USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 492 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.102 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.14 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.528 K(o=-0.53,f=-1.1) USER MOD Single : A 31 ASN : amide:sc= 0.172 X(o=0.17,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.027 USER MOD Single : A 38 THR OG1 : rot 122:sc= 1.4 USER MOD Single : A 46 SER OG : rot 160:sc= -0.143 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot -90:sc= -0.0655 USER MOD Single : A 54 LYS NZ :NH3+ -139:sc= -0.782 (180deg=-2.51!) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0106 X(o=-0.011,f=-0.28) USER MOD Single : A 58 THR OG1 : rot -169:sc= -1.35 USER MOD Single : A 61 THR OG1 : rot 150:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.08) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -1.05 K(o=-1,f=-2.3!) USER MOD Single : A 68 HIS : no HD1:sc= -2.17 X(o=-2.2,f=-2.4!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.860 -3.941 24.446 1.00 0.00 N ATOM 2 CA GLY A 1 -23.389 -5.165 23.823 1.00 0.00 C ATOM 3 C GLY A 1 -22.877 -4.939 22.414 1.00 0.00 C ATOM 4 O GLY A 1 -22.837 -3.805 21.936 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.274 -3.727 25.278 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.793 -3.157 23.766 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.850 -4.060 24.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.593 -5.595 24.431 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.200 -5.892 23.799 1.00 0.00 H new ATOM 8 N SER A 2 -22.483 -6.020 21.749 1.00 0.00 N ATOM 9 CA SER A 2 -21.966 -5.933 20.388 1.00 0.00 C ATOM 10 C SER A 2 -22.392 -7.146 19.567 1.00 0.00 C ATOM 11 O SER A 2 -22.703 -8.203 20.116 1.00 0.00 O ATOM 12 CB SER A 2 -20.440 -5.826 20.406 1.00 0.00 C ATOM 13 OG SER A 2 -20.019 -4.659 21.092 1.00 0.00 O ATOM 0 H SER A 2 -22.512 -6.966 22.130 1.00 0.00 H new ATOM 0 HA SER A 2 -22.381 -5.038 19.924 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.016 -6.707 20.887 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.061 -5.808 19.384 1.00 0.00 H new ATOM 0 HG SER A 2 -19.040 -4.614 21.091 1.00 0.00 H new ATOM 19 N SER A 3 -22.404 -6.985 18.248 1.00 0.00 N ATOM 20 CA SER A 3 -22.795 -8.065 17.349 1.00 0.00 C ATOM 21 C SER A 3 -21.747 -8.273 16.260 1.00 0.00 C ATOM 22 O SER A 3 -20.876 -7.429 16.052 1.00 0.00 O ATOM 23 CB SER A 3 -24.153 -7.761 16.714 1.00 0.00 C ATOM 24 OG SER A 3 -24.580 -8.830 15.886 1.00 0.00 O ATOM 0 H SER A 3 -22.147 -6.117 17.778 1.00 0.00 H new ATOM 0 HA SER A 3 -22.872 -8.981 17.934 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.892 -7.585 17.496 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.086 -6.846 16.126 1.00 0.00 H new ATOM 0 HG SER A 3 -25.451 -8.612 15.493 1.00 0.00 H new ATOM 30 N GLY A 4 -21.838 -9.404 15.568 1.00 0.00 N ATOM 31 CA GLY A 4 -20.892 -9.704 14.509 1.00 0.00 C ATOM 32 C GLY A 4 -21.535 -9.692 13.136 1.00 0.00 C ATOM 33 O GLY A 4 -22.753 -9.824 13.013 1.00 0.00 O ATOM 0 H GLY A 4 -22.550 -10.118 15.722 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.081 -8.976 14.533 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.447 -10.683 14.690 1.00 0.00 H new ATOM 37 N SER A 5 -20.716 -9.531 12.102 1.00 0.00 N ATOM 38 CA SER A 5 -21.213 -9.497 10.731 1.00 0.00 C ATOM 39 C SER A 5 -21.630 -10.890 10.270 1.00 0.00 C ATOM 40 O SER A 5 -21.124 -11.897 10.764 1.00 0.00 O ATOM 41 CB SER A 5 -20.143 -8.935 9.793 1.00 0.00 C ATOM 42 OG SER A 5 -20.729 -8.375 8.630 1.00 0.00 O ATOM 0 H SER A 5 -19.705 -9.422 12.187 1.00 0.00 H new ATOM 0 HA SER A 5 -22.088 -8.848 10.703 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.561 -8.174 10.314 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.450 -9.727 9.510 1.00 0.00 H new ATOM 0 HG SER A 5 -20.025 -8.021 8.047 1.00 0.00 H new ATOM 48 N SER A 6 -22.557 -10.938 9.318 1.00 0.00 N ATOM 49 CA SER A 6 -23.046 -12.206 8.791 1.00 0.00 C ATOM 50 C SER A 6 -21.956 -12.922 8.000 1.00 0.00 C ATOM 51 O SER A 6 -21.101 -12.287 7.384 1.00 0.00 O ATOM 52 CB SER A 6 -24.270 -11.975 7.902 1.00 0.00 C ATOM 53 OG SER A 6 -24.724 -13.191 7.333 1.00 0.00 O ATOM 0 H SER A 6 -22.984 -10.113 8.896 1.00 0.00 H new ATOM 0 HA SER A 6 -23.332 -12.836 9.634 1.00 0.00 H new ATOM 0 HB2 SER A 6 -25.070 -11.524 8.489 1.00 0.00 H new ATOM 0 HB3 SER A 6 -24.020 -11.270 7.109 1.00 0.00 H new ATOM 0 HG SER A 6 -25.508 -13.017 6.771 1.00 0.00 H new ATOM 59 N GLY A 7 -21.994 -14.251 8.021 1.00 0.00 N ATOM 60 CA GLY A 7 -21.005 -15.033 7.303 1.00 0.00 C ATOM 61 C GLY A 7 -20.949 -14.685 5.829 1.00 0.00 C ATOM 62 O GLY A 7 -21.674 -13.805 5.363 1.00 0.00 O ATOM 0 H GLY A 7 -22.692 -14.800 8.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.024 -14.870 7.749 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.234 -16.093 7.414 1.00 0.00 H new ATOM 66 N THR A 8 -20.086 -15.376 5.091 1.00 0.00 N ATOM 67 CA THR A 8 -19.936 -15.133 3.662 1.00 0.00 C ATOM 68 C THR A 8 -20.218 -16.397 2.857 1.00 0.00 C ATOM 69 O THR A 8 -20.158 -17.507 3.384 1.00 0.00 O ATOM 70 CB THR A 8 -18.521 -14.627 3.323 1.00 0.00 C ATOM 71 OG1 THR A 8 -18.130 -13.609 4.251 1.00 0.00 O ATOM 72 CG2 THR A 8 -18.468 -14.077 1.906 1.00 0.00 C ATOM 0 H THR A 8 -19.480 -16.109 5.460 1.00 0.00 H new ATOM 0 HA THR A 8 -20.662 -14.365 3.394 1.00 0.00 H new ATOM 0 HB THR A 8 -17.831 -15.468 3.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.229 -13.294 4.030 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.459 -13.726 1.690 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.738 -14.863 1.200 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.169 -13.248 1.811 1.00 0.00 H new ATOM 80 N GLY A 9 -20.525 -16.221 1.575 1.00 0.00 N ATOM 81 CA GLY A 9 -20.811 -17.357 0.718 1.00 0.00 C ATOM 82 C GLY A 9 -19.605 -17.789 -0.092 1.00 0.00 C ATOM 83 O GLY A 9 -19.198 -18.950 -0.042 1.00 0.00 O ATOM 0 H GLY A 9 -20.581 -15.312 1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.153 -18.192 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -21.627 -17.102 0.042 1.00 0.00 H new ATOM 87 N LEU A 10 -19.033 -16.855 -0.844 1.00 0.00 N ATOM 88 CA LEU A 10 -17.867 -17.145 -1.671 1.00 0.00 C ATOM 89 C LEU A 10 -16.588 -17.112 -0.840 1.00 0.00 C ATOM 90 O LEU A 10 -16.421 -16.252 0.025 1.00 0.00 O ATOM 91 CB LEU A 10 -17.769 -16.141 -2.820 1.00 0.00 C ATOM 92 CG LEU A 10 -19.028 -15.970 -3.671 1.00 0.00 C ATOM 93 CD1 LEU A 10 -18.908 -14.741 -4.560 1.00 0.00 C ATOM 94 CD2 LEU A 10 -19.278 -17.214 -4.510 1.00 0.00 C ATOM 0 H LEU A 10 -19.358 -15.890 -0.898 1.00 0.00 H new ATOM 0 HA LEU A 10 -17.985 -18.147 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -17.500 -15.169 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -16.952 -16.446 -3.473 1.00 0.00 H new ATOM 0 HG LEU A 10 -19.878 -15.830 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -19.813 -14.635 -5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -18.777 -13.854 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -18.048 -14.852 -5.