USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 1.6 K(o=-0.45,f=-7.3!) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.05! K(o=-0.45!,f=-7.3) USER MOD Set 2.1: A 10 TYR OH : rot -41:sc= 0.78 USER MOD Set 2.2: A 44 ASN : amide:sc= 0.361 K(o=1.1,f=-6.7!) USER MOD Single : A 11 THR OG1 : rot -57:sc= 0.467 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 35 TYR OH : rot -12:sc= -0.0724 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.878 K(o=0.88,f=-7.3!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -160:sc= 0.293 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 74:sc= 0.435 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.607 5.202 9.965 1.00 0.98 N ATOM 26 CA PRO A 2 -7.425 5.863 8.959 1.00 0.83 C ATOM 27 C PRO A 2 -8.200 4.844 8.129 1.00 0.78 C ATOM 28 O PRO A 2 -7.740 3.723 7.919 1.00 1.01 O ATOM 29 CB PRO A 2 -6.465 6.623 8.045 1.00 0.82 C ATOM 30 CG PRO A 2 -5.080 6.027 8.315 1.00 0.92 C ATOM 31 CD PRO A 2 -5.193 5.281 9.643 1.00 1.00 C ATOM 0 HA PRO A 2 -8.148 6.525 9.437 1.00 0.83 H new ATOM 0 HB2 PRO A 2 -6.745 6.505 6.998 1.00 0.82 H new ATOM 0 HB3 PRO A 2 -6.481 7.691 8.261 1.00 0.82 H new ATOM 0 HG2 PRO A 2 -4.783 5.352 7.513 1.00 0.92 H new ATOM 0 HG3 PRO A 2 -4.323 6.809 8.370 1.00 0.92 H new ATOM 0 HD2 PRO A 2 -4.759 4.284 9.564 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.647 5.805 10.428 1.00 1.00 H new ATOM 39 N ASP A 3 -9.345 5.265 7.590 1.00 0.64 N ATOM 40 CA ASP A 3 -10.179 4.402 6.769 1.00 0.58 C ATOM 41 C ASP A 3 -9.450 3.945 5.499 1.00 0.56 C ATOM 42 O ASP A 3 -9.611 2.807 5.055 1.00 0.53 O ATOM 43 CB ASP A 3 -11.500 5.103 6.450 1.00 0.70 C ATOM 44 CG ASP A 3 -12.542 4.081 6.018 1.00 2.32 C ATOM 45 OD1 ASP A 3 -12.946 3.291 6.899 1.00 3.54 O ATOM 46 OD2 ASP A 3 -12.914 4.115 4.828 1.00 3.28 O ATOM 0 H ASP A 3 -9.714 6.208 7.712 1.00 0.64 H new ATOM 0 HA ASP A 3 -10.401 3.497 7.335 1.00 0.58 H new ATOM 0 HB2 ASP A 3 -11.853 5.646 7.326 1.00 0.70 H new ATOM 0 HB3 ASP A 3 -11.349 5.837 5.659 1.00 0.70 H new ATOM 51 N PHE A 4 -8.566 4.792 4.950 1.00 0.63 N ATOM 52 CA PHE A 4 -7.783 4.390 3.785 1.00 0.67 C ATOM 53 C PHE A 4 -6.948 3.150 4.092 1.00 0.63 C ATOM 54 O PHE A 4 -6.613 2.385 3.195 1.00 0.69 O ATOM 55 CB PHE A 4 -6.912 5.526 3.231 1.00 0.78 C ATOM 56 CG PHE A 4 -5.703 5.936 4.055 1.00 0.76 C ATOM 57 CD1 PHE A 4 -4.562 5.111 4.101 1.00 0.74 C ATOM 58 CD2 PHE A 4 -5.664 7.197 4.682 1.00 0.88 C ATOM 59 CE1 PHE A 4 -3.454 5.473 4.880 1.00 0.80 C ATOM 60 CE2 PHE A 4 -4.543 7.572 5.443 1.00 0.98 C ATOM 61 CZ PHE A 4 -3.455 6.691 5.576 1.00 0.95 C ATOM 0 H PHE A 4 -8.382 5.737 5.288 1.00 0.63 H new ATOM 0 HA PHE A 4 -8.495 4.140 2.999 1.00 0.67 H new ATOM 0 HB2 PHE A 4 -6.563 5.233 2.241 1.00 0.78 H new ATOM 0 HB3 PHE A 4 -7.545 6.404 3.099 1.00 0.78 H new ATOM 0 HD1 PHE A 4 -4.541 4.193 3.532 1.00 0.74 H new ATOM 0 HD2 PHE A 4 -6.497 7.877 4.578 1.00 0.88 H new ATOM 0 HE1 PHE A 4 -2.600 4.815 4.944 1.00 0.80 H new ATOM 0 HE2 PHE A 4 -4.517 8.538 5.926 1.00 0.98 H new ATOM 0 HZ PHE A 4 -2.622 6.951 6.212 1.00 0.95 H new ATOM 71 N CYS A 5 -6.610 2.917 5.365 1.00 0.59 N ATOM 72 CA CYS A 5 -5.797 1.773 5.737 1.00 0.60 C ATOM 73 C CYS A 5 -6.524 0.449 5.479 1.00 0.55 C ATOM 74 O CYS A 5 -5.920 -0.612 5.604 1.00 0.76 O ATOM 75 CB CYS A 5 -5.348 1.907 7.195 1.00 0.73 C ATOM 76 SG CYS A 5 -3.633 1.413 7.441 1.00 1.27 S ATOM 0 H CYS A 5 -6.890 3.509 6.147 1.00 0.59 H new ATOM 0 HA CYS A 5 -4.909 1.759 5.105 1.00 0.60 H new ATOM 0 HB2 CYS A 5 -5.474 2.941 7.516 1.00 0.73 H new ATOM 0 HB3 CYS A 5 -5.992 1.296 7.827 1.00 0.73 H new ATOM 81 N LEU A 6 -7.818 0.493 5.132 1.00 0.46 N ATOM 82 CA LEU A 6 -8.589 -0.678 4.749 1.00 0.52 C ATOM 83 C LEU A 6 -8.772 -0.781 3.227 1.00 0.64 C ATOM 84 O LEU A 6 -9.384 -1.750 2.775 1.00 0.82 O ATOM 85 CB LEU A 6 -9.939 -0.665 5.485 1.00 0.50 C ATOM 86 CG LEU A 6 -9.766 -0.529 7.016 1.00 0.51 C ATOM 87 CD1 LEU A 6 -10.121 0.888 7.476 1.00 0.52 C ATOM 88 CD2 LEU A 6 -10.616 -1.543 7.784 1.00 0.61 C ATOM 0 H LEU A 6 -8.357 1.359 5.112 1.00 0.46 H new ATOM 0 HA LEU A 6 -8.033 -1.568 5.045 1.00 0.52 H new ATOM 0 HB2 LEU A 6 -10.545 0.161 5.114 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -10.482 -1.584 5.262 1.00 0.50 H new ATOM 0 HG LEU A 6 -8.718 -0.732 7.235 1.00 0.51 H new ATOM 0 HD11 LEU A 6 -9.993 0.963 8.556 1.00 0.52 H new ATOM 0 HD12 LEU A 6 -9.466 1.606 6.982 1.00 0.52 H new ATOM 0 HD13 LEU A 6 -11.157 1.105 7.218 1.00 0.52 H new ATOM 0 HD21 LEU A 6 -10.462 -1.410 8.855 1.00 0.61 H new ATOM 0 HD22 LEU A 6 -11.669 -1.389 7.547 1.00 0.61 H new ATOM 0 HD23 LEU A 6 -10.324 -2.553 7.498 1.00 0.61 H new ATOM 100 N GLU A 7 -8.279 0.172 2.419 1.00 0.66 N ATOM 101 CA GLU A 7 -8.494 0.124 0.979 1.00 0.86 C ATOM 102 C GLU A 7 -7.663 -1.016 0.358 1.00 0.79 C ATOM 103 O GLU A 7 -6.537 -1.257 0.803 1.00 0.61 O ATOM 104 CB GLU A 7 -8.256 1.513 0.350 1.00 1.09 C ATOM 105 CG GLU A 7 -6.796 1.870 0.019 1.00 1.47 C ATOM 106 CD GLU A 7 -6.614 3.319 -0.438 1.00 1.51 C ATOM 107 OE1 GLU A 7 -7.263 4.209 0.155 1.00 2.19 O ATOM 108 OE2 GLU A 7 -5.801 3.534 -1.365 1.00 2.35 O ATOM 0 H GLU A 7 -7.736 0.973 2.742 1.00 0.66 H new ATOM 0 HA GLU A 7 -9.534 -0.115 0.759 1.00 0.86 H new ATOM 0 HB2 GLU A 7 -8.841 1.578 -0.568 1.00 1.09 H new ATOM 0 HB3 GLU A 7 -8.647 2.269 1.031 1.00 1.09 H new ATOM 0 HG2 GLU A 7 -6.178 1.694 0.899 1.00 1.47 H new ATOM 0 HG3 GLU A 7 -6.435 1.202 -0.763 1.00 1.47 H new ATOM 115 N PRO A 8 -8.203 -1.739 -0.642 1.00 1.06 N ATOM 116 CA PRO A 8 -7.509 -2.839 -1.306 1.00 1.09 C ATOM 117 C PRO A 8 -6.259 -2.332 -2.041 1.00 1.06 C ATOM 118 O PRO A 8 -6.123 -1.128 -2.262 1.00 1.09 O ATOM 119 CB PRO A 8 -8.541 -3.434 -2.277 1.00 1.24 C ATOM 120 CG PRO A 8 -9.444 -2.246 -2.594 1.00 1.30 C ATOM 121 CD PRO A 8 -9.499 -1.506 -1.259 1.00 1.32 C ATOM 0 HA