USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 311 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 140:sc= 0.00569 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 0.907 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 7:sc= 0.537 USER MOD Single : A 13 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-0.48) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0736 K(o=-0.074,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= -0.976 (180deg=-2.8!) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0403 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.22 USER MOD Single : A 27 HIS : no HD1:sc= -0.0711 X(o=-0.071,f=-0.044) USER MOD Single : A 30 GLN : amide:sc= -0.0242 K(o=-0.024,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= -0.881 X(o=-0.88,f=-1.2) USER MOD Single : A 36 THR OG1 : rot -69:sc= -0.238 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.073 -29.568 -7.955 1.00 0.00 N ATOM 2 CA GLY A 1 6.081 -28.118 -7.901 1.00 0.00 C ATOM 3 C GLY A 1 5.296 -27.577 -6.722 1.00 0.00 C ATOM 4 O GLY A 1 4.230 -28.094 -6.388 1.00 0.00 O ATOM 0 H1 GLY A 1 5.973 -29.878 -8.943 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.965 -29.935 -7.566 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.276 -29.932 -7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.111 -27.765 -7.840 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.662 -27.721 -8.826 1.00 0.00 H new ATOM 8 N SER A 2 5.825 -26.534 -6.090 1.00 0.00 N ATOM 9 CA SER A 2 5.169 -25.926 -4.938 1.00 0.00 C ATOM 10 C SER A 2 3.756 -25.473 -5.293 1.00 0.00 C ATOM 11 O SER A 2 3.470 -25.143 -6.444 1.00 0.00 O ATOM 12 CB SER A 2 5.986 -24.737 -4.429 1.00 0.00 C ATOM 13 OG SER A 2 5.962 -23.667 -5.358 1.00 0.00 O ATOM 0 H SER A 2 6.705 -26.093 -6.356 1.00 0.00 H new ATOM 0 HA SER A 2 5.103 -26.677 -4.150 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.587 -24.401 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.016 -25.048 -4.254 1.00 0.00 H new ATOM 0 HG SER A 2 6.490 -22.919 -5.009 1.00 0.00 H new ATOM 19 N SER A 3 2.877 -25.461 -4.296 1.00 0.00 N ATOM 20 CA SER A 3 1.493 -25.053 -4.503 1.00 0.00 C ATOM 21 C SER A 3 1.277 -23.613 -4.046 1.00 0.00 C ATOM 22 O SER A 3 1.957 -23.128 -3.142 1.00 0.00 O ATOM 23 CB SER A 3 0.545 -25.987 -3.748 1.00 0.00 C ATOM 24 OG SER A 3 0.626 -25.775 -2.349 1.00 0.00 O ATOM 0 H SER A 3 3.099 -25.729 -3.337 1.00 0.00 H new ATOM 0 HA SER A 3 1.278 -25.114 -5.570 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.478 -25.822 -4.085 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.792 -27.024 -3.977 1.00 0.00 H new ATOM 0 HG SER A 3 0.009 -26.383 -1.890 1.00 0.00 H new ATOM 30 N GLY A 4 0.324 -22.935 -4.678 1.00 0.00 N ATOM 31 CA GLY A 4 0.035 -21.557 -4.323 1.00 0.00 C ATOM 32 C GLY A 4 -1.383 -21.374 -3.820 1.00 0.00 C ATOM 33 O GLY A 4 -1.861 -22.150 -2.992 1.00 0.00 O ATOM 0 H GLY A 4 -0.253 -23.314 -5.429 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.735 -21.228 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.194 -20.920 -5.193 1.00 0.00 H new ATOM 37 N SER A 5 -2.059 -20.344 -4.319 1.00 0.00 N ATOM 38 CA SER A 5 -3.429 -20.058 -3.911 1.00 0.00 C ATOM 39 C SER A 5 -4.094 -19.088 -4.883 1.00 0.00 C ATOM 40 O SER A 5 -3.630 -17.964 -5.071 1.00 0.00 O ATOM 41 CB SER A 5 -3.451 -19.474 -2.497 1.00 0.00 C ATOM 42 OG SER A 5 -3.549 -20.500 -1.524 1.00 0.00 O ATOM 0 H SER A 5 -1.680 -19.693 -5.007 1.00 0.00 H new ATOM 0 HA SER A 5 -3.987 -20.994 -3.919 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.546 -18.892 -2.326 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.294 -18.790 -2.395 1.00 0.00 H new ATOM 0 HG SER A 5 -3.023 -21.275 -1.812 1.00 0.00 H new ATOM 48 N SER A 6 -5.185 -19.533 -5.499 1.00 0.00 N ATOM 49 CA SER A 6 -5.913 -18.708 -6.456 1.00 0.00 C ATOM 50 C SER A 6 -6.926 -17.817 -5.743 1.00 0.00 C ATOM 51 O SER A 6 -8.057 -18.226 -5.486 1.00 0.00 O ATOM 52 CB SER A 6 -6.626 -19.589 -7.483 1.00 0.00 C ATOM 53 OG SER A 6 -5.741 -20.551 -8.031 1.00 0.00 O ATOM 0 H SER A 6 -5.584 -20.460 -5.352 1.00 0.00 H new ATOM 0 HA SER A 6 -5.194 -18.072 -6.972 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.469 -20.093 -7.011 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.032 -18.967 -8.281 1.00 0.00 H new ATOM 0 HG SER A 6 -6.221 -21.103 -8.683 1.00 0.00 H new ATOM 59 N GLY A 7 -6.510 -16.594 -5.427 1.00 0.00 N ATOM 60 CA GLY A 7 -7.392 -15.663 -4.748 1.00 0.00 C ATOM 61 C GLY A 7 -6.891 -15.294 -3.365 1.00 0.00 C ATOM 62 O GLY A 7 -5.750 -14.860 -3.204 1.00 0.00 O ATOM 0 H GLY A 7 -5.578 -16.232 -5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.492 -14.759 -5.348 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.386 -16.103 -4.666 1.00 0.00 H new ATOM 66 N THR A 8 -7.747 -15.465 -2.362 1.00 0.00 N ATOM 67 CA THR A 8 -7.387 -15.145 -0.987 1.00 0.00 C ATOM 68 C THR A 8 -6.748 -13.764 -0.893 1.00 0.00 C ATOM 69 O THR A 8 -5.839 -13.543 -0.095 1.00 0.00 O ATOM 70 CB THR A 8 -6.416 -16.188 -0.403 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.183 -16.172 -1.132 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.023 -17.582 -0.455 1.00 0.00 C ATOM 0 H THR A 8 -8.695 -15.824 -2.477 1.00 0.00 H new ATOM 0 HA THR A 8 -8.311 -15.155 -0.408 1.00 0.00 H new ATOM 0 HB THR A 8 -6.225 -15.931 0.639 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.191 -15.429 -1.771 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.319 -18.301 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.946 -17.599 0.125 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.240 -17.846 -1.490 1.00 0.00 H new ATOM 80 N GLY A 9 -7.231 -12.837 -1.715 1.00 0.00 N ATOM 81 CA GLY A 9 -6.695 -11.488 -1.708 1.00 0.00 C ATOM 82 C GLY A 9 -6.513 -10.929 -3.106 1.00 0.00 C ATOM 83 O GLY A 9 -5.538 -10.230 -3.378 1.00 0.00 O ATOM 0 H GLY A 9 -7.983 -12.996 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.364 -10.838 -1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.736 -11.484 -1.191 1.00 0.00 H new ATOM 87 N GLU A 10 -7.452 -11.241 -3.993 1.00 0.00 N ATOM 88 CA GLU A 10 -7.389 -10.766 -5.370 1.00 0.00 C ATOM 89 C GLU A 10 -8.034 -9.390 -5.502 1.00 0.00 C ATOM 90 O GLU A 10 -9.086 -9.128 -4.919 1.00 0.00 O ATOM 91 CB GLU A 10 -8.080 -11.758 -6.308 1.00 0.00 C ATOM 92 CG GLU A 10 -9.597 -11.674 -6.271 1.00 0.00 C ATOM 93 CD GLU A 10 -10.175 -12.126 -4.944 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.627 -13.079 -4.352 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.176 -11.526 -4.498 1.00 0.00 O ATOM 0 H GLU A 10 -8.265 -11.820 -3.783 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.339 -10.684 -5.650 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.739 -11.579 -7.328 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.774 -12.770 -6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.905 -10.647 -6.466 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.011 -12.288 -7.071 1.00 0.00 H new ATOM 102 N ARG A 11 -7.396 -8.515 -6.272 1.00 0.00 N ATOM 103 CA ARG A 11 -7.906 -7.165 -6.479 1.00 0.00 C ATOM 104 C ARG A 11 -7.892 -6.800 -7.961 1.00 0.00 C ATOM 105 O ARG A 11 -6.993 -7.181 -8.711 1.00 0.00 O ATOM 106 CB ARG A 11 -7.075 -6.155 -5.687 1.00 0.00 C ATOM 107 CG ARG A 11 -7.490 -6.035 -4.229 1.00 0.00 C ATOM 108 CD ARG A 11 -6.353 -5.508 -3.368 1.00 0.00 C ATOM 109 NE ARG A 11 -6.556 -5.804 -1.952 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.718 -5.424 -0.994 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.626 -4.735 -1.298 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.971 -5.732 0.271 1.00 0.00 N ATOM 0 H ARG A 11 -6.525 -8.717 -6.763 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.936 -7.135 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.025 -6.444 -5.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.158 -5.177 -6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.349 -5.368 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.807 -7.010 -3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.413 -5.949 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.265 -4.430 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.387 -6.331 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.428 -4.496 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.984 -4.445 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.810 -6.261 0.509 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.327 -5.440 1.006 1.00 0.00 H new ATOM 126 N PRO A 12 -8.912 -6.044 -8.394 1.00 0.00 N ATOM 127 CA PRO A 12 -9.040 -5.612 -9.789 1.00 0.00 C ATOM 128 C PRO A 12 -7.984 -4.581 -10.175 1.00 0.00 C ATOM 129 O PRO A 12 -7.891 -4.177 -11.335 1.00 0.00 O ATOM 130 CB PRO A 12 -10.438 -4.990 -9.841 1.00 0.00 C ATOM 131 CG PRO A 12 -10.711 -4.556 -8.443 1.00 0.00 C ATOM 132 CD PRO A 12 -10.019 -5.554 -7.556 1.00 0.00 C ATOM 0 HA PRO A 12 -8.900 -6.438 -10.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.471 -4.147 -10.531 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.180 -5.711 -10.184 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.333 -3.549 -8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.782 -4.534 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.655 -5.092 -6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.688 -6.362 -7.261 1.00 0.00 H new ATOM 140 N HIS A 13 -7.189 -4.160 -9.197 1.00 0.00 N ATOM 141 CA HIS A 13 -6.138 -3.177 -9.435 1.00 0.00 C ATOM 142 C HIS A 13 -4.854 -3.568 -8.712 1.00 0.00 C ATOM 143 O HIS A 13 -4.848 -3.764 -7.496 1.00 0.00 O ATOM 144 CB HIS A 13 -6.594 -1.791 -8.977 1.00 0.00 C ATOM 145 CG HIS A 13 -7.913 -1.374 -9.551 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.062 -0.926 -10.846 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.148 -1.340 -8.998 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.332 -0.633 -11.065 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.012 -0.876 -9.959 1.00 0.00 N ATOM 0 H HIS A 13 -7.252 -4.484 -8.232 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.936 -3.149 -10.506 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.661 -1.781 -7.889 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.837 -1.058 -9.257 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.406 -1.625 -7.989 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.744 -0.259 -11.991 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.016 -0.741 -9.838 1.00 0.00 H new ATOM 157 N LYS A 14 -3.766 -3.681 -9.466 1.00 0.00 N ATOM 158 CA LYS A 14 -2.474 -4.048 -8.898 1.00 0.00 C ATOM 159 C LYS A 14 -1.357 -3.195 -9.490 1.00 0.00 C ATOM 160 O LYS A 14 -1.248 -3.055 -10.709 1.00 0.00 O ATOM 161 CB LYS A 14 -2.187 -5.530 -9.149 1.00 0.00 C ATOM 162 CG LYS A 14 -0.817 -5.975 -8.666 1.00 0.00 C ATOM 163 CD LYS A 14 -0.474 -7.368 -9.167 1.00 0.00 C ATOM 164 CE LYS A 14 1.027 -7.612 -9.147 1.00 0.00 C ATOM 165 NZ LYS A 14 1.380 -8.941 -9.719 1.00 0.00 N ATOM 0 H LYS A 14 -3.753 -3.523 -10.474 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.513 -3.868 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.950 -6.128 -8.652 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.270 -5.732 -10.217 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.062 -5.268 -9.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.793 -5.963 -7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.973 -8.112 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.851 -7.494 -10.182 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.530 -6.828 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.392 -7.549 -8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.412 -9.070 -9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.921 -9.691 -9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.055 -8.992 -10.706 1.00 0.00 H new ATOM 179 N CYS A 15 -0.528 -2.628 -8.621 1.00 0.00 N ATOM 180 CA CYS A 15 0.582 -1.790 -9.057 1.00 0.00 C ATOM 181 C CYS A 15 1.535 -2.573 -9.956 1.00 0.00 C ATOM 182 O CYS A 15 2.122 -3.569 -9.537 1.00 0.00 O ATOM 183 CB CYS A 15 1.341 -1.242 -7.846 1.00 0.00 C ATOM 184 SG CYS A 15 2.579 0.030 -8.258 1.00 0.00 S ATOM 0 H CYS A 15 -0.604 -2.734 -7.609 1.00 0.00 H new ATOM 0 HA CYS A 15 0.173 -0.957 -9.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.624 -0.821 -7.141 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.839 -2.068 -7.339 1.00 0.00 H new ATOM 189 N ASN A 16 1.682 -2.113 -11.194 1.00 0.00 N ATOM 190 CA ASN A 16 2.562 -2.770 -12.154 1.00 0.00 C ATOM 191 C ASN A 16 3.962 -2.164 -12.112 1.00 0.00 C ATOM 192 O ASN A 16 4.728 -2.281 -13.067 1.00 0.00 O ATOM 193 CB ASN A 16 1.987 -2.656 -13.567 1.00 0.00 C ATOM 194 CG ASN A 16 1.036 -3.789 -13.897 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.674 -4.584 -13.029 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.625 -3.869 -15.158 1.00 0.00 N ATOM 0 H ASN A 16 1.203 -1.288 -11.556 1.00 0.00 H new ATOM 0 HA ASN A 16 2.633 -3.823 -11.882 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.464 -1.705 -13.668 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.803 -2.649 -14.289 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.016 -4.611 -15.439 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.950 -3.189 -15.845 1.00 0.00 H new ATOM 203 N GLU A 17 4.287 -1.516 -10.997 1.00 0.00 N ATOM 204 CA GLU A 17 5.594 -0.892 -10.831 1.00 0.00 C ATOM 205 C GLU A 17 6.417 -1.624 -9.775 1.00 0.00 C ATOM 206 O GLU A 17 7.625 -1.805 -9.928 1.00 0.00 O ATOM 207 CB GLU A 17 5.435 0.579 -10.440 1.00 0.00 C ATOM 208 CG GLU A 17 5.162 1.497 -11.620 1.00 0.00 C ATOM 209 CD GLU A 17 6.429 1.915 -12.340 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.348 1.078 -12.459 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.502 3.079 -12.785 1.00 0.00 O ATOM 0 H GLU A 17 3.664 -1.410 -10.197 1.00 0.00 H new ATOM 0 HA GLU A 17 6.121 -0.953 -11.783 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.618 0.669 -9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.341 0.912 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.499 0.992 -12.323 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.637 2.386 -11.270 1.00 0.00 H new ATOM 218 N CYS A 18 5.754 -2.042 -8.702 1.00 0.00 N ATOM 219 CA CYS A 18 6.421 -2.754 -7.619 1.00 0.00 C ATOM 220 C CYS A 18 5.736 -4.088 -7.341 1.00 0.00 C ATOM 221 O CYS A 18 6.395 -5.099 -7.099 1.00 0.00 O ATOM 222 CB CYS A 18 6.433 -1.899 -6.350 1.00 0.00 C ATOM 223 SG CYS A 18 4.784 -1.339 -5.816 1.00 0.00 S ATOM 0 H CYS A 18 4.754 -1.900 -8.559 1.00 0.00 H new ATOM 0 HA CYS A 18 7.448 -2.951 -7.926 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.889 -2.472 -5.543 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.064 -1.027 -6.518 1.00 0.00 H new ATOM 228 N GLY A 19 4.406 -4.083 -7.377 1.00 0.00 N ATOM 229 CA GLY A 19 3.653 -5.298 -7.127 1.00 0.00 C ATOM 230 C GLY A 19 2.512 -5.083 -6.152 1.00 0.00 C ATOM 231 O GLY A 19 1.694 -5.977 -5.934 1.00 0.00 O ATOM 0 H GLY A 19 3.838 -3.259 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.255 -5.676 -8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.323 -6.063 -6.734 1.00 0.00 H new ATOM 235 N LYS A 20 2.457 -3.894 -5.561 1.00 0.00 N ATOM 236 CA LYS A 20 1.409 -3.562 -4.604 1.00 0.00 C ATOM 237 C LYS A 20 0.027 -3.786 -5.210 1.00 0.00 C ATOM 238 O LYS A 20 -0.108 -3.971 -6.419 1.00 0.00 O ATOM 239 CB LYS A 20 1.548 -2.108 -4.147 1.00 0.00 C ATOM 240 CG LYS A 20 2.727 -1.872 -3.219 1.00 0.00 C ATOM 241 CD LYS A 20 2.317 -1.977 -1.759 1.00 0.00 C ATOM 242 CE LYS A 20 2.356 -3.417 -1.272 1.00 0.00 C ATOM 243 NZ LYS A 20 1.028 -4.080 -1.392 1.00 0.00 N ATOM 0 H LYS A 20 3.127 -3.144 -5.729 1.00 0.00 H new ATOM 0 HA LYS A 20 1.519 -4.219 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.653 -1.469 -5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.631 -1.806 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.510 -2.600 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.149 -0.885 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.983 -1.367 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.311 -1.576 -1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.094 -3.975 -1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.680 -3.440 -0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.638 -4.250 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.381 -3.467 -1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.136 -4.987 -1.890 1.00 0.00 H new ATOM 257 N SER A 21 -0.996 -3.768 -4.362 1.00 0.00 N ATOM 258 CA SER A 21 -2.367 -3.971 -4.814 1.00 0.00 C ATOM 259 C SER A 21 -3.339 -3.122 -4.000 1.00 0.00 C ATOM 260 O SER A 21 -3.100 -2.836 -2.827 1.00 0.00 O ATOM 261 CB SER A 21 -2.749 -5.449 -4.705 1.00 0.00 C ATOM 262 OG SER A 21 -1.658 -6.284 -5.052 1.00 0.00 O ATOM 0 H SER A 21 -0.901 -3.615 -3.358 1.00 0.00 H new ATOM 0 HA SER A 21 -2.428 -3.663 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.071 -5.671 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.594 -5.659 -5.360 1.00 0.00 H new ATOM 0 HG SER A 21 -1.927 -7.223 -4.973 1.00 0.00 H new ATOM 268 N PHE A 22 -4.437 -2.721 -4.633 1.00 0.00 N ATOM 269 CA PHE A 22 -5.446 -1.903 -3.970 1.00 0.00 C ATOM 270 C PHE A 22 -6.851 -2.338 -4.376 1.00 0.00 C ATOM 271 O PHE A 22 -7.030 -3.057 -5.360 1.00 0.00 O ATOM 272 CB PHE A 22 -5.239 -0.426 -4.308 1.00 0.00 C ATOM 273 CG PHE A 22 -3.858 0.074 -3.992 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.790 -0.234 -4.819 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.629 0.851 -2.868 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.518 0.225 -4.531 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.359 1.313 -2.576 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.302 0.998 -3.407 1.00 0.00 C ATOM 0 H PHE A 22 -4.650 -2.949 -5.604 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.339 -2.040 -2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.438 -0.273 -5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.967 0.170 -3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.953 -0.839 -5.698 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.451 1.098 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.694 -0.021 -5.184 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.194 1.920 -1.698 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.309 1.355 -3.179 1.00 0.00 H new ATOM 288 N ILE A 23 -7.844 -1.897 -3.611 1.00 0.00 N ATOM 289 CA ILE A 23 -9.233 -2.239 -3.891 1.00 0.00 C ATOM 290 C ILE A 23 -9.836 -1.290 -4.922 1.00 0.00 C ATOM 291 O ILE A 23 -10.362 -1.724 -5.946 1.00 0.00 O ATOM 292 CB ILE A 23 -10.091 -2.203 -2.613 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.592 -3.243 -1.608 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.555 -2.444 -2.950 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.945 -2.917 -0.174 1.00 0.00 C ATOM 0 H ILE A 23 -7.712 -1.302 -2.793 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.233 -3.253 -4.290 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.001 -1.215 -2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.012 -4.215 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.509 -3.331 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.148 -2.415 -2.036 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.903 -1.669 -3.633 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.664 -3.420 -3.423 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.560 -3.697 0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.502 -1.960 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.028 -2.858 -0.070 1.00 0.00 H new ATOM 307 N GLN A 24 -9.755 0.007 -4.643 1.00 0.00 N ATOM 308 CA GLN A 24 -10.292 1.017 -5.546 1.00 0.00 C ATOM 309 C GLN A 24 -9.194 1.590 -6.436 1.00 0.00 C ATOM 310 O GLN A 24 -8.064 1.792 -5.992 1.00 0.00 O ATOM 311 CB GLN A 24 -10.958 2.141 -4.750 1.00 0.00 C ATOM 312 CG GLN A 24 -12.175 1.688 -3.961 1.00 0.00 C ATOM 313 CD GLN A 24 -13.462 1.804 -4.754 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.556 1.318 -5.882 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.463 2.450 -4.168 1.00 0.00 N ATOM 0 H GLN A 24 -9.323 0.383 -3.799 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.038 0.540 -6.182 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.229 2.570 -4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.255 2.934 -5.436 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.037 0.653 -3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.257 2.285 -3.053 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.342 2.837 -3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.353 2.559 -4.654 1.00 0.00 H new ATOM 324 N SER A 25 -9.534 1.850 -7.695 1.00 0.00 N ATOM 325 CA SER A 25 -8.576 2.396 -8.648 1.00 0.00 C ATOM 326 C SER A 25 -7.923 3.661 -8.099 1.00 0.00 C ATOM 327 O SER A 25 -6.701 3.801 -8.120 1.00 0.00 O ATOM 328 CB SER A 25 -9.266 2.702 -9.979 1.00 0.00 C ATOM 329 OG SER A 25 -10.165 3.789 -9.849 1.00 0.00 O ATOM 0 H SER A 25 -10.466 1.691 -8.078 1.00 0.00 H new ATOM 0 HA SER A 25 -7.799 1.649 -8.812 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.517 2.934 -10.736 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.805 1.820 -10.324 1.00 0.00 H new ATOM 0 HG SER A 25 -10.592 3.966 -10.713 1.00 0.00 H new ATOM 335 N ALA A 26 -8.748 4.580 -7.608 1.00 0.00 N ATOM 336 CA ALA A 26 -8.253 5.832 -7.051 1.00 0.00 C ATOM 337 C ALA A 26 -7.068 5.589 -6.122 1.00 0.00 C ATOM 338 O ALA A 26 -6.068 6.306 -6.174 1.00 0.00 O ATOM 339 CB ALA A 26 -9.366 6.558 -6.310 1.00 0.00 C ATOM 0 H ALA A 26 -9.763 4.480 -7.585 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.913 6.458 -7.876 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.981 7.491 -5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.182 6.774 -7.000 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.734 5.929 -5.499 1.00 0.00 H new ATOM 345 N HIS A 27 -7.187 4.574 -5.272 1.00 0.00 N ATOM 346 CA HIS A 27 -6.124 4.237 -4.331 1.00 0.00 C ATOM 347 C HIS A 27 -4.812 3.978 -5.063 1.00 0.00 C ATOM 348 O HIS A 27 -3.776 4.552 -4.725 1.00 0.00 O ATOM 349 CB HIS A 27 -6.514 3.009 -3.508 1.00 0.00 C ATOM 350 CG HIS A 27 -7.550 3.291 -2.464 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.393 2.323 -1.959 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.875 4.440 -1.827 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.194 2.866 -1.059 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.899 4.150 -0.960 1.00 0.00 N ATOM 0 H HIS A 27 -8.008 3.971 -5.215 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.983 5.085 -3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.888 2.236 -4.179 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.623 2.608 -3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.414 5.406 -1.974 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.959 2.348 -0.500 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.358 4.817 -0.340 1.00 0.00 H new ATOM 362 N LEU A 28 -4.862 3.109 -6.067 1.00 0.00 N ATOM 363 CA LEU A 28 -3.676 2.773 -6.848 1.00 0.00 C ATOM 364 C LEU A 28 -3.181 3.983 -7.635 1.00 0.00 C ATOM 365 O LEU A 28 -2.020 4.377 -7.520 1.00 0.00 O ATOM 366 CB LEU A 28 -3.981 1.619 -7.804 1.00 0.00 C ATOM 367 CG LEU A 28 -2.828 1.169 -8.702 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.684 0.617 -7.867 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.308 0.130 -9.705 1.00 0.00 C ATOM 0 H LEU A 28 -5.711 2.624 -6.359 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.891 2.466 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.312 0.763 -7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.817 1.911 -8.439 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.463 2.036 -9.253 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.873 0.302 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.322 1.390 -7.189 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.035 -0.238 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.475 -0.179 -10.336 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.700 -0.736 -9.172 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.093 0.560 -10.326 1.00 0.00 H new ATOM 381 N ILE A 29 -4.069 4.567 -8.432 1.00 0.00 N ATOM 382 CA ILE A 29 -3.723 5.733 -9.235 1.00 0.00 C ATOM 383 C ILE A 29 -2.845 6.701 -8.448 1.00 0.00 C ATOM 384 O ILE A 29 -1.983 7.372 -9.015 1.00 0.00 O ATOM 385 CB ILE A 29 -4.982 6.477 -9.719 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.808 5.579 -10.642 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.595 7.765 -10.431 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.209 6.092 -10.889 1.00 0.00 C ATOM 0 H ILE A 29 -5.033 4.252 -8.539 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.171 5.368 -10.101 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.591 6.733 -8.852 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.292 5.481 -11.597 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.867 4.581 -10.207 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.495 8.280 -10.767 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.044 8.408 -9.745 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.968 7.531 -11.291 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.736 5.406 -11.552 