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -20.178 -17.074 -5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -18.427 -17.386 -5.169 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -19.409 -18.075 -3.854 1.00 0.00 H new ATOM 106 N ARG A 11 -15.688 -18.052 -1.111 1.00 0.00 N ATOM 107 CA ARG A 11 -14.424 -18.129 -0.389 1.00 0.00 C ATOM 108 C ARG A 11 -13.759 -16.758 -0.309 1.00 0.00 C ATOM 109 O ARG A 11 -13.846 -15.944 -1.229 1.00 0.00 O ATOM 110 CB ARG A 11 -13.483 -19.125 -1.070 1.00 0.00 C ATOM 111 CG ARG A 11 -13.750 -20.572 -0.690 1.00 0.00 C ATOM 112 CD ARG A 11 -14.980 -21.116 -1.398 1.00 0.00 C ATOM 113 NE ARG A 11 -15.058 -22.573 -1.318 1.00 0.00 N ATOM 114 CZ ARG A 11 -16.172 -23.262 -1.540 1.00 0.00 C ATOM 115 NH1 ARG A 11 -17.295 -22.631 -1.855 1.00 0.00 N ATOM 116 NH2 ARG A 11 -16.163 -24.586 -1.448 1.00 0.00 N ATOM 0 H ARG A 11 -15.811 -18.770 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 11 -14.634 -18.472 0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.576 -19.019 -2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.454 -18.874 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.883 -21.182 -0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.887 -20.647 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.876 -20.680 -0.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.961 -20.811 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.211 -23.089 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.305 -21.614 -1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.149 -23.163 -2.025 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.301 -25.075 -1.207 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.018 -25.115 -1.618 1.00 0.00 H new ATOM 130 N PRO A 12 -13.079 -16.494 0.817 1.00 0.00 N ATOM 131 CA PRO A 12 -12.387 -15.223 1.044 1.00 0.00 C ATOM 132 C PRO A 12 -11.161 -15.062 0.151 1.00 0.00 C ATOM 133 O PRO A 12 -10.133 -15.701 0.371 1.00 0.00 O ATOM 134 CB PRO A 12 -11.969 -15.304 2.515 1.00 0.00 C ATOM 135 CG PRO A 12 -11.880 -16.763 2.803 1.00 0.00 C ATOM 136 CD PRO A 12 -12.935 -17.418 1.955 1.00 0.00 C ATOM 0 HA PRO A 12 -13.021 -14.367 0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.013 -14.808 2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.699 -14.817 3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.890 -17.149 2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.050 -16.963 3.861 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.629 -18.412 1.629 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.872 -17.535 2.499 1.00 0.00 H new ATOM 144 N SER A 13 -11.278 -14.204 -0.858 1.00 0.00 N ATOM 145 CA SER A 13 -10.181 -13.963 -1.787 1.00 0.00 C ATOM 146 C SER A 13 -9.329 -12.783 -1.326 1.00 0.00 C ATOM 147 O SER A 13 -9.850 -11.779 -0.841 1.00 0.00 O ATOM 148 CB SER A 13 -10.723 -13.697 -3.192 1.00 0.00 C ATOM 149 OG SER A 13 -9.718 -13.893 -4.172 1.00 0.00 O ATOM 0 H SER A 13 -12.122 -13.665 -1.052 1.00 0.00 H new ATOM 0 HA SER A 13 -9.555 -14.855 -1.810 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.565 -14.360 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.100 -12.676 -3.252 1.00 0.00 H new ATOM 0 HG SER A 13 -10.090 -13.718 -5.062 1.00 0.00 H new ATOM 155 N GLY A 14 -8.015 -12.912 -1.483 1.00 0.00 N ATOM 156 CA GLY A 14 -7.112 -11.851 -1.079 1.00 0.00 C ATOM 157 C GLY A 14 -6.530 -12.079 0.302 1.00 0.00 C ATOM 158 O GLY A 14 -7.154 -11.747 1.310 1.00 0.00 O ATOM 0 H GLY A 14 -7.560 -13.733 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.301 -11.773 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.644 -10.900 -1.093 1.00 0.00 H new ATOM 162 N THR A 15 -5.330 -12.650 0.350 1.00 0.00 N ATOM 163 CA THR A 15 -4.664 -12.925 1.617 1.00 0.00 C ATOM 164 C THR A 15 -3.936 -11.690 2.135 1.00 0.00 C ATOM 165 O THR A 15 -2.763 -11.757 2.501 1.00 0.00 O ATOM 166 CB THR A 15 -3.657 -14.082 1.482 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.223 -15.136 0.695 1.00 0.00 O ATOM 168 CG2 THR A 15 -3.264 -14.619 2.850 1.00 0.00 C ATOM 0 H THR A 15 -4.800 -12.931 -0.475 1.00 0.00 H new ATOM 0 HA THR A 15 -5.440 -13.210 2.327 1.00 0.00 H new ATOM 0 HB THR A 15 -2.763 -13.701 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.575 -15.867 0.613 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.552 -15.436 2.730 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.806 -13.822 3.436 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.152 -14.985 3.366 1.00 0.00 H new ATOM 176 N VAL A 16 -4.640 -10.562 2.164 1.00 0.00 N ATOM 177 CA VAL A 16 -4.061 -9.312 2.640 1.00 0.00 C ATOM 178 C VAL A 16 -4.745 -8.841 3.918 1.00 0.00 C ATOM 179 O VAL A 16 -5.832 -9.305 4.260 1.00 0.00 O ATOM 180 CB VAL A 16 -4.167 -8.204 1.576 1.00 0.00 C ATOM 181 CG1 VAL A 16 -3.427 -8.607 0.309 1.00 0.00 C ATOM 182 CG2 VAL A 16 -5.625 -7.892 1.275 1.00 0.00 C ATOM 0 H VAL A 16 -5.612 -10.489 1.863 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.009 -9.509 2.846 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.700 -7.301 1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.513 -7.812 -0.431 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.375 -8.775 0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.862 -9.523 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.681 -7.107 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.120 -8.789 0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.121 -7.556 2.186 1.00 0.00 H new ATOM 192 N SER A 17 -4.100 -7.915 4.621 1.00 0.00 N ATOM 193 CA SER A 17 -4.644 -7.382 5.865 1.00 0.00 C ATOM 194 C SER A 17 -4.019 -6.031 6.197 1.00 0.00 C ATOM 195 O SER A 17 -2.796 -5.882 6.193 1.00 0.00 O ATOM 196 CB SER A 17 -4.405 -8.365 7.013 1.00 0.00 C ATOM 197 OG SER A 17 -4.520 -7.719 8.269 1.00 0.00 O ATOM 0 H SER A 17 -3.200 -7.518 4.350 1.00 0.00 H new ATOM 0 HA SER A 17 -5.717 -7.243 5.733 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.125 -9.181 6.953 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.413 -8.807 6.917 1.00 0.00 H new ATOM 0 HG SER A 17 -4.365 -8.368 8.986 1.00 0.00 H new ATOM 203 N CYS A 18 -4.866 -5.049 6.485 1.00 0.00 N ATOM 204 CA CYS A 18 -4.398 -3.709 6.820 1.00 0.00 C ATOM 205 C CYS A 18 -4.306 -3.527 8.332 1.00 0.00 C ATOM 206 O CYS A 18 -5.288 -3.668 9.061 1.00 0.00 O ATOM 207 CB CYS A 18 -5.335 -2.656 6.225 1.00 0.00 C ATOM 208 SG CYS A 18 -4.871 -0.939 6.620 1.00 0.00 S ATOM 0 H CYS A 18 -5.880 -5.156 6.493 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.402 -3.582 6.395 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.357 -2.775 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.347 -2.840 6.586 1.00 0.00 H new ATOM 213 N PRO A 19 -3.097 -3.206 8.816 1.00 0.00 N ATOM 214 CA PRO A 19 -2.846 -2.997 10.246 1.00 0.00 C ATOM 215 C PRO A 19 -3.503 -1.724 10.769 1.00 0.00 C ATOM 216 O PRO A 19 -3.628 -1.531 11.979 1.00 0.00 O ATOM 217 CB PRO A 19 -1.322 -2.884 10.326 1.00 0.00 C ATOM 218 CG PRO A 19 -0.905 -2.414 8.975 1.00 0.00 C ATOM 219 CD PRO A 19 -1.881 -3.021 8.006 1.00 0.00 C ATOM 0 HA PRO A 19 -3.260 -3.801 10.855 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.017 -2.181 11.101 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.866 -3.844 10.569 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.924 -1.326 8.917 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.114 -2.728 8.750 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.062 -2.365 7.154 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.516 -3.968 7.608 1.00 0.00 H new ATOM 227 N ILE A 20 -3.920 -0.859 9.851 1.00 0.00 N ATOM 228 CA ILE A 20 -4.565 0.395 10.221 1.00 0.00 C ATOM 229 C ILE A 20 -6.014 0.166 10.637 1.00 0.00 C ATOM 230 O ILE A 20 -6.418 0.525 11.743 1.00 0.00 O ATOM 231 CB ILE A 20 -4.529 1.410 9.063 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.096 1.592 8.560 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.114 2.742 9.508 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.181 2.250 9.568 1.00 0.00 C ATOM 0 H ILE A 20 -3.823 -1.003 