 68 1.570 -5.014 1.755 1.00 99.99 C ATOM 676 C TYR A 68 1.246 -3.887 0.794 1.00 99.99 C ATOM 677 O TYR A 68 0.416 -4.034 -0.097 1.00 99.99 O ATOM 678 CB TYR A 68 2.256 -6.163 1.034 1.00 99.99 C ATOM 679 CG TYR A 68 3.049 -6.939 2.057 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.283 -6.448 2.503 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.541 -8.136 2.577 1.00 99.99 C ATOM 682 CE1 TYR A 68 5.011 -7.158 3.465 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.270 -8.843 3.542 1.00 99.99 C ATOM 684 CZ TYR A 68 4.504 -8.354 3.986 1.00 99.99 C ATOM 685 OH TYR A 68 5.218 -9.048 4.939 1.00 99.99 O ATOM 0 H TYR A 68 -0.252 -6.049 1.808 1.00 99.99 H new ATOM 0 HA TYR A 68 2.251 -4.627 2.513 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.520 -6.806 0.553 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.911 -5.785 0.249 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.672 -5.523 2.105 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.589 -8.513 2.235 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.965 -6.783 3.805 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.879 -9.766 3.944 1.00 99.99 H new ATOM 0 HH TYR A 68 4.724 -9.855 5.194 1.00 99.99 H new ATOM 695 N CYS A 69 1.903 -2.758 1.022 1.00 99.99 N ATOM 696 CA CYS A 69 1.706 -1.551 0.227 1.00 99.99 C ATOM 697 C CYS A 69 1.249 -1.830 -1.204 1.00 99.99 C ATOM 698 O CYS A 69 0.469 -1.064 -1.759 1.00 99.99 O ATOM 699 CB CYS A 69 2.990 -0.730 0.206 1.00 99.99 C ATOM 700 SG CYS A 69 4.447 -1.741 0.715 1.00 99.99 S ATOM 0 H CYS A 69 2.591 -2.652 1.767 1.00 99.99 H new ATOM 0 HA CYS A 69 0.902 -0.993 0.707 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.153 -0.333 -0.796 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.888 0.125 0.874 1.00 99.99 H new ATOM 0 HG CYS A 69 5.531 -1.217 0.225 1.00 99.99 H new ATOM 705 N SER A 70 1.732 -2.916 -1.794 1.00 99.99 N ATOM 706 CA SER A 70 1.350 -3.266 -3.160 1.00 99.99 C ATOM 707 C SER A 70 1.804 -4.681 -3.492 1.00 99.99 C ATOM 708 O SER A 70 2.558 -5.293 -2.730 1.00 99.99 O ATOM 709 CB SER A 70 1.975 -2.279 -4.152 1.00 99.99 C ATOM 710 OG SER A 70 1.190 -1.094 -4.199 1.00 99.99 O ATOM 0 H SER A 70 2.384 -3.566 -1.354 1.00 99.99 H new ATOM 0 HA SER A 70 0.264 -3.215 -3.238 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.995 -2.041 -3.851 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.032 -2.730 -5.143 1.00 99.99 H new ATOM 0 HG SER A 70 0.675 -1.010 -3.370 1.00 99.99 H new ATOM 716 N LYS A 71 1.346 -5.201 -4.634 1.00 99.99 N ATOM 717 CA LYS A 71 1.724 -6.547 -5.049 1.00 99.99 C ATOM 718 C LYS A 71 3.240 -6.699 -4.969 1.00 99.99 C ATOM 719 O LYS A 71 3.760 -7.799 -4.775 1.00 99.99 O ATOM 720 CB LYS A 71 1.224 -6.834 -6.472 1.00 99.99 C ATOM 721 CG LYS A 71 1.989 -5.976 -7.488 1.00 99.99 C ATOM 722 CD LYS A 71 1.414 -6.217 -8.889 1.00 99.99 C ATOM 723 CE LYS A 71 2.331 -5.595 -9.945 1.00 99.99 C ATOM 724 NZ LYS A 71 1.564 -5.394 -11.206 1.00 99.99 N ATOM 0 H LYS A 71 0.721 -4.715 -5.278 1.00 99.99 H new ATOM 0 HA LYS A 71 1.259 -7.270 -4.379 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.356 -7.891 -6.705 1.00 99.99 H new ATOM 0 HB3 LYS A 71 0.157 -6.624 -6.539 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.907 -4.921 -7.225 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.049 -6.228 -7.469 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.311 -7.287 -9.070 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.416 -5.784 -8.961 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.722 -4.642 -9.588 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.188 -6.244 -10.127 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.184 -4.971 -11.926 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.211 -6.311 -11.548 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.760 -4.759 -11.026 1.00 99.99 H new ATOM 738 N ASP A 72 3.937 -5.569 -5.097 1.00 99.99 N ATOM 739 CA ASP A 72 5.392 -5.553 -5.016 1.00 99.99 C ATOM 740 C ASP A 72 5.824 -5.481 -3.553 1.00 99.99 C ATOM 741 O ASP A 72 6.562 -6.336 -3.081 1.00 99.99 O ATOM 742 CB ASP A 72 5.954 -4.350 -5.786 1.00 99.99 C ATOM 743 CG ASP A 72 5.114 -3.102 -5.517 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.170 -2.878 -6.256 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.428 -2.389 -4.577 1.00 99.99 O ATOM 0 H ASP A 72 3.514 -4.655 -5.257 1.00 99.99 H new ATOM 0 HA ASP A 72 5.782 -6.468 -5.463 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.987 -4.171 -5.489 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.963 -4.566 -6.854 1.00 99.99 H new ATOM 750 N CYS A 73 5.339 -4.462 -2.843 1.00 12.50 N ATOM 751 CA CYS A 73 5.656 -4.280 -1.421 1.00 12.50 C ATOM 752 C CYS A 73 5.786 -5.647 -0.726 1.00 12.50 C ATOM 753 O CYS A 73 6.719 -5.873 0.044 1.00 12.50 O ATOM 754 CB CYS A 73 4.535 -3.454 -0.776 1.00 12.50 C ATOM 755 SG CYS A 73 5.187 -2.141 0.376 1.00 12.50 S ATOM 0 H CYS A 73 4.723 -3.746 -3.228 1.00 12.50 H new ATOM 0 HA CYS A 73 6.607 -3.757 -1.314 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.939 -2.983 -1.558 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.870 -4.119 -0.225 1.00 12.50 H new ATOM 0 HG CYS A 73 4.263 -1.815 1.230 1.00 12.50 H new ATOM 760 N LYS A 74 4.858 -6.565 -1.033 1.00 12.50 N ATOM 761 CA LYS A 74 4.898 -7.914 -0.456 1.00 12.50 C ATOM 762 C LYS A 74 6.037 -8.711 -1.080 1.00 12.50 C ATOM 763 O LYS A 74 6.889 -9.256 -0.376 1.00 12.50 O ATOM 764 CB LYS A 74 3.575 -8.652 -0.715 1.00 16.66 C ATOM 765 CG LYS A 74 3.573 -9.996 0.030 1.00 16.66 C ATOM 766 CD LYS A 74 2.213 -10.686 -0.144 1.00 50.00 C ATOM 767 CE LYS A 74 2.190 -11.992 0.659 1.00 50.00 C ATOM 768 NZ LYS A 74 0.984 -12.786 0.285 1.00 50.00 N ATOM 0 H LYS A 74 4.079 -6.400 -1.671 1.00 12.50 H new ATOM 0 HA LYS A 74 5.054 -7.821 0.619 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.736 -8.041 -0.383 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.444 -8.818 -1.784 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.367 -10.636 -0.354 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.777 -9.835 1.089 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.414 -10.026 0.193 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.032 -10.893 -1.199 1.00 50.00 H new ATOM 0 HE2 LYS A 74 3.094 -12.569 0.461 1.00 50.00 H new ATOM 0 HE3 LYS A 74 2.178 -11.774 1.727 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 0.969 -13.672 0.830 