USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 485 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 53 ASN : amide:sc= -0.773 K(o=0.38,f=-2.8!) USER MOD Set 1.2: A 54 ASN : amide:sc= -0.91 K(o=0.38,f=1.7) USER MOD Set 1.3: A 58 SER OG : rot 129:sc= 1.24 USER MOD Set 1.4: A 60 TYR OH : rot 180:sc= 0.821 USER MOD Set 2.1: A 28 TYR OH : rot 31:sc= 1.58 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 0.816 K(o=2.4,f=-4.7!) USER MOD Set 3.1: A 4 ASN : amide:sc= 0.686 K(o=1.5,f=-1.2) USER MOD Set 3.2: A 47 THR OG1 : rot -89:sc= 0.777 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc=-0.00991 K(o=-0.0099,f=-0.99) USER MOD Single : A 26 ASN : amide:sc= -0.0161 X(o=-0.016,f=-0.019) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.00594 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -0.785 5.399 8.995 1.00 0.00 N ATOM 48 CA ASN A 4 -1.284 4.031 9.066 1.00 0.00 C ATOM 49 C ASN A 4 -2.420 3.813 8.071 1.00 0.00 C ATOM 50 O ASN A 4 -3.134 4.749 7.714 1.00 0.00 O ATOM 51 CB ASN A 4 -1.738 3.677 10.470 1.00 0.00 C ATOM 52 CG ASN A 4 -0.614 3.576 11.464 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.530 3.271 11.107 1.00 0.00 O ATOM 54 ND2 ASN A 4 -0.949 3.752 12.716 1.00 0.00 N ATOM 0 HA ASN A 4 -0.459 3.370 8.802 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.447 4.430 10.813 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.271 2.727 10.441 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.251 3.638 13.451 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.908 4.003 12.957 1.00 0.00 H new ATOM 61 N GLY A 5 -2.581 2.571 7.626 1.00 0.00 N ATOM 62 CA GLY A 5 -3.583 2.265 6.623 1.00 0.00 C ATOM 63 C GLY A 5 -3.920 0.788 6.567 1.00 0.00 C ATOM 64 O GLY A 5 -3.453 0.006 7.396 1.00 0.00 O ATOM 0 H GLY A 5 -2.034 1.770 7.943 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.489 2.833 6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.225 2.589 5.646 1.00 0.00 H new ATOM 68 N THR A 6 -4.734 0.403 5.591 1.00 0.00 N ATOM 69 CA THR A 6 -5.090 -0.996 5.399 1.00 0.00 C ATOM 70 C THR A 6 -4.949 -1.405 3.937 1.00 0.00 C ATOM 71 O THR A 6 -5.248 -0.625 3.034 1.00 0.00 O ATOM 72 CB THR A 6 -6.530 -1.282 5.865 1.00 0.00 C ATOM 73 OG1 THR A 6 -7.447 -0.471 5.118 1.00 0.00 O ATOM 74 CG2 THR A 6 -6.682 -0.977 7.347 1.00 0.00 C ATOM 0 H THR A 6 -5.160 1.042 4.920 1.00 0.00 H new ATOM 0 HA THR A 6 -4.399 -1.582 6.005 1.00 0.00 H new ATOM 0 HB THR A 6 -6.747 -2.337 5.697 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.363 -0.655 5.414 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.706 -1.185 7.658 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.995 -1.601 7.919 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.454 0.074 7.527 1.00 0.00 H new ATOM 82 N ILE A 7 -4.492 -2.633 3.714 1.00 0.00 N ATOM 83 CA ILE A 7 -4.567 -3.245 2.393 1.00 0.00 C ATOM 84 C ILE A 7 -5.851 -4.053 2.233 1.00 0.00 C ATOM 85 O ILE A 7 -6.102 -4.995 2.983 1.00 0.00 O ATOM 86 CB ILE A 7 -3.357 -4.161 2.127 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.069 -3.336 2.050 1.00 0.00 C ATOM 88 CG2 ILE A 7 -3.562 -4.953 0.844 1.00 0.00 C ATOM 89 CD1 ILE A 7 -0.809 -4.169 2.064 1.00 0.00 C ATOM 0 H ILE A 7 -4.067 -3.223 4.430 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.561 -2.432 1.667 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.266 -4.865 2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.087 -2.736 1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.043 -2.641 2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.698 -5.595 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.458 -5.567 0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.677 -4.265 0.006 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.061 -3.514 2.007 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.766 -4.749 2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.811 -4.846 1.209 1.00 0.00 H new ATOM 101 N THR A 8 -6.660 -3.677 1.247 1.00 0.00 N ATOM 102 CA THR A 8 -7.982 -4.267 1.076 1.00 0.00 C ATOM 103 C THR A 8 -7.951 -5.390 0.045 1.00 0.00 C ATOM 104 O THR A 8 -8.812 -6.273 0.046 1.00 0.00 O ATOM 105 CB THR A 8 -9.019 -3.215 0.645 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.644 -2.660 -0.622 1.00 0.00 O ATOM 107 CG2 THR A 8 -9.108 -2.100 1.675 1.00 0.00 C ATOM 0 H THR A 8 -6.423 -2.966 0.555 1.00 0.00 H new ATOM 0 HA THR A 8 -8.274 -4.673 2.044 1.00 0.00 H new ATOM 0 HB THR A 8 -9.992 -3.700 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.307 -1.992 -0.895 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.846 -1.365 1.353 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.406 -2.516 2.637 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.136 -1.618 1.774 1.00 0.00 H new ATOM 115 N THR A 9 -6.956 -5.353 -0.835 1.00 0.00 N ATOM 116 CA THR A 9 -6.750 -6.425 -1.802 1.00 0.00 C ATOM 117 C THR A 9 -5.268 -6.742 -1.964 1.00 0.00 C ATOM 118 O THR A 9 -4.451 -5.845 -2.171 1.00 0.00 O ATOM 119 CB THR A 9 -7.341 -6.066 -3.177 1.00 0.00 C ATOM 120 OG1 THR A 9 -8.753 -5.850 -3.053 1.00 0.00 O ATOM 121 CG2 THR A 9 -7.090 -7.187 -4.175 1.00 0.00 C ATOM 0 H THR A 9 -6.280 -4.592 -0.898 1.00 0.00 H new ATOM 0 HA THR A 9 -7.266 -7.303 -1.413 1.00 0.00 H new ATOM 0 HB THR A 9 -6.858 -5.157 -3.536 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.127 -5.620 -3.929 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.515 -6.916 -5.141 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.017 -7.345 -4.282 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.558 -8.104 -3.817 1.00 0.00 H new ATOM 129 N TRP A 10 -4.929 -8.022 -1.867 1.00 0.00 N ATOM 130 CA TRP A 10 -3.546 -8.459 -2.027 1.00 0.00 C ATOM 131 C TRP A 10 -3.452 -9.623 -3.007 1.00 0.00 C ATOM 132 O TRP A 10 -3.886 -10.736 -2.709 1.00 0.00 O ATOM 133 CB TRP A 10 -2.953 -8.860 -0.675 1.00 0.00 C ATOM 134 CG TRP A 10 -1.498 -9.219 -0.743 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.641 -8.953 -1.767 1.00 0.00 C ATOM 136 CD2 TRP A 10 -0.734 -9.907 0.255 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.611 -9.433 -1.472 1.00 0.00 N ATOM 138 CE2 TRP A 10 0.579 -10.023 -0.233 1.00 0.00 C ATOM 139 CE3 TRP A 10 -1.035 -10.436 1.516 1.00 0.00 C ATOM 140 CZ2 TRP A 10 1.589 -10.644 0.488 1.00 0.00 C ATOM 141 CZ3 TRP A 10 -0.023 -11.057 2.238 1.00 0.00 C ATOM 142 CH2 TRP A 10 1.251 -11.158 1.739 1.00 0.00 C ATOM 0 H TRP A 10 -5.591 -8.775 -1.679 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.973 -7.624 -2.430 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.084 -8.038 0.028 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.511 -9.709 -0.280 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.907 -8.439 -2.679 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.431 -9.363 -2.075 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.034 -10.363 1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.593 -10.726 0.