8.846 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.007 0.800 11.065 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.135 1.025 8.243 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.687 0.618 8.292 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.112 2.192 7.650 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.082 3.449 8.679 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.148 2.599 9.822 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.532 3.134 10.342 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.182 2.347 9.144 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.566 3.238 9.818 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.134 1.640 10.470 1.00 0.00 H new ATOM 246 N CYS A 21 -6.792 -0.435 9.743 1.00 0.00 N ATOM 247 CA CYS A 21 -8.197 -0.714 10.016 1.00 0.00 C ATOM 248 C CYS A 21 -8.377 -2.135 10.542 1.00 0.00 C ATOM 249 O CYS A 21 -9.342 -2.430 11.246 1.00 0.00 O ATOM 250 CB CYS A 21 -9.033 -0.517 8.750 1.00 0.00 C ATOM 251 SG CYS A 21 -8.359 -1.350 7.277 1.00 0.00 S ATOM 0 H CYS A 21 -6.473 -0.738 8.823 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.538 -0.016 10.781 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.042 -0.886 8.933 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.116 0.550 8.545 1.00 0.00 H new ATOM 256 N MET A 22 -7.440 -3.012 10.194 1.00 0.00 N ATOM 257 CA MET A 22 -7.495 -4.402 10.633 1.00 0.00 C ATOM 258 C MET A 22 -8.734 -5.098 10.080 1.00 0.00 C ATOM 259 O MET A 22 -9.476 -5.744 10.820 1.00 0.00 O ATOM 260 CB MET A 22 -7.492 -4.478 12.161 1.00 0.00 C ATOM 261 CG MET A 22 -6.172 -4.058 12.787 1.00 0.00 C ATOM 262 SD MET A 22 -6.191 -4.168 14.587 1.00 0.00 S ATOM 263 CE MET A 22 -4.529 -3.628 14.977 1.00 0.00 C ATOM 0 H MET A 22 -6.635 -2.785 9.610 1.00 0.00 H new ATOM 0 HA MET A 22 -6.612 -4.913 10.250 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.288 -3.843 12.550 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.721 -5.499 12.466 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.373 -4.688 12.397 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.944 -3.034 12.492 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.386 -3.642 16.058 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.809 -4.298 14.507 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.379 -2.615 14.604 1.00 0.00 H new ATOM 273 N ASP A 23 -8.952 -4.962 8.777 1.00 0.00 N ATOM 274 CA ASP A 23 -10.101 -5.578 8.125 1.00 0.00 C ATOM 275 C ASP A 23 -9.668 -6.373 6.897 1.00 0.00 C ATOM 276 O ASP A 23 -8.573 -6.176 6.372 1.00 0.00 O ATOM 277 CB ASP A 23 -11.121 -4.511 7.724 1.00 0.00 C ATOM 278 CG ASP A 23 -11.859 -3.938 8.917 1.00 0.00 C ATOM 279 OD1 ASP A 23 -11.189 -3.532 9.890 1.00 0.00 O ATOM 280 OD2 ASP A 23 -13.107 -3.895 8.879 1.00 0.00 O ATOM 0 H ASP A 23 -8.347 -4.430 8.151 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.565 -6.264 8.834 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.611 -3.706 7.195 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.841 -4.944 7.029 1.00 0.00 H new ATOM 285 N GLY A 24 -10.536 -7.273 6.444 1.00 0.00 N ATOM 286 CA GLY A 24 -10.224 -8.085 5.282 1.00 0.00 C ATOM 287 C GLY A 24 -10.093 -7.260 4.017 1.00 0.00 C ATOM 288 O GLY A 24 -10.001 -6.033 4.074 1.00 0.00 O ATOM 0 H GLY A 24 -11.449 -7.454 6.861 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.293 -8.624 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.005 -8.833 5.145 1.00 0.00 H new ATOM 292 N TYR A 25 -10.082 -7.933 2.872 1.00 0.00 N ATOM 293 CA TYR A 25 -9.956 -7.255 1.588 1.00 0.00 C ATOM 294 C TYR A 25 -11.328 -6.907 1.019 1.00 0.00 C ATOM 295 O TYR A 25 -11.533 -5.816 0.486 1.00 0.00 O ATOM 296 CB TYR A 25 -9.189 -8.132 0.597 1.00 0.00 C ATOM 297 CG TYR A 25 -9.286 -7.656 -0.835 1.00 0.00 C ATOM 298 CD1 TYR A 25 -10.475 -7.766 -1.545 1.00 0.00 C ATOM 299 CD2 TYR A 25 -8.189 -7.095 -1.477 1.00 0.00 C ATOM 300 CE1 TYR A 25 -10.568 -7.333 -2.854 1.00 0.00 C ATOM 301 CE2 TYR A 25 -8.274 -6.658 -2.785 1.00 0.00 C ATOM 302 CZ TYR A 25 -9.465 -6.780 -3.469 1.00 0.00 C ATOM 303 OH TYR A 25 -9.554 -6.346 -4.772 1.00 0.00 O ATOM 0 H TYR A 25 -10.159 -8.948 2.807 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.403 -6.329 1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.140 -8.164 0.890 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.568 -9.152 0.658 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.341 -8.197 -1.066 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.254 -6.999 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.500 -7.427 -3.392 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.412 -6.223 -3.269 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.689 -5.982 -5.055 1.00 0.00 H new ATOM 313 N SER A 26 -12.266 -7.842 1.138 1.00 0.00 N ATOM 314 CA SER A 26 -13.619 -7.636 0.634 1.00 0.00 C ATOM 315 C SER A 26 -14.246 -6.392 1.254 1.00 0.00 C ATOM 316 O SER A 26 -14.887 -5.598 0.565 1.00 0.00 O ATOM 317 CB SER A 26 -14.487 -8.861 0.930 1.00 0.00 C ATOM 318 OG SER A 26 -15.686 -8.830 0.175 1.00 0.00 O ATOM 0 H SER A 26 -12.114 -8.749 1.579 1.00 0.00 H new ATOM 0 HA SER A 26 -13.561 -7.492 -0.445 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.931 -9.769 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.724 -8.895 1.993 1.00 0.00 H new ATOM 0 HG SER A 26 -16.223 -9.624 0.381 1.00 0.00 H new ATOM 324 N GLU A 27 -14.057 -6.229 2.560 1.00 0.00 N ATOM 325 CA GLU A 27 -14.605 -5.081 3.273 1.00 0.00 C ATOM 326 C GLU A 27 -14.027 -3.777 2.731 1.00 0.00 C ATOM 327 O GLU A 27 -14.767 -2.861 2.369 1.00 0.00 O ATOM 328 CB GLU A 27 -14.315 -5.197 4.771 1.00 0.00 C ATOM 329 CG GLU A 27 -14.959 -6.409 5.423 1.00 0.00 C ATOM 330 CD GLU A 27 -14.671 -6.494 6.909 1.00 0.00 C ATOM 331 OE1 GLU A 27 -15.233 -5.678 7.670 1.00 0.00 O ATOM 332 OE2 GLU A 27 -13.883 -7.375 7.312 1.00 0.00 O ATOM 0 H GLU A 27 -13.529 -6.877 3.145 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.684 -5.071 3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.236 -5.244 4.921 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.667 -4.295 5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -16.037 -6.371 5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.598 -7.314 4.934 1.00 0.00 H new ATOM 339 N ILE A 28 -12.702 -3.700 2.680 1.00 0.00 N ATOM 340 CA ILE A 28 -12.025 -2.509 2.183 1.00 0.00 C ATOM 341 C ILE A 28 -12.598 -2.072 0.839 1.00 0.00 C ATOM 342 O ILE A 28 -13.143 -0.975 0.712 1.00 0.00 O ATOM 343 CB ILE A 28 -10.510 -2.745 2.030 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.874 -3.017 3.395 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.853 -1.547 1.361 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.541 -3.726 3.309 1.00 0.00 C ATOM 0 H ILE A 28 -12.076 -4.448 2.977 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.189 -1.722 2.919 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.354 -3.619 1.398 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.740 -2.071 3.920 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.559 -3.619 3.993 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.783 -1.728 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.290 -1.396 0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.014 -0.657 1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.149 -3.886 4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.672 -4.688 2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.840 -3.116 2.739 1.00 0.00 H new ATOM 358 N VAL A 29 -12.472 -2.938 -0.162 1.00 0.00 N ATOM 