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 0.127 -12.235 0.495 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 1.014 -13.005 -0.731 1.00 50.00 H new ATOM 782 N GLU A 75 6.039 -8.770 -2.409 1.00 12.50 N ATOM 783 CA GLU A 75 7.069 -9.496 -3.143 1.00 12.50 C ATOM 784 C GLU A 75 8.455 -8.963 -2.793 1.00 12.50 C ATOM 785 O GLU A 75 9.416 -9.723 -2.727 1.00 12.50 O ATOM 786 CB GLU A 75 6.824 -9.356 -4.650 1.00 50.00 C ATOM 787 CG GLU A 75 7.628 -10.412 -5.415 1.00 50.00 C ATOM 788 CD GLU A 75 7.255 -11.814 -4.937 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.074 -12.124 -4.931 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.156 -12.557 -4.584 1.00 50.00 O ATOM 0 H GLU A 75 5.338 -8.323 -2.999 1.00 12.50 H new ATOM 0 HA GLU A 75 7.021 -10.548 -2.862 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.762 -9.470 -4.866 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.111 -8.358 -4.982 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.435 -10.322 -6.484 1.00 50.00 H new ATOM 0 HG3 GLU A 75 8.695 -10.243 -5.269 1.00 50.00 H new ATOM 797 N ILE A 76 8.542 -7.654 -2.562 1.00 16.66 N ATOM 798 CA ILE A 76 9.810 -7.025 -2.208 1.00 16.66 C ATOM 799 C ILE A 76 10.285 -7.548 -0.855 1.00 16.66 C ATOM 800 O ILE A 76 11.471 -7.812 -0.663 1.00 16.66 O ATOM 801 CB ILE A 76 9.641 -5.500 -2.150 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.234 -4.974 -3.533 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.962 -4.849 -1.734 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.663 -3.557 -3.401 1.00 50.00 C ATOM 0 H ILE A 76 7.751 -7.012 -2.614 1.00 16.66 H new ATOM 0 HA ILE A 76 10.554 -7.269 -2.967 1.00 16.66 H new ATOM 0 HB ILE A 76 8.868 -5.254 -1.422 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.097 -4.968 -4.199 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.492 -5.635 -3.980 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.838 -3.767 -1.694 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.255 -5.217 -0.751 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.735 -5.099 -2.460 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.375 -3.187 -4.385 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.788 -3.576 -2.751 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.419 -2.899 -2.973 1.00 50.00 H new ATOM 816 N ALA A 77 9.342 -7.707 0.071 1.00 50.00 N ATOM 817 CA ALA A 77 9.661 -8.215 1.401 1.00 50.00 C ATOM 818 C ALA A 77 10.015 -9.695 1.324 1.00 50.00 C ATOM 819 O ALA A 77 10.949 -10.158 1.980 1.00 50.00 O ATOM 820 CB ALA A 77 8.462 -8.036 2.336 1.00 50.00 C ATOM 0 H ALA A 77 8.356 -7.492 -0.075 1.00 50.00 H new ATOM 0 HA ALA A 77 10.512 -7.655 1.790 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.712 -8.419 3.326 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.212 -6.978 2.409 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.607 -8.584 1.940 1.00 50.00 H new ATOM 826 N ASN A 78 9.252 -10.430 0.521 1.00 50.00 N ATOM 827 CA ASN A 78 9.472 -11.861 0.356 1.00 50.00 C ATOM 828 C ASN A 78 10.598 -12.130 -0.640 1.00 50.00 C ATOM 829 O ASN A 78 11.056 -13.266 -0.771 1.00 50.00 O ATOM 830 CB ASN A 78 8.185 -12.528 -0.137 1.00 50.00 C ATOM 831 CG ASN A 78 8.319 -14.046 -0.070 