USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 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 Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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 24 ASN : amide:sc= 0.63 K(o=0.63,f=-7.9!) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0107 (180deg=-0.147) USER MOD Single : A 31 GLN : amide:sc= -0.759 K(o=-0.76,f=-0.023) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 35 TYR OH : rot -24:sc= 0.162 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.902 K(o=-0.9,f=-1.6) USER MOD Single : A 44 ASN : amide:sc= 0.552 K(o=0.55,f=-0.014) USER MOD Single : A 46 LYS NZ :NH3+ 167:sc= -0.0387 (180deg=-0.375) USER MOD Single : A 47 SER OG : rot -170:sc= 0.231 USER MOD Single : A 52 MET CE :methyl 175:sc= -0.0831 (180deg=-0.141) USER MOD Single : A 54 THR OG1 : rot 78:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.785 4.939 10.781 1.00 1.36 N ATOM 26 CA PRO A 2 -8.423 5.636 9.681 1.00 1.20 C ATOM 27 C PRO A 2 -9.076 4.653 8.705 1.00 0.99 C ATOM 28 O PRO A 2 -8.809 3.451 8.734 1.00 1.08 O ATOM 29 CB PRO A 2 -7.326 6.451 8.997 1.00 1.19 C ATOM 30 CG PRO A 2 -6.002 5.839 9.465 1.00 1.26 C ATOM 31 CD PRO A 2 -6.338 5.014 10.708 1.00 1.37 C ATOM 0 HA PRO A 2 -9.225 6.282 10.039 1.00 1.20 H new ATOM 0 HB2 PRO A 2 -7.419 6.400 7.912 1.00 1.19 H new ATOM 0 HB3 PRO A 2 -7.390 7.503 9.273 1.00 1.19 H new ATOM 0 HG2 PRO A 2 -5.564 5.213 8.687 1.00 1.26 H new ATOM 0 HG3 PRO A 2 -5.273 6.616 9.697 1.00 1.26 H new ATOM 0 HD2 PRO A 2 -5.902 4.017 10.640 1.00 1.37 H new ATOM 0 HD3 PRO A 2 -5.929 5.481 11.604 1.00 1.37 H new ATOM 39 N ASP A 3 -9.901 5.213 7.821 1.00 0.81 N ATOM 40 CA ASP A 3 -10.537 4.606 6.666 1.00 0.70 C ATOM 41 C ASP A 3 -9.492 4.188 5.635 1.00 0.47 C ATOM 42 O ASP A 3 -9.551 3.094 5.075 1.00 0.44 O ATOM 43 CB ASP A 3 -11.475 5.657 6.043 1.00 0.84 C ATOM 44 CG ASP A 3 -10.718 6.888 5.535 1.00 2.69 C ATOM 45 OD1 ASP A 3 -9.785 7.311 6.262 1.00 3.89 O ATOM 46 OD2 ASP A 3 -11.014 7.332 4.408 1.00 3.84 O ATOM 0 H ASP A 3 -10.161 6.195 7.909 1.00 0.81 H new ATOM 0 HA ASP A 3 -11.089 3.717 6.972 1.00 0.70 H new ATOM 0 HB2 ASP A 3 -12.024 5.205 5.217 1.00 0.84 H new ATOM 0 HB3 ASP A 3 -12.212 5.967 6.784 1.00 0.84 H new ATOM 51 N PHE A 4 -8.511 5.055 5.386 1.00 0.50 N ATOM 52 CA PHE A 4 -7.520 4.803 4.349 1.00 0.58 C ATOM 53 C PHE A 4 -6.738 3.520 4.651 1.00 0.54 C ATOM 54 O PHE A 4 -6.261 2.838 3.747 1.00 0.59 O ATOM 55 CB PHE A 4 -6.634 6.035 4.141 1.00 0.83 C ATOM 56 CG PHE A 4 -5.598 6.301 5.215 1.00 0.99 C ATOM 57 CD1 PHE A 4 -4.460 5.477 5.302 1.00 1.15 C ATOM 58 CD2 PHE A 4 -5.738 7.389 6.096 1.00 1.06 C ATOM 59 CE1 PHE A 4 -3.560 5.631 6.368 1.00 1.36 C ATOM 60 CE2 PHE A 4 -4.785 7.597 7.109 1.00 1.28 C ATOM 61 CZ PHE A 4 -3.733 6.682 7.282 1.00 1.43 C ATOM 0 H PHE A 4 -8.384 5.934 5.888 1.00 0.50 H new ATOM 0 HA PHE A 4 -8.022 4.630 3.397 1.00 0.58 H new ATOM 0 HB2 PHE A 4 -6.119 5.930 3.186 1.00 0.83 H new ATOM 0 HB3 PHE A 4 -7.278 6.911 4.061 1.00 0.83 H new ATOM 0 HD1 PHE A 4 -4.279 4.726 4.548 1.00 1.15 H new ATOM 0 HD2 PHE A 4 -6.576 8.063 5.995 1.00 1.06 H new ATOM 0 HE1 PHE A 4 -2.736 4.942 6.485 1.00 1.36 H new ATOM 0 HE2 PHE A 4 -4.862 8.460 7.754 1.00 1.28 H new ATOM 0 HZ PHE A 4 -3.058 6.787 8.118 1.00 1.43 H new ATOM 71 N CYS A 5 -6.683 3.136 5.931 1.00 0.58 N ATOM 72 CA CYS A 5 -6.093 1.892 6.403 1.00 0.79 C ATOM 73 C CYS A 5 -6.813 0.652 5.855 1.00 0.72 C ATOM 74 O CYS A 5 -6.471 -0.457 6.272 1.00 1.27 O ATOM 75 CB CYS A 5 -6.175 1.865 7.934 1.00 1.13 C ATOM 76 SG CYS A 5 -4.726 1.270 8.833 1.00 1.73 S ATOM 0 H CYS A 5 -7.062 3.706 6.687 1.00 0.58 H new ATOM 0 HA CYS A 5 -5.062 1.859 6.051 1.00 0.79 H new ATOM 0 HB2 CYS A 5 -6.393 2.876 8.278 1.00 1.13 H new ATOM 0 HB3 CYS A 5 -7.025 1.243 8.215 1.00 1.13 H new ATOM 81 N LEU A 6 -7.870 0.824 5.047 1.00 0.38 N ATOM 82 CA LEU A 6 -8.700 -0.238 4.492 1.00 0.47 C ATOM 83 C LEU A 6 -8.865 -0.089 2.962 1.00 0.51 C ATOM 84 O LEU A 6 -9.617 -0.859 2.365 1.00 0.66 O ATOM 85 CB LEU A 6 -10.067 -0.223 5.211 1.00 0.56 C ATOM 86 CG LEU A 6 -9.972 -0.264 6.755 1.00 0.57 C ATOM 87 CD1 LEU A 6 -10.554 0.995 7.396 1.00 0.68 C ATOM 88 CD2 LEU A 6 -10.651 -1.499 7.345 1.00 0.65 C ATOM 0 H LEU A 6 -8.177 1.751 4.754 1.00 0.38 H new ATOM 0 HA LEU A 6 -8.214 -1.199 4.657 1.00 0.47 H new ATOM 0 HB2 LEU A 6 -10.611 0.674 4.915 1.00 0.56 H new ATOM 0 HB3 LEU A 6 -10.653 -1.077 4.871 1.00 0.56 H new ATOM 0 HG LEU A 6 -8.908 -0.315 6.986 1.00 0.57 H new ATOM 0 HD11 LEU A 6 -10.467 0.925 8.480 1.00 0.68 H new ATOM 0 HD12 LEU A 6 -10.006 1.869 7.044 1.00 0.68 H new ATOM 0 HD13 LEU A 6 -11.605 1.091 7.122 1.00 0.68 H new ATOM 0 HD21 LEU A 6 -10.557 -1.482 8.431 1.00 0.65 H new ATOM 0 HD22 LEU A 6 -11.706 -1.499 7.072 1.00 0.65 H new ATOM 0 HD23 LEU A 6 -10.175 -2.398 6.954 1.00 0.65 H new ATOM 100 N GLU A 7 -8.182 0.873 2.316 1.00 0.47 N ATOM 101 CA GLU A 7 -8.200 1.028 0.853 1.00 0.52 C ATOM 102 C GLU A 7 -7.653 -0.242 0.164 1.00 0.48 C ATOM 103 O GLU A 7 -6.879 -0.979 0.778 1.00 0.66 O ATOM 104 CB GLU A 7 -7.355 2.257 0.447 1.00 0.69 C ATOM 105 CG GLU A 7 -8.159 3.487 0.003 1.00 1.58 C ATOM 106 CD GLU A 7 -7.277 4.706 -0.280 1.00 1.66 C ATOM 107 OE1 GLU A 7 -6.692 5.235 0.691 1.00 2.58 O ATOM 108 OE2 GLU A 7 -7.211 5.114 -1.462 1.00 2.65 O ATOM 0 H GLU A 7 -7.603 1.563 2.794 1.00 0.47 H new ATOM 0 HA GLU A 7 -9.230 1.177 0.531 1.00 0.52 H new ATOM 0 HB2 GLU A 7 -6.726 2.540 1.291 1.00 0.69 H new ATOM 0 HB3 GLU A 7 -6.688 1.967 -0.365 1.00 0.69 H new ATOM 0 HG2 GLU A 7 -8.726 3.239 -0.894 1.00 1.58 H new ATOM 0 HG3 GLU A 7 -8.883 3.741 0.778 1.00 1.58 H new ATOM 115 N PRO A 8 -8.021 -0.513 -1.104 1.00 0.59 N ATOM 116 CA PRO A 8 -7.464 -1.616 -1.869 1.00 0.58 C ATOM 117 C PRO A 8 -6.144 -1.186 -2.529 1.00 0.51 C ATOM 118 O PRO A 8 -5.922 0.004 -2.764 