359 CA VAL A 29 -12.981 -2.642 -1.496 1.00 0.00 C ATOM 360 C VAL A 29 -14.474 -2.339 -1.461 1.00 0.00 C ATOM 361 O VAL A 29 -14.971 -1.529 -2.243 1.00 0.00 O ATOM 362 CB VAL A 29 -12.728 -3.813 -2.465 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.249 -3.919 -2.800 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.244 -5.116 -1.871 1.00 0.00 C ATOM 0 H VAL A 29 -12.022 -3.849 -0.074 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.444 -1.763 -1.852 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.272 -3.621 -3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.090 -4.752 -3.485 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.915 -2.994 -3.269 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.680 -4.088 -1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.057 -5.933 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.729 -5.316 -0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.315 -5.033 -1.688 1.00 0.00 H new ATOM 374 N GLN A 30 -15.184 -2.995 -0.548 1.00 0.00 N ATOM 375 CA GLN A 30 -16.622 -2.795 -0.412 1.00 0.00 C ATOM 376 C GLN A 30 -16.937 -1.354 -0.024 1.00 0.00 C ATOM 377 O GLN A 30 -17.667 -0.657 -0.728 1.00 0.00 O ATOM 378 CB GLN A 30 -17.194 -3.753 0.634 1.00 0.00 C ATOM 379 CG GLN A 30 -17.677 -5.072 0.052 1.00 0.00 C ATOM 380 CD GLN A 30 -18.784 -4.889 -0.968 1.00 0.00 C ATOM 381 OE1 GLN A 30 -18.524 -4.691 -2.155 1.00 0.00 O ATOM 382 NE2 GLN A 30 -20.029 -4.953 -0.508 1.00 0.00 N ATOM 0 H GLN A 30 -14.787 -3.668 0.107 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.085 -3.002 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.431 -3.955 1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.024 -3.266 1.146 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -16.838 -5.587 -0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.034 -5.712 0.859 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.198 -5.119 0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.815 -4.836 -1.147 1.00 0.00 H new ATOM 391 N ASN A 31 -16.382 -0.914 1.101 1.00 0.00 N ATOM 392 CA ASN A 31 -16.604 0.445 1.582 1.00 0.00 C ATOM 393 C ASN A 31 -16.347 1.463 0.476 1.00 0.00 C ATOM 394 O ASN A 31 -17.133 2.388 0.274 1.00 0.00 O ATOM 395 CB ASN A 31 -15.700 0.737 2.781 1.00 0.00 C ATOM 396 CG ASN A 31 -16.303 0.264 4.090 1.00 0.00 C ATOM 397 OD1 ASN A 31 -16.688 1.071 4.936 1.00 0.00 O ATOM 398 ND2 ASN A 31 -16.389 -1.050 4.261 1.00 0.00 N ATOM 0 H ASN A 31 -15.776 -1.478 1.696 1.00 0.00 H new ATOM 0 HA ASN A 31 -17.646 0.529 1.892 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -14.736 0.251 2.632 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -15.511 1.809 2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -16.787 -1.427 5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -16.057 -1.682 3.532 1.00 0.00 H new ATOM 405 N GLY A 32 -15.239 1.286 -0.238 1.00 0.00 N ATOM 406 CA GLY A 32 -14.898 2.196 -1.315 1.00 0.00 C ATOM 407 C GLY A 32 -13.472 2.702 -1.217 1.00 0.00 C ATOM 408 O GLY A 32 -13.215 3.893 -1.395 1.00 0.00 O ATOM 0 H GLY A 32 -14.572 0.529 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.036 1.691 -2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.583 3.044 -1.301 1.00 0.00 H new ATOM 412 N ARG A 33 -12.543 1.796 -0.931 1.00 0.00 N ATOM 413 CA ARG A 33 -11.136 2.157 -0.806 1.00 0.00 C ATOM 414 C ARG A 33 -10.271 1.298 -1.724 1.00 0.00 C ATOM 415 O ARG A 33 -10.641 0.177 -2.074 1.00 0.00 O ATOM 416 CB ARG A 33 -10.674 2.000 0.643 1.00 0.00 C ATOM 417 CG ARG A 33 -10.919 3.233 1.498 1.00 0.00 C ATOM 418 CD ARG A 33 -10.567 2.979 2.956 1.00 0.00 C ATOM 419 NE ARG A 33 -11.516 2.073 3.598 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.592 1.900 4.913 1.00 0.00 C ATOM 421 NH1 ARG A 33 -10.781 2.569 5.721 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.482 1.058 5.422 1.00 0.00 N ATOM 0 H ARG A 33 -12.739 0.806 -0.781 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.026 3.200 -1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.190 1.150 1.090 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.609 1.767 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.325 4.064 1.119 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.965 3.528 1.421 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.564 2.557 3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.549 3.926 3.495 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.155 1.544 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.097 3.218 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.842 2.434 6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.109 0.543 4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.540 0.926 6.432 1.00 0.00 H new ATOM 436 N LEU A 34 -9.117 1.831 -2.110 1.00 0.00 N ATOM 437 CA LEU A 34 -8.198 1.114 -2.987 1.00 0.00 C ATOM 438 C LEU A 34 -7.104 0.421 -2.180 1.00 0.00 C ATOM 439 O LEU A 34 -6.586 0.978 -1.212 1.00 0.00 O ATOM 440 CB LEU A 34 -7.570 2.076 -3.997 1.00 0.00 C ATOM 441 CG LEU A 34 -7.198 1.476 -5.353 1.00 0.00 C ATOM 442 CD1 LEU A 34 -6.095 0.441 -5.194 1.00 0.00 C ATOM 443 CD2 LEU A 34 -8.419 0.858 -6.017 1.00 0.00 C ATOM 0 H LEU A 34 -8.795 2.757 -1.829 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.766 0.354 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.264 2.899 -4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.671 2.503 -3.552 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.828 2.277 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.843 0.025 -6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.212 0.913 -4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.438 -0.358 -4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.135 0.436 -6.981 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.820 0.070 -5.380 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.179 1.625 -6.167 1.00 0.00 H new ATOM 455 N ILE A 35 -6.757 -0.795 -2.587 1.00 0.00 N ATOM 456 CA ILE A 35 -5.723 -1.562 -1.904 1.00 0.00 C ATOM 457 C ILE A 35 -4.331 -1.093 -2.312 1.00 0.00 C ATOM 458 O ILE A 35 -3.874 -1.361 -3.424 1.00 0.00 O ATOM 459 CB ILE A 35 -5.851 -3.069 -2.200 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.210 -3.589 -1.726 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.721 -3.838 -1.533 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.379 -3.555 -0.223 1.00 0.00 C ATOM 0 H ILE A 35 -7.177 -1.270 -3.386 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.862 -1.396 -0.836 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.780 -3.221 -3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.998 -2.993 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.340 -4.613 -2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.826 -4.901 -1.751 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.764 -3.482 -1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.763 -3.683 -0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.365 -3.938 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.613 -4.174 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.281 -2.529 0.131 1.00 0.00 H new ATOM 474 N VAL A 36 -3.659 -0.392 -1.405 1.00 0.00 N ATOM 475 CA VAL A 36 -2.317 0.113 -1.668 1.00 0.00 C ATOM 476 C VAL A 36 -1.269 -0.686 -0.902 1.00 0.00 C ATOM 477 O VAL A 36 -1.602 -1.507 -0.047 1.00 0.00 O ATOM 478 CB VAL A 36 -2.192 1.600 -1.287 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.064 2.458 -2.191 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.558 1.808 0.175 1.00 0.00 C ATOM 0 H VAL A 36 -4.022 -0.161 -0.480 