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.299 -14.626 1.016 1.00 50.00 O ATOM 833 ND2 ASN A 78 8.457 -14.730 -1.174 1.00 50.00 N ATOM 0 H ASN A 78 8.476 -10.057 -0.026 1.00 50.00 H new ATOM 0 HA ASN A 78 9.757 -12.277 1.322 1.00 50.00 H new ATOM 0 HB2 ASN A 78 7.342 -12.203 0.472 1.00 50.00 H new ATOM 0 HB3 ASN A 78 7.976 -12.219 -1.161 1.00 50.00 H new ATOM 0 HD21 ASN A 78 8.548 -15.745 -1.137 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.473 -14.249 -2.073 1.00 50.00 H new ATOM 840 N GLN A 79 11.034 -11.082 -1.340 1.00 25.00 N ATOM 841 CA GLN A 79 12.104 -11.215 -2.330 1.00 25.00 C ATOM 842 C GLN A 79 13.350 -11.832 -1.698 1.00 25.00 C ATOM 843 O GLN A 79 14.256 -11.121 -1.259 1.00 25.00 O ATOM 844 CB GLN A 79 12.450 -9.842 -2.922 1.00 25.00 C ATOM 845 CG GLN A 79 13.074 -10.019 -4.311 1.00 25.00 C ATOM 846 CD GLN A 79 14.588 -10.162 -4.192 1.00 50.00 C ATOM 847 OE1 GLN A 79 15.093 -11.264 -3.974 1.00 50.00 O ATOM 848 NE2 GLN A 79 15.346 -9.108 -4.323 1.00 50.00 N ATOM 0 H GLN A 79 10.665 -10.136 -1.241 1.00 25.00 H new ATOM 0 HA GLN A 79 11.753 -11.872 -3.126 1.00 25.00 H new ATOM 0 HB2 GLN A 79 11.552 -9.229 -2.992 1.00 25.00 H new ATOM 0 HB3 GLN A 79 13.144 -9.317 -2.266 1.00 25.00 H new ATOM 0 HG2 GLN A 79 12.655 -10.900 -4.797 1.00 25.00 H new ATOM 0 HG3 GLN A 79 12.830 -9.162 -4.939 1.00 25.00 H new ATOM 0 HE21 GLN A 79 14.925 -8.197 -4.504 1.00 50.00 H new ATOM 0 HE22 GLN A 79 16.359 -9.196 -4.245 1.00 50.00 H new ATOM 857 N ARG A 80 13.380 -13.162 -1.654 1.00 25.00 N ATOM 858 CA ARG A 80 14.508 -13.885 -1.076 1.00 25.00 C ATOM 859 C ARG A 80 14.622 -15.268 -1.709 1.00 25.00 C ATOM 860 O ARG A 80 15.724 -15.758 -1.961 1.00 25.00 O ATOM 861 CB ARG A 80 14.321 -14.039 0.439 1.00 50.00 C ATOM 862 CG ARG A 80 14.341 -12.664 1.112 1.00 50.00 C ATOM 863 CD ARG A 80 14.327 -12.834 2.635 1.00 50.00 C ATOM 864 NE ARG A 80 15.603 -13.374 3.101 1.00 50.00 N ATOM 865 CZ ARG A 80 15.772 -14.678 3.323 1.00 50.00 C ATOM 866 NH1 ARG A 80 14.790 -15.515 3.120 1.00 50.00 N ATOM 867 NH2 ARG A 80 16.925 -15.121 3.742 1.00 50.00 N ATOM 0 H ARG A 80 12.635 -13.760 -2.012 1.00 25.00 H new ATOM 0 HA ARG A 80 15.418 -13.317 -1.272 1.00 25.00 H new ATOM 0 HB2 ARG A 80 13.377 -14.541 0.648 1.00 50.00 H new ATOM 0 HB3 ARG A 80 15.113 -14.665 0.850 1.00 50.00 H new ATOM 0 HG2 ARG A 80 15.230 -12.112 0.806 1.00 50.00 H new ATOM 0 HG3 ARG A 80 13.477 -12.080 0.794 1.00 50.00 H new ATOM 0 HD2 ARG A 80 14.136 -11.873 3.112 1.00 50.00 H new ATOM 0 HD3 ARG A 80 13.515 -13.501 2.925 1.00 50.00 H new ATOM 0 HE ARG A 80 16.384 -12.737 3.260 1.00 50.00 H new ATOM 0 HH11 ARG A 80 13.888 -15.172 2.790 1.00 50.00 H new ATOM 0 HH12 ARG A 80 14.925 -16.511 3.292 1.00 50.00 H new ATOM 0 HH21 ARG A 80 17.695 -14.470 3.899 1.00 50.00 H new ATOM 0 HH22 ARG A 80 17.057 -16.118 3.913 1.00 50.00 H new ATOM 881 N SER A 81 13.472 -15.891 -1.960 1.00 25.00 N ATOM 882 CA SER A 81 13.440 -17.220 -2.562 1.00 25.00 C ATOM 883 C SER A 81 12.204 -17.383 -3.443 1.00 25.00 C ATOM 884 O SER A 81 11.236 -16.632 -3.314 1.00 25.00 O ATOM 885 CB SER A 81 13.429 -18.288 -1.467 1.00 50.00 C ATOM 886 OG SER A 81 12.219 -18.192 -0.727 1.00 50.00 O ATOM 0 H SER A 81 12.553 -15.497 -1.756 1.00 25.00 H new