1.00 0.54 O ATOM 119 CB PRO A 8 -8.524 -1.920 -2.931 1.00 0.74 C ATOM 120 CG PRO A 8 -9.040 -0.521 -3.268 1.00 0.93 C ATOM 121 CD PRO A 8 -9.014 0.190 -1.907 1.00 0.90 C ATOM 0 HA PRO A 8 -7.239 -2.486 -1.251 1.00 0.58 H new ATOM 0 HB2 PRO A 8 -8.099 -2.420 -3.802 1.00 0.74 H new ATOM 0 HB3 PRO A 8 -9.314 -2.566 -2.547 1.00 0.74 H new ATOM 0 HG2 PRO A 8 -8.404 -0.020 -3.998 1.00 0.93 H new ATOM 0 HG3 PRO A 8 -10.045 -0.551 -3.689 1.00 0.93 H new ATOM 0 HD2 PRO A 8 -8.750 1.241 -2.021 1.00 0.90 H new ATOM 0 HD3 PRO A 8 -9.994 0.158 -1.431 1.00 0.90 H new ATOM 129 N PRO A 9 -5.281 -2.147 -2.891 1.00 0.48 N ATOM 130 CA PRO A 9 -4.016 -1.864 -3.541 1.00 0.48 C ATOM 131 C PRO A 9 -4.249 -1.358 -4.974 1.00 0.54 C ATOM 132 O PRO A 9 -4.252 -2.128 -5.934 1.00 0.67 O ATOM 133 CB PRO A 9 -3.232 -3.178 -3.469 1.00 0.52 C ATOM 134 CG PRO A 9 -4.325 -4.246 -3.467 1.00 0.60 C ATOM 135 CD PRO A 9 -5.448 -3.576 -2.677 1.00 0.52 C ATOM 0 HA PRO A 9 -3.451 -1.066 -3.059 1.00 0.48 H new ATOM 0 HB2 PRO A 9 -2.561 -3.292 -4.320 1.00 0.52 H new ATOM 0 HB3 PRO A 9 -2.618 -3.230 -2.570 1.00 0.52 H new ATOM 0 HG2 PRO A 9 -4.640 -4.505 -4.478 1.00 0.60 H new ATOM 0 HG3 PRO A 9 -3.990 -5.168 -2.992 1.00 0.60 H new ATOM 0 HD2 PRO A 9 -6.425 -3.912 -3.024 1.00 0.52 H new ATOM 0 HD3 PRO A 9 -5.383 -3.824 -1.617 1.00 0.52 H new ATOM 143 N TYR A 10 -4.346 -0.035 -5.128 1.00 0.56 N ATOM 144 CA TYR A 10 -4.479 0.631 -6.417 1.00 0.60 C ATOM 145 C TYR A 10 -3.121 0.838 -7.111 1.00 0.64 C ATOM 146 O TYR A 10 -2.390 1.782 -6.823 1.00 0.80 O ATOM 147 CB TYR A 10 -5.226 1.951 -6.225 1.00 0.64 C ATOM 148 CG TYR A 10 -5.704 2.573 -7.520 1.00 0.99 C ATOM 149 CD1 TYR A 10 -6.790 1.997 -8.206 1.00 1.67 C ATOM 150 CD2 TYR A 10 -5.072 3.715 -8.043 1.00 1.06 C ATOM 151 CE1 TYR A 10 -7.242 2.559 -9.411 1.00 2.21 C ATOM 152 CE2 TYR A 10 -5.564 4.310 -9.218 1.00 1.54 C ATOM 153 CZ TYR A 10 -6.629 3.718 -9.917 1.00 2.08 C ATOM 154 OH TYR A 10 -7.059 4.274 -11.084 1.00 2.65 O ATOM 0 H TYR A 10 -4.334 0.613 -4.340 1.00 0.56 H new ATOM 0 HA TYR A 10 -5.056 -0.012 -7.082 1.00 0.60 H new ATOM 0 HB2 TYR A 10 -6.084 1.781 -5.575 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -4.573 2.657 -5.712 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -7.277 1.121 -7.805 1.00 1.67 H new ATOM 0 HD2 TYR A 10 -4.211 4.134 -7.543 1.00 1.06 H new ATOM 0 HE1 TYR A 10 -8.060 2.101 -9.948 1.00 2.21 H new ATOM 0 HE2 TYR A 10 -5.122 5.225 -9.584 1.00 1.54 H new ATOM 0 HH TYR A 10 -6.524 5.070 -11.284 1.00 2.65 H new ATOM 164 N THR A 11 -2.817 -0.059 -8.068 1.00 0.58 N ATOM 165 CA THR A 11 -1.602 -0.048 -8.893 1.00 0.52 C ATOM 166 C THR A 11 -1.415 1.311 -9.564 1.00 0.68 C ATOM 167 O THR A 11 -0.291 1.807 -9.645 1.00 0.77 O ATOM 168 CB THR A 11 -1.629 -1.213 -9.913 1.00 0.54 C ATOM 169 OG1 THR A 11 -1.165 -2.387 -9.282 1.00 0.61 O ATOM 170 CG2 THR A 11 -0.727 -1.066 -11.144 1.00 0.53 C ATOM 0 H THR A 11 -3.436 -0.838 -8.293 1.00 0.58 H new ATOM 0 HA THR A 11 -0.736 -0.204 -8.250 1.00 0.52 H new ATOM 0 HB THR A 11 -2.666 -1.231 -10.249 1.00 0.54 H new ATOM 0 HG1 THR A 11 -1.181 -3.130 -9.921 1.00 0.61 H new ATOM 0 HG21 THR A 11 -0.835 -1.944 -11.781 1.00 0.53 H new ATOM 0 HG22 THR A 11 -1.016 -0.175 -11.702 1.00 0.53 H new ATOM 0 HG23 THR A 11 0.311 -0.974 -10.825 1.00 0.53 H new ATOM 178 N GLY A 12 -2.515 1.888 -10.051 1.00 0.81 N ATOM 179 CA GLY A 12 -2.503 3.113 -10.826 1.00 1.04 C ATOM 180 C GLY A 12 -2.581 2.774 -12.308 1.00 0.89 C ATOM 181 O GLY A 12 -2.493 1.607 -12.685 1.00 0.85 O ATOM 0 H GLY A 12 -3.450 1.505 -9.911 1.00 0.81 H new ATOM 0 HA2 GLY A 12 -3.344 3.745 -10.541 1.00 1.04 H new ATOM 0 HA3 GLY A 12 -1.595 3.679 -10.618 1.00 1.04 H new ATOM 185 N PRO A 13 -2.744 3.784 -13.169 1.00 1.14 N ATOM 186 CA PRO A 13 -2.762 3.575 -14.600 1.00 1.13 C ATOM 187 C PRO A 13 -1.362 3.262 -15.155 1.00 0.81 C ATOM 188 O PRO A 13 -1.276 2.957 -16.344 1.00 1.54 O ATOM 189 CB PRO A 13 -3.363 4.862 -15.179 1.00 1.66 C ATOM 190 CG PRO A 13 -2.947 5.928 -14.165 1.00 1.91 C ATOM 191 CD PRO A 13 -2.995 5.175 -12.834 1.00 1.59 C ATOM 0 HA PRO A 13 -3.355 2.704 -14.880 1.00 1.13 H new ATOM 0 HB2 PRO A 13 -2.972 5.077 -16.173 1.00 1.66 H new ATOM 0 HB3 PRO A 13 -4.447 4.795 -15.271 1.00 1.66 H new ATOM 0 HG2 PRO A 13 -1.950 6.316 -14.373 1.00 1.91 H new ATOM 0 HG3 PRO A 13 -3.628 6.779 -14.172 1.00 1.91 H new ATOM 0 HD2 PRO A 13 -2.244 5.554 -12.141 1.00 1.59 H new ATOM 0 HD3 PRO A 13 -3.964 5.294 -12.350 1.00 1.59 H new ATOM 199 N CYS A 14 -0.267 3.346 -14.366 1.00 0.96 N ATOM 200 CA CYS A 14 1.042 3.132 -14.988 1.00 0.62 C ATOM 201 C CYS A 14 1.310 1.634 -15.165 1.00 0.80 C ATOM 202 O CYS A 14 0.927 0.845 -14.307 1.00 1.39 O ATOM 203 CB CYS A 14 2.150 3.845 -14.217 1.00 1.04 C ATOM 204 SG CYS A 14 2.146 5.637 -14.474 1.00 2.05 S ATOM 0 H CYS A 14 -0.264 3.547 -13.366 1.00 0.96 H new ATOM 0 HA CYS A 14 1.033 3.578 -15.983 1.00 0.62 H new ATOM 0 HB2 CYS A 14 2.038 3.635 -13.153 1.00 1.04 H new ATOM 0 HB3 CYS A 14 3.116 3.441 -14.522 1.00 1.04 H new ATOM 209 N LYS A 15 1.952 1.229 -16.275 1.00 0.98 N ATOM 210 CA LYS A 15 2.060 -0.198 -16.631 1.00 1.52 C ATOM 211 C LYS A 15 3.385 -0.758 -16.101 1.00 1.66 C ATOM 212 O LYS A 15 3.713 -1.923 -16.334 1.00 2.84 O ATOM 213 CB LYS A 15 1.917 -0.468 -18.152 1.00 2.05 C ATOM 214 CG LYS A 15 0.522 -0.246 -18.778 1.00 2.24 C ATOM 215 CD LYS A 15 0.367 -1.166 -20.013 1.00 2.90 C ATOM 216 CE LYS A 15 -0.979 -1.068 -20.755 1.00 4.15 C ATOM 217 NZ LYS A 15 -1.073 0.112 -21.641 1.00 4.63 N ATOM 0 H LYS A 15 2.401 1.863 -16.936 1.00 0.98 H new ATOM 0 HA LYS A 15 1.222 -0.712 -16.159 1.00 1.52 H new ATOM 0 HB2 LYS A 15 2.629 0.169 -18.677 1.00 2.05 H new ATOM 0 HB3 LYS A 15 2.213 -1.500 -18.342 1.00 2.05 H new ATOM 0 HG2 LYS A 15 -0.257 -0.464 -18.047 1.00 2.24 H new ATOM 0 HG3 LYS A 15 0.403 0.798 -19.069 1.00 