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.142 0.004 -2.738 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.155 1.907 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.963 3.505 -1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.750 2.331 -3.227 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.105 2.153 -2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.464 2.864 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.586 1.485 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.887 1.224 0.805 1.00 0.00 H new ATOM 490 N SER A 37 0.000 -0.440 -1.214 1.00 0.00 N ATOM 491 CA SER A 37 1.098 -1.140 -0.558 1.00 0.00 C ATOM 492 C SER A 37 2.356 -0.277 -0.535 1.00 0.00 C ATOM 493 O SER A 37 2.546 0.587 -1.392 1.00 0.00 O ATOM 494 CB SER A 37 1.386 -2.463 -1.270 1.00 0.00 C ATOM 495 OG SER A 37 2.638 -2.994 -0.871 1.00 0.00 O ATOM 0 H SER A 37 0.293 0.239 -1.917 1.00 0.00 H new ATOM 0 HA SER A 37 0.801 -1.347 0.470 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.596 -3.180 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.380 -2.308 -2.349 1.00 0.00 H new ATOM 0 HG SER A 37 2.798 -3.840 -1.339 1.00 0.00 H new ATOM 501 N THR A 38 3.213 -0.516 0.452 1.00 0.00 N ATOM 502 CA THR A 38 4.452 0.238 0.589 1.00 0.00 C ATOM 503 C THR A 38 5.658 -0.611 0.205 1.00 0.00 C ATOM 504 O THR A 38 5.549 -1.827 0.055 1.00 0.00 O ATOM 505 CB THR A 38 4.640 0.755 2.028 1.00 0.00 C ATOM 506 OG1 THR A 38 4.689 -0.346 2.941 1.00 0.00 O ATOM 507 CG2 THR A 38 3.507 1.693 2.417 1.00 0.00 C ATOM 0 H THR A 38 3.071 -1.227 1.169 1.00 0.00 H new ATOM 0 HA THR A 38 4.380 1.089 -0.088 1.00 0.00 H new ATOM 0 HB THR A 38 5.579 1.306 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.537 -0.327 3.431 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.661 2.046 3.437 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.490 2.545 1.737 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.557 1.161 2.356 1.00 0.00 H new ATOM 515 N GLU A 39 6.808 0.039 0.048 1.00 0.00 N ATOM 516 CA GLU A 39 8.035 -0.659 -0.319 1.00 0.00 C ATOM 517 C GLU A 39 8.525 -1.537 0.829 1.00 0.00 C ATOM 518 O GLU A 39 8.801 -2.723 0.645 1.00 0.00 O ATOM 519 CB GLU A 39 9.122 0.345 -0.709 1.00 0.00 C ATOM 520 CG GLU A 39 9.432 1.359 0.379 1.00 0.00 C ATOM 521 CD GLU A 39 10.285 2.509 -0.121 1.00 0.00 C ATOM 522 OE1 GLU A 39 11.354 2.241 -0.709 1.00 0.00 O ATOM 523 OE2 GLU A 39 9.885 3.675 0.076 1.00 0.00 O ATOM 0 H GLU A 39 6.915 1.046 0.169 1.00 0.00 H new ATOM 0 HA GLU A 39 7.818 -1.298 -1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.034 -0.198 -0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.810 0.874 -1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.498 1.752 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.947 0.860 1.200 1.00 0.00 H new ATOM 530 N CYS A 40 8.633 -0.945 2.014 1.00 0.00 N ATOM 531 CA CYS A 40 9.091 -1.670 3.192 1.00 0.00 C ATOM 532 C CYS A 40 8.568 -3.104 3.187 1.00 0.00 C ATOM 533 O CYS A 40 9.286 -4.040 3.535 1.00 0.00 O ATOM 534 CB CYS A 40 8.637 -0.955 4.466 1.00 0.00 C ATOM 535 SG CYS A 40 6.871 -1.173 4.852 1.00 0.00 S ATOM 0 H CYS A 40 8.409 0.036 2.183 1.00 0.00 H new ATOM 0 HA CYS A 40 10.180 -1.699 3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.229 -1.320 5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.847 0.110 4.367 1.00 0.00 H new ATOM 540 N GLY A 41 7.310 -3.267 2.788 1.00 0.00 N ATOM 541 CA GLY A 41 6.711 -4.588 2.745 1.00 0.00 C ATOM 542 C GLY A 41 5.468 -4.690 3.607 1.00 0.00 C ATOM 543 O GLY A 41 5.273 -5.679 4.314 1.00 0.00 O ATOM 0 H GLY A 41 6.695 -2.508 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.456 -4.834 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.441 -5.326 3.077 1.00 0.00 H new ATOM 547 N HIS A 42 4.625 -3.664 3.551 1.00 0.00 N ATOM 548 CA HIS A 42 3.395 -3.642 4.334 1.00 0.00 C ATOM 549 C HIS A 42 2.212 -3.205 3.475 1.00 0.00 C ATOM 550 O HIS A 42 2.326 -2.286 2.664 1.00 0.00 O ATOM 551 CB HIS A 42 3.544 -2.703 5.532 1.00 0.00 C ATOM 552 CG HIS A 42 4.164 -3.355 6.730 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.275 -2.850 7.371 1.00 0.00 N ATOM 554 CD2 HIS A 42 3.820 -4.477 7.404 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.589 -3.634 8.387 1.00 0.00 C ATOM 556 NE2 HIS A 42 4.721 -4.629 8.429 1.00 0.00 N ATOM 0 H HIS A 42 4.771 -2.837 2.972 1.00 0.00 H new ATOM 0 HA HIS A 42 3.206 -4.653 4.695 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.152 -1.847 5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.562 -2.318 5.806 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.991 -5.131 7.178 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.415 -3.487 9.067 1.00 0.00 H new ATOM 0 HE2 HIS A 42 4.720 -5.387 9.112 1.00 0.00 H new ATOM 564 N VAL A 43 1.075 -3.869 3.659 1.00 0.00 N ATOM 565 CA VAL A 43 -0.129 -3.549 2.902 1.00 0.00 C ATOM 566 C VAL A 43 -0.998 -2.544 3.650 1.00 0.00 C ATOM 567 O VAL A 43 -1.194 -2.656 4.860 1.00 0.00 O ATOM 568 CB VAL A 43 -0.960 -4.813 2.610 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.167 -4.471 1.749 1.00 0.00 C ATOM 570 CG2 VAL A 43 -0.100 -5.872 1.938 1.00 0.00 C ATOM 0 H VAL A 43 0.963 -4.632 4.326 1.00 0.00 H new ATOM 0 HA VAL A 43 0.197 -3.111 1.959 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.320 -5.216 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.742 -5.376 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.794 -3.749 2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.831 -4.043 0.805 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.703 -6.758 1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.291 -5.481 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.729 -6.137 2.594 1.00 0.00 H new ATOM 580 N PHE A 44 -1.518 -1.562 2.921 1.00 0.00 N ATOM 581 CA PHE A 44 -2.366 -0.536 3.515 1.00 0.00 C ATOM 582 C PHE A 44 -3.490 -0.140 2.562 1.00 0.00 C ATOM 583 O PHE A 44 -3.475 -0.498 1.384 1.00 0.00 O ATOM 584 CB PHE A 44 -1.534 0.695 3.881 1.00 0.00 C ATOM 585 CG PHE A 44 -0.439 0.407 4.867 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.691 0.432 6.229 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.843 0.111 4.432 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.316 0.168 7.139 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.854 -0.154 5.337 1.00 0.00 C ATOM 590 CZ PHE A 44 1.589 -0.127 6.692 1.00 0.00 C ATOM 0 H PHE A 44 -1.367 -1.455 1.918 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.810 -0.948 4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.095 1.110 2.974 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.193 1.459 4.294 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.685 0.660 6.584 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.055 0.087 3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.107 0.192 8.198 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.849 -0.382 4.985 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.376 -0.336 7.401 1.00 0.00 H new ATOM 600 N CYS A 45 -4.464 0.601 3.080 1.00 0.00 N ATOM 601 CA CYS A 45 -5.596 1.046 2.277 1.00 0.00 C ATOM 602 C CYS A 45 -5.351 2.444 1.718 1.00 0.00 C ATOM 603 O CYS A 45 -4.465 3.163 2.182 1.00 0.00 O ATOM 604 CB CYS A 45 -6.877 1.037 3.114 1.00 0.00 C ATOM 605 SG CYS A 45 -7.202 -0.544 3.959 1.00 0.00 S ATOM 0 H CYS A 45 -4.492 0.906 4.053 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.710 0.355 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.817 1.830 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.723 1.272 2.467 1.00 0.00 