ATOM 0 HA SER A 81 14.330 -17.338 -3.179 1.00 25.00 H new ATOM 0 HB2 SER A 81 13.520 -19.280 -1.910 1.00 50.00 H new ATOM 0 HB3 SER A 81 14.285 -18.155 -0.805 1.00 50.00 H new ATOM 0 HG SER A 81 12.209 -18.877 -0.026 1.00 50.00 H new ATOM 892 N LYS A 82 12.246 -18.370 -4.335 1.00 50.00 N ATOM 893 CA LYS A 82 11.127 -18.631 -5.235 1.00 50.00 C ATOM 894 C LYS A 82 10.235 -19.737 -4.676 1.00 50.00 C ATOM 895 O LYS A 82 10.668 -20.536 -3.844 1.00 50.00 O ATOM 896 CB LYS A 82 11.652 -19.046 -6.613 1.00 50.00 C ATOM 897 CG LYS A 82 12.439 -17.888 -7.235 1.00 50.00 C ATOM 898 CD LYS A 82 12.914 -18.285 -8.636 1.00 50.00 C ATOM 899 CE LYS A 82 13.769 -17.163 -9.229 1.00 50.00 C ATOM 900 NZ LYS A 82 15.084 -17.114 -8.527 1.00 50.00 N ATOM 0 H LYS A 82 13.040 -19.000 -4.453 1.00 50.00 H new ATOM 0 HA LYS A 82 10.539 -17.718 -5.328 1.00 50.00 H new ATOM 0 HB2 LYS A 82 12.291 -19.924 -6.520 1.00 50.00 H new ATOM 0 HB3 LYS A 82 10.821 -19.323 -7.261 1.00 50.00 H new ATOM 0 HG2 LYS A 82 11.813 -16.998 -7.291 1.00 50.00 H new ATOM 0 HG3 LYS A 82 13.294 -17.637 -6.607 1.00 50.00 H new ATOM 0 HD2 LYS A 82 13.492 -19.208 -8.586 1.00 50.00 H new ATOM 0 HD3 LYS A 82 12.056 -18.480 -9.279 1.00 50.00 H new ATOM 0 HE2 LYS A 82 13.920 -17.332 -10.295 1.00 50.00 H new ATOM 0 HE3 LYS A 82 13.255 -16.207 -9.127 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 15.761 -16.568 -9.097 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 14.966 -16.659 -7.599 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 15.443 -18.081 -8.395 1.00 50.00 H new ATOM 914 N SER A 83 8.987 -19.772 -5.139 1.00 50.00 N ATOM 915 CA SER A 83 8.035 -20.781 -4.682 1.00 50.00 C ATOM 916 C SER A 83 8.576 -22.188 -4.930 1.00 50.00 C ATOM 917 O SER A 83 8.412 -23.026 -4.058 1.00 0.00 O ATOM 918 CB SER A 83 6.704 -20.606 -5.417 1.00 50.00 C ATOM 919 OG SER A 83 5.755 -21.529 -4.898 1.00 50.00 O ATOM 0 H SER A 83 8.613 -19.117 -5.826 1.00 50.00 H new ATOM 0 HA SER A 83 7.882 -20.651 -3.611 1.00 50.00 H new ATOM 0 HB2 SER A 83 6.340 -19.586 -5.296 1.00 50.00 H new ATOM 0 HB3 SER A 83 6.841 -20.770 -6.486 1.00 50.00 H new ATOM 0 HG SER A 83 4.901 -21.418 -5.366 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.668 -3.660 9.716 1.00 0.00 N ATOM 927 CA ALA P 1 -0.010 -2.511 9.030 1.00 0.00 C ATOM 928 C ALA P 1 -0.807 -1.236 9.292 1.00 0.00 C ATOM 929 O ALA P 1 -2.036 -1.267 9.353 1.00 0.00 O ATOM 930 CB ALA P 1 0.049 -2.787 7.524 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.035 -4.485 9.697 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.873 -3.404 10.703 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.556 -3.894 9.228 1.00 0.00 H new ATOM 0 HA ALA P 1 1.002 -2.385 9.414 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.529 -1.949 7.019 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.622 -3.697 7.343 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.962 -2.912 7.137 1.00 0.00 H new ATOM 938 N ARG P 2 -0.102 -0.113 9.434 1.00 0.00 N ATOM 939 CA ARG P 2 -0.764 1.172 9.670 1.00 0.00 C ATOM 940 C ARG P 2 -1.629 1.512 8.459 1.00 0.00 C ATOM 941 O ARG P 2 -1.105 1.744 7.371 1.00 0.00 O ATOM 942 CB ARG P 2 0.274 2.290 9.890 1.00 0.00 C ATOM 943 CG ARG P 2 1.636 1.697 