2.24 H new ATOM 0 HD2 LYS A 15 1.167 -0.936 -20.717 1.00 2.90 H new ATOM 0 HD3 LYS A 15 0.511 -2.198 -19.694 1.00 2.90 H new ATOM 0 HE2 LYS A 15 -1.126 -1.971 -21.347 1.00 4.15 H new ATOM 0 HE3 LYS A 15 -1.787 -1.031 -20.024 1.00 4.15 H new ATOM 0 HZ1 LYS A 15 -2.001 0.121 -22.111 1.00 4.63 H new ATOM 0 HZ2 LYS A 15 -0.962 0.979 -21.077 1.00 4.63 H new ATOM 0 HZ3 LYS A 15 -0.322 0.068 -22.359 1.00 4.63 H new ATOM 231 N ALA A 16 4.144 0.084 -15.396 1.00 0.76 N ATOM 232 CA ALA A 16 5.354 -0.287 -14.696 1.00 0.75 C ATOM 233 C ALA A 16 4.991 -1.220 -13.540 1.00 0.68 C ATOM 234 O ALA A 16 3.813 -1.470 -13.285 1.00 0.68 O ATOM 235 CB ALA A 16 6.035 0.999 -14.218 1.00 0.77 C ATOM 0 H ALA A 16 3.917 1.074 -15.300 1.00 0.76 H new ATOM 0 HA ALA A 16 6.049 -0.824 -15.341 1.00 0.75 H new ATOM 0 HB1 ALA A 16 6.952 0.749 -13.685 1.00 0.77 H new ATOM 0 HB2 ALA A 16 6.274 1.625 -15.077 1.00 0.77 H new ATOM 0 HB3 ALA A 16 5.364 1.540 -13.550 1.00 0.77 H new ATOM 241 N ARG A 17 5.995 -1.810 -12.889 1.00 0.70 N ATOM 242 CA ARG A 17 5.785 -2.740 -11.802 1.00 0.69 C ATOM 243 C ARG A 17 6.858 -2.452 -10.753 1.00 0.76 C ATOM 244 O ARG A 17 8.045 -2.551 -11.054 1.00 1.18 O ATOM 245 CB ARG A 17 5.847 -4.192 -12.307 1.00 0.80 C ATOM 246 CG ARG A 17 5.667 -4.400 -13.822 1.00 1.18 C ATOM 247 CD ARG A 17 5.122 -5.799 -14.136 1.00 2.12 C ATOM 248 NE ARG A 17 3.682 -5.898 -13.833 1.00 3.37 N ATOM 249 CZ ARG A 17 2.695 -5.355 -14.569 1.00 4.00 C ATOM 250 NH1 ARG A 17 2.986 -4.650 -15.668 1.00 3.47 N ATOM 251 NH2 ARG A 17 1.419 -5.519 -14.203 1.00 5.72 N ATOM 0 H ARG A 17 6.978 -1.649 -13.110 1.00 0.70 H new ATOM 0 HA ARG A 17 4.795 -2.615 -11.363 1.00 0.69 H new ATOM 0 HB2 ARG A 17 6.809 -4.614 -12.017 1.00 0.80 H new ATOM 0 HB3 ARG A 17 5.078 -4.766 -11.790 1.00 0.80 H new ATOM 0 HG2 ARG A 17 4.985 -3.646 -14.215 1.00 1.18 H new ATOM 0 HG3 ARG A 17 6.623 -4.259 -14.326 1.00 1.18 H new ATOM 0 HD2 ARG A 17 5.290 -6.029 -15.188 1.00 2.12 H new ATOM 0 HD3 ARG A 17 5.669 -6.542 -13.556 1.00 2.12 H new ATOM 0 HE ARG A 17 3.413 -6.420 -12.999 1.00 3.37 H new ATOM 0 HH11 ARG A 17 3.958 -4.523 -15.950 1.00 3.47 H new ATOM 0 HH12 ARG A 17 2.236 -4.240 -16.224 1.00 3.47 H new ATOM 0 HH21 ARG A 17 1.194 -6.056 -13.366 1.00 5.72 H new ATOM 0 HH22 ARG A 17 0.671 -5.107 -14.761 1.00 5.72 H new ATOM 265 N ILE A 18 6.444 -2.052 -9.552 1.00 0.61 N ATOM 266 CA ILE A 18 7.301 -1.612 -8.466 1.00 0.62 C ATOM 267 C ILE A 18 6.768 -2.279 -7.202 1.00 0.52 C ATOM 268 O ILE A 18 5.615 -2.063 -6.845 1.00 0.46 O ATOM 269 CB ILE A 18 7.222 -0.075 -8.340 1.00 0.63 C ATOM 270 CG1 ILE A 18 7.582 0.606 -9.671 1.00 0.71 C ATOM 271 CG2 ILE A 18 8.134 0.430 -7.214 1.00 0.66 C ATOM 272 CD1 ILE A 18 7.572 2.136 -9.579 1.00 0.72 C ATOM 0 H ILE A 18 5.455 -2.027 -9.304 1.00 0.61 H new ATOM 0 HA ILE A 18 8.344 -1.880 -8.637 1.00 0.62 H new ATOM 0 HB ILE A 18 6.194 0.186 -8.091 1.00 0.63 H new ATOM 0 HG12 ILE A 18 8.570 0.272 -9.989 1.00 0.71 H new ATOM 0 HG13 ILE A 18 6.876 0.288 -10.439 1.00 0.71 H new ATOM 0 HG21 ILE A 18 8.061 1.515 -7.145 1.00 0.66 H new ATOM 0 HG22 ILE A 18 7.825 -0.015 -6.268 1.00 0.66 H new ATOM 0 HG23 ILE A 18 9.165 0.149 -7.427 1.00 0.66 H new ATOM 0 HD11 ILE A 18 7.834 2.561 -10.548 1.00 0.72 H new ATOM 0 HD12 ILE A 18 6.578 2.477 -9.290 1.00 0.72 H new ATOM 0 HD13 ILE A 18 8.298 2.460 -8.833 1.00 0.72 H new ATOM 284 N ILE A 19 7.577 -3.085 -6.516 1.00 0.51 N ATOM 285 CA ILE A 19 7.174 -3.654 -5.240 1.00 0.42 C ATOM 286 C ILE A 19 6.969 -2.504 -4.243 1.00 0.41 C ATOM 287 O ILE A 19 7.883 -1.711 -4.011 1.00 0.52 O ATOM 288 CB ILE A 19 8.215 -4.680 -4.749 1.00 0.46 C ATOM 289 CG1 ILE A 19 8.571 -5.744 -5.809 1.00 0.50 C ATOM 290 CG2 ILE A 19 7.736 -5.355 -3.455 1.00 0.46 C ATOM 291 CD1 ILE A 19 7.423 -6.688 -6.188 1.00 0.50 C ATOM 0 H ILE A 19 8.511 -3.355 -6.824 1.00 0.51 H new ATOM 0 HA ILE A 19 6.235 -4.198 -5.343 1.00 0.42 H new ATOM 0 HB ILE A 19 9.129 -4.120 -4.552 1.00 0.46 H new ATOM 0 HG12 ILE A 19 8.917 -5.237 -6.710 1.00 0.50 H new ATOM 0 HG13 ILE A 19 9.405 -6.340 -5.438 1.00 0.50 H new ATOM 0 HG21 ILE A 19 8.483 -6.076 -3.123 1.00 0.46 H new ATOM 0 HG22 ILE A 19 7.592 -4.600 -2.682 1.00 0.46 H new ATOM 0 HG23 ILE A 19 6.793 -5.869 -3.640 1.00 0.46 H new ATOM 0 HD11 ILE A 19 7.769 -7.399 -6.938 1.00 0.50 H new ATOM 0 HD12 ILE A 19 7.089 -7.229 -5.302 1.00 0.50 H new ATOM 0 HD13 ILE A 19 6.594 -6.108 -6.593 1.00 0.50 H new ATOM 303 N ARG A 20 5.768 -2.398 -3.674 1.00 0.32 N ATOM 304 CA ARG A 20 5.432 -1.471 -2.602 1.00 0.37 C ATOM 305 C ARG A 20 4.716 -2.260 -1.520 1.00 0.35 C ATOM 306 O ARG A 20 4.504 -3.460 -1.689 1.00 0.32 O ATOM 307 CB ARG A 20 4.544 -0.333 -3.136 1.00 0.40 C ATOM 308 CG ARG A 20 5.310 0.645 -4.034 1.00 0.49 C ATOM 309 CD ARG A 20 6.252 1.541 -3.219 1.00 0.65 C ATOM 310 NE ARG A 20 7.203 2.234 -4.102 1.00 1.59 N ATOM 311 CZ ARG A 20 8.492 2.490 -3.815 1.00 2.64 C ATOM 312 NH1 ARG A 20 8.971 2.266 -2.585 1.00 3.19 N ATOM 313 NH2 ARG A 20 9.300 2.976 -4.763 1.00 3.57 N ATOM 0 H ARG A 20 4.978 -2.977 -3.959 1.00 0.32 H new ATOM 0 HA ARG A 20 6.333 -1.012 -2.194 1.00 0.37 H new ATOM 0 HB2 ARG A 20 3.713 -0.760 -3.697 1.00 0.40 H new ATOM 0 HB3 ARG A 20 4.115 0.212 -2.295 1.00 0.40 H new ATOM 0 HG2 ARG A 20 5.886 0.087 -4.772 1.00 0.49 H new ATOM 0 HG3 ARG A 20 4.602 1.265 -4.584 1.00 0.49 H new ATOM 0 HD2 ARG A 20 5.671 2.272 -2.657 1.00 0.65 H new ATOM 0 HD3 ARG A 20 6.796 0.939 -2.491 1.00 0.65 H new ATOM 0 HE ARG A 20 6.856 2.547 -5.009 1.00 1.59 H new ATOM 0 HH11 ARG A 20 8.357 1.899 -1.858 1.00 3.19 H new ATOM 0 HH12 ARG A 20 9.950 2.463 -2.375 1.00 3.19 H new ATOM 0 HH21 ARG A 20 8.938 3.152 -5.700 1.00 3.57 H new ATOM 0 HH22 ARG A 20 10.278 3.171 -4.549 1.00 3.57 H new ATOM 327 N TYR A 21 4.369 -1.605 -0.408 1.00 0.42 N ATOM 328 CA TYR A 21 3.674 -2.245 0.694 1.00 0.41 C ATOM 