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.743 6.163 -9.941 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.159 7.077 -11.353 1.00 0.00 H new ATOM 400 N GLN A 30 -3.071 6.767 -7.140 1.00 0.00 N ATOM 401 CA GLN A 30 -2.300 7.652 -6.276 1.00 0.00 C ATOM 402 C GLN A 30 -0.965 7.018 -5.899 1.00 0.00 C ATOM 403 O GLN A 30 0.044 7.709 -5.753 1.00 0.00 O ATOM 404 CB GLN A 30 -3.094 7.985 -5.012 1.00 0.00 C ATOM 405 CG GLN A 30 -4.315 8.852 -5.272 1.00 0.00 C ATOM 406 CD GLN A 30 -5.231 8.948 -4.067 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.226 8.075 -3.199 1.00 0.00 O ATOM 408 NE2 GLN A 30 -6.023 10.012 -4.008 1.00 0.00 N ATOM 0 H GLN A 30 -3.782 6.218 -6.656 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.102 8.572 -6.826 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.412 7.057 -4.538 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.440 8.496 -4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.991 9.853 -5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.872 8.444 -6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.994 10.711 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.660 10.130 -3.221 1.00 0.00 H new ATOM 417 N HIS A 31 -0.966 5.698 -5.743 1.00 0.00 N ATOM 418 CA HIS A 31 0.246 4.970 -5.383 1.00 0.00 C ATOM 419 C HIS A 31 1.222 4.926 -6.555 1.00 0.00 C ATOM 420 O HIS A 31 2.409 5.209 -6.397 1.00 0.00 O ATOM 421 CB HIS A 31 -0.101 3.548 -4.940 1.00 0.00 C ATOM 422 CG HIS A 31 1.090 2.645 -4.840 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.712 2.349 -3.646 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.771 1.969 -5.795 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.726 1.532 -3.871 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.783 1.286 -5.167 1.00 0.00 N ATOM 0 H HIS A 31 -1.792 5.111 -5.860 1.00 0.00 H new ATOM 0 HA HIS A 31 0.723 5.495 -4.555 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.598 3.589 -3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.813 3.120 -5.645 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.433 2.705 -2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.558 1.967 -6.854 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.394 1.133 -3.122 1.00 0.00 H new ATOM 434 N GLN A 32 0.712 4.568 -7.730 1.00 0.00 N ATOM 435 CA GLN A 32 1.540 4.486 -8.928 1.00 0.00 C ATOM 436 C GLN A 32 2.394 5.740 -9.086 1.00 0.00 C ATOM 437 O GLN A 32 3.479 5.694 -9.666 1.00 0.00 O ATOM 438 CB GLN A 32 0.663 4.292 -10.166 1.00 0.00 C ATOM 439 CG GLN A 32 0.223 2.853 -10.380 1.00 0.00 C ATOM 440 CD GLN A 32 -0.471 2.647 -11.712 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.413 3.503 -12.595 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.135 1.507 -11.864 1.00 0.00 N ATOM 0 H GLN A 32 -0.269 4.331 -7.878 1.00 0.00 H new ATOM 0 HA GLN A 32 2.204 3.628 -8.823 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.221 4.924 -10.078 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.211 4.630 -11.046 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.093 2.199 -10.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.450 2.559 -9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.157 0.825 -11.106 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.623 1.314 -12.739 1.00 0.00 H new ATOM 451 N ARG A 33 1.897 6.858 -8.568 1.00 0.00 N ATOM 452 CA ARG A 33 2.614 8.124 -8.654 1.00 0.00 C ATOM 453 C ARG A 33 4.022 7.991 -8.082 1.00 0.00 C ATOM 454 O ARG A 33 4.978 8.545 -8.626 1.00 0.00 O ATOM 455 CB ARG A 33 1.850 9.219 -7.907 1.00 0.00 C ATOM 456 CG ARG A 33 0.482 9.519 -8.498 1.00 0.00 C ATOM 457 CD ARG A 33 -0.109 10.794 -7.916 1.00 0.00 C ATOM 458 NE ARG A 33 -0.534 10.616 -6.530 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.723 11.624 -5.685 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.526 12.873 -6.082 1.00 0.00 N ATOM 461 NH2 ARG A 33 -1.111 11.382 -4.439 1.00 0.00 N ATOM 0 H ARG A 33 1.001 6.913 -8.084 1.00 0.00 H new ATOM 0 HA ARG A 33 2.692 8.398 -9.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.729 8.920 -6.866 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.446 10.132 -7.909 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.566 9.616 -9.580 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.191 8.683 -8.304 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.630 11.593 -7.969 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.961 11.107 -8.519 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.694 9.667 -6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.228 13.063 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.672 13.644 -5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.264 10.422 -4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.256 12.156 -3.791 1.00 0.00 H new ATOM 475 N ILE A 34 4.142 7.255 -6.983 1.00 0.00 N ATOM 476 CA ILE A 34 5.433 7.049 -6.339 1.00 0.00 C ATOM 477 C ILE A 34 6.453 6.481 -7.320 1.00 0.00 C ATOM 478 O ILE A 34 7.660 6.557 -7.090 1.00 0.00 O ATOM 479 CB ILE A 34 5.315 6.100 -5.132 