H new ATOM 610 N SER A 46 -6.141 2.824 0.719 1.00 0.00 N ATOM 611 CA SER A 46 -6.008 4.134 0.094 1.00 0.00 C ATOM 612 C SER A 46 -6.025 5.241 1.144 1.00 0.00 C ATOM 613 O SER A 46 -5.089 6.035 1.238 1.00 0.00 O ATOM 614 CB SER A 46 -7.135 4.358 -0.917 1.00 0.00 C ATOM 615 OG SER A 46 -8.404 4.174 -0.314 1.00 0.00 O ATOM 0 H SER A 46 -6.880 2.242 0.325 1.00 0.00 H new ATOM 0 HA SER A 46 -5.051 4.165 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.066 5.366 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.022 3.667 -1.752 1.00 0.00 H new ATOM 0 HG SER A 46 -9.090 4.619 -0.854 1.00 0.00 H new ATOM 621 N GLN A 47 -7.096 5.286 1.930 1.00 0.00 N ATOM 622 CA GLN A 47 -7.235 6.295 2.973 1.00 0.00 C ATOM 623 C GLN A 47 -6.248 6.045 4.108 1.00 0.00 C ATOM 624 O GLN A 47 -5.371 6.868 4.376 1.00 0.00 O ATOM 625 CB GLN A 47 -8.664 6.303 3.517 1.00 0.00 C ATOM 626 CG GLN A 47 -9.091 7.646 4.088 1.00 0.00 C ATOM 627 CD GLN A 47 -10.381 7.560 4.879 1.00 0.00 C ATOM 628 OE1 GLN A 47 -11.472 7.525 4.309 1.00 0.00 O ATOM 629 NE2 GLN A 47 -10.264 7.526 6.202 1.00 0.00 N ATOM 0 H GLN A 47 -7.879 4.636 1.864 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.016 7.268 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.350 6.023 2.717 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.753 5.543 4.293 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.300 8.031 4.731 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.215 8.360 3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.340 7.557 6.633 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.098 7.469 6.786 1.00 0.00 H new ATOM 638 N CYS A 48 -6.395 4.905 4.774 1.00 0.00 N ATOM 639 CA CYS A 48 -5.517 4.546 5.881 1.00 0.00 C ATOM 640 C CYS A 48 -4.099 5.052 5.637 1.00 0.00 C ATOM 641 O CYS A 48 -3.622 5.954 6.327 1.00 0.00 O ATOM 642 CB CYS A 48 -5.503 3.029 6.077 1.00 0.00 C ATOM 643 SG CYS A 48 -7.140 2.307 6.417 1.00 0.00 S ATOM 0 H CYS A 48 -7.115 4.213 4.566 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.901 5.019 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.091 2.562 5.183 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.833 2.786 6.901 1.00 0.00 H new ATOM 648 N LEU A 49 -3.429 4.466 4.651 1.00 0.00 N ATOM 649 CA LEU A 49 -2.065 4.857 4.314 1.00 0.00 C ATOM 650 C LEU A 49 -1.957 6.369 4.147 1.00 0.00 C ATOM 651 O LEU A 49 -1.249 7.038 4.900 1.00 0.00 O ATOM 652 CB LEU A 49 -1.615 4.158 3.030 1.00 0.00 C ATOM 653 CG LEU A 49 -0.115 4.192 2.737 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.669 3.591 3.894 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.193 3.454 1.443 1.00 0.00 C ATOM 0 H LEU A 49 -3.808 3.718 4.071 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.414 4.553 5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.932 3.116 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.139 4.613 2.190 1.00 0.00 H new ATOM 0 HG LEU A 49 0.189 5.232 2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.735 3.624 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.473 4.162 4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.362 2.556 4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.265 3.489 1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.126 2.416 1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.339 3.928 0.618 1.00 0.00 H new ATOM 667 N ARG A 50 -2.666 6.902 3.158 1.00 0.00 N ATOM 668 CA ARG A 50 -2.651 8.336 2.893 1.00 0.00 C ATOM 669 C ARG A 50 -2.637 9.129 4.196 1.00 0.00 C ATOM 670 O ARG A 50 -1.888 10.096 4.339 1.00 0.00 O ATOM 671 CB ARG A 50 -3.867 8.734 2.054 1.00 0.00 C ATOM 672 CG ARG A 50 -3.679 8.506 0.563 1.00 0.00 C ATOM 673 CD ARG A 50 -4.995 8.626 -0.189 1.00 0.00 C ATOM 674 NE ARG A 50 -4.823 8.440 -1.627 1.00 0.00 N ATOM 675 CZ ARG A 50 -4.408 9.400 -2.447 1.00 0.00 C ATOM 676 NH1 ARG A 50 -4.124 10.605 -1.973 1.00 0.00 N ATOM 677 NH2 ARG A 50 -4.276 9.154 -3.744 1.00 0.00 N ATOM 0 H ARG A 50 -3.258 6.363 2.527 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.743 8.568 2.337 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.733 8.166 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.088 9.787 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.967 9.231 0.170 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.252 7.517 0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.698 7.885 0.191 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.432 9.606 -0.000 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.033 7.524 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.224 10.798 -0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.806 11.340 -2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.493 8.228 -4.112 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.957 9.891 -4.373 1.00 0.00 H new ATOM 691 N ASP A 51 -3.471 8.715 5.144 1.00 0.00 N ATOM 692 CA ASP A 51 -3.555 9.386 6.436 1.00 0.00 C ATOM 693 C ASP A 51 -2.209 9.354 7.153 1.00 0.00 C ATOM 694 O ASP A 51 -1.763 10.361 7.703 1.00 0.00 O ATOM 695 CB ASP A 51 -4.626 8.729 7.307 1.00 0.00 C ATOM 696 CG ASP A 51 -4.989 9.573 8.514 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.769 10.534 8.352 1.00 0.00 O ATOM 698 OD2 ASP A 51 -4.492 9.273 9.619 1.00 0.00 O ATOM 0 H ASP A 51 -4.099 7.918 5.042 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.829 10.426 6.260 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.520 8.553 6.708 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.270 7.755 7.642 1.00 0.00 H new ATOM 703 N SER A 52 -1.567 8.190 7.144 1.00 0.00 N ATOM 704 CA SER A 52 -0.274 8.025 7.798 1.00 0.00 C ATOM 705 C SER A 52 0.777 8.928 7.159 1.00 0.00 C ATOM 706 O SER A 52 1.675 9.432 7.836 1.00 0.00 O ATOM 707 CB SER A 52 0.178 6.565 7.722 1.00 0.00 C ATOM 708 OG SER A 52 1.458 6.396 8.306 1.00 0.00 O ATOM 0 H SER A 52 -1.921 7.347 6.691 1.00 0.00 H new ATOM 0 HA SER A 52 -0.385 8.309 8.844 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.545 5.930 8.234 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.204 6.243 6.681 1.00 0.00 H new ATOM 0 HG SER A 52 2.149 6.520 7.622 1.00 0.00 H new ATOM 714 N LEU A 53 0.659 9.130 5.852 1.00 0.00 N ATOM 715 CA LEU A 53 1.598 9.972 5.119 1.00 0.00 C ATOM 716 C LEU A 53 1.431 11.438 5.508 1.00 0.00 C ATOM 717 O LEU A 53 2.413 12.154 5.708 1.00 0.00 O ATOM 718 CB LEU A 53 1.394 9.806 3.612 1.00 0.00 C ATOM 719 CG LEU A 53 2.163 8.660 2.954 1.00 0.00 C ATOM 720 CD1 LEU A 53 3.580 8.584 3.500 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.436 7.340 3.165 1.00 0.00 C ATOM 0 H LEU A 53 -0.078 8.722 5.277 1.00 0.00 H new ATOM 0 HA LEU A 53 2.609 9.658 5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.331 9.659 3.423 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.679 10.737 3.122 1.00 0.00 H new ATOM 0 HG LEU A 53 2.219 8.854 1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 53 4.111 7.762 3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.099 9.520 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.547 8.415 4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.997 6.535 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.348 7.140 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.441 7.398 2.723 1.00 0.00 H new ATOM 733 N LYS A 54 0.182 11.878 5.615 1.00 0.00 N ATOM 734 CA LYS A 54 -0.114 13.257 5.983 1.00 0.00 C ATOM 735 C LYS A 54 0.338 13.549 7.410 1.00 0.00 C ATOM 736 O LYS A 54 1.162 14.432 7.642 1.00 0.00 O ATOM 737 CB LYS A 54 -1.614 13.532 5.846 1.00 0.00 C ATOM 738 CG LYS A 54 -2.146 13.311 4.441 1.00 0.00 C ATOM 739 CD LYS A 54 -3.400 14.130 4.184 1.00 0.00 C ATOM 740 CE LYS A 54 -3.066 15.586 3.897 1.00 0.00 C ATOM 741 NZ LYS A 54 -3.034 16.403 5.142 1.00 0.00 N ATOM 0 H LYS A 54 -0.642 11.299 5.452 1.00 0.00 H new ATOM 0 HA LYS A 54 0.434 13.913 5.306 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.158 12.888 6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.815 14.561 6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.379 13.580 3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.365 12.253 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.945 13.707 3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.059 14.071 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.098 15.645 3.399 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.804 15.999 3.