329 C TYR A 21 2.386 -1.482 0.962 1.00 0.40 C ATOM 330 O TYR A 21 2.205 -0.378 0.458 1.00 0.42 O ATOM 331 CB TYR A 21 4.530 -2.310 1.971 1.00 0.40 C ATOM 332 CG TYR A 21 5.978 -2.755 1.817 1.00 0.47 C ATOM 333 CD1 TYR A 21 6.877 -2.010 1.027 1.00 0.52 C ATOM 334 CD2 TYR A 21 6.452 -3.887 2.507 1.00 0.54 C ATOM 335 CE1 TYR A 21 8.166 -2.498 0.765 1.00 0.66 C ATOM 336 CE2 TYR A 21 7.788 -4.302 2.347 1.00 0.64 C ATOM 337 CZ TYR A 21 8.626 -3.642 1.433 1.00 0.70 C ATOM 338 OH TYR A 21 9.898 -4.084 1.233 1.00 0.87 O ATOM 0 H TYR A 21 4.566 -0.616 -0.254 1.00 0.42 H new ATOM 0 HA TYR A 21 3.459 -3.275 0.411 1.00 0.41 H new ATOM 0 HB2 TYR A 21 4.528 -1.321 2.430 1.00 0.40 H new ATOM 0 HB3 TYR A 21 4.041 -2.987 2.671 1.00 0.40 H new ATOM 0 HD1 TYR A 21 6.571 -1.057 0.621 1.00 0.52 H new ATOM 0 HD2 TYR A 21 5.790 -4.437 3.159 1.00 0.54 H new ATOM 0 HE1 TYR A 21 8.802 -1.995 0.052 1.00 0.66 H new ATOM 0 HE2 TYR A 21 8.169 -5.129 2.928 1.00 0.64 H new ATOM 0 HH TYR A 21 10.054 -4.887 1.773 1.00 0.87 H new ATOM 348 N PHE A 22 1.499 -2.045 1.772 1.00 0.38 N ATOM 349 CA PHE A 22 0.222 -1.445 2.118 1.00 0.41 C ATOM 350 C PHE A 22 -0.273 -2.108 3.392 1.00 0.38 C ATOM 351 O PHE A 22 0.053 -3.271 3.640 1.00 0.37 O ATOM 352 CB PHE A 22 -0.816 -1.544 0.982 1.00 0.44 C ATOM 353 CG PHE A 22 -1.448 -2.902 0.713 1.00 0.35 C ATOM 354 CD1 PHE A 22 -0.657 -4.039 0.472 1.00 0.27 C ATOM 355 CD2 PHE A 22 -2.850 -3.020 0.659 1.00 0.56 C ATOM 356 CE1 PHE A 22 -1.264 -5.280 0.220 1.00 0.25 C ATOM 357 CE2 PHE A 22 -3.460 -4.264 0.470 1.00 0.52 C ATOM 358 CZ PHE A 22 -2.666 -5.386 0.213 1.00 0.32 C ATOM 0 H PHE A 22 1.653 -2.951 2.215 1.00 0.38 H new ATOM 0 HA PHE A 22 0.362 -0.376 2.277 1.00 0.41 H new ATOM 0 HB2 PHE A 22 -1.618 -0.839 1.199 1.00 0.44 H new ATOM 0 HB3 PHE A 22 -0.338 -1.209 0.062 1.00 0.44 H new ATOM 0 HD1 PHE A 22 0.420 -3.958 0.481 1.00 0.27 H new ATOM 0 HD2 PHE A 22 -3.463 -2.137 0.765 1.00 0.56 H new ATOM 0 HE1 PHE A 22 -0.655 -6.152 0.032 1.00 0.25 H new ATOM 0 HE2 PHE A 22 -4.535 -4.357 0.522 1.00 0.52 H new ATOM 0 HZ PHE A 22 -3.132 -6.339 0.008 1.00 0.32 H new ATOM 368 N TYR A 23 -1.055 -1.380 4.196 1.00 0.42 N ATOM 369 CA TYR A 23 -1.851 -2.032 5.219 1.00 0.40 C ATOM 370 C TYR A 23 -2.945 -2.819 4.498 1.00 0.44 C ATOM 371 O TYR A 23 -3.737 -2.224 3.765 1.00 0.60 O ATOM 372 CB TYR A 23 -2.441 -1.000 6.189 1.00 0.41 C ATOM 373 CG TYR A 23 -2.903 -1.601 7.503 1.00 0.48 C ATOM 374 CD1 TYR A 23 -4.021 -2.456 7.543 1.00 0.65 C ATOM 375 CD2 TYR A 23 -2.182 -1.347 8.685 1.00 0.73 C ATOM 376 CE1 TYR A 23 -4.390 -3.082 8.747 1.00 0.91 C ATOM 377 CE2 TYR A 23 -2.624 -1.885 9.905 1.00 0.78 C ATOM 378 CZ TYR A 23 -3.725 -2.752 9.938 1.00 0.79 C ATOM 379 OH TYR A 23 -4.144 -3.262 11.131 1.00 1.04 O ATOM 0 H TYR A 23 -1.148 -0.365 4.155 1.00 0.42 H new ATOM 0 HA TYR A 23 -1.240 -2.704 5.822 1.00 0.40 H new ATOM 0 HB2 TYR A 23 -1.692 -0.234 6.392 1.00 0.41 H new ATOM 0 HB3 TYR A 23 -3.284 -0.503 5.710 1.00 0.41 H new ATOM 0 HD1 TYR A 23 -4.597 -2.632 6.646 1.00 0.65 H new ATOM 0 HD2 TYR A 23 -1.290 -0.739 8.654 1.00 0.73 H new ATOM 0 HE1 TYR A 23 -5.183 -3.815 8.755 1.00 0.91 H new ATOM 0 HE2 TYR A 23 -2.113 -1.630 10.822 1.00 0.78 H new ATOM 0 HH TYR A 23 -3.567 -2.929 11.850 1.00 1.04 H new ATOM 389 N ASN A 24 -3.005 -4.136 4.703 1.00 0.37 N ATOM 390 CA ASN A 24 -4.087 -4.949 4.168 1.00 0.41 C ATOM 391 C ASN A 24 -5.021 -5.314 5.298 1.00 0.39 C ATOM 392 O ASN A 24 -4.782 -6.305 5.983 1.00 0.47 O ATOM 393 CB ASN A 24 -3.548 -6.231 3.537 1.00 0.48 C ATOM 394 CG ASN A 24 -4.642 -7.091 2.927 1.00 0.55 C ATOM 395 OD1 ASN A 24 -5.786 -6.662 2.819 1.00 0.61 O ATOM 396 ND2 ASN A 24 -4.304 -8.307 2.511 1.00 0.57 N ATOM 0 H ASN A 24 -2.312 -4.659 5.238 1.00 0.37 H new ATOM 0 HA ASN A 24 -4.610 -4.378 3.400 1.00 0.41 H new ATOM 0 HB2 ASN A 24 -2.822 -5.974 2.766 1.00 0.48 H new ATOM 0 HB3 ASN A 24 -3.018 -6.808 4.294 1.00 0.48 H new ATOM 0 HD21 ASN A 24 -5.005 -8.914 2.087 1.00 0.57 H new ATOM 0 HD22 ASN A 24 -3.343 -8.633 2.616 1.00 0.57 H new ATOM 403 N ALA A 25 -6.120 -4.581 5.467 1.00 0.34 N ATOM 404 CA ALA A 25 -7.142 -4.962 6.423 1.00 0.35 C ATOM 405 C ALA A 25 -7.673 -6.375 6.183 1.00 0.46 C ATOM 406 O ALA A 25 -8.226 -6.963 7.108 1.00 0.53 O ATOM 407 CB ALA A 25 -8.290 -3.961 6.364 1.00 0.35 C ATOM 0 H ALA A 25 -6.320 -3.723 4.953 1.00 0.34 H new ATOM 0 HA ALA A 25 -6.684 -4.956 7.412 1.00 0.35 H new ATOM 0 HB1 ALA A 25 -9.059 -4.246 7.082 1.00 0.35 H new ATOM 0 HB2 ALA A 25 -7.918 -2.966 6.607 1.00 0.35 H new ATOM 0 HB3 ALA A 25 -8.716 -3.954 5.361 1.00 0.35 H new ATOM 413 N LYS A 26 -7.513 -6.931 4.974 1.00 0.56 N ATOM 414 CA LYS A 26 -8.064 -8.250 4.685 1.00 0.73 C ATOM 415 C LYS A 26 -7.135 -9.352 5.215 1.00 0.91 C ATOM 416 O LYS A 26 -7.519 -10.518 5.221 1.00 1.26 O ATOM 417 CB LYS A 26 -8.408 -8.342 3.188 1.00 0.93 C ATOM 418 CG LYS A 26 -9.373 -9.480 2.813 1.00 1.07 C ATOM 419 CD LYS A 26 -8.646 -10.757 2.352 1.00 2.09 C ATOM 420 CE LYS A 26 -9.378 -11.459 1.198 1.00 2.59 C ATOM 421 NZ LYS A 26 -9.340 -10.672 -0.055 1.00 3.57 N ATOM 0 H LYS A 26 -7.016 -6.494 4.198 1.00 0.56 H new ATOM 0 HA LYS A 26 -9.003 -8.407 5.216 1.00 0.73 H new ATOM 0 HB2 LYS A 26 -8.846 -7.395 2.872 1.00 0.93 H new ATOM 0 HB3 LYS A 26 -7.483 -8.469 2.625 1.00 0.93 H new ATOM 0 HG2 LYS A 26 -10.000 -9.716 3.673 1.00 1.07 H new ATOM 0 HG3 LYS A 26 -10.037 -9.139 2.018 1.00 1.07 H new ATOM 0 HD2 LYS A 26 -7.634 -10.503 2.036 1.00 2.09 H new ATOM 0 HD3 LYS A 26 -8.554 -11.444 3.193 1.00 2.09 H new ATOM 0 HE2 LYS A 26 -8.926 -12.435 1.025 1.00 2.59 H new ATOM 0 HE3 LYS A 26 -10.415 -11.634 1.483 1.00 2.59 H new ATOM 0 HZ1 LYS A 26 -9.564 -11.291 -0.860 1.00 3.57 H new ATOM 0 HZ2 LYS A 26 -10.039 -9.904 -0.004 1.00 3.57 H new ATOM 0 HZ3 LYS A 26 -8.390 -10.268 -0.182 1.00 3.57 H new ATOM 435 N ALA A 27 -5.935 -8.986 5.688 1.00 0.73 N ATOM 436 CA ALA A 27 -5.028 -9.871 6.413 1.00 0.86 C ATOM 437 C ALA A 27 -4.855 -9.410 7.867 1.00 0.84 C ATOM 438 O ALA A 27 -4.783 -10.230 8.776 1.00 1.13 O ATOM 439 CB ALA A 27 -3.685 -9.894 5.690 1.00 0.91 C ATOM 0 H ALA A 27 -5.565 -8.043 5.571 1.00 0.73 H new ATOM 0 HA ALA A 27 -5.448 -10.877 6.439 1.00 0.86 H new ATOM 0 HB1 ALA A 27 -2.997 -10.552 6.221 1.00 0.91 H new ATOM 0 HB2 ALA A 27 -3.825 -10.261 4.673 1.00 0.91 H new ATOM 0 HB3 ALA A 27 -3.272 -8.886 5.658 1.00 0.91 H new ATOM 445 N GLY A 28 -4.780 -8.094 8.076 1.00 0.72 N ATOM 446 CA GLY A 28 -4.662 -7.441 9.370 1.00 0.82 C ATOM 447 C GLY A 28 -3.223 -7.029 9.687 1.00 0.83 C ATOM 448 O GLY A 28 -2.855 -6.990 10.858 1.00 1.83 O ATOM 0 H GLY A 28 -4.801 -7.426 7.305 1.00 0.72 H new ATOM 0 HA2 GLY A 28 -5.302 -6.559 9.388 1.00 0.82 H new ATOM 0 HA3 GLY A 28 -5.024 -8.114 10.148 1.00 0.82 H new ATOM 452 N LEU A 29 -2.414 -6.693 8.673 1.00 0.44 N ATOM 453 CA LEU A 29 -1.008 -6.323 8.844 1.00 0.38 C ATOM 454 C LEU A 29 -0.483 -5.630 7.578 1.00 0.38 C ATOM 455 O LEU A 29 -1.248 -5.445 6.625 1.00 0.59 O ATOM 456 CB LEU A 29 -0.174 -7.553 9.255 1.00 0.64 C ATOM 457 CG LEU A 29 -0.262 -8.727 8.261 1.00 1.67 C ATOM 458 CD1 LEU A 29 1.100 -8.975 7.604 1.00 2.53 C ATOM 459 CD2 LEU A 29 -0.710 -10.008 8.976 1.00 2.81 C ATOM 0 H LEU A 29 -2.724 -6.671 7.701 1.00 0.44 H new ATOM 0 HA LEU A 29 -0.914 -5.602 9.656 1.00 0.38 H new ATOM 0 HB2 LEU A 29 0.869 -7.254 9.358 1.00 0.64 H new ATOM 0 HB3 LEU A 29 -0.506 -7.894 10.235 1.00 0.64 H new ATOM 0 HG LEU A 29 -0.994 -8.464 7.497 1.00 1.67 H new ATOM 0 HD11 LEU A 29 1.021 -9.807 6.905 1.00 2.53 H new ATOM 0 HD12 LEU A 29 1.414 -8.079 7.068 1.00 2.53 H new ATOM 0 HD13 LEU A 29 1.836 -9.215 8.371 1.00 2.53 H new ATOM 0 HD21 LEU A 29 -0.766 -10.825 8.257 1.00 2.81 H new ATOM 0 HD22 LEU A 29 0.008 -10.260 9.756 1.00 2.81 H new ATOM 0 HD23 LEU A 29 -1.691 -9.851 9.424 1.00 2.81 H new ATOM 471 N CYS A 30 0.797 -5.225 7.573 1.00 0.29 N ATOM 472 CA CYS A 30 1.398 -4.494 6.462 1.00 0.33 C ATOM 473 C CYS A 30 2.099 -5.493 5.551 1.00 0.43 C ATOM 474 O CYS A 30 2.946 -6.249 6.021 1.00 0.54 O ATOM 475 CB CYS A 30 2.387 -3.464 7.004 1.00 0.41 C ATOM 476 SG CYS A 30 1.656 -2.139 8.001 1.00 0.47 S ATOM 0 H CYS A 30 1.441 -5.399 8.345 1.00 0.29 H new ATOM 0 HA CYS A 30 0.634 -3.964 5.893 1.00 0.33 H new ATOM 0 HB2 CYS A 30 3.132 -3.982 7.608 1.00 0.41 H new ATOM 0 HB3 CYS A 30 2.915 -3.014 6.163 1.00 0.41 H new ATOM 481 N GLN A 31 1.733 -5.522 4.268 1.00 0.44 N ATOM 482 CA GLN A 31 2.179 -6.536 3.319 1.00 0.54 C ATOM 483 C GLN A 31 2.648 -5.861 2.046 1.00 0.46 C ATOM 484 O GLN A 31 2.340 -4.695 1.821 1.00 0.32 O ATOM 485 CB GLN A 31 1.041 -7.503 2.963 1.00 0.64 C ATOM 486 CG GLN A 31 0.858 -8.615 3.998 1.00 0.78 C ATOM 487 CD GLN A 31 0.049 -9.766 3.407 1.00 1.22 C ATOM 488 OE1 GLN A 31 0.469 -10.399 2.445 1.00 2.64 O ATOM 489 NE2 GLN A 31 -1.123 -10.053 3.962 1.00 1.28 N ATOM 0 H GLN A 31 1.108 -4.829 3.856 1.00 0.44 H new ATOM 0 HA GLN A 31 2.990 -7.098 3.782 1.00 0.54 H new ATOM 0 HB2 GLN A 31 0.111 -6.943 2.871 1.00 0.64 H new ATOM 0 HB3 GLN A 31 1.242 -7.950 1.989 1.00 0.64 H new ATOM 0 HG2 GLN A 31 1.832 -8.978 4.327 1.00 0.78 H new ATOM 0 HG3 GLN A 31 0.351 -8.221 4.879 1.00 0.78 H new ATOM 0 HE21 GLN A 31 -1.454 -9.514 4.762 1.00 1.28 H new ATOM 0 HE22 GLN A 31 -1.692 -10.813 3.588 1.00 1.28 H new ATOM 498 N THR A 32 3.373 -6.616 1.223 1.00 0.60 N ATOM 499 CA THR A 32 3.889 -6.209 -0.066 1.00 0.45 C ATOM 500 C THR A 32 2.830 -6.389 -1.158 1.00 0.42 C ATOM 501 O THR A 32 1.939 -7.225 -1.017 1.00 0.55 O ATOM 502 CB THR A 32 5.078 -7.116 -0.376 1.00 0.40 C ATOM 503 OG1 THR A 32 4.716 -8.459 -0.100 1.00 0.74 O ATOM 504 CG2 THR A 32 6.292 -6.768 0.484 1.00 0.78 C ATOM 0 H THR A 32 3.625 -7.576 1.457 1.00 0.60 H new ATOM 0 HA THR A 32 4.174 -5.157 -0.040 1.00 0.45 H new ATOM 0 HB THR A 32 5.339 -6.979 -1.425 1.00 0.40 H new ATOM 0 HG1 THR A 32 5.473 -9.049 -0.298 1.00 0.74 H new ATOM 0 HG21 THR A 32 7.118 -7.435 0.235 1.00 0.78 H new ATOM 0 HG22 THR A 32 6.589 -5.736 0.294 1.00 0.78 H new ATOM 0 HG23 THR A 32 6.037 -6.884 1.537 1.00 0.78 H new ATOM 512 N PHE A 33 2.974 -5.678 -2.278 1.00 0.35 N ATOM 513 CA PHE A 33 2.215 -5.886 -3.503 1.00 0.39 C ATOM 514 C PHE A 33 2.955 -5.190 -4.654 1.00 0.31 C ATOM 515 O PHE A 33 3.896 -4.434 -4.408 1.00 0.27 O ATOM 516 CB PHE A 33 0.779 -5.361 -3.341 1.00 0.49 C ATOM 517 CG PHE A 33 0.655 -3.850 -3.400 1.00 0.44 C ATOM 518 CD1 PHE A 33 1.207 -3.045 -2.387 1.00 0.39 C ATOM 519 CD2 PHE A 33 0.084 -3.245 -4.532 1.00 0.48 C ATOM 520 CE1 PHE A 33 1.178 -1.646 -2.509 1.00 0.46 C ATOM 521 CE2 PHE A 33 0.070 -1.847 -4.660 1.00 0.46 C ATOM 522 CZ PHE A 33 0.598 -1.046 -3.636 1.00 0.50 C ATOM 0 H PHE A 33 3.647 -4.916 -2.355 1.00 0.35 H new ATOM 0 HA PHE A 33 2.136 -6.950 -3.726 1.00 0.39 H new ATOM 0 HB2 PHE A 33 0.156 -5.796 -4.123 1.00 0.49 H new ATOM 0 HB3 PHE A 33 0.383 -5.709 -2.387 1.00 0.49 H new ATOM 0 HD1 PHE A 33 1.653 -3.502 -1.516 1.00 0.39 H new ATOM 0 HD2 PHE A 33 -0.347 -3.859 -5.309 1.00 0.48 H new ATOM 0 HE1 PHE A 33 1.604 -1.030 -1.731 1.00 0.46 H new ATOM 0 HE2 PHE A 33 -0.346 -1.389 -5.545 1.00 0.46 H new ATOM 0 HZ PHE A 33 0.558 0.030 -3.716 1.00 0.50 H new ATOM 532 N VAL A 34 2.544 -5.439 -5.903 1.00 0.36 N ATOM 533 CA VAL A 34 3.057 -4.719 -7.065 1.00 0.36 C ATOM 534 C VAL A 34 2.230 -3.450 -7.243 1.00 0.35 C ATOM 535 O VAL A 34 1.008 -3.519 -7.340 1.00 0.43 O ATOM 536 CB VAL A 34 2.950 -5.573 -8.340 1.00 0.44 C ATOM 537 CG1 VAL A 34 3.364 -4.746 -9.572 1.00 0.48 C ATOM 538 CG2 VAL A 34 3.827 -6.827 -8.237 1.00 0.53 C ATOM 0 H VAL A 34 1.846 -6.146 -6.132 1.00 0.36 H new ATOM 0 HA VAL A 34 4.109 -4.483 -6.902 1.00 0.36 H new ATOM 0 HB VAL A 34 1.912 -5.886 -8.450 1.00 0.44 H new ATOM 0 HG11 VAL A 34 3.284 -5.362 -10.468 1.00 0.48 H new ATOM 0 HG12 VAL A 34 2.708 -3.881 -9.667 1.00 0.48 H new ATOM 0 HG13 VAL A 34 4.394 -4.409 -9.455 1.00 0.48 H new ATOM 0 HG21 VAL A 34 3.733 -7.413 -9.151 1.00 0.53 H new ATOM 0 HG22 VAL A 34 4.868 -6.533 -8.100 1.00 0.53 H new ATOM 0 HG23 VAL A 34 3.505 -7.428 -7.386 1.00 0.53 H new ATOM 548 N TYR A 35 2.906 -2.311 -7.350 1.00 0.34 N ATOM 549 CA TYR A 35 2.339 -1.015 -7.642 1.00 0.31 C ATOM 550 C TYR A 35 2.842 -0.578 -9.015 1.00 0.35 C ATOM 551 O TYR A 35 3.911 -1.003 -9.442 1.00 0.49 O ATOM 552 CB TYR A 35 2.822 -0.066 -6.544 1.00 0.35 C ATOM 553 CG TYR A 35 2.486 1.387 -6.759 1.00 0.34 C ATOM 554 CD1 TYR A 35 1.143 1.801 -6.739 1.00 0.41 C ATOM 555 CD2 TYR A 35 3.518 2.327 -6.951 1.00 0.34 C ATOM 556 CE1 TYR A 35 0.827 3.143 -6.985 1.00 0.47 C ATOM 557 CE2 TYR A 35 3.189 3.673 -7.167 1.00 0.37 C ATOM 558 CZ TYR A 35 1.848 4.046 -7.299 1.00 0.42 C ATOM 559 OH TYR A 35 1.552 5.249 -7.848 1.00 0.48 O ATOM 0 H TYR A 35 3.918 -2.274 -7.227 1.00 0.34 H new ATOM 0 HA TYR A 35 1.249 -1.025 -7.663 1.00 0.31 H new ATOM 0 HB2 TYR A 35 2.392 -0.385 -5.595 1.00 0.35 H new ATOM 0 HB3 TYR A 35 3.904 -0.163 -6.452 1.00 0.35 H new ATOM 0 HD1 TYR A 35 0.358 1.088 -6.535 1.00 0.41 H new ATOM 0 HD2 TYR A 35 4.552 2.014 -6.932 1.00 0.34 H new ATOM 0 HE1 TYR A 35 -0.198 3.478 -6.933 1.00 0.47 H new ATOM 0 HE2 TYR A 35 3.968 4.418 -7.231 1.00 0.37 H new ATOM 0 HH TYR A 35 0.683 5.198 -8.299 1.00 0.48 H new ATOM 569 N GLY A 36 2.070 0.255 -9.710 1.00 0.31 N ATOM 570 CA GLY A 36 2.394 0.733 -11.041 1.00 0.41 C ATOM 571 C GLY A 36 3.559 1.710 -10.989 1.00 0.45 C ATOM 572 O GLY A 36 4.689 1.358 -11.312 1.00 0.69 O ATOM 0 H GLY A 36 1.187 0.620 -9.352 1.00 0.31 H new ATOM 0 HA2 GLY A 36 2.647 -0.110 -11.684 1.00 0.41 H new ATOM 0 HA3 GLY A 36 1.523 1.220 -11.481 1.00 0.41 H new ATOM 576 N GLY A 37 3.270 2.951 -10.589 1.00 0.44 N ATOM 577 CA GLY A 37 4.262 4.020 -10.528 1.00 0.52 C ATOM 578 C GLY A 37 3.678 5.391 -10.868 1.00 0.72 C ATOM 579 O GLY A 37 4.373 6.220 -11.448 1.00 1.76 O ATOM 0 H GLY A 37 2.336 3.241 -10.298 1.00 0.44 H new ATOM 0 HA2 GLY A 37 4.694 4.052 -9.528 1.00 0.52 H new ATOM 0 HA3 GLY A 37 5.075 3.795 -11.219 1.00 0.52 H new ATOM 583 N CYS A 38 2.417 5.648 -10.502 1.00 0.70 N ATOM 584 CA CYS A 38 1.762 6.946 -10.619 1.00 0.61 C ATOM 585 C CYS A 38 0.394 6.879 -9.942 1.00 0.58 C ATOM 586 O CYS A 38 -0.172 5.796 -9.792 1.00 0.62 O ATOM 587 CB CYS A 38 1.625 7.432 -12.067 1.00 0.69 C ATOM 588 SG CYS A 38 0.671 6.418 -13.222 1.00 1.11 S ATOM 0 H CYS A 38 1.809 4.932 -10.104 1.00 0.70 H new ATOM 0 HA CYS A 38 2.397 7.678 -10.120 1.00 0.61 H new ATOM 0 HB2 CYS A 38 1.174 8.424 -12.044 1.00 0.69 H new ATOM 0 HB3 CYS A 38 2.629 7.547 -12.476 1.00 0.69 H new ATOM 593 N ARG A 39 -0.104 8.025 -9.463 1.00 0.63 N ATOM 594 CA ARG A 39 -1.320 8.125 -8.656 1.00 0.75 C ATOM 595 C ARG A 39 -1.281 7.153 -7.464 1.00 0.70 C ATOM 596 O ARG A 39 -2.209 6.379 -7.236 1.00 0.75 O ATOM 597 CB ARG A 39 -2.588 7.989 -9.531 1.00 0.89 C ATOM 598 CG ARG A 39 -3.063 9.332 -10.109 1.00 1.51 C ATOM 599 CD ARG A 39 -2.214 9.873 -11.271 1.00 1.77 C ATOM 600 NE ARG A 39 -2.850 9.632 -12.577 1.00 2.42 N ATOM 601 CZ ARG A 39 -2.415 10.149 -13.740 1.00 3.26 C ATOM 602 NH1 ARG A 39 -1.266 10.832 -13.775 1.00 3.78 N ATOM 603 NH2 ARG A 39 -3.134 9.989 -14.857 1.00 4.28 N ATOM 0 H ARG A 39 0.340 8.928 -9.631 1.00 0.63 H new ATOM 0 HA ARG A 39 -1.367 9.124 -8.222 1.00 0.75 H new ATOM 0 HB2 ARG A 39 -2.386 7.298 -10.349 1.00 0.89 H new ATOM 0 HB3 ARG A 39 -3.389 7.552 -8.935 1.00 0.89 H new ATOM 0 HG2 ARG A 39 -4.092 9.220 -10.451 1.00 1.51 H new ATOM 0 HG3 ARG A 39 -3.072 10.072 -9.309 1.00 1.51 H new ATOM 0 HD2 ARG A 39 -2.055 10.943 -11.137 1.00 1.77 H new ATOM 0 HD3 ARG A 39 -1.232 9.401 -11.253 1.00 1.77 H new ATOM 0 HE ARG A 39 -3.675 9.033 -12.601 1.00 2.42 H new ATOM 0 HH11 ARG A 39 -0.722 10.960 -12.921 1.00 3.78 H new ATOM 0 HH12 ARG A 39 -0.933 11.225 -14.655 1.00 3.78 H new ATOM 0 HH21 ARG A 39 -4.014 9.474 -14.828 1.00 4.28 H new ATOM 0 HH22 ARG A 39 -2.802 10.382 -15.738 1.00 4.28 H new ATOM 617 N ALA A 40 -0.194 7.212 -6.686 1.00 0.65 N ATOM 618 CA ALA A 40 -0.073 6.447 -5.454 1.00 0.63 C ATOM 619 C ALA A 40 -1.129 6.938 -4.464 1.00 0.73 C ATOM 620 O ALA A 40 -1.312 8.145 -4.312 1.00 1.10 O ATOM 621 CB ALA A 40 1.335 6.580 -4.868 1.00 0.66 C ATOM 0 H ALA A 40 0.619 7.790 -6.897 1.00 0.65 H new ATOM 0 HA ALA A 40 -0.238 5.390 -5.662 1.00 0.63 H new ATOM 0 HB1 ALA A 40 1.402 6.000 -3.948 1.00 0.66 H new ATOM 0 HB2 ALA A 40 2.065 6.207 -5.586 1.00 0.66 H new ATOM 0 HB3 ALA A 40 1.542 7.628 -4.652 1.00 0.66 H new ATOM 627 N LYS A 41 -1.846 6.014 -3.827 1.00 0.48 N ATOM 628 CA LYS A 41 -2.883 6.347 -2.863 1.00 0.45 C ATOM 629 C LYS A 41 -2.275 6.489 -1.464 1.00 0.43 C ATOM 630 O LYS A 41 -1.062 6.405 -1.293 1.00 0.52 O ATOM 631 CB LYS A 41 -3.960 5.255 -2.897 1.00 0.53 C ATOM 632 CG LYS A 41 -4.622 5.097 -4.271 1.00 0.86 C ATOM 633 CD LYS A 41 -5.430 6.341 -4.675 1.00 1.10 C ATOM 634 CE LYS A 41 -6.822 5.922 -5.165 1.00 1.35 C ATOM 635 NZ LYS A 41 -7.625 7.073 -5.626 1.00 2.21 N ATOM 0 H LYS A 41 -1.721 5.012 -3.968 1.00 0.48 H new ATOM 0 HA LYS A 41 -3.342 7.302 -3.120 1.00 0.45 H new ATOM 0 HB2 LYS A 41 -3.513 4.305 -2.606 1.00 0.53 H new ATOM 0 HB3 LYS A 41 -4.726 5.487 -2.157 1.00 0.53 H new ATOM 0 HG2 LYS A 41 -3.855 4.905 -5.021 1.00 0.86 H new ATOM 0 HG3 LYS A 41 -5.280 4.228 -4.257 1.00 0.86 H new ATOM 0 HD2 LYS A 41 -5.522 7.017 -3.825 1.00 1.10 H new ATOM 0 HD3 LYS A 41 -4.907 6.886 -5.461 1.00 1.10 H new ATOM 0 HE2 LYS A 41 -6.717 5.206 -5.980 1.00 1.35 H new ATOM 0 HE3 LYS A 41 -7.350 5.413 -4.359 1.00 1.35 H new ATOM 0 HZ1 LYS A 41 -8.556 6.740 -5.947 1.00 2.21 H new ATOM 0 HZ2 LYS A 41 -7.749 7.746 -4.843 1.00 2.21 H new ATOM 0 HZ3 LYS A 41 -7.136 7.545 -6.413 1.00 