PRO A 8 -7.151 -3.588 -0.600 1.00 1.09 H new ATOM 0 HB2 PRO A 8 -8.067 -3.831 -3.175 1.00 1.24 H new ATOM 0 HB3 PRO A 8 -9.098 -4.253 -1.821 1.00 1.24 H new ATOM 0 HG2 PRO A 8 -9.031 -1.622 -3.387 1.00 1.30 H new ATOM 0 HG3 PRO A 8 -10.433 -2.565 -2.922 1.00 1.30 H new ATOM 0 HD2 PRO A 8 -9.680 -0.441 -1.406 1.00 1.32 H new ATOM 0 HD3 PRO A 8 -10.307 -1.883 -0.632 1.00 1.32 H new ATOM 129 N PRO A 9 -5.342 -3.228 -2.440 1.00 1.01 N ATOM 130 CA PRO A 9 -4.111 -2.826 -3.091 1.00 0.96 C ATOM 131 C PRO A 9 -4.420 -2.263 -4.481 1.00 0.91 C ATOM 132 O PRO A 9 -4.717 -3.003 -5.417 1.00 0.97 O ATOM 133 CB PRO A 9 -3.233 -4.079 -3.138 1.00 0.92 C ATOM 134 CG PRO A 9 -4.247 -5.224 -3.138 1.00 0.91 C ATOM 135 CD PRO A 9 -5.413 -4.675 -2.315 1.00 1.00 C ATOM 0 HA PRO A 9 -3.590 -2.031 -2.557 1.00 0.96 H new ATOM 0 HB2 PRO A 9 -2.607 -4.097 -4.030 1.00 0.92 H new ATOM 0 HB3 PRO A 9 -2.565 -4.134 -2.278 1.00 0.92 H new ATOM 0 HG2 PRO A 9 -4.558 -5.483 -4.150 1.00 0.91 H new ATOM 0 HG3 PRO A 9 -3.831 -6.127 -2.691 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -6.365 -5.053 -2.687 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -5.333 -4.981 -1.272 1.00 1.00 H new ATOM 143 N TYR A 10 -4.270 -0.948 -4.626 1.00 0.91 N ATOM 144 CA TYR A 10 -4.418 -0.240 -5.883 1.00 0.87 C ATOM 145 C TYR A 10 -3.097 -0.340 -6.672 1.00 1.05 C ATOM 146 O TYR A 10 -2.054 0.071 -6.180 1.00 1.50 O ATOM 147 CB TYR A 10 -4.801 1.225 -5.578 1.00 0.95 C ATOM 148 CG TYR A 10 -3.620 2.090 -5.214 1.00 3.09 C ATOM 149 CD1 TYR A 10 -2.955 1.905 -3.986 1.00 5.61 C ATOM 150 CD2 TYR A 10 -3.018 2.850 -6.227 1.00 2.85 C ATOM 151 CE1 TYR A 10 -1.679 2.451 -3.793 1.00 7.82 C ATOM 152 CE2 TYR A 10 -1.810 3.501 -5.979 1.00 5.04 C ATOM 153 CZ TYR A 10 -1.125 3.288 -4.773 1.00 7.53 C ATOM 154 OH TYR A 10 -0.225 4.236 -4.382 1.00 9.57 O ATOM 0 H TYR A 10 -4.035 -0.334 -3.846 1.00 0.91 H new ATOM 0 HA TYR A 10 -5.206 -0.678 -6.495 1.00 0.87 H new ATOM 0 HB2 TYR A 10 -5.299 1.651 -6.449 1.00 0.95 H new ATOM 0 HB3 TYR A 10 -5.520 1.242 -4.759 1.00 0.95 H new ATOM 0 HD1 TYR A 10 -3.428 1.343 -3.194 1.00 5.61 H new ATOM 0 HD2 TYR A 10 -3.488 2.931 -7.196 1.00 2.85 H new ATOM 0 HE1 TYR A 10 -1.124 2.228 -2.893 1.00 7.82 H new ATOM 0 HE2 TYR A 10 -1.400 4.172 -6.719 1.00 5.04 H new ATOM 0 HH TYR A 10 -0.526 4.648 -3.545 1.00 9.57 H new ATOM 164 N THR A 11 -3.104 -0.881 -7.899 1.00 0.82 N ATOM 165 CA THR A 11 -1.863 -0.867 -8.682 1.00 0.86 C ATOM 166 C THR A 11 -1.619 0.564 -9.158 1.00 0.98 C ATOM 167 O THR A 11 -0.480 1.019 -9.214 1.00 1.18 O ATOM 168 CB THR A 11 -1.855 -1.933 -9.797 1.00 0.72 C ATOM 169 OG1 THR A 11 -1.451 -3.154 -9.215 1.00 1.00 O ATOM 170 CG2 THR A 11 -0.856 -1.665 -10.927 1.00 0.64 C ATOM 0 H THR A 11 -3.910 -1.312 -8.351 1.00 0.82 H new ATOM 0 HA THR A 11 -1.017 -1.160 -8.060 1.00 0.86 H new ATOM 0 HB THR A 11 -2.858 -1.934 -10.224 1.00 0.72 H new ATOM 0 HG1 THR A 11 -0.574 -3.041 -8.793 1.00 1.00 H new ATOM 0 HG21 THR A 11 -0.919 -2.464 -11.666 1.00 0.64 H new ATOM 0 HG22 THR A 11 -1.091 -0.713 -11.402 1.00 0.64 H new ATOM 0 HG23 THR A 11 0.154 -1.627 -10.519 1.00 0.64 H new ATOM 178 N GLY A 12 -2.693 1.290 -9.470 1.00 1.05 N ATOM 179 CA GLY A 12 -2.586 2.601 -10.078 1.00 1.36 C ATOM 180 C GLY A 12 -2.363 2.409 -11.578 1.00 1.31 C ATOM 181 O GLY A 12 -1.567 1.563 -11.983 1.00 1.42 O ATOM 0 H GLY A 12 -3.652 0.982 -9.307 1.00 1.05 H new ATOM 0 HA2 GLY A 12 -3.492 3.179 -9.898 1.00 1.36 H new ATOM 0 HA3 GLY A 12 -1.759 3.159 -9.638 1.00 1.36 H new ATOM 185 N PRO A 13 -3.081 3.143 -12.432 1.00 1.31 N ATOM 186 CA PRO A 13 -3.057 2.921 -13.868 1.00 1.32 C ATOM 187 C PRO A 13 -1.764 3.486 -14.478 1.00 1.20 C ATOM 188 O PRO A 13 -1.837 4.415 -15.280 1.00 1.87 O ATOM 189 CB PRO A 13 -4.329 3.621 -14.371 1.00 1.61 C ATOM 190 CG PRO A 13 -4.500 4.783 -13.388 1.00 1.65 C ATOM 191 CD PRO A 13 -4.029 4.180 -12.063 1.00 1.49 C ATOM 0 HA PRO A 13 -3.054 1.869 -14.153 1.00 1.32 H new ATOM 0 HB2 PRO A 13 -4.216 3.974 -15.396 1.00 1.61 H new ATOM 0 HB3 PRO A 13 -5.189 2.952 -14.357 1.00 1.61 H new ATOM 0 HG2 PRO A 13 -3.900 5.647 -13.675 1.00 1.65 H new ATOM 0 HG3 PRO A 13 -5.536 5.118 -13.334 1.00 1.65 H new ATOM 0 HD2 PRO A 13 -3.561 4.935 -11.431 1.00 1.49 H new ATOM 0 HD3 PRO A 13 -4.865 3.767 -11.499 1.00 1.49 H new ATOM 199 N CYS A 14 -0.585 2.951 -14.112 1.00 0.91 N ATOM 200 CA CYS A 14 0.687 3.439 -14.650 1.00 0.78 C ATOM 201 C CYS A 14 1.559 2.311 -15.203 1.00 0.91 C ATOM 202 O CYS A 14 1.559 1.199 -14.678 1.00 1.35 O ATOM 203 CB CYS A 14 1.392 4.284 -13.594 1.00 0.99 C ATOM 204 SG CYS A 14 0.563 5.885 -13.403 1.00 1.49 S ATOM 0 H CYS A 14 -0.492 2.183 -13.447 1.00 0.91 H new ATOM 0 HA CYS A 14 0.485 4.076 -15.511 1.00 0.78 H new ATOM 0 HB2 CYS A 14 1.398 3.755 -12.641 1.00 0.99 H new ATOM 0 HB3 CYS A 14 2.433 4.439 -13.879 1.00 0.99 H new ATOM 209 N LYS A 15 2.274 2.582 -16.306 1.00 1.02 N ATOM 210 CA LYS A 15 2.827 1.537 -17.172 1.00 1.26 C ATOM 211 C LYS A 15 4.203 1.132 -16.651 1.00 1.21 C ATOM 212 O LYS A 15 5.217 1.290 -17.324 1.00 1.98 O ATOM 213 CB LYS A 15 2.864 1.996 -18.646 1.00 1.67 C ATOM 214 CG LYS A 15 1.521 1.860 -19.391 1.00 2.22 C ATOM 215 CD LYS A 15 1.304 0.442 -19.956 1.00 2.07 C ATOM 216 CE LYS A 15 0.070 0.395 -20.878 1.00 3.31 C ATOM 217 NZ LYS A 15 -0.150 -0.939 -21.479 1.00 4.12 N ATOM 0 H LYS A 15 2.483 3.530 -16.619 1.00 1.02 H new ATOM 0 HA LYS A 15 2.181 0.659 -17.146 1.00 1.26 H new ATOM 0 HB2 LYS A 15 3.181 3.038 -18.681 1.00 1.67 H new ATOM 0 HB3 LYS A 15 3.619 1.415 -19.175 1.00 1.67 H new ATOM 0 HG2 LYS A 15 0.705 2.106 -18.712 1.00 2.22 H new ATOM 0 HG3 LYS A 15 1.486 2.582 -20.206 1.00 2.22 H new ATOM 0 HD2 LYS A 15 2.188 0.129 -20.511 1.00 2.07 H new ATOM 0 HD3 LYS A 15 1.176 -0.264 -19.136 1.00 2.07 H new ATOM 0 HE2 LYS A 15 -0.814 0.681 -20.308 