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.484 17.324 4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.548 15.906 5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.047 16.551 5.435 1.00 0.00 H new ATOM 755 N ASN A 55 -0.207 12.800 8.364 1.00 0.00 N ATOM 756 CA ASN A 55 0.142 12.978 9.768 1.00 0.00 C ATOM 757 C ASN A 55 1.536 12.427 10.057 1.00 0.00 C ATOM 758 O ASN A 55 2.444 13.172 10.425 1.00 0.00 O ATOM 759 CB ASN A 55 -0.887 12.284 10.663 1.00 0.00 C ATOM 760 CG ASN A 55 -0.785 12.724 12.111 1.00 0.00 C ATOM 761 OD1 ASN A 55 -1.144 13.850 12.456 1.00 0.00 O ATOM 762 ND2 ASN A 55 -0.293 11.835 12.966 1.00 0.00 N ATOM 0 H ASN A 55 -0.892 12.064 8.190 1.00 0.00 H new ATOM 0 HA ASN A 55 0.141 14.046 9.984 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -1.889 12.496 10.291 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.747 11.205 10.603 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.200 12.074 13.953 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.008 10.913 12.635 1.00 0.00 H new ATOM 769 N ALA A 56 1.696 11.119 9.886 1.00 0.00 N ATOM 770 CA ALA A 56 2.979 10.470 10.126 1.00 0.00 C ATOM 771 C ALA A 56 3.898 10.607 8.916 1.00 0.00 C ATOM 772 O ALA A 56 3.546 11.248 7.927 1.00 0.00 O ATOM 773 CB ALA A 56 2.771 9.002 10.469 1.00 0.00 C ATOM 0 H ALA A 56 0.954 10.488 9.582 1.00 0.00 H new ATOM 0 HA ALA A 56 3.457 10.966 10.971 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.737 8.529 10.646 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.158 8.921 11.367 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.269 8.502 9.641 1.00 0.00 H new ATOM 779 N ASN A 57 5.078 10.001 9.004 1.00 0.00 N ATOM 780 CA ASN A 57 6.048 10.057 7.916 1.00 0.00 C ATOM 781 C ASN A 57 6.449 8.653 7.472 1.00 0.00 C ATOM 782 O ASN A 57 6.243 8.272 6.319 1.00 0.00 O ATOM 783 CB ASN A 57 7.288 10.840 8.351 1.00 0.00 C ATOM 784 CG ASN A 57 8.070 11.387 7.172 1.00 0.00 C ATOM 785 OD1 ASN A 57 7.503 11.999 6.268 1.00 0.00 O ATOM 786 ND2 ASN A 57 9.380 11.167 7.178 1.00 0.00 N ATOM 0 H ASN A 57 5.385 9.466 9.816 1.00 0.00 H new ATOM 0 HA ASN A 57 5.582 10.566 7.072 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.986 11.664 8.997 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.934 10.192 8.943 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.958 11.511 6.411 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.807 10.654 7.949 1.00 0.00 H new ATOM 793 N THR A 58 7.022 7.888 8.395 1.00 0.00 N ATOM 794 CA THR A 58 7.452 6.527 8.100 1.00 0.00 C ATOM 795 C THR A 58 6.317 5.533 8.312 1.00 0.00 C ATOM 796 O THR A 58 5.356 5.815 9.029 1.00 0.00 O ATOM 797 CB THR A 58 8.651 6.114 8.975 1.00 0.00 C ATOM 798 OG1 THR A 58 8.261 6.073 10.352 1.00 0.00 O ATOM 799 CG2 THR A 58 9.809 7.085 8.799 1.00 0.00 C ATOM 0 H THR A 58 7.199 8.188 9.354 1.00 0.00 H new ATOM 0 HA THR A 58 7.753 6.512 7.053 1.00 0.00 H new ATOM 0 HB THR A 58 8.978 5.123 8.661 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.058 5.982 10.915 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.644 6.773 9.426 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.122 7.092 7.755 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.491 8.086 9.089 1.00 0.00 H new ATOM 807 N CYS A 59 6.433 4.366 7.686 1.00 0.00 N ATOM 808 CA CYS A 59 5.416 3.329 7.807 1.00 0.00 C ATOM 809 C CYS A 59 4.816 3.315 9.210 1.00 0.00 C ATOM 810 O CYS A 59 5.526 3.303 10.215 1.00 0.00 O ATOM 811 CB CYS A 59 6.014 1.958 7.483 1.00 0.00 C ATOM 812 SG CYS A 59 4.776 0.643 7.246 1.00 0.00 S ATOM 0 H CYS A 59 7.222 4.115 7.090 1.00 0.00 H new ATOM 0 HA CYS A 59 4.622 3.550 7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.617 2.041 6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.687 1.667 8.290 1.00 0.00 H new ATOM 817 N PRO A 60 3.476 3.318 9.280 1.00 0.00 N ATOM 818 CA PRO A 60 2.751 3.306 10.554 1.00 0.00 C ATOM 819 C PRO A 60 2.884 1.974 11.284 1.00 0.00 C ATOM 820 O PRO A 60 2.246 1.751 12.313 1.00 0.00 O ATOM 821 CB PRO A 60 1.297 3.543 10.137 1.00 0.00 C ATOM 822 CG PRO A 60 1.221 3.053 8.732 1.00 0.00 C ATOM 823 CD PRO A 60 2.567 3.333 8.122 1.00 0.00 C ATOM 0 HA PRO A 60 3.137 4.052 11.249 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.607 3.001 10.783 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.033 4.599 10.203 1.00 0.00 H new ATOM 0 HG2 PRO A 60 0.993 1.988 8.702 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.430 3.564 8.183 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.840 2.576 7.387 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.584 4.295 7.610 1.00 0.00 H new ATOM 831 N THR A 61 3.719 1.090 10.746 1.00 0.00 N ATOM 832 CA THR A 61 3.936 -0.221 11.346 1.00 0.00 C ATOM 833 C THR A 61 5.400 -0.418 11.722 1.00 0.00 C ATOM 834 O THR A 61 5.729 -0.618 12.892 1.00 0.00 O ATOM 835 CB THR A 61 3.505 -1.352 10.394 1.00 0.00 C ATOM 836 OG1 THR A 61 2.116 -1.222 10.074 1.00 0.00 O ATOM 837 CG2 THR A 61 3.760 -2.714 11.022 1.00 0.00 C ATOM 0 H THR A 61 4.256 1.258 9.895 1.00 0.00 H new ATOM 0 HA THR A 61 3.324 -0.262 12.247 1.00 0.00 H new ATOM 0 HB THR A 61 4.096 -1.273 9.482 1.00 0.00 H new ATOM 0 HG1 THR A 61 1.952 -1.579 9.176 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.448 -3.497 10.331 1.00 0.00 H new ATOM 0 HG22 THR A 61 4.823 -2.822 11.237 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.192 -2.800 11.948 1.00 0.00 H new ATOM 845 N CYS A 62 6.275 -0.358 10.724 1.00 0.00 N ATOM 846 CA CYS A 62 7.705 -0.530 10.950 1.00 0.00 C ATOM 847 C CYS A 62 8.397 0.821 11.107 1.00 0.00 C ATOM 848 O CYS A 62 9.486 0.910 11.674 1.00 0.00 O ATOM 849 CB CYS A 62 8.336 -1.307 9.793 1.00 0.00 C ATOM 850 SG CYS A 62 8.086 -0.541 8.159 1.00 0.00 S ATOM 0 H CYS A 62 6.019 -0.192 9.751 1.00 0.00 H new ATOM 0 HA CYS A 62 7.836 -1.095 11.873 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.406 -1.406 9.976 1.00 0.00 H new ATOM 0 HB3 CYS A 62 7.921 -2.315 9.777 1.00 0.00 H new ATOM 855 N ARG A 63 7.757 1.870 10.601 1.00 0.00 N ATOM 856 CA ARG A 63 8.311 3.216 10.683 1.00 0.00 C ATOM 857 C ARG A 63 9.664 3.291 9.982 1.00 0.00 C ATOM 858 O ARG A 63 10.595 3.931 10.473 1.00 0.00 O ATOM 859 CB ARG A 63 8.457 3.641 12.146 1.00 0.00 C ATOM 860 CG ARG A 63 7.255 4.399 12.683 1.00 0.00 C ATOM 861 CD ARG A 63 7.023 4.103 14.156 1.00 0.00 C ATOM 862 NE ARG A 63 7.779 5.004 15.022 1.00 0.00 N ATOM 863 CZ ARG A 63 7.437 5.278 16.276 1.00 0.00 C ATOM 864 NH1 ARG A 63 6.357 4.724 16.808 1.00 0.00 N ATOM 865 NH2 ARG A 63 8.177 6.109 17.000 1.00 0.00 N ATOM 0 H ARG A 63 6.854 1.814 10.130 1.00 0.00 H new ATOM 0 HA ARG A 63 7.624 3.897 10.181 1.00 0.00 H new ATOM 0 HB2 ARG A 63 8.620 2.754 12.759 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.345 4.266 12.247 1.00 0.00 H new ATOM 0 HG2 ARG A 