10.287 1.00 0.00 C ATOM 944 CD ARG P 2 2.484 1.466 9.029 1.00 0.00 C ATOM 945 NE ARG P 2 3.828 1.011 9.384 1.00 0.00 N ATOM 946 CZ ARG P 2 4.893 1.803 9.257 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.755 3.046 8.876 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.083 1.339 9.525 1.00 0.00 N ATOM 0 H ARG P 2 0.916 -0.066 9.391 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.380 1.094 10.566 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.380 2.879 8.979 1.00 0.00 H new ATOM 0 HB3 ARG P 2 -0.074 2.968 10.669 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.154 2.373 10.968 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.493 0.757 10.819 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.001 0.726 8.391 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.548 2.390 8.454 1.00 0.00 H new ATOM 0 HE ARG P 2 3.954 0.063 9.738 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.827 3.417 8.673 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.575 3.645 8.782 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.197 0.373 9.831 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.899 1.943 9.429 1.00 0.00 H new ATOM 962 N THR P 3 -2.952 1.510 8.632 1.00 0.00 N ATOM 963 CA THR P 3 -3.841 1.790 7.504 1.00 0.00 C ATOM 964 C THR P 3 -4.868 2.879 7.809 1.00 0.00 C ATOM 965 O THR P 3 -5.087 3.257 8.961 1.00 0.00 O ATOM 966 CB THR P 3 -4.583 0.510 7.091 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.662 0.280 7.986 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.632 -0.690 7.125 1.00 0.00 C ATOM 0 H THR P 3 -3.422 1.323 9.518 1.00 0.00 H new ATOM 0 HA THR P 3 -3.208 2.150 6.693 1.00 0.00 H new ATOM 0 HB THR P 3 -4.962 0.634 6.077 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.442 -0.036 7.484 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.171 -1.590 6.830 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.806 -0.519 6.435 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.241 -0.816 8.135 1.00 0.00 H new HETATM 976 N M3L P 4 -5.507 3.348 6.738 1.00 0.00 N HETATM 977 CA M3L P 4 -6.546 4.371 6.819 1.00 0.00 C HETATM 978 CB M3L P 4 -6.053 5.686 6.194 1.00 0.00 C HETATM 979 CG M3L P 4 -4.959 6.310 7.069 1.00 0.00 C HETATM 980 CD M3L P 4 -4.456 7.605 6.416 1.00 0.00 C HETATM 981 CE M3L P 4 -3.839 7.290 5.046 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.827 8.330 4.661 1.00 0.00 N HETATM 983 C M3L P 4 -7.768 3.875 6.050 1.00 0.00 C HETATM 984 O M3L P 4 -7.920 4.165 4.865 1.00 0.00 O HETATM 985 CM1 M3L P 4 -3.515 9.630 4.385 1.00 0.00 C HETATM 986 CM2 M3L P 4 -2.118 7.879 3.426 1.00 0.00 C HETATM 987 CM3 M3L P 4 -1.833 8.516 5.763 1.00 0.00 C HETATM 0 HM33 M3L P 4 -2.349 8.838 6.668 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -1.320 7.573 5.954 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -1.104 9.273 5.472 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -1.617 6.931 3.620 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -2.839 7.750 2.619 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -1.380 8.627 3.137 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -4.225 9.500 3.569 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -4.046 9.958 5.279 