1.00 3.31 H new ATOM 0 HE3 LYS A 15 0.189 1.131 -21.673 1.00 3.31 H new ATOM 0 HZ1 LYS A 15 -0.992 -0.911 -22.088 1.00 4.12 H new ATOM 0 HZ2 LYS A 15 0.680 -1.205 -22.047 1.00 4.12 H new ATOM 0 HZ3 LYS A 15 -0.292 -1.641 -20.725 1.00 4.12 H new ATOM 231 N ALA A 16 4.219 0.596 -15.434 1.00 0.69 N ATOM 232 CA ALA A 16 5.421 0.168 -14.743 1.00 0.65 C ATOM 233 C ALA A 16 5.008 -0.842 -13.671 1.00 0.64 C ATOM 234 O ALA A 16 3.823 -1.155 -13.556 1.00 0.70 O ATOM 235 CB ALA A 16 6.126 1.406 -14.179 1.00 0.63 C ATOM 0 H ALA A 16 3.369 0.445 -14.890 1.00 0.69 H new ATOM 0 HA ALA A 16 6.133 -0.326 -15.404 1.00 0.65 H new ATOM 0 HB1 ALA A 16 7.033 1.102 -13.656 1.00 0.63 H new ATOM 0 HB2 ALA A 16 6.387 2.080 -14.995 1.00 0.63 H new ATOM 0 HB3 ALA A 16 5.461 1.919 -13.484 1.00 0.63 H new ATOM 241 N ARG A 17 5.976 -1.416 -12.952 1.00 0.62 N ATOM 242 CA ARG A 17 5.749 -2.288 -11.821 1.00 0.61 C ATOM 243 C ARG A 17 6.837 -1.965 -10.796 1.00 0.66 C ATOM 244 O ARG A 17 8.010 -1.921 -11.167 1.00 1.22 O ATOM 245 CB ARG A 17 5.849 -3.766 -12.222 1.00 0.67 C ATOM 246 CG ARG A 17 5.197 -4.209 -13.541 1.00 1.14 C ATOM 247 CD ARG A 17 6.108 -3.961 -14.757 1.00 1.75 C ATOM 248 NE ARG A 17 5.814 -4.885 -15.864 1.00 2.64 N ATOM 249 CZ ARG A 17 4.722 -4.846 -16.644 1.00 3.28 C ATOM 250 NH1 ARG A 17 3.794 -3.906 -16.439 1.00 3.20 N ATOM 251 NH2 ARG A 17 4.569 -5.750 -17.618 1.00 4.61 N ATOM 0 H ARG A 17 6.966 -1.276 -13.156 1.00 0.62 H new ATOM 0 HA ARG A 17 4.748 -2.128 -11.421 1.00 0.61 H new ATOM 0 HB2 ARG A 17 6.906 -4.027 -12.270 1.00 0.67 H new ATOM 0 HB3 ARG A 17 5.411 -4.359 -11.419 1.00 0.67 H new ATOM 0 HG2 ARG A 17 4.952 -5.270 -13.484 1.00 1.14 H new ATOM 0 HG3 ARG A 17 4.258 -3.672 -13.678 1.00 1.14 H new ATOM 0 HD2 ARG A 17 5.984 -2.934 -15.100 1.00 1.75 H new ATOM 0 HD3 ARG A 17 7.150 -4.073 -14.458 1.00 1.75 H new ATOM 0 HE ARG A 17 6.498 -5.617 -16.055 1.00 2.64 H new ATOM 0 HH11 ARG A 17 3.917 -3.222 -15.692 1.00 3.20 H new ATOM 0 HH12 ARG A 17 2.963 -3.873 -17.029 1.00 3.20 H new ATOM 0 HH21 ARG A 17 5.281 -6.466 -17.766 1.00 4.61 H new ATOM 0 HH22 ARG A 17 3.741 -5.724 -18.213 1.00 4.61 H new ATOM 265 N ILE A 18 6.462 -1.725 -9.542 1.00 0.37 N ATOM 266 CA ILE A 18 7.340 -1.343 -8.447 1.00 0.42 C ATOM 267 C ILE A 18 6.798 -2.033 -7.201 1.00 0.35 C ATOM 268 O ILE A 18 5.658 -1.782 -6.825 1.00 0.27 O ATOM 269 CB ILE A 18 7.314 0.190 -8.265 1.00 0.44 C ATOM 270 CG1 ILE A 18 7.733 0.887 -9.569 1.00 0.52 C ATOM 271 CG2 ILE A 18 8.216 0.616 -7.097 1.00 0.52 C ATOM 272 CD1 ILE A 18 7.884 2.405 -9.432 1.00 0.60 C ATOM 0 H ILE A 18 5.487 -1.796 -9.251 1.00 0.37 H new ATOM 0 HA ILE A 18 8.372 -1.636 -8.640 1.00 0.42 H new ATOM 0 HB ILE A 18 6.295 0.494 -8.026 1.00 0.44 H new ATOM 0 HG12 ILE A 18 8.679 0.465 -9.909 1.00 0.52 H new ATOM 0 HG13 ILE A 18 6.993 0.672 -10.340 1.00 0.52 H new ATOM 0 HG21 ILE A 18 8.182 1.700 -6.988 1.00 0.52 H new ATOM 0 HG22 ILE A 18 7.866 0.147 -6.177 1.00 0.52 H new ATOM 0 HG23 ILE A 18 9.241 0.303 -7.296 1.00 0.52 H new ATOM 0 HD11 ILE A 18 8.181 2.829 -10.391 1.00 0.60 H new ATOM 0 HD12 ILE A 18 6.933 2.839 -9.123 1.00 0.60 H new ATOM 0 HD13 ILE A 18 8.645 2.629 -8.685 1.00 0.60 H new ATOM 284 N ILE A 19 7.578 -2.895 -6.546 1.00 0.39 N ATOM 285 CA ILE A 19 7.139 -3.493 -5.293 1.00 0.33 C ATOM 286 C ILE A 19 6.890 -2.377 -4.268 1.00 0.34 C ATOM 287 O ILE A 19 7.736 -1.500 -4.069 1.00 0.43 O ATOM 288 CB ILE A 19 8.152 -4.541 -4.794 1.00 0.38 C ATOM 289 CG1 ILE A 19 8.464 -5.626 -5.846 1.00 0.43 C ATOM 290 CG2 ILE A 19 7.654 -5.194 -3.493 1.00 0.39 C ATOM 291 CD1 ILE A 19 7.239 -6.405 -6.336 1.00 0.46 C ATOM 0 H ILE A 19 8.503 -3.189 -6.860 1.00 0.39 H new ATOM 0 HA ILE A 19 6.203 -4.030 -5.447 1.00 0.33 H new ATOM 0 HB ILE A 19 9.083 -4.007 -4.603 1.00 0.38 H new ATOM 0 HG12 ILE A 19 8.947 -5.156 -6.703 1.00 0.43 H new ATOM 0 HG13 ILE A 19 9.181 -6.329 -5.423 1.00 0.43 H new ATOM 0 HG21 ILE A 19 8.382 -5.932 -3.155 1.00 0.39 H new ATOM 0 HG22 ILE A 19 7.529 -4.429 -2.727 1.00 0.39 H new ATOM 0 HG23 ILE A 19 6.698 -5.685 -3.675 1.00 0.39 H new ATOM 0 HD11 ILE A 19 7.550 -7.146 -7.072 1.00 0.46 H new ATOM 0 HD12 ILE A 19 6.766 -6.908 -5.492 1.00 0.46 H new ATOM 0 HD13 ILE A 19 6.528 -5.716 -6.792 1.00 0.46 H new ATOM 303 N ARG A 20 5.712 -2.401 -3.643 1.00 0.29 N ATOM 304 CA ARG A 20 5.302 -1.488 -2.589 1.00 0.31 C ATOM 305 C ARG A 20 4.525 -2.280 -1.549 1.00 0.28 C ATOM 306 O ARG A 20 4.323 -3.481 -1.723 1.00 0.29 O ATOM 307 CB ARG A 20 4.442 -0.358 -3.176 1.00 0.34 C ATOM 308 CG ARG A 20 5.302 0.705 -3.863 1.00 0.45 C ATOM 309 CD ARG A 20 6.145 1.483 -2.840 1.00 0.57 C ATOM 310 NE ARG A 20 7.537 1.614 -3.287 1.00 1.94 N ATOM 311 CZ ARG A 20 8.292 2.708 -3.092 1.00 2.40 C ATOM 312 NH1 ARG A 20 7.866 3.679 -2.273 1.00 2.42 N ATOM 313 NH2 ARG A 20 9.466 2.831 -3.720 1.00 3.63 N ATOM 0 H ARG A 20 4.992 -3.087 -3.871 1.00 0.29 H new ATOM 0 HA ARG A 20 6.174 -1.031 -2.121 1.00 0.31 H new ATOM 0 HB2 ARG A 20 3.734 -0.774 -3.893 1.00 0.34 H new ATOM 0 HB3 ARG A 20 3.856 0.105 -2.382 1.00 0.34 H new ATOM 0 HG2 ARG A 20 5.958 0.230 -4.593 1.00 0.45 H new ATOM 0 HG3 ARG A 20 4.662 1.396 -4.412 1.00 0.45 H new ATOM 0 HD2 ARG A 20 5.715 2.473 -2.688 1.00 0.57 H new ATOM 0 HD3 ARG A 20 6.116 0.972 -1.878 1.00 0.57 H new ATOM 0 HE ARG A 20 7.958 0.824 -3.777 1.00 1.94 H new ATOM 0 HH11 ARG A 20 6.968 3.588 -1.797 1.00 2.42 H new ATOM 0 HH12 ARG A 20 8.439 4.510 -2.125 1.00 2.42 H new ATOM 0 HH21 ARG A 20 9.788 2.094 -4.347 1.00 3.63 H new ATOM 0 HH22 ARG A 20 10.039 3.662 -3.572 1.00 3.63 H new ATOM 327 N TYR A 21 4.123 -1.621 -0.459 1.00 0.29 N ATOM 328 CA TYR A 21 3.400 -2.244 0.633 1.00 0.27 C ATOM 329 C TYR A 21 2.147 -1.435 0.929 1.00 0.28 C ATOM 330 O TYR A 21 2.031 -0.278 0.534 1.00 0.29 O ATOM 331 CB TYR A 21 4.248 -2.389 1.910 1.00 0.28 