63 7.407 5.469 12.545 1.00 0.00 H new ATOM 0 HG3 ARG A 63 6.367 4.127 12.112 1.00 0.00 H new ATOM 0 HD2 ARG A 63 5.960 4.192 14.380 1.00 0.00 H new ATOM 0 HD3 ARG A 63 7.308 3.073 14.368 1.00 0.00 H new ATOM 0 HE ARG A 63 8.616 5.447 14.643 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.786 4.085 16.254 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.097 4.936 17.771 1.00 0.00 H new ATOM 0 HH21 ARG A 63 9.009 6.537 16.593 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.914 6.319 17.963 1.00 0.00 H new ATOM 879 N LYS A 64 9.766 2.634 8.832 1.00 0.00 N ATOM 880 CA LYS A 64 11.004 2.626 8.062 1.00 0.00 C ATOM 881 C LYS A 64 10.952 3.656 6.938 1.00 0.00 C ATOM 882 O LYS A 64 9.888 3.935 6.386 1.00 0.00 O ATOM 883 CB LYS A 64 11.258 1.233 7.481 1.00 0.00 C ATOM 884 CG LYS A 64 12.666 1.046 6.942 1.00 0.00 C ATOM 885 CD LYS A 64 12.745 1.380 5.462 1.00 0.00 C ATOM 886 CE LYS A 64 14.090 0.982 4.872 1.00 0.00 C ATOM 887 NZ LYS A 64 14.221 -0.496 4.738 1.00 0.00 N ATOM 0 H LYS A 64 9.005 2.100 8.412 1.00 0.00 H new ATOM 0 HA LYS A 64 11.822 2.888 8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.072 0.487 8.253 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.543 1.047 6.679 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.356 1.681 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.984 0.015 7.101 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.946 0.865 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.586 2.449 5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.210 1.447 3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.891 1.362 5.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.061 -0.720 4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.319 -0.923 5.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.374 -0.879 4.272 1.00 0.00 H new ATOM 901 N LYS A 65 12.109 4.217 6.603 1.00 0.00 N ATOM 902 CA LYS A 65 12.197 5.214 5.543 1.00 0.00 C ATOM 903 C LYS A 65 11.438 4.757 4.301 1.00 0.00 C ATOM 904 O LYS A 65 11.948 3.968 3.506 1.00 0.00 O ATOM 905 CB LYS A 65 13.661 5.484 5.188 1.00 0.00 C ATOM 906 CG LYS A 65 13.879 6.801 4.464 1.00 0.00 C ATOM 907 CD LYS A 65 14.036 7.955 5.439 1.00 0.00 C ATOM 908 CE LYS A 65 13.730 9.290 4.778 1.00 0.00 C ATOM 909 NZ LYS A 65 14.207 10.438 5.598 1.00 0.00 N ATOM 0 H LYS A 65 12.999 3.998 7.051 1.00 0.00 H new ATOM 0 HA LYS A 65 11.742 6.135 5.907 1.00 0.00 H new ATOM 0 HB2 LYS A 65 14.254 5.479 6.102 1.00 0.00 H new ATOM 0 HB3 LYS A 65 14.031 4.670 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.768 6.730 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.036 6.996 3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.370 7.808 6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 65 15.053 7.966 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.201 9.325 3.796 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.655 9.379 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.979 11.329 5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.739 10.420 6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.236 10.368 5.728 1.00 0.00 H new ATOM 923 N ILE A 66 10.218 5.258 4.141 1.00 0.00 N ATOM 924 CA ILE A 66 9.391 4.903 2.995 1.00 0.00 C ATOM 925 C ILE A 66 9.189 6.099 2.071 1.00 0.00 C ATOM 926 O ILE A 66 9.025 5.941 0.862 1.00 0.00 O ATOM 927 CB ILE A 66 8.014 4.372 3.437 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.340 5.366 4.384 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.160 3.013 4.104 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.874 5.076 4.621 1.00 0.00 C ATOM 0 H ILE A 66 9.780 5.911 4.791 1.00 0.00 H new ATOM 0 HA ILE A 66 9.919 4.116 2.457 1.00 0.00 H new ATOM 0 HB ILE A 66 7.385 4.256 2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.863 5.356 5.340 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.442 6.371 3.975 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.179 2.651 4.411 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.603 2.308 3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.803 3.105 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.461 5.820 5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.338 5.114 3.673 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.766 4.084 5.059 1.00 0.00 H new ATOM 942 N ASN A 67 9.202 7.296 2.649 1.00 0.00 N ATOM 943 CA ASN A 67 9.022 8.520 1.877 1.00 0.00 C ATOM 944 C ASN A 67 10.229 8.780 0.980 1.00 0.00 C ATOM 945 O ASN A 67 11.367 8.495 1.354 1.00 0.00 O ATOM 946 CB ASN A 67 8.802 9.710 2.812 1.00 0.00 C ATOM 947 CG ASN A 67 7.882 9.372 3.970 1.00 0.00 C ATOM 948 OD1 ASN A 67 8.340 9.049 5.067 1.00 0.00 O ATOM 949 ND2 ASN A 67 6.578 9.446 3.731 1.00 0.00 N ATOM 0 H ASN A 67 9.335 7.444 3.649 1.00 0.00 H new ATOM 0 HA ASN A 67 8.142 8.395 1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.763 10.046 3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 67 8.380 10.540 2.246 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.911 9.231 4.472 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.244 9.718 2.807 1.00 0.00 H new ATOM 956 N HIS A 68 9.972 9.324 -0.205 1.00 0.00 N ATOM 957 CA HIS A 68 11.037 9.625 -1.155 1.00 0.00 C ATOM 958 C HIS A 68 11.343 11.119 -1.174 1.00 0.00 C ATOM 959 O HIS A 68 12.499 11.526 -1.288 1.00 0.00 O ATOM 960 CB HIS A 68 10.647 9.154 -2.557 1.00 0.00 C ATOM 961 CG HIS A 68 9.867 10.170 -3.334 1.00 0.00 C ATOM 962 ND1 HIS A 68 10.434 10.979 -4.296 1.00 0.00 N ATOM 963 CD2 HIS A 68 8.556 10.504 -3.288 1.00 0.00 C ATOM 964 CE1 HIS A 68 9.506 11.768 -4.807 1.00 0.00 C ATOM 965 NE2 HIS A 68 8.357 11.499 -4.213 1.00 0.00 N ATOM 0 H HIS A 68 9.036 9.565 -0.530 1.00 0.00 H new ATOM 0 HA HIS A 68 11.934 9.093 -0.838 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.551 8.900 -3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.057 8.241 -2.474 1.00 0.00 H new ATOM 0 HD2 HIS A 68 7.806 10.069 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.660 12.507 -5.579 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.467 11.956 -4.410 1.00 0.00 H new ATOM 973 N LYS A 69 10.298 11.933 -1.062 1.00 0.00 N ATOM 974 CA LYS A 69 10.454 13.383 -1.066 1.00 0.00 C ATOM 975 C LYS A 69 10.217 13.959 0.326 1.00 0.00 C ATOM 976 O LYS A 69 9.973 13.196 1.260 1.00 0.00 O ATOM 977 CB LYS A 69 9.483 14.018 -2.064 1.00 0.00 C ATOM 978 CG LYS A 69 10.010 15.294 -2.697 1.00 0.00 C ATOM 979 CD LYS A 69 9.936 16.466 -1.733 1.00 0.00 C ATOM 980 CE LYS A 69 11.218 16.606 -0.926 1.00 0.00 C ATOM 981 NZ LYS A 69 12.291 17.288 -1.703 1.00 0.00 N ATOM 0 H LYS A 69 9.334 11.613 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 69 11.476 13.613 -1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.261 13.297 -2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.543 14.235 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.043 15.145 -3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.433 15.522 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.753 17.385 -2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.092 16.329 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.014 17.170 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.563 15.619 -0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 13.148 17.364 -1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 12.503 16.737 -2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.972 18.240 -1.974 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.977 0.137 6.239 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.219 -1.246 6.993 1.00 0.00 ZN