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.328 4.642 -5.598 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.047 6.398 -4.345 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.254 3.645 -4.463 1.00 0.00 C ATOM 0 H ILE A 34 3.361 6.791 -6.520 1.00 0.00 H new ATOM 0 HA ILE A 34 5.771 8.025 -5.992 1.00 0.00 H new ATOM 0 HB ILE A 34 6.172 6.261 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.487 4.477 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.237 4.460 -6.172 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.978 5.719 -3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.075 7.427 -3.986 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.178 6.262 -4.989 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.268 2.633 -4.867 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.109 3.783 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.332 3.800 -3.902 1.00 0.00 H new ATOM 494 N HIS A 35 5.959 5.913 -8.415 1.00 0.00 N ATOM 495 CA HIS A 35 6.828 5.333 -9.434 1.00 0.00 C ATOM 496 C HIS A 35 6.817 6.180 -10.703 1.00 0.00 C ATOM 497 O HIS A 35 7.832 6.305 -11.389 1.00 0.00 O ATOM 498 CB HIS A 35 6.389 3.905 -9.757 1.00 0.00 C ATOM 499 CG HIS A 35 6.236 3.037 -8.545 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.305 2.600 -7.793 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.129 2.527 -7.956 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.863 1.857 -6.794 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.546 1.798 -6.870 1.00 0.00 N ATOM 0 H HIS A 35 4.962 5.842 -8.620 1.00 0.00 H new ATOM 0 HA HIS A 35 7.844 5.312 -9.040 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.440 3.938 -10.293 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.119 3.452 -10.428 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.284 2.816 -7.979 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.108 2.667 -8.280 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.475 1.379 -6.043 1.00 0.00 H new ATOM 511 N THR A 36 5.661 6.761 -11.011 1.00 0.00 N ATOM 512 CA THR A 36 5.517 7.594 -12.198 1.00 0.00 C ATOM 513 C THR A 36 5.891 9.042 -11.903 1.00 0.00 C ATOM 514 O THR A 36 5.116 9.960 -12.166 1.00 0.00 O ATOM 515 CB THR A 36 4.077 7.549 -12.745 1.00 0.00 C ATOM 516 OG1 THR A 36 3.148 7.409 -11.665 1.00 0.00 O ATOM 517 CG2 THR A 36 3.905 6.397 -13.722 1.00 0.00 C ATOM 0 H THR A 36 4.811 6.670 -10.454 1.00 0.00 H new ATOM 0 HA THR A 36 6.196 7.192 -12.950 1.00 0.00 H new ATOM 0 HB THR A 36 3.882 8.483 -13.272 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.236 6.516 -11.272 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.881 6.386 -14.095 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.594 6.523 -14.557 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.117 5.456 -13.215 1.00 0.00 H new ATOM 525 N GLY A 37 7.086 9.239 -11.354 1.00 0.00 N ATOM 526 CA GLY A 37 7.543 10.579 -11.032 1.00 0.00 C ATOM 527 C GLY A 37 8.389 11.183 -12.135 1.00 0.00 C ATOM 528 O GLY A 37 7.931 12.062 -12.865 1.00 0.00 O ATOM 0 H GLY A 37 7.746 8.495 -11.126 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.680 11.219 -10.848 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.122 10.550 -10.109 1.00 0.00 H new ATOM 532 N GLU A 38 9.626 10.713 -12.255 1.00 0.00 N ATOM 533 CA GLU A 38 10.538 11.216 -13.276 1.00 0.00 C ATOM 534 C GLU A 38 10.420 10.401 -14.560 1.00 0.00 C ATOM 535 O GLU A 38 10.322 9.174 -14.524 1.00 0.00 O ATOM 536 CB GLU A 38 11.980 11.179 -12.766 1.00 0.00 C ATOM 537 CG GLU A 38 12.981 11.800 -13.725 1.00 0.00 C ATOM 538 CD GLU A 38 14.413 11.418 -13.403 1.00 0.00 C ATOM 539 OE1 GLU A 38 14.992 12.016 -12.472 1.00 0.00 O ATOM 540 OE2 GLU A 38 14.954 10.521 -14.082 1.00 0.00 O ATOM 0 H GLU A 38 10.020 9.985 -11.659 1.00 0.00 H new ATOM 0 HA GLU A 38 10.264 12.248 -13.495 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.032 11.702 -11.811 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.264 10.143 -12.578 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.746 11.487 -14.742 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.883 12.885 -13.694 1.00 0.00 H new ATOM 547 N LYS A 39 10.429 11.092 -15.695 1.00 0.00 N ATOM 548 CA LYS A 39 10.324 10.435 -16.993 1.00 0.00 C ATOM 549 C LYS A 39 11.603 9.673 -17.322 1.00 0.00 C ATOM 550 O LYS A 39 12.695 10.022 -16.873 1.00 0.00 O ATOM 551 CB LYS A 39 10.035 11.465 -18.087 1.00 0.00 C ATOM 552 CG LYS A 39 8.683 12.142 -17.943 1.00 0.00 C ATOM 553 CD LYS A 39 8.246 12.796 -19.244 1.00 0.00 C ATOM 554 CE LYS A 39 6.777 13.187 -19.204 1.00 0.00 C ATOM 555 NZ LYS A 39 6.173 13.213 -20.566 1.00 0.00 N ATOM 0 H LYS A 39 10.508 12.108 -15.742 1.00 0.00 H new ATOM 0 HA LYS A 39 9.500 9.723 -16.946 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.816 12.225 -18.074 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.084 10.974 -19.059 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.938 11.408 -17.635 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.733 12.894 -17.156 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.854 13.681 -19.430 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.419 12.110 -20.073 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.230 12.482 -18.578 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.675 14.169 -18.