2.21 H new ATOM 649 N ARG A 42 -3.126 6.675 -0.451 1.00 0.41 N ATOM 650 CA ARG A 42 -2.699 6.646 0.944 1.00 0.51 C ATOM 651 C ARG A 42 -2.279 5.228 1.352 1.00 0.57 C ATOM 652 O ARG A 42 -1.335 5.046 2.118 1.00 0.81 O ATOM 653 CB ARG A 42 -3.837 7.158 1.833 1.00 0.62 C ATOM 654 CG ARG A 42 -3.971 8.685 1.752 1.00 0.86 C ATOM 655 CD ARG A 42 -5.154 9.172 2.599 1.00 1.28 C ATOM 656 NE ARG A 42 -6.445 8.786 2.001 1.00 2.42 N ATOM 657 CZ ARG A 42 -7.184 9.531 1.163 1.00 3.28 C ATOM 658 NH1 ARG A 42 -6.722 10.710 0.727 1.00 3.43 N ATOM 659 NH2 ARG A 42 -8.381 9.091 0.762 1.00 4.86 N ATOM 0 H ARG A 42 -4.123 6.849 -0.577 1.00 0.41 H new ATOM 0 HA ARG A 42 -1.832 7.295 1.069 1.00 0.51 H new ATOM 0 HB2 ARG A 42 -4.775 6.693 1.529 1.00 0.62 H new ATOM 0 HB3 ARG A 42 -3.654 6.862 2.866 1.00 0.62 H new ATOM 0 HG2 ARG A 42 -3.051 9.155 2.100 1.00 0.86 H new ATOM 0 HG3 ARG A 42 -4.111 8.988 0.714 1.00 0.86 H new ATOM 0 HD2 ARG A 42 -5.079 8.756 3.604 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -5.109 10.256 2.699 1.00 1.28 H new ATOM 0 HE ARG A 42 -6.811 7.866 2.247 1.00 2.42 H new ATOM 0 HH11 ARG A 42 -5.807 11.043 1.031 1.00 3.43 H new ATOM 0 HH12 ARG A 42 -7.285 11.274 0.091 1.00 3.43 H new ATOM 0 HH21 ARG A 42 -8.731 8.192 1.093 1.00 4.86 H new ATOM 0 HH22 ARG A 42 -8.945 9.655 0.126 1.00 4.86 H new ATOM 673 N ASN A 43 -2.983 4.213 0.850 1.00 0.58 N ATOM 674 CA ASN A 43 -2.753 2.807 1.171 1.00 0.85 C ATOM 675 C ASN A 43 -1.531 2.271 0.410 1.00 0.75 C ATOM 676 O ASN A 43 -1.626 1.321 -0.358 1.00 0.87 O ATOM 677 CB ASN A 43 -4.075 2.072 0.904 1.00 1.04 C ATOM 678 CG ASN A 43 -4.029 0.552 0.877 1.00 1.74 C ATOM 679 OD1 ASN A 43 -4.231 -0.074 -0.157 1.00 3.73 O ATOM 680 ND2 ASN A 43 -3.814 -0.027 2.052 1.00 0.55 N ATOM 0 H ASN A 43 -3.749 4.352 0.191 1.00 0.58 H new ATOM 0 HA ASN A 43 -2.491 2.648 2.217 1.00 0.85 H new ATOM 0 HB2 ASN A 43 -4.791 2.375 1.668 1.00 1.04 H new ATOM 0 HB3 ASN A 43 -4.466 2.416 -0.054 1.00 1.04 H new ATOM 0 HD21 ASN A 43 -3.811 -1.044 2.126 1.00 0.55 H new ATOM 0 HD22 ASN A 43 -3.651 0.545 2.880 1.00 0.55 H new ATOM 687 N ASN A 44 -0.368 2.892 0.624 1.00 0.63 N ATOM 688 CA ASN A 44 0.848 2.654 -0.150 1.00 0.51 C ATOM 689 C ASN A 44 2.039 3.123 0.691 1.00 0.56 C ATOM 690 O ASN A 44 2.176 4.323 0.913 1.00 0.97 O ATOM 691 CB ASN A 44 0.790 3.472 -1.459 1.00 0.50 C ATOM 692 CG ASN A 44 0.624 2.650 -2.730 1.00 1.36 C ATOM 693 OD1 ASN A 44 -0.467 2.194 -3.048 1.00 2.95 O ATOM 694 ND2 ASN A 44 1.684 2.515 -3.523 1.00 1.05 N ATOM 0 H ASN A 44 -0.245 3.590 1.358 1.00 0.63 H new ATOM 0 HA ASN A 44 0.946 1.596 -0.395 1.00 0.51 H new ATOM 0 HB2 ASN A 44 -0.038 4.178 -1.391 1.00 0.50 H new ATOM 0 HB3 ASN A 44 1.704 4.060 -1.542 1.00 0.50 H new ATOM 0 HD21 ASN A 44 1.596 2.025 -4.413 1.00 1.05 H new ATOM 0 HD22 ASN A 44 2.585 2.902 -3.241 1.00 1.05 H new ATOM 701 N PHE A 45 2.904 2.212 1.148 1.00 0.29 N ATOM 702 CA PHE A 45 4.067 2.534 1.961 1.00 0.35 C ATOM 703 C PHE A 45 5.335 1.945 1.355 1.00 0.37 C ATOM 704 O PHE A 45 5.291 1.123 0.436 1.00 0.39 O ATOM 705 CB PHE A 45 3.852 2.003 3.376 1.00 0.35 C ATOM 706 CG PHE A 45 2.572 2.512 3.998 1.00 0.36 C ATOM 707 CD1 PHE A 45 2.487 3.851 4.411 1.00 0.38 C ATOM 708 CD2 PHE A 45 1.436 1.686 4.062 1.00 0.41 C ATOM 709 CE1 PHE A 45 1.269 4.356 4.889 1.00 0.42 C ATOM 710 CE2 PHE A 45 0.238 2.173 4.609 1.00 0.44 C ATOM 711 CZ PHE A 45 0.160 3.507 5.040 1.00 0.42 C ATOM 0 H PHE A 45 2.808 1.215 0.957 1.00 0.29 H new ATOM 0 HA PHE A 45 4.189 3.617 1.994 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.832 0.913 3.352 1.00 0.35 H new ATOM 0 HB3 PHE A 45 4.696 2.293 4.001 1.00 0.35 H new ATOM 0 HD1 PHE A 45 3.356 4.490 4.361 1.00 0.38 H new ATOM 0 HD2 PHE A 45 1.485 0.674 3.689 1.00 0.41 H new ATOM 0 HE1 PHE A 45 1.183 5.402 5.142 1.00 0.42 H new ATOM 0 HE2 PHE A 45 -0.620 1.524 4.698 1.00 0.44 H new ATOM 0 HZ PHE A 45 -0.750 3.879 5.486 1.00 0.42 H new ATOM 721 N LYS A 46 6.471 2.398 1.893 1.00 0.58 N ATOM 722 CA LYS A 46 7.806 2.059 1.418 1.00 0.76 C ATOM 723 C LYS A 46 8.376 0.850 2.152 1.00 0.70 C ATOM 724 O LYS A 46 9.306 0.218 1.657 1.00 0.86 O ATOM 725 CB LYS A 46 8.720 3.280 1.571 1.00 0.96 C ATOM 726 CG LYS A 46 8.052 4.487 0.901 1.00 1.82 C ATOM 727 CD LYS A 46 9.026 5.404 0.145 1.00 2.06 C ATOM 728 CE LYS A 46 9.736 6.409 1.065 1.00 3.20 C ATOM 729 NZ LYS A 46 10.674 5.764 2.006 1.00 3.85 N ATOM 0 H LYS A 46 6.482 3.029 2.694 1.00 0.58 H new ATOM 0 HA LYS A 46 7.744 1.785 0.365 1.00 0.76 H new ATOM 0 HB2 LYS A 46 8.900 3.486 2.626 1.00 0.96 H new ATOM 0 HB3 LYS A 46 9.690 3.084 1.114 1.00 0.96 H new ATOM 0 HG2 LYS A 46 7.293 4.129 0.205 1.00 1.82 H new ATOM 0 HG3 LYS A 46 7.536 5.072 1.662 1.00 1.82 H new ATOM 0 HD2 LYS A 46 9.773 4.793 -0.362 1.00 2.06 H new ATOM 0 HD3 LYS A 46 8.481 5.948 -0.627 1.00 2.06 H new ATOM 0 HE2 LYS A 46 10.280 7.131 0.455 1.00 3.20 H new ATOM 0 HE3 LYS A 46 8.989 6.967 1.630 1.00 3.20 H new ATOM 0 HZ1 LYS A 46 11.280 6.488 2.443 1.00 3.85 H new ATOM 0 HZ2 LYS A 46 10.137 5.268 2.746 1.00 3.85 H new ATOM 0 HZ3 LYS A 46 11.267 5.081 1.492 1.00 3.85 H new ATOM 743 N SER A 47 7.822 0.539 3.322 1.00 0.53 N ATOM 744 CA SER A 47 8.143 -0.662 4.073 1.00 0.51 C ATOM 745 C SER A 47 7.009 -0.984 5.043 1.00 0.43 C ATOM 746 O SER A 47 6.148 -0.138 5.305 1.00 0.39 O ATOM 747 CB SER A 47 9.469 -0.498 4.822 1.00 0.49 C ATOM 748 OG SER A 47 9.296 0.365 5.931 1.00 0.43 O ATOM 0 H SER A 47 7.126 1.128 3.779 1.00 0.53 H new ATOM 0 HA SER A 47 8.256 -1.492 3.376 1.00 0.51 H new ATOM 0 HB2 SER A 47 9.828 -1.470 5.160 1.00 0.49 H new ATOM 0 HB3 SER A 47 10.227 -0.094 4.151 1.00 0.49 H new ATOM 0 HG SER A 47 10.171 0.591 6.310 1.00 0.43 H new ATOM 754 N ALA A 48 7.037 -2.201 5.600 1.00 0.44 N ATOM 755 CA ALA A 48 6.105 -2.587 6.645 1.00 0.40 C ATOM 756 C ALA A 48 6.306 -1.717 7.885 1.00 0.37 C