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.776 10.381 4.106 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.351 6.521 8.064 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -4.134 5.609 7.193 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.365 6.309 5.073 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -4.624 7.244 4.291 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.280 8.309 6.301 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -3.716 8.083 7.057 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.665 5.498 5.193 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.885 6.382 6.088 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.797 4.555 7.864 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.613 3.091 6.713 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.791 2.525 6.055 1.00 0.00 C ATOM 1009 C GLN P 5 -10.892 3.562 5.837 1.00 0.00 C ATOM 1010 O GLN P 5 -11.111 4.448 6.663 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.349 1.367 6.887 1.00 0.00 C ATOM 1012 CG GLN P 5 -11.332 0.557 6.034 1.00 0.00 C ATOM 1013 CD GLN P 5 -11.820 -0.663 6.810 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -11.026 -1.353 7.449 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -13.088 -0.973 6.789 1.00 0.00 N ATOM 0 H GLN P 5 -8.508 2.834 7.695 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.469 2.169 5.076 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -9.537 0.727 7.232 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -10.851 1.751 7.775 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -12.180 1.181 5.752 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -10.848 0.240 5.110 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -13.744 -0.400 6.259 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -13.422 -1.788 7.303 1.00 0.00 H new ATOM 1024 N THR P 6 -11.592 3.407 4.714 1.00 0.00 N ATOM 1025 CA THR P 6 -12.702 4.286 4.351 1.00 0.00 C ATOM 1026 C THR P 6 -13.667 3.523 3.447 1.00 0.00 C ATOM 1027 O THR P 6 -13.245 2.859 2.498 1.00 0.00 O ATOM 1028 CB THR P 6 -12.185 5.534 3.623 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.286 6.237 4.469 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.361 6.446 3.258 1.00 0.00 C ATOM 0 H THR P 6 -11.406 2.671 4.033 1.00 0.00 H new ATOM 0 HA THR P 6 -13.216 4.605 5.258 1.00 0.00 H new ATOM 0 HB THR P 6 -11.669 5.231 2.712 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.323 7.194 4.262 1.00 0.00 H new ATOM 0 HG21 THR P 6 -12.989 7.331 2.741 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.050 5.908 2.606 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.882 6.749 4.166 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.959 3.606 3.752 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.970 2.901 2.964 1.00 0.00 C ATOM 1040 C ALA P 7 -15.924 3.328 1.497 1.00 0.00 C ATOM 1041 O ALA P 7 -15.651 4.488 1.184 1.00 0.00 O ATOM 1042 CB ALA P 7 -17.362 3.179 3.535 1.00 0.00 C ATOM 0 H ALA P 7 -15.330 4.149 4.532 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.756 1.833 3.018 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -18.110 2.651 2.944 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -17.407 