C ATOM 332 CG TYR A 21 5.667 -2.944 1.792 1.00 0.33 C ATOM 333 CD1 TYR A 21 6.613 -2.381 0.912 1.00 0.37 C ATOM 334 CD2 TYR A 21 6.077 -3.991 2.642 1.00 0.39 C ATOM 335 CE1 TYR A 21 7.840 -3.024 0.683 1.00 0.46 C ATOM 336 CE2 TYR A 21 7.370 -4.535 2.523 1.00 0.48 C ATOM 337 CZ TYR A 21 8.225 -4.098 1.499 1.00 0.51 C ATOM 338 OH TYR A 21 9.430 -4.705 1.311 1.00 0.66 O ATOM 0 H TYR A 21 4.297 -0.626 -0.316 1.00 0.29 H new ATOM 0 HA TYR A 21 3.138 -3.254 0.317 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.316 -1.405 2.375 1.00 0.28 H new ATOM 0 HB3 TYR A 21 3.699 -3.030 2.600 1.00 0.28 H new ATOM 0 HD1 TYR A 21 6.393 -1.450 0.411 1.00 0.37 H new ATOM 0 HD2 TYR A 21 5.397 -4.377 3.387 1.00 0.39 H new ATOM 0 HE1 TYR A 21 8.485 -2.693 -0.118 1.00 0.46 H new ATOM 0 HE2 TYR A 21 7.704 -5.289 3.220 1.00 0.48 H new ATOM 0 HH TYR A 21 9.537 -5.429 1.963 1.00 0.66 H new ATOM 348 N PHE A 22 1.213 -2.053 1.638 1.00 0.31 N ATOM 349 CA PHE A 22 -0.090 -1.499 1.977 1.00 0.34 C ATOM 350 C PHE A 22 -0.523 -2.167 3.269 1.00 0.31 C ATOM 351 O PHE A 22 -0.139 -3.314 3.510 1.00 0.30 O ATOM 352 CB PHE A 22 -1.140 -1.731 0.871 1.00 0.35 C ATOM 353 CG PHE A 22 -1.676 -3.147 0.699 1.00 0.25 C ATOM 354 CD1 PHE A 22 -0.818 -4.192 0.312 1.00 0.25 C ATOM 355 CD2 PHE A 22 -3.051 -3.403 0.862 1.00 0.34 C ATOM 356 CE1 PHE A 22 -1.322 -5.491 0.130 1.00 0.25 C ATOM 357 CE2 PHE A 22 -3.551 -4.704 0.694 1.00 0.32 C ATOM 358 CZ PHE A 22 -2.691 -5.747 0.309 1.00 0.26 C ATOM 0 H PHE A 22 1.348 -2.994 2.008 1.00 0.31 H new ATOM 0 HA PHE A 22 -0.011 -0.417 2.087 1.00 0.34 H new ATOM 0 HB2 PHE A 22 -1.986 -1.072 1.066 1.00 0.35 H new ATOM 0 HB3 PHE A 22 -0.704 -1.418 -0.078 1.00 0.35 H new ATOM 0 HD1 PHE A 22 0.232 -3.995 0.154 1.00 0.25 H new ATOM 0 HD2 PHE A 22 -3.723 -2.597 1.117 1.00 0.34 H new ATOM 0 HE1 PHE A 22 -0.655 -6.294 -0.148 1.00 0.25 H new ATOM 0 HE2 PHE A 22 -4.599 -4.904 0.861 1.00 0.32 H new ATOM 0 HZ PHE A 22 -3.082 -6.741 0.151 1.00 0.26 H new ATOM 368 N TYR A 23 -1.314 -1.483 4.096 1.00 0.33 N ATOM 369 CA TYR A 23 -2.034 -2.186 5.142 1.00 0.32 C ATOM 370 C TYR A 23 -3.189 -2.933 4.483 1.00 0.34 C ATOM 371 O TYR A 23 -3.929 -2.338 3.697 1.00 0.54 O ATOM 372 CB TYR A 23 -2.537 -1.198 6.181 1.00 0.32 C ATOM 373 CG TYR A 23 -2.998 -1.815 7.495 1.00 0.38 C ATOM 374 CD1 TYR A 23 -4.254 -2.446 7.577 1.00 0.52 C ATOM 375 CD2 TYR A 23 -2.270 -1.568 8.676 1.00 0.57 C ATOM 376 CE1 TYR A 23 -4.803 -2.773 8.829 1.00 0.60 C ATOM 377 CE2 TYR A 23 -2.835 -1.862 9.928 1.00 0.70 C ATOM 378 CZ TYR A 23 -4.111 -2.441 10.006 1.00 0.62 C ATOM 379 OH TYR A 23 -4.705 -2.621 11.220 1.00 0.80 O ATOM 0 H TYR A 23 -1.466 -0.475 4.061 1.00 0.33 H new ATOM 0 HA TYR A 23 -1.384 -2.894 5.657 1.00 0.32 H new ATOM 0 HB2 TYR A 23 -1.742 -0.483 6.393 1.00 0.32 H new ATOM 0 HB3 TYR A 23 -3.366 -0.635 5.752 1.00 0.32 H new ATOM 0 HD1 TYR A 23 -4.798 -2.680 6.674 1.00 0.52 H new ATOM 0 HD2 TYR A 23 -1.275 -1.152 8.618 1.00 0.57 H new ATOM 0 HE1 TYR A 23 -5.756 -3.279 8.886 1.00 0.60 H new ATOM 0 HE2 TYR A 23 -2.287 -1.642 10.832 1.00 0.70 H new ATOM 0 HH TYR A 23 -4.089 -2.343 11.930 1.00 0.80 H new ATOM 389 N ASN A 24 -3.333 -4.222 4.796 1.00 0.29 N ATOM 390 CA ASN A 24 -4.406 -5.053 4.282 1.00 0.31 C ATOM 391 C ASN A 24 -5.332 -5.415 5.423 1.00 0.30 C ATOM 392 O ASN A 24 -5.078 -6.385 6.137 1.00 0.37 O ATOM 393 CB ASN A 24 -3.828 -6.336 3.697 1.00 0.36 C ATOM 394 CG ASN A 24 -4.881 -7.259 3.119 1.00 0.42 C ATOM 395 OD1 ASN A 24 -6.030 -6.866 2.942 1.00 0.46 O ATOM 396 ND2 ASN A 24 -4.496 -8.497 2.831 1.00 0.53 N ATOM 0 H ASN A 24 -2.697 -4.717 5.421 1.00 0.29 H new ATOM 0 HA ASN A 24 -4.948 -4.509 3.508 1.00 0.31 H new ATOM 0 HB2 ASN A 24 -3.111 -6.080 2.917 1.00 0.36 H new ATOM 0 HB3 ASN A 24 -3.278 -6.866 4.474 1.00 0.36 H new ATOM 0 HD21 ASN A 24 -5.166 -9.163 2.447 1.00 0.53 H new ATOM 0 HD22 ASN A 24 -3.530 -8.782 2.994 1.00 0.53 H new ATOM 403 N ALA A 25 -6.446 -4.697 5.561 1.00 0.28 N ATOM 404 CA ALA A 25 -7.472 -5.071 6.516 1.00 0.29 C ATOM 405 C ALA A 25 -7.997 -6.495 6.318 1.00 0.37 C ATOM 406 O ALA A 25 -8.648 -7.012 7.223 1.00 0.45 O ATOM 407 CB ALA A 25 -8.622 -4.076 6.453 1.00 0.34 C ATOM 0 H ALA A 25 -6.655 -3.856 5.022 1.00 0.28 H new ATOM 0 HA ALA A 25 -7.007 -5.049 7.501 1.00 0.29 H new ATOM 0 HB1 ALA A 25 -9.390 -4.361 7.172 1.00 0.34 H new ATOM 0 HB2 ALA A 25 -8.254 -3.078 6.692 1.00 0.34 H new ATOM 0 HB3 ALA A 25 -9.047 -4.075 5.449 1.00 0.34 H new ATOM 413 N LYS A 26 -7.723 -7.158 5.183 1.00 0.42 N ATOM 414 CA LYS A 26 -8.161 -8.542 5.039 1.00 0.55 C ATOM 415 C LYS A 26 -7.389 -9.448 6.009 1.00 0.70 C ATOM 416 O LYS A 26 -7.898 -10.499 6.391 1.00 0.95 O ATOM 417 CB LYS A 26 -8.022 -9.004 3.581 1.00 0.80 C ATOM 418 CG LYS A 26 -8.946 -10.167 3.193 1.00 1.07 C ATOM 419 CD LYS A 26 -10.413 -9.719 3.083 1.00 1.93 C ATOM 420 CE LYS A 26 -11.236 -10.742 2.283 1.00 2.39 C ATOM 421 NZ LYS A 26 -12.646 -10.320 2.124 1.00 3.85 N ATOM 0 H LYS A 26 -7.220 -6.771 4.384 1.00 0.42 H new ATOM 0 HA LYS A 26 -9.218 -8.610 5.298 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -8.227 -8.159 2.924 1.00 0.80 H new ATOM 0 HB3 LYS A 26 -6.989 -9.302 3.404 1.00 0.80 H new ATOM 0 HG2 LYS A 26 -8.622 -10.587 2.241 1.00 1.07 H new ATOM 0 HG3 LYS A 26 -8.863 -10.960 3.936 1.00 1.07 H new ATOM 0 HD2 LYS A 26 -10.838 -9.603 4.080 1.00 1.93 H new ATOM 0 HD3 LYS A 26 -10.465 -8.744 2.598 1.00 1.93 H new ATOM 0 HE2 LYS A 26 -10.786 -10.879 1.300 1.00 2.39 H new ATOM 0 HE3 LYS A 26 -11.202 -11.708 2.787 1.00 2.39 H new ATOM 0 HZ1 LYS A 26 -13.164 -11.038 1.579 1.00 3.85 H new ATOM 0 HZ2 LYS A 26 -13.084 -10.214 3.061 1.00 3.85 H new ATOM 0 HZ3 LYS A 26 -12.682 -9.411 1.620 1.00 3.85 H new ATOM 435 N ALA A 27 -6.168 -9.044 6.391 1.00 0.68 N ATOM 436 CA ALA A 27 -5.314 -9.768 7.330 1.00 0.97 C ATOM 