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.171 13.484 -20.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.678 13.904 -21.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.247 12.269 -20.997 1.00 0.00 H new ATOM 569 N PRO A 40 11.468 8.608 -18.126 1.00 0.00 N ATOM 570 CA PRO A 40 12.603 7.775 -18.534 1.00 0.00 C ATOM 571 C PRO A 40 13.540 8.503 -19.493 1.00 0.00 C ATOM 572 O PRO A 40 13.186 9.540 -20.054 1.00 0.00 O ATOM 573 CB PRO A 40 11.939 6.588 -19.235 1.00 0.00 C ATOM 574 CG PRO A 40 10.630 7.114 -19.714 1.00 0.00 C ATOM 575 CD PRO A 40 10.196 8.134 -18.698 1.00 0.00 C ATOM 0 HA PRO A 40 13.226 7.492 -17.686 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.548 6.227 -20.064 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.803 5.750 -18.551 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.728 7.565 -20.702 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.896 6.313 -19.801 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.635 8.947 -19.159 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.552 7.694 -17.937 1.00 0.00 H new ATOM 583 N SER A 41 14.736 7.953 -19.676 1.00 0.00 N ATOM 584 CA SER A 41 15.725 8.552 -20.565 1.00 0.00 C ATOM 585 C SER A 41 15.633 7.950 -21.964 1.00 0.00 C ATOM 586 O SER A 41 15.318 6.772 -22.126 1.00 0.00 O ATOM 587 CB SER A 41 17.134 8.352 -20.003 1.00 0.00 C ATOM 588 OG SER A 41 17.421 6.976 -19.823 1.00 0.00 O ATOM 0 H SER A 41 15.044 7.094 -19.221 1.00 0.00 H new ATOM 0 HA SER A 41 15.517 9.620 -20.633 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.865 8.794 -20.680 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.226 8.874 -19.050 1.00 0.00 H new ATOM 0 HG SER A 41 18.328 6.875 -19.465 1.00 0.00 H new ATOM 594 N GLY A 42 15.911 8.770 -22.973 1.00 0.00 N ATOM 595 CA GLY A 42 15.854 8.303 -24.346 1.00 0.00 C ATOM 596 C GLY A 42 16.149 9.403 -25.346 1.00 0.00 C ATOM 597 O GLY A 42 16.755 10.423 -25.018 1.00 0.00 O ATOM 0 H GLY A 42 16.175 9.749 -22.864 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.570 7.492 -24.481 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.865 7.891 -24.545 1.00 0.00 H new ATOM 601 N PRO A 43 15.716 9.200 -26.599 1.00 0.00 N ATOM 602 CA PRO A 43 15.928 10.172 -27.676 1.00 0.00 C ATOM 603 C PRO A 43 15.095 11.436 -27.488 1.00 0.00 C ATOM 604 O PRO A 43 13.876 11.370 -27.330 1.00 0.00 O ATOM 605 CB PRO A 43 15.478 9.417 -28.929 1.00 0.00 C ATOM 606 CG PRO A 43 14.508 8.401 -28.431 1.00 0.00 C ATOM 607 CD PRO A 43 14.987 8.008 -27.061 1.00 0.00 C ATOM 0 HA PRO A 43 16.962 10.516 -27.717 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.012 10.089 -29.650 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.322 8.945 -29.432 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.499 8.812 -28.389 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.472 7.537 -29.095 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.156 7.764 -26.399 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.633 7.131 -27.098 1.00 0.00 H new ATOM 615 N SER A 44 15.761 12.586 -27.508 1.00 0.00 N ATOM 616 CA SER A 44 15.083 13.865 -27.336 1.00 0.00 C ATOM 617 C SER A 44 14.570 14.392 -28.673 1.00 0.00 C ATOM 618 O SER A 44 13.393 14.724 -28.812 1.00 0.00 O ATOM 619 CB SER A 44 16.028 14.887 -26.701 1.00 0.00 C ATOM 620 OG SER A 44 16.135 14.683 -25.303 1.00 0.00 O ATOM 0 H SER A 44 16.770 12.658 -27.642 1.00 0.00 H new ATOM 0 HA SER A 44 14.231 13.710 -26.675 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.014 14.809 -27.159 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.664 15.895 -26.898 1.00 0.00 H new ATOM 0 HG SER A 44 16.746 15.348 -24.921 1.00 0.00 H new ATOM 626 N SER A 45 15.463 14.465 -29.655 1.00 0.00 N ATOM 627 CA SER A 45 15.104 14.955 -30.980 1.00 0.00 C ATOM 628 C SER A 45 14.367 13.881 -31.775 1.00 0.00 C ATOM 629 O SER A 45 14.836 12.749 -31.893 1.00 0.00 O ATOM 630 CB SER A 45 16.355 15.399 -31.740 1.00 0.00 C ATOM 631 OG SER A 45 16.847 16.630 -31.238 1.00 0.00 O ATOM 0 H SER A 45 16.441 14.191 -29.558 1.00 0.00 H new ATOM 0 HA SER A 45 14.441 15.811 -30.856 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.127 14.634 -31.655 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.123 15.502 -32.800 1.00 0.00 H new ATOM 0 HG SER A 45 17.648 16.891 -31.739 1.00 0.00 H new ATOM 637 N GLY A 46 13.210 14.245 -32.318 1.00 0.00 N ATOM 638 CA GLY A 46 12.426 13.302 -33.095 1.00 0.00 C ATOM 639 C GLY A 46 11.086 13.872 -33.518 1.00 0.00 C ATOM 640 O GLY A 46 11.050 14.716 -34.413 1.00 0.00 O ATOM 0 H GLY A 46 12.801 15.176 -32.234 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.989 13.010 -33.981 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.264 12.398 -32.508 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 4.053 0.608 -6.659 1.00 0.00 ZN