2.834 4.568 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -17.562 4.250 3.501 1.00 0.00 H new ATOM 1048 N ARG P 8 -16.198 2.376 0.604 1.00 0.00 N ATOM 1049 CA ARG P 8 -16.195 2.647 -0.834 1.00 0.00 C ATOM 1050 C ARG P 8 -17.113 1.665 -1.560 1.00 0.00 C ATOM 1051 O ARG P 8 -17.222 0.503 -1.168 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.770 2.535 -1.394 1.00 0.00 C ATOM 1053 CG ARG P 8 -14.322 1.069 -1.394 1.00 0.00 C ATOM 1054 CD ARG P 8 -12.870 0.975 -1.871 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.498 -0.420 -2.090 1.00 0.00 N ATOM 1056 CZ ARG P 8 -12.913 -1.088 -3.166 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -13.674 -0.502 -4.051 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -12.554 -2.331 -3.337 1.00 0.00 N ATOM 0 H ARG P 8 -16.424 1.412 0.850 1.00 0.00 H new ATOM 0 HA ARG P 8 -16.561 3.661 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -14.736 2.934 -2.408 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -14.086 3.133 -0.792 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -14.414 0.650 -0.392 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.968 0.481 -2.046 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -12.746 1.541 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -12.207 1.423 -1.131 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.908 -0.893 -1.405 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -13.953 0.470 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -13.989 -1.017 -4.873 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -11.957 -2.789 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -12.870 -2.845 -4.160 1.00 0.00 H new ATOM 1072 N LYS P 9 -17.767 2.143 -2.619 1.00 0.00 N ATOM 1073 CA LYS P 9 -18.677 1.306 -3.402 1.00 0.00 C ATOM 1074 C LYS P 9 -19.549 0.441 -2.485 1.00 0.00 C ATOM 1075 O LYS P 9 -19.344 -0.763 -2.457 1.00 0.00 O ATOM 1076 CB LYS P 9 -17.875 0.417 -4.363 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.196 1.290 -5.421 1.00 0.00 C ATOM 1078 CD LYS P 9 -16.541 0.403 -6.482 1.00 0.00 C ATOM 1079 CE LYS P 9 -15.790 1.278 -7.488 1.00 0.00 C ATOM 1080 NZ LYS P 9 -16.771 1.994 -8.354 1.00 0.00 N ATOM 0 H LYS P 9 -17.684 3.103 -2.954 1.00 0.00 H new ATOM 0 HA LYS P 9 -19.333 1.957 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -17.127 -0.151 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -18.535 -0.306 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -17.929 1.949 -5.887 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -16.446 1.927 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -15.853 -0.299 -6.010 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -17.299 -0.189 -6.994 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -15.160 1.996 -6.963 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -15.130 0.663 -8.100 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -16.269 2.453 -9.141 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -17.461 1.314 -8.733 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -17.268 2.715 -7.793 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.356 -1.045 -0.232 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.757 4.656 -5.647 1.00 12.50 ZN