437 C ALA A 27 -5.159 -9.005 8.652 1.00 1.05 C ATOM 438 O ALA A 27 -4.972 -9.612 9.702 1.00 1.40 O ATOM 439 CB ALA A 27 -3.942 -9.982 6.690 1.00 1.12 C ATOM 0 H ALA A 27 -5.742 -8.184 6.045 1.00 0.68 H new ATOM 0 HA ALA A 27 -5.780 -10.728 7.554 1.00 0.97 H new ATOM 0 HB1 ALA A 27 -3.297 -10.522 7.384 1.00 1.12 H new ATOM 0 HB2 ALA A 27 -4.054 -10.561 5.773 1.00 1.12 H new ATOM 0 HB3 ALA A 27 -3.495 -9.016 6.456 1.00 1.12 H new ATOM 445 N GLY A 28 -5.184 -7.670 8.589 1.00 0.86 N ATOM 446 CA GLY A 28 -4.945 -6.777 9.711 1.00 1.05 C ATOM 447 C GLY A 28 -3.454 -6.495 9.907 1.00 1.05 C ATOM 448 O GLY A 28 -3.008 -6.328 11.039 1.00 1.98 O ATOM 0 H GLY A 28 -5.379 -7.171 7.721 1.00 0.86 H new ATOM 0 HA2 GLY A 28 -5.474 -5.838 9.547 1.00 1.05 H new ATOM 0 HA3 GLY A 28 -5.354 -7.218 10.620 1.00 1.05 H new ATOM 452 N LEU A 29 -2.675 -6.436 8.820 1.00 0.56 N ATOM 453 CA LEU A 29 -1.233 -6.237 8.864 1.00 0.49 C ATOM 454 C LEU A 29 -0.784 -5.639 7.528 1.00 0.45 C ATOM 455 O LEU A 29 -1.550 -5.620 6.563 1.00 0.63 O ATOM 456 CB LEU A 29 -0.568 -7.597 9.147 1.00 0.71 C ATOM 457 CG LEU A 29 0.676 -7.541 10.056 1.00 1.48 C ATOM 458 CD1 LEU A 29 0.750 -8.862 10.828 1.00 2.47 C ATOM 459 CD2 LEU A 29 1.992 -7.362 9.283 1.00 2.41 C ATOM 0 H LEU A 29 -3.041 -6.527 7.872 1.00 0.56 H new ATOM 0 HA LEU A 29 -0.942 -5.545 9.654 1.00 0.49 H new ATOM 0 HB2 LEU A 29 -1.305 -8.256 9.607 1.00 0.71 H new ATOM 0 HB3 LEU A 29 -0.284 -8.050 8.197 1.00 0.71 H new ATOM 0 HG LEU A 29 0.568 -6.674 10.708 1.00 1.48 H new ATOM 0 HD11 LEU A 29 1.622 -8.853 11.482 1.00 2.47 H new ATOM 0 HD12 LEU A 29 -0.152 -8.984 11.428 1.00 2.47 H new ATOM 0 HD13 LEU A 29 0.832 -9.690 10.124 1.00 2.47 H new ATOM 0 HD21 LEU A 29 2.825 -7.331 9.985 1.00 2.41 H new ATOM 0 HD22 LEU A 29 2.127 -8.198 8.596 1.00 2.41 H new ATOM 0 HD23 LEU A 29 1.958 -6.430 8.718 1.00 2.41 H new ATOM 471 N CYS A 30 0.459 -5.165 7.470 1.00 0.41 N ATOM 472 CA CYS A 30 1.114 -4.609 6.297 1.00 0.28 C ATOM 473 C CYS A 30 1.609 -5.746 5.404 1.00 0.36 C ATOM 474 O CYS A 30 2.272 -6.656 5.896 1.00 0.56 O ATOM 475 CB CYS A 30 2.269 -3.730 6.788 1.00 0.32 C ATOM 476 SG CYS A 30 1.804 -2.413 7.949 1.00 0.44 S ATOM 0 H CYS A 30 1.067 -5.160 8.289 1.00 0.41 H new ATOM 0 HA CYS A 30 0.428 -4.005 5.703 1.00 0.28 H new ATOM 0 HB2 CYS A 30 3.011 -4.368 7.267 1.00 0.32 H new ATOM 0 HB3 CYS A 30 2.751 -3.275 5.923 1.00 0.32 H new ATOM 481 N GLN A 31 1.269 -5.718 4.112 1.00 0.32 N ATOM 482 CA GLN A 31 1.695 -6.704 3.117 1.00 0.34 C ATOM 483 C GLN A 31 2.230 -5.988 1.884 1.00 0.27 C ATOM 484 O GLN A 31 2.057 -4.777 1.753 1.00 0.25 O ATOM 485 CB GLN A 31 0.515 -7.607 2.739 1.00 0.45 C ATOM 486 CG GLN A 31 0.344 -8.739 3.759 1.00 0.62 C ATOM 487 CD GLN A 31 -1.091 -8.821 4.242 1.00 1.12 C ATOM 488 OE1 GLN A 31 -1.949 -9.426 3.606 1.00 1.67 O ATOM 489 NE2 GLN A 31 -1.378 -8.168 5.357 1.00 2.47 N ATOM 0 H GLN A 31 0.674 -4.989 3.720 1.00 0.32 H new ATOM 0 HA GLN A 31 2.487 -7.323 3.538 1.00 0.34 H new ATOM 0 HB2 GLN A 31 -0.399 -7.016 2.689 1.00 0.45 H new ATOM 0 HB3 GLN A 31 0.677 -8.028 1.747 1.00 0.45 H new ATOM 0 HG2 GLN A 31 0.635 -9.688 3.307 1.00 0.62 H new ATOM 0 HG3 GLN A 31 1.008 -8.573 4.607 1.00 0.62 H new ATOM 0 HE21 GLN A 31 -0.642 -7.675 5.863 1.00 2.47 H new ATOM 0 HE22 GLN A 31 -2.335 -8.158 5.710 1.00 2.47 H new ATOM 498 N THR A 32 2.886 -6.744 1.000 1.00 0.36 N ATOM 499 CA THR A 32 3.497 -6.260 -0.224 1.00 0.31 C ATOM 500 C THR A 32 2.485 -6.324 -1.375 1.00 0.31 C ATOM 501 O THR A 32 1.482 -7.031 -1.282 1.00 0.39 O ATOM 502 CB THR A 32 4.720 -7.140 -0.528 1.00 0.35 C ATOM 503 OG1 THR A 32 4.316 -8.494 -0.585 1.00 0.46 O ATOM 504 CG2 THR A 32 5.777 -7.021 0.572 1.00 0.48 C ATOM 0 H THR A 32 3.006 -7.749 1.130 1.00 0.36 H new ATOM 0 HA THR A 32 3.809 -5.222 -0.109 1.00 0.31 H new ATOM 0 HB THR A 32 5.143 -6.808 -1.476 1.00 0.35 H new ATOM 0 HG1 THR A 32 5.092 -9.059 -0.780 1.00 0.46 H new ATOM 0 HG21 THR A 32 6.629 -7.655 0.328 1.00 0.48 H new ATOM 0 HG22 THR A 32 6.106 -5.985 0.650 1.00 0.48 H new ATOM 0 HG23 THR A 32 5.350 -7.338 1.523 1.00 0.48 H new ATOM 512 N PHE A 33 2.750 -5.609 -2.471 1.00 0.27 N ATOM 513 CA PHE A 33 2.017 -5.698 -3.728 1.00 0.28 C ATOM 514 C PHE A 33 2.840 -4.987 -4.814 1.00 0.23 C ATOM 515 O PHE A 33 3.877 -4.399 -4.504 1.00 0.25 O ATOM 516 CB PHE A 33 0.603 -5.108 -3.586 1.00 0.31 C ATOM 517 CG PHE A 33 0.544 -3.594 -3.579 1.00 0.27 C ATOM 518 CD1 PHE A 33 1.086 -2.856 -2.509 1.00 0.26 C ATOM 519 CD2 PHE A 33 0.051 -2.917 -4.706 1.00 0.26 C ATOM 520 CE1 PHE A 33 1.101 -1.451 -2.558 1.00 0.35 C ATOM 521 CE2 PHE A 33 0.177 -1.525 -4.798 1.00 0.39 C ATOM 522 CZ PHE A 33 0.644 -0.782 -3.704 1.00 0.46 C ATOM 0 H PHE A 33 3.509 -4.929 -2.505 1.00 0.27 H new ATOM 0 HA PHE A 33 1.880 -6.741 -4.013 1.00 0.28 H new ATOM 0 HB2 PHE A 33 -0.014 -5.478 -4.405 1.00 0.31 H new ATOM 0 HB3 PHE A 33 0.161 -5.479 -2.661 1.00 0.31 H new ATOM 0 HD1 PHE A 33 1.491 -3.370 -1.650 1.00 0.26 H new ATOM 0 HD2 PHE A 33 -0.425 -3.470 -5.502 1.00 0.26 H new ATOM 0 HE1 PHE A 33 1.465 -0.886 -1.713 1.00 0.35 H new ATOM 0 HE2 PHE A 33 -0.087 -1.021 -5.716 1.00 0.39 H new ATOM 0 HZ PHE A 33 0.652 0.297 -3.743 1.00 0.46 H new ATOM 532 N VAL A 34 2.393 -5.043 -6.073 1.00 0.37 N ATOM 533 CA VAL A 34 2.999 -4.311 -7.183 1.00 0.33 C ATOM 534 C VAL A 34 2.232 -3.003 -7.364 1.00 0.34 C ATOM 535 O VAL A 34 1.025 -3.030 -7.577 1.00 0.45 O ATOM 536 CB VAL A 34 2.926 -5.141 -8.478 1.00 0.44 C ATOM 537 CG1 VAL A 34 3.433 -4.322 -9.676 1.00 0.42 C ATOM 538 CG2 VAL A 34 3.766 -6.420 -8.367 1.00 0.52 C ATOM 0 H VAL A 34 1.589 -5.606 -6.350 1.00 0.37 H new ATOM 0 HA VAL A 34 4.048 -4.111 -6.966 1.00 0.33 H new ATOM 0 HB VAL A 34 1.881 -5.410 -8.629 1.00 0.44 H new ATOM 0 HG11 VAL A 34 3.373 -4.926 -10.581 1.00 0.42 H new ATOM 0 HG12 VAL A 34 2.817 -3.430 -9.794 1.00 0.42 H new ATOM 0 HG13 VAL A 34 4.468 -4.028 -9.504 1.00 0.42 H new ATOM 0 HG21 VAL A 34 3.694 -6.984 -9.297 1.00 0.52 H new ATOM 0 HG22 VAL A 34 4.807 -6.156 -8.182 1.00 0.52 H new ATOM 0 HG23 VAL A 34 3.394 -7.029 -7.543 1.00 0.52 H new ATOM 548 N TYR A 35 2.934 -1.872 -7.333 1.00 0.31 N ATOM 549 CA TYR A 35 2.412 -0.559 -7.654 1.00 0.33 C ATOM 550 C TYR A 35 2.937 -0.172 -9.033 1.00 0.27 C ATOM 551 O TYR A 35 3.992 -0.638 -9.450 1.00 0.28 O ATOM 552 CB TYR A 35 2.882 0.413 -6.565 1.00 0.40 C ATOM 553 CG TYR A 35 2.647 1.885 -6.838 1.00 0.46 C ATOM 554 CD1 TYR A 35 1.345 2.370 -7.066 1.00 0.56 C ATOM 555 CD2 TYR A 35 3.735 2.776 -6.860 1.00 0.49 C ATOM 556 CE1 TYR A 35 1.170 3.702 -7.481 1.00 0.66 C ATOM 557 CE2 TYR A 35 3.514 4.142 -7.105 1.00 0.58 C ATOM 558 CZ TYR A 35 2.254 4.576 -7.512 1.00 0.64 C ATOM 559 OH TYR A 35 2.097 5.814 -8.038 1.00 0.75 O ATOM 0 H TYR A 35 3.920 -1.852 -7.073 1.00 0.31 H new ATOM 0 HA TYR A 35 1.323 -0.539 -7.684 1.00 0.33 H new ATOM 0 HB2 TYR A 35 2.380 0.153 -5.633 1.00 0.40 H new ATOM 0 HB3 TYR A 35 3.949 0.260 -6.406 1.00 0.40 H new ATOM 0 HD1 TYR A 35 0.490 1.726 -6.924 1.00 0.56 H new ATOM 0 HD2 TYR A 35 4.737 2.412 -6.689 1.00 0.49 H new ATOM 0 HE1 TYR A 35 0.191 4.049 -7.777 1.00 0.66 H new ATOM 0 HE2 TYR A 35 4.317 4.853 -6.978 1.00 0.58 H new ATOM 0 HH TYR A 35 1.242 5.861 -8.514 1.00 0.75 H new ATOM 569 N GLY A 36 2.188 0.663 -9.745 1.00 0.37 N ATOM 570 CA GLY A 36 2.525 1.145 -11.070 1.00 0.41 C ATOM 571 C GLY A 36 3.727 2.081 -11.000 1.00 0.43 C ATOM 572 O GLY A 36 4.832 1.693 -11.364 1.00 0.64 O ATOM 0 H GLY A 36 1.302 1.032 -9.400 1.00 0.37 H new ATOM 0 HA2 GLY A 36 2.748 0.303 -11.725 1.00 0.41 H new ATOM 0 HA3 GLY A 36 1.672 1.668 -11.502 1.00 0.41 H new ATOM 576 N GLY A 37 3.520 3.319 -10.535 1.00 0.50 N ATOM 577 CA GLY A 37 4.607 4.288 -10.418 1.00 0.62 C ATOM 578 C GLY A 37 4.120 5.732 -10.310 1.00 0.90 C ATOM 579 O GLY A 37 4.732 6.532 -9.609 1.00 1.83 O ATOM 0 H GLY A 37 2.610 3.669 -10.235 1.00 0.50 H new ATOM 0 HA2 GLY A 37 5.206 4.047 -9.540 1.00 0.62 H new ATOM 0 HA3 GLY A 37 5.261 4.196 -11.285 1.00 0.62 H new ATOM 583 N CYS A 38 3.027 6.064 -11.004 1.00 0.78 N ATOM 584 CA CYS A 38 2.372 7.368 -10.939 1.00 0.82 C ATOM 585 C CYS A 38 0.942 7.218 -10.399 1.00 0.76 C ATOM 586 O CYS A 38 0.474 6.099 -10.183 1.00 0.80 O ATOM 587 CB CYS A 38 2.448 8.105 -12.290 1.00 1.16 C ATOM 588 SG CYS A 38 2.050 7.253 -13.842 1.00 1.52 S ATOM 0 H CYS A 38 2.564 5.416 -11.641 1.00 0.78 H new ATOM 0 HA CYS A 38 2.909 8.002 -10.233 1.00 0.82 H new ATOM 0 HB2 CYS A 38 1.786 8.968 -12.221 1.00 1.16 H new ATOM 0 HB3 CYS A 38 3.463 8.489 -12.388 1.00 1.16 H new ATOM 593 N ARG A 39 0.276 8.340 -10.089 1.00 0.78 N ATOM 594 CA ARG A 39 -1.059 8.383 -9.482 1.00 0.82 C ATOM 595 C ARG A 39 -1.116 7.515 -8.213 1.00 0.76 C ATOM 596 O ARG A 39 -1.973 6.641 -8.077 1.00 0.83 O ATOM 597 CB ARG A 39 -2.153 7.989 -10.494 1.00 0.90 C ATOM 598 CG ARG A 39 -2.511 9.056 -11.544 1.00 1.18 C ATOM 599 CD ARG A 39 -1.401 9.406 -12.549 1.00 2.44 C ATOM 600 NE ARG A 39 -0.641 10.611 -12.164 1.00 3.85 N ATOM 601 CZ ARG A 39 -1.052 11.880 -12.329 1.00 4.37 C ATOM 602 NH1 ARG A 39 -2.270 12.128 -12.824 1.00 3.66 N ATOM 603 NH2 ARG A 39 -0.246 12.897 -11.997 1.00 6.34 N ATOM 0 H ARG A 39 0.664 9.268 -10.259 1.00 0.78 H new ATOM 0 HA ARG A 39 -1.257 9.413 -9.184 1.00 0.82 H new ATOM 0 HB2 ARG A 39 -1.831 7.087 -11.015 1.00 0.90 H new ATOM 0 HB3 ARG A 39 -3.057 7.733 -9.942 1.00 0.90 H new ATOM 0 HG2 ARG A 39 -3.383 8.713 -12.100 1.00 1.18 H new ATOM 0 HG3 ARG A 39 -2.804 9.968 -11.023 1.00 1.18 H new ATOM 0 HD2 ARG A 39 -0.716 8.562 -12.636 1.00 2.44 H new ATOM 0 HD3 ARG A 39 -1.843 9.560 -13.533 1.00 2.44 H new ATOM 0 HE ARG A 39 0.274 10.469 -11.736 1.00 3.85 H new ATOM 0 HH11 ARG A 39 -2.885 11.354 -13.076 1.00 3.66 H new ATOM 0 HH12 ARG A 39 -2.583 13.091 -12.950 1.00 3.66 H new ATOM 0 HH21 ARG A 39 0.682 12.709 -11.618 1.00 6.34 H new ATOM 0 HH22 ARG A 39 -0.560 13.859 -12.123 1.00 6.34 H new ATOM 617 N ALA A 40 -0.201 7.755 -7.272 1.00 0.70 N ATOM 618 CA ALA A 40 -0.161 6.992 -6.033 1.00 0.64 C ATOM 619 C ALA A 40 -1.363 7.341 -5.134 1.00 0.67 C ATOM 620 O ALA A 40 -1.691 8.515 -4.975 1.00 0.87 O ATOM 621 CB ALA A 40 1.149 7.236 -5.296 1.00 0.63 C ATOM 0 H ALA A 40 0.520 8.472 -7.349 1.00 0.70 H new ATOM 0 HA ALA A 40 -0.222 5.933 -6.284 1.00 0.64 H new ATOM 0 HB1 ALA A 40 1.160 6.657 -4.372 1.00 0.63 H new ATOM 0 HB2 ALA A 40 1.984 6.930 -5.926 1.00 0.63 H new ATOM 0 HB3 ALA A 40 1.242 8.296 -5.061 1.00 0.63 H new ATOM 627 N LYS A 41 -2.003 6.335 -4.529 1.00 0.67 N ATOM 628 CA LYS A 41 -2.941 6.470 -3.423 1.00 0.60 C ATOM 629 C LYS A 41 -2.197 6.443 -2.085 1.00 0.49 C ATOM 630 O LYS A 41 -0.982 6.242 -2.040 1.00 0.55 O ATOM 631 CB LYS A 41 -3.951 5.320 -3.444 1.00 0.71 C ATOM 632 CG LYS A 41 -4.695 5.157 -4.769 1.00 1.07 C ATOM 633 CD LYS A 41 -5.831 6.166 -4.958 1.00 1.10 C ATOM 634 CE LYS A 41 -7.080 5.382 -5.379 1.00 1.44 C ATOM 635 NZ LYS A 41 -8.195 6.251 -5.804 1.00 2.26 N ATOM 0 H LYS A 41 -1.872 5.364 -4.813 1.00 0.67 H new ATOM 0 HA LYS A 41 -3.460 7.422 -3.534 1.00 0.60 H new ATOM 0 HB2 LYS A 41 -3.429 4.390 -3.218 1.00 0.71 H new ATOM 0 HB3 LYS A 41 -4.680 5.478 -2.649 1.00 0.71 H new ATOM 0 HG2 LYS A 41 -3.986 5.262 -5.590 1.00 1.07 H new ATOM 0 HG3 LYS A 41 -5.103 4.148 -4.826 1.00 1.07 H new ATOM 0 HD2 LYS A 41 -6.015 6.713 -4.033 1.00 1.10 H new ATOM 0 HD3 LYS A 41 -5.567 6.903 -5.717 1.00 1.10 H new ATOM 0 HE2 LYS A 41 -6.820 4.709 -6.196 1.00 1.44 H new ATOM 0 HE3 LYS A 41 -7.409 4.760 -4.546 1.00 1.44 H new ATOM 0 HZ1 LYS A 41 -9.009 5.663 -6.076 1.00 2.26 H new ATOM 0 HZ2 LYS A 41 -8.466 6.876 -5.019 1.00 2.26 H new ATOM 0 HZ3 LYS A 41 -7.896 6.826 -6.617 1.00 2.26 H new ATOM 649 N ARG A 42 -2.963 6.609 -1.001 1.00 0.47 N ATOM 650 CA ARG A 42 -2.470 6.889 0.339 1.00 0.46 C ATOM 651 C ARG A 42 -1.979 5.616 1.018 1.00 0.43 C ATOM 652 O ARG A 42 -0.971 5.640 1.720 1.00 0.47 O ATOM 653 CB ARG A 42 -3.583 7.565 1.158 1.00 0.54 C ATOM 654 CG ARG A 42 -3.729 9.031 0.734 1.00 0.66 C ATOM 655 CD ARG A 42 -4.882 9.748 1.453 1.00 1.13 C ATOM 656 NE ARG A 42 -6.165 9.527 0.765 1.00 2.51 N ATOM 657 CZ ARG A 42 -7.261 10.292 0.909 1.00 3.36 C ATOM 658 NH1 ARG A 42 -7.311 11.214 1.879 1.00 3.20 N ATOM 659 NH2 ARG A 42 -8.300 10.139 0.079 1.00 4.97 N ATOM 0 H ARG A 42 -3.980 6.548 -1.042 1.00 0.47 H new ATOM 0 HA ARG A 42 -1.618 7.566 0.273 1.00 0.46 H new ATOM 0 HB2 ARG A 42 -4.526 7.039 1.009 1.00 0.54 H new ATOM 0 HB3 ARG A 42 -3.350 7.507 2.221 1.00 0.54 H new ATOM 0 HG2 ARG A 42 -2.797 9.558 0.938 1.00 0.66 H new ATOM 0 HG3 ARG A 42 -3.893 9.078 -0.343 1.00 0.66 H new ATOM 0 HD2 ARG A 42 -4.952 9.389 2.480 1.00 1.13 H new ATOM 0 HD3 ARG A 42 -4.673 10.817 1.502 1.00 1.13 H new ATOM 0 HE ARG A 42 -6.227 8.731 0.130 1.00 2.51 H new ATOM 0 HH11 ARG A 42 -6.518 11.336 2.508 1.00 3.20 H new ATOM 0 HH12 ARG A 42 -8.142 11.795 1.988 1.00 3.20 H new ATOM 0 HH21 ARG A 42 -8.261 9.441 -0.664 1.00 4.97 H new ATOM 0 HH22 ARG A 42 -9.131 10.720 0.190 1.00 4.97 H new ATOM 673 N ASN A 43 -2.679 4.500 0.805 1.00 0.44 N ATOM 674 CA ASN A 43 -2.306 3.209 1.368 1.00 0.51 C ATOM 675 C ASN A 43 -1.129 2.618 0.581 1.00 0.49 C ATOM 676 O ASN A 43 -1.265 1.582 -0.068 1.00 0.64 O ATOM 677 CB ASN A 43 -3.538 2.295 1.343 1.00 0.61 C ATOM 678 CG ASN A 43 -3.307 0.986 2.111 1.00 0.84 C ATOM 679 OD1 ASN A 43 -2.353 0.868 2.881 1.00 1.72 O ATOM 680 ND2 ASN A 43 -4.168 -0.016 1.953 1.00 0.52 N ATOM 0 H ASN A 43 -3.524 4.470 0.234 1.00 0.44 H new ATOM 0 HA ASN A 43 -1.977 3.316 2.401 1.00 0.51 H new ATOM 0 HB2 ASN A 43 -4.388 2.823 1.776 1.00 0.61 H new ATOM 0 HB3 ASN A 43 -3.797 2.066 0.309 1.00 0.61 H new ATOM 0 HD21 ASN A 43 -4.039 -0.886 2.470 1.00 0.52 H new ATOM 0 HD22 ASN A 43 -4.957 0.085 1.314 1.00 0.52 H new ATOM 687 N ASN A 44 0.017 3.308 0.607 1.00 0.38 N ATOM 688 CA ASN A 44 1.223 2.948 -0.128 1.00 0.35 C ATOM 689 C ASN A 44 2.444 3.256 0.729 1.00 0.38 C ATOM 690 O ASN A 44 2.785 4.424 0.906 1.00 0.66 O ATOM 691 CB ASN A 44 1.298 3.720 -1.450 1.00 0.43 C ATOM 692 CG ASN A 44 2.449 3.227 -2.330 1.00 1.59 C ATOM 693 OD1 ASN A 44 3.441 2.699 -1.842 1.00 3.11 O ATOM 694 ND2 ASN A 44 2.343 3.378 -3.647 1.00 1.21 N ATOM 0 H ASN A 44 0.128 4.158 1.159 1.00 0.38 H new ATOM 0 HA ASN A 44 1.197 1.883 -0.357 1.00 0.35 H new ATOM 0 HB2 ASN A 44 0.356 3.612 -1.988 1.00 0.43 H new ATOM 0 HB3 ASN A 44 1.427 4.783 -1.244 1.00 0.43 H new ATOM 0 HD21 ASN A 44 3.091 3.053 -4.259 1.00 1.21 H new ATOM 0 HD22 ASN A 44 1.514 3.819 -4.045 1.00 1.21 H new ATOM 701 N PHE A 45 3.101 2.214 1.237 1.00 0.23 N ATOM 702 CA PHE A 45 4.281 2.313 2.072 1.00 0.26 C ATOM 703 C PHE A 45 5.445 1.612 1.388 1.00 0.30 C ATOM 704 O PHE A 45 5.244 0.761 0.520 1.00 0.50 O ATOM 705 CB PHE A 45 3.952 1.674 3.418 1.00 0.30 C ATOM 706 CG PHE A 45 2.662 2.213 3.998 1.00 0.28 C ATOM 707 CD1 PHE A 45 2.616 3.543 4.443 1.00 0.29 C ATOM 708 CD2 PHE A 45 1.488 1.435 3.988 1.00 0.33 C ATOM 709 CE1 PHE A 45 1.414 4.072 4.932 1.00 0.29 C ATOM 710 CE2 PHE A 45 0.308 1.940 4.556 1.00 0.34 C ATOM 711 CZ PHE A 45 0.275 3.254 5.045 1.00 0.29 C ATOM 0 H PHE A 45 2.812 1.250 1.069 1.00 0.23 H new ATOM 0 HA PHE A 45 4.571 3.352 2.230 1.00 0.26 H new ATOM 0 HB2 PHE A 45 3.872 0.594 3.297 1.00 0.30 H new ATOM 0 HB3 PHE A 45 4.769 1.857 4.116 1.00 0.30 H new ATOM 0 HD1 PHE A 45 3.504 4.157 4.409 1.00 0.29 H new ATOM 0 HD2 PHE A 45 1.496 0.451 3.544 1.00 0.33 H new ATOM 0 HE1 PHE A 45 1.362 5.111 5.223 1.00 0.29 H new ATOM 0 HE2 PHE A 45 -0.573 1.318 4.616 1.00 0.34 H new ATOM 0 HZ PHE A 45 -0.623 3.637 5.507 1.00 0.29 H new ATOM 721 N LYS A 46 6.669 1.970 1.778 1.00 0.29 N ATOM 722 CA LYS A 46 7.903 1.410 1.271 1.00 0.35 C ATOM 723 C LYS A 46 8.332 0.215 2.144 1.00 0.35 C ATOM 724 O LYS A 46 9.182 -0.568 1.727 1.00 0.46 O ATOM 725 CB LYS A 46 8.928 2.558 1.229 1.00 0.43 C ATOM 726 CG LYS A 46 10.365 2.052 1.229 1.00 2.51 C ATOM 727 CD LYS A 46 11.363 3.111 0.742 1.00 2.56 C ATOM 728 CE LYS A 46 12.794 2.649 1.059 1.00 4.37 C ATOM 729 NZ LYS A 46 13.818 3.561 0.506 1.00 4.79 N ATOM 0 H LYS A 46 6.824 2.688 2.485 1.00 0.29 H new ATOM 0 HA LYS A 46 7.800 1.006 0.264 1.00 0.35 H new ATOM 0 HB2 LYS A 46 8.758 3.161 0.337 1.00 0.43 H new ATOM 0 HB3 LYS A 46 8.775 3.210 2.089 1.00 0.43 H new ATOM 0 HG2 LYS A 46 10.636 1.739 2.237 1.00 2.51 H new ATOM 0 HG3 LYS A 46 10.436 1.171 0.592 1.00 2.51 H new ATOM 0 HD2 LYS A 46 11.249 3.268 -0.331 1.00 2.56 H new ATOM 0 HD3 LYS A 46 11.162 4.066 1.227 1.00 2.56 H new ATOM 0 HE2 LYS A 46 12.919 2.580 2.140 1.00 4.37 H new ATOM 0 HE3 LYS A 46 12.947 1.648 0.655 1.00 4.37 H new ATOM 0 HZ1 LYS A 46 14.765 3.206 0.747 1.00 4.79 H new ATOM 0 HZ2 LYS A 46 13.718 3.609 -0.528 1.00 4.79 H new ATOM 0 HZ3 LYS A 46 13.691 4.511 0.910 1.00 4.79 H new ATOM 743 N SER A 47 7.775 0.063 3.349 1.00 0.33 N ATOM 744 CA SER A 47 8.084 -1.045 4.245 1.00 0.36 C ATOM 745 C SER A 47 6.922 -1.287 5.213 1.00 0.32 C ATOM 746 O SER A 47 6.066 -0.416 5.391 1.00 0.32 O ATOM 747 CB SER A 47 9.382 -0.740 5.005 1.00 0.41 C ATOM 748 OG SER A 47 9.201 0.393 5.834 1.00 0.45 O ATOM 0 H SER A 47 7.090 0.715 3.730 1.00 0.33 H new ATOM 0 HA SER A 47 8.226 -1.955 3.662 1.00 0.36 H new ATOM 0 HB2 SER A 47 9.671 -1.600 5.609 1.00 0.41 H new ATOM 0 HB3 SER A 47 10.193 -0.559 4.299 1.00 0.41 H new ATOM 0 HG SER A 47 10.075 0.773 6.064 1.00 0.45 H new ATOM 754 N ALA A 48 6.913 -2.456 5.867 1.00 0.31 N ATOM 755 CA ALA A 48 5.997 -2.713 6.971 1.00 0.29 C ATOM 756 C ALA A 48 6.299 -1.786 8.153 1.00 0.28 C ATOM 757 O ALA A 48 5.374 -1.346 8.822 