ATOM 757 O ALA A 48 5.322 -1.333 8.505 1.00 0.37 O ATOM 758 CB ALA A 48 6.207 -4.078 6.977 1.00 0.45 C ATOM 0 H ALA A 48 7.700 -2.931 5.338 1.00 0.44 H new ATOM 0 HA ALA A 48 5.094 -2.420 6.273 1.00 0.40 H new ATOM 0 HB1 ALA A 48 5.494 -4.325 7.763 1.00 0.45 H new ATOM 0 HB2 ALA A 48 5.984 -4.665 6.086 1.00 0.45 H new ATOM 0 HB3 ALA A 48 7.217 -4.306 7.318 1.00 0.45 H new ATOM 764 N GLU A 49 7.555 -1.378 8.234 1.00 0.39 N ATOM 765 CA GLU A 49 7.829 -0.455 9.333 1.00 0.44 C ATOM 766 C GLU A 49 7.021 0.825 9.145 1.00 0.37 C ATOM 767 O GLU A 49 6.282 1.245 10.029 1.00 0.37 O ATOM 768 CB GLU A 49 9.320 -0.083 9.400 1.00 0.70 C ATOM 769 CG GLU A 49 9.578 0.803 10.627 1.00 1.76 C ATOM 770 CD GLU A 49 10.915 1.518 10.541 1.00 2.09 C ATOM 771 OE1 GLU A 49 11.901 0.857 10.163 1.00 2.04 O ATOM 772 OE2 GLU A 49 10.899 2.748 10.776 1.00 3.80 O ATOM 0 H GLU A 49 8.390 -1.732 7.767 1.00 0.39 H new ATOM 0 HA GLU A 49 7.548 -0.956 10.260 1.00 0.44 H new ATOM 0 HB2 GLU A 49 9.928 -0.986 9.457 1.00 0.70 H new ATOM 0 HB3 GLU A 49 9.615 0.442 8.492 1.00 0.70 H new ATOM 0 HG2 GLU A 49 8.779 1.538 10.718 1.00 1.76 H new ATOM 0 HG3 GLU A 49 9.552 0.191 11.528 1.00 1.76 H new ATOM 779 N ASP A 50 7.227 1.473 8.000 1.00 0.36 N ATOM 780 CA ASP A 50 6.689 2.795 7.730 1.00 0.37 C ATOM 781 C ASP A 50 5.160 2.768 7.750 1.00 0.35 C ATOM 782 O ASP A 50 4.507 3.598 8.389 1.00 0.40 O ATOM 783 CB ASP A 50 7.271 3.293 6.408 1.00 0.49 C ATOM 784 CG ASP A 50 7.015 4.770 6.227 1.00 1.36 C ATOM 785 OD1 ASP A 50 7.569 5.526 7.063 1.00 2.45 O ATOM 786 OD2 ASP A 50 6.310 5.099 5.250 1.00 2.38 O ATOM 0 H ASP A 50 7.776 1.089 7.231 1.00 0.36 H new ATOM 0 HA ASP A 50 6.980 3.499 8.510 1.00 0.37 H new ATOM 0 HB2 ASP A 50 8.344 3.100 6.383 1.00 0.49 H new ATOM 0 HB3 ASP A 50 6.828 2.739 5.580 1.00 0.49 H new ATOM 791 N CYS A 51 4.604 1.737 7.110 1.00 0.31 N ATOM 792 CA CYS A 51 3.196 1.380 7.217 1.00 0.27 C ATOM 793 C CYS A 51 2.748 1.271 8.678 1.00 0.28 C ATOM 794 O CYS A 51 1.755 1.883 9.065 1.00 0.32 O ATOM 795 CB CYS A 51 2.973 0.075 6.460 1.00 0.29 C ATOM 796 SG CYS A 51 1.325 -0.642 6.609 1.00 0.36 S ATOM 0 H CYS A 51 5.132 1.119 6.494 1.00 0.31 H new ATOM 0 HA CYS A 51 2.586 2.167 6.774 1.00 0.27 H new ATOM 0 HB2 CYS A 51 3.180 0.249 5.404 1.00 0.29 H new ATOM 0 HB3 CYS A 51 3.701 -0.657 6.811 1.00 0.29 H new ATOM 801 N MET A 52 3.485 0.524 9.503 1.00 0.38 N ATOM 802 CA MET A 52 3.170 0.355 10.920 1.00 0.49 C ATOM 803 C MET A 52 3.183 1.697 11.655 1.00 0.45 C ATOM 804 O MET A 52 2.221 2.044 12.332 1.00 0.50 O ATOM 805 CB MET A 52 4.120 -0.659 11.585 1.00 0.68 C ATOM 806 CG MET A 52 3.359 -1.636 12.492 1.00 1.36 C ATOM 807 SD MET A 52 2.138 -2.703 11.676 1.00 1.63 S ATOM 808 CE MET A 52 3.214 -3.714 10.635 1.00 2.43 C ATOM 0 H MET A 52 4.319 0.019 9.205 1.00 0.38 H new ATOM 0 HA MET A 52 2.159 -0.047 10.989 1.00 0.49 H new ATOM 0 HB2 MET A 52 4.654 -1.217 10.816 1.00 0.68 H new ATOM 0 HB3 MET A 52 4.869 -0.126 12.171 1.00 0.68 H new ATOM 0 HG2 MET A 52 4.086 -2.272 12.997 1.00 1.36 H new ATOM 0 HG3 MET A 52 2.849 -1.060 13.264 1.00 1.36 H new ATOM 0 HE1 MET A 52 2.621 -4.481 10.136 1.00 2.43 H new ATOM 0 HE2 MET A 52 3.695 -3.083 9.888 1.00 2.43 H new ATOM 0 HE3 MET A 52 3.976 -4.189 11.253 1.00 2.43 H new ATOM 818 N ARG A 53 4.261 2.468 11.515 1.00 0.46 N ATOM 819 CA ARG A 53 4.353 3.801 12.099 1.00 0.52 C ATOM 820 C ARG A 53 3.163 4.667 11.678 1.00 0.47 C ATOM 821 O ARG A 53 2.663 5.453 12.480 1.00 0.58 O ATOM 822 CB ARG A 53 5.688 4.468 11.729 1.00 0.63 C ATOM 823 CG ARG A 53 6.791 4.054 12.713 1.00 1.12 C ATOM 824 CD ARG A 53 8.112 4.813 12.511 1.00 1.63 C ATOM 825 NE ARG A 53 8.867 4.362 11.329 1.00 2.02 N ATOM 826 CZ ARG A 53 8.765 4.795 10.061 1.00 3.70 C ATOM 827 NH1 ARG A 53 7.868 5.713 9.689 1.00 5.04 N ATOM 828 NH2 ARG A 53 9.582 4.286 9.141 1.00 4.64 N ATOM 0 H ARG A 53 5.091 2.185 10.995 1.00 0.46 H new ATOM 0 HA ARG A 53 4.320 3.700 13.184 1.00 0.52 H new ATOM 0 HB2 ARG A 53 5.973 4.186 10.715 1.00 0.63 H new ATOM 0 HB3 ARG A 53 5.574 5.552 11.738 1.00 0.63 H new ATOM 0 HG2 ARG A 53 6.439 4.219 13.731 1.00 1.12 H new ATOM 0 HG3 ARG A 53 6.976 2.985 12.609 1.00 1.12 H new ATOM 0 HD2 ARG A 53 7.900 5.878 12.414 1.00 1.63 H new ATOM 0 HD3 ARG A 53 8.733 4.691 13.399 1.00 1.63 H new ATOM 0 HE ARG A 53 9.555 3.627 11.494 1.00 2.02 H new ATOM 0 HH11 ARG A 53 7.230 6.111 10.378 1.00 5.04 H new ATOM 0 HH12 ARG A 53 7.822 6.016 8.716 1.00 5.04 H new ATOM 0 HH21 ARG A 53 10.270 3.580 9.404 1.00 4.64 H new ATOM 0 HH22 ARG A 53 9.520 4.602 8.173 1.00 4.64 H new ATOM 842 N THR A 54 2.719 4.535 10.426 1.00 0.36 N ATOM 843 CA THR A 54 1.601 5.315 9.919 1.00 0.37 C ATOM 844 C THR A 54 0.248 4.839 10.465 1.00 0.39 C ATOM 845 O THR A 54 -0.584 5.666 10.834 1.00 0.50 O ATOM 846 CB THR A 54 1.630 5.313 8.384 1.00 0.41 C ATOM 847 OG1 THR A 54 2.870 5.832 7.949 1.00 0.45 O ATOM 848 CG2 THR A 54 0.493 6.175 7.820 1.00 0.47 C ATOM 0 H THR A 54 3.123 3.891 9.746 1.00 0.36 H new ATOM 0 HA THR A 54 1.715 6.339 10.276 1.00 0.37 H new ATOM 0 HB THR A 54 1.501 4.291 8.028 1.00 0.41 H new ATOM 0 HG1 THR A 54 3.564 5.147 8.046 1.00 0.45 H new ATOM 0 HG21 THR A 54 0.531 6.160 6.731 1.00 0.47 H new ATOM 0 HG22 THR A 54 -0.465 5.778 8.155 1.00 0.47 H new ATOM 0 HG23 THR A 54 0.604 7.200 8.173 1.00 0.47 H new ATOM 856 N CYS A 55 -0.022 3.528 10.436 1.00 0.40 N ATOM 857 CA CYS A 55 -1.381 2.998 10.570 1.00 0.48 C ATOM 858 C CYS A 55 -1.471 1.730 11.421 1.00 1.07 C ATOM 859 O CYS A 55 -2.497 1.050 11.414 1.00 2.14 O ATOM 860 CB CYS A 55 -1.959 2.754 9.169 1.00 1.01 C ATOM 861 SG CYS A 55 -3.730 3.074 9.116 1.00 1.58 S ATOM 0 H CYS A 55 0.693 2.810 10.320 1.00 0.40 H new ATOM 0 HA CYS A 55 -1.968 3.745 11.104 1.00 0.48 H new ATOM 0 HB2 CYS A 55 -1.451 3.396 8.449 1.00 1.01 H new ATOM 0 HB3 CYS A 55 -1.766 1.724 8.870 1.00 1.01 H new