1.00 0.32 O ATOM 758 CB ALA A 48 5.998 -4.189 7.381 1.00 0.34 C ATOM 0 H ALA A 48 7.533 -3.235 5.646 1.00 0.31 H new ATOM 0 HA ALA A 48 4.987 -2.490 6.627 1.00 0.29 H new ATOM 0 HB1 ALA A 48 5.302 -4.338 8.207 1.00 0.34 H new ATOM 0 HB2 ALA A 48 5.692 -4.802 6.533 1.00 0.34 H new ATOM 0 HB3 ALA A 48 7.001 -4.479 7.695 1.00 0.34 H new ATOM 764 N GLU A 49 7.576 -1.461 8.391 1.00 0.33 N ATOM 765 CA GLU A 49 7.996 -0.415 9.318 1.00 0.49 C ATOM 766 C GLU A 49 7.206 0.874 9.062 1.00 0.44 C ATOM 767 O GLU A 49 6.481 1.366 9.923 1.00 0.46 O ATOM 768 CB GLU A 49 9.503 -0.169 9.123 1.00 0.84 C ATOM 769 CG GLU A 49 10.375 -1.182 9.880 1.00 1.66 C ATOM 770 CD GLU A 49 10.758 -0.681 11.269 1.00 1.71 C ATOM 771 OE1 GLU A 49 10.163 0.328 11.712 1.00 2.20 O ATOM 772 OE2 GLU A 49 11.670 -1.275 11.874 1.00 2.61 O ATOM 0 H GLU A 49 8.358 -1.930 7.933 1.00 0.33 H new ATOM 0 HA GLU A 49 7.802 -0.728 10.344 1.00 0.49 H new ATOM 0 HB2 GLU A 49 9.739 -0.216 8.060 1.00 0.84 H new ATOM 0 HB3 GLU A 49 9.749 0.838 9.460 1.00 0.84 H new ATOM 0 HG2 GLU A 49 9.838 -2.126 9.971 1.00 1.66 H new ATOM 0 HG3 GLU A 49 11.279 -1.383 9.305 1.00 1.66 H new ATOM 779 N ASP A 50 7.371 1.421 7.858 1.00 0.44 N ATOM 780 CA ASP A 50 6.772 2.679 7.429 1.00 0.55 C ATOM 781 C ASP A 50 5.237 2.632 7.585 1.00 0.40 C ATOM 782 O ASP A 50 4.617 3.474 8.247 1.00 0.43 O ATOM 783 CB ASP A 50 7.252 2.889 5.980 1.00 0.78 C ATOM 784 CG ASP A 50 6.445 3.853 5.131 1.00 2.00 C ATOM 785 OD1 ASP A 50 5.772 4.726 5.712 1.00 2.89 O ATOM 786 OD2 ASP A 50 6.521 3.671 3.893 1.00 3.29 O ATOM 0 H ASP A 50 7.943 0.986 7.134 1.00 0.44 H new ATOM 0 HA ASP A 50 7.077 3.528 8.040 1.00 0.55 H new ATOM 0 HB2 ASP A 50 8.283 3.242 6.010 1.00 0.78 H new ATOM 0 HB3 ASP A 50 7.261 1.920 5.480 1.00 0.78 H new ATOM 791 N CYS A 51 4.638 1.579 7.026 1.00 0.27 N ATOM 792 CA CYS A 51 3.220 1.267 7.172 1.00 0.20 C ATOM 793 C CYS A 51 2.747 1.260 8.632 1.00 0.26 C ATOM 794 O CYS A 51 1.808 1.972 8.987 1.00 0.34 O ATOM 795 CB CYS A 51 2.968 -0.079 6.496 1.00 0.22 C ATOM 796 SG CYS A 51 1.329 -0.790 6.747 1.00 0.38 S ATOM 0 H CYS A 51 5.139 0.906 6.446 1.00 0.27 H new ATOM 0 HA CYS A 51 2.636 2.054 6.694 1.00 0.20 H new ATOM 0 HB2 CYS A 51 3.132 0.037 5.425 1.00 0.22 H new ATOM 0 HB3 CYS A 51 3.711 -0.790 6.857 1.00 0.22 H new ATOM 801 N MET A 52 3.394 0.475 9.495 1.00 0.30 N ATOM 802 CA MET A 52 3.078 0.410 10.916 1.00 0.44 C ATOM 803 C MET A 52 3.208 1.786 11.565 1.00 0.49 C ATOM 804 O MET A 52 2.318 2.209 12.295 1.00 0.58 O ATOM 805 CB MET A 52 4.000 -0.586 11.635 1.00 0.62 C ATOM 806 CG MET A 52 3.571 -2.049 11.484 1.00 0.98 C ATOM 807 SD MET A 52 1.950 -2.445 12.193 1.00 1.70 S ATOM 808 CE MET A 52 2.029 -4.250 12.215 1.00 1.53 C ATOM 0 H MET A 52 4.160 -0.139 9.220 1.00 0.30 H new ATOM 0 HA MET A 52 2.047 0.070 11.010 1.00 0.44 H new ATOM 0 HB2 MET A 52 5.013 -0.473 11.248 1.00 0.62 H new ATOM 0 HB3 MET A 52 4.034 -0.335 12.695 1.00 0.62 H new ATOM 0 HG2 MET A 52 3.559 -2.302 10.424 1.00 0.98 H new ATOM 0 HG3 MET A 52 4.322 -2.683 11.955 1.00 0.98 H new ATOM 0 HE1 MET A 52 1.102 -4.650 12.626 1.00 1.53 H new ATOM 0 HE2 MET A 52 2.165 -4.621 11.199 1.00 1.53 H new ATOM 0 HE3 MET A 52 2.868 -4.570 12.833 1.00 1.53 H new ATOM 818 N ARG A 53 4.307 2.495 11.320 1.00 0.51 N ATOM 819 CA ARG A 53 4.511 3.809 11.917 1.00 0.59 C ATOM 820 C ARG A 53 3.401 4.771 11.500 1.00 0.60 C ATOM 821 O ARG A 53 2.966 5.591 12.305 1.00 0.73 O ATOM 822 CB ARG A 53 5.899 4.333 11.564 1.00 0.66 C ATOM 823 CG ARG A 53 6.927 3.491 12.325 1.00 1.40 C ATOM 824 CD ARG A 53 8.330 3.734 11.767 1.00 2.10 C ATOM 825 NE ARG A 53 9.282 2.751 12.306 1.00 2.56 N ATOM 826 CZ ARG A 53 9.823 2.725 13.534 1.00 3.18 C ATOM 827 NH1 ARG A 53 9.548 3.691 14.419 1.00 3.08 N ATOM 828 NH2 ARG A 53 10.623 1.708 13.865 1.00 4.40 N ATOM 0 H ARG A 53 5.066 2.182 10.715 1.00 0.51 H new ATOM 0 HA ARG A 53 4.460 3.723 13.002 1.00 0.59 H new ATOM 0 HB2 ARG A 53 6.071 4.265 10.490 1.00 0.66 H new ATOM 0 HB3 ARG A 53 5.990 5.385 11.836 1.00 0.66 H new ATOM 0 HG2 ARG A 53 6.901 3.744 13.385 1.00 1.40 H new ATOM 0 HG3 ARG A 53 6.674 2.434 12.243 1.00 1.40 H new ATOM 0 HD2 ARG A 53 8.310 3.670 10.679 1.00 2.10 H new ATOM 0 HD3 ARG A 53 8.658 4.742 12.021 1.00 2.10 H new ATOM 0 HE ARG A 53 9.564 2.002 11.673 1.00 2.56 H new ATOM 0 HH11 ARG A 53 8.923 4.455 14.162 1.00 3.08 H new ATOM 0 HH12 ARG A 53 9.964 3.663 15.350 1.00 3.08 H new ATOM 0 HH21 ARG A 53 10.814 0.968 13.189 1.00 4.40 H new ATOM 0 HH22 ARG A 53 11.043 1.671 14.794 1.00 4.40 H new ATOM 842 N THR A 54 2.921 4.654 10.261 1.00 0.48 N ATOM 843 CA THR A 54 1.766 5.414 9.816 1.00 0.44 C ATOM 844 C THR A 54 0.481 4.986 10.542 1.00 0.48 C ATOM 845 O THR A 54 -0.265 5.828 11.038 1.00 0.58 O ATOM 846 CB THR A 54 1.616 5.281 8.293 1.00 0.41 C ATOM 847 OG1 THR A 54 2.784 5.770 7.663 1.00 0.52 O ATOM 848 CG2 THR A 54 0.382 6.056 7.808 1.00 0.42 C ATOM 0 H THR A 54 3.319 4.038 9.552 1.00 0.48 H new ATOM 0 HA THR A 54 1.930 6.462 10.067 1.00 0.44 H new ATOM 0 HB THR A 54 1.481 4.231 8.035 1.00 0.41 H new ATOM 0 HG1 THR A 54 3.513 5.125 7.779 1.00 0.52 H new ATOM 0 HG21 THR A 54 0.289 5.952 6.727 1.00 0.42 H new ATOM 0 HG22 THR A 54 -0.511 5.656 8.289 1.00 0.42 H new ATOM 0 HG23 THR A 54 0.491 7.110 8.063 1.00 0.42 H new ATOM 856 N CYS A 55 0.164 3.689 10.510 1.00 0.49 N ATOM 857 CA CYS A 55 -1.205 3.197 10.672 1.00 0.53 C ATOM 858 C CYS A 55 -1.423 2.388 11.953 1.00 0.81 C ATOM 859 O CYS A 55 -2.543 2.320 12.461 1.00 1.53 O ATOM 860 CB CYS A 55 -1.560 2.409 9.417 1.00 0.83 C ATOM 861 SG CYS A 55 -3.211 1.705 9.448 1.00 1.44 S ATOM 0 H CYS A 55 0.852 2.949 10.371 1.00 0.49 H new ATOM 0 HA CYS A 55 -1.876 4.048 10.789 1.00 0.53 H new ATOM 0 HB2 CYS A 55 -1.470 3.064 8.550 1.00 0.83 H new ATOM 0 HB3 CYS A 55 -0.835 1.606 9.286 1.00 0.83 H new