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.244 -11.469 3.212 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.011 -11.648 2.330 1.00 0.00 H new ATOM 153 N PHE A 11 -2.883 -9.359 -4.180 1.00 0.00 N ATOM 154 CA PHE A 11 -2.676 -10.399 -5.180 1.00 0.00 C ATOM 155 C PHE A 11 -1.189 -10.691 -5.360 1.00 0.00 C ATOM 156 O PHE A 11 -0.536 -10.131 -6.242 1.00 0.00 O ATOM 157 CB PHE A 11 -3.301 -9.991 -6.515 1.00 0.00 C ATOM 158 CG PHE A 11 -4.803 -9.977 -6.503 1.00 0.00 C ATOM 159 CD1 PHE A 11 -5.509 -10.706 -5.557 1.00 0.00 C ATOM 160 CD2 PHE A 11 -5.512 -9.237 -7.435 1.00 0.00 C ATOM 161 CE1 PHE A 11 -6.891 -10.693 -5.544 1.00 0.00 C ATOM 162 CE2 PHE A 11 -6.894 -9.222 -7.424 1.00 0.00 C ATOM 163 CZ PHE A 11 -7.583 -9.952 -6.477 1.00 0.00 C ATOM 0 H PHE A 11 -2.558 -8.434 -4.460 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.164 -11.308 -4.829 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.940 -8.999 -6.786 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.960 -10.677 -7.290 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.973 -11.290 -4.823 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.978 -8.665 -8.179 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.429 -11.264 -4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.434 -8.640 -8.156 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.663 -9.942 -6.467 1.00 0.00 H new ATOM 173 N LYS A 12 -0.659 -11.572 -4.518 1.00 0.00 N ATOM 174 CA LYS A 12 0.766 -11.886 -4.536 1.00 0.00 C ATOM 175 C LYS A 12 1.178 -12.470 -5.883 1.00 0.00 C ATOM 176 O LYS A 12 2.248 -12.158 -6.404 1.00 0.00 O ATOM 177 CB LYS A 12 1.114 -12.860 -3.409 1.00 0.00 C ATOM 178 CG LYS A 12 2.594 -13.208 -3.313 1.00 0.00 C ATOM 179 CD LYS A 12 2.873 -14.114 -2.124 1.00 0.00 C ATOM 180 CE LYS A 12 4.347 -14.490 -2.047 1.00 0.00 C ATOM 181 NZ LYS A 12 4.631 -15.392 -0.900 1.00 0.00 N ATOM 0 H LYS A 12 -1.194 -12.081 -3.815 1.00 0.00 H new ATOM 0 HA LYS A 12 1.318 -10.959 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.792 -12.429 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.546 -13.779 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.914 -13.701 -4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.180 -12.293 -3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.575 -13.611 -1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.269 -15.018 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.646 -14.978 -2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.948 -13.585 -1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.645 -15.624 -0.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.370 -14.917 -0.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.077 -16.267 -1.001 1.00 0.00 H new ATOM 195 N ASP A 13 0.321 -13.316 -6.442 1.00 0.00 N ATOM 196 CA ASP A 13 0.610 -13.969 -7.713 1.00 0.00 C ATOM 197 C ASP A 13 0.669 -12.950 -8.848 1.00 0.00 C ATOM 198 O ASP A 13 1.328 -13.172 -9.863 1.00 0.00 O ATOM 199 CB ASP A 13 -0.439 -15.041 -8.020 1.00 0.00 C ATOM 200 CG ASP A 13 -0.327 -16.295 -7.162 1.00 0.00 C ATOM 201 OD1 ASP A 13 0.675 -16.453 -6.505 1.00 0.00 O ATOM 202 OD2 ASP A 13 -1.300 -17.000 -7.049 1.00 0.00 O ATOM 0 H ASP A 13 -0.580 -13.566 -6.035 1.00 0.00 H new ATOM 0 HA ASP A 13 1.585 -14.448 -7.630 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.431 -14.610 -7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.355 -15.325 -9.069 1.00 0.00 H new ATOM 207 N LYS A 14 -0.026 -11.833 -8.667 1.00 0.00 N ATOM 208 CA LYS A 14 -0.048 -10.774 -9.671 1.00 0.00 C ATOM 209 C LYS A 14 0.914 -9.650 -9.298 1.00 0.00 C ATOM 210 O LYS A 14 1.267 -8.820 -10.134 1.00 0.00 O ATOM 211 CB LYS A 14 -1.464 -10.223 -9.839 1.00 0.00 C ATOM 212 CG LYS A 14 -2.501 -11.264 -10.241 1.00 0.00 C ATOM 213 CD LYS A 14 -2.189 -11.856 -11.608 1.00 0.00 C ATOM 214 CE LYS A 14 -3.261 -12.846 -12.040 1.00 0.00 C ATOM 215 NZ LYS A 14 -2.938 -13.480 -13.346 1.00 0.00 N ATOM 0 H LYS A 14 -0.582 -11.636 -7.835 1.00 0.00 H new ATOM 0 HA LYS A 14 0.276 -11.202 -10.620 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.775 -9.762 -8.902 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.447 -9.435 -10.592 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.529 -12.059 -9.496 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.491 -10.807 -10.257 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.112 -11.056 -12.344 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.221 -12.356 -11.578 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.369 -13.618 -11.279 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.220 -12.333 -12.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.693 -14.147 -13.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.860 -12.746 -14.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.035 -13.991 -13.270 1.00 0.00 H new ATOM 229 N GLY A 15 1.335 -9.632 -8.036 1.00 0.00 N ATOM 230 CA GLY A 15 2.170 -8.550 -7.549 1.00 0.00 C ATOM 231 C GLY A 15 1.392 -7.265 -7.345 1.00 0.00 C ATOM 232 O GLY A 15 1.963 -6.174 -7.366 1.00 0.00 O ATOM 0 H GLY A 15 1.113 -10.347 -7.343 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.630 -8.846 -6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.979 -8.373 -8.257 1.00 0.00 H new ATOM 236 N PHE A 16 0.085 -7.391 -7.145 1.00 0.00 N ATOM 237 CA PHE A 16 -0.789 -6.229 -7.033 1.00 0.00 C ATOM 238 C PHE A 16 -1.265 -6.042 -5.597 1.00 0.00 C ATOM 239 O PHE A 16 -1.535 -7.011 -4.888 1.00 0.00 O ATOM 240 CB PHE A 16 -1.987 -6.367 -7.973 1.00 0.00 C ATOM 241 CG PHE A 16 -1.616 -6.398 -9.429 1.00 0.00 C ATOM 242 CD1 PHE A 16 -0.368 -5.966 -9.850 1.00 0.00 C ATOM 243 CD2 PHE A 16 -2.515 -6.858 -10.380 1.00 0.00 C ATOM 244 CE1 PHE A 16 -0.024 -5.993 -11.188 1.00 0.00 C ATOM 245 CE2 PHE A 16 -2.174 -6.887 -11.718 1.00 0.00 C ATOM 246 CZ PHE A 16 -0.927 -6.454 -12.123 1.00 0.00 C ATOM 0 H PHE A 16 -0.393 -8.288 -7.057 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.217 -5.348 -7.322 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -2.527 -7.281 -7.726 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.671 -5.536 -7.800 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.344 -5.604 -9.123 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.493 -7.197 -10.071 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.952 -5.653 -11.502 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.883 -7.249 -12.448 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.659 -6.476 -13.169 1.00 0.00 H new ATOM 256 N GLY A 17 -1.364 -4.786 -5.171 1.00 0.00 N ATOM 257 CA GLY A 17 -2.010 -4.480 -3.907 1.00 0.00 C ATOM 258 C GLY A 17 -2.830 -3.206 -3.968 1.00 0.00 C ATOM 259 O GLY A 17 -2.593 -2.346 -4.817 1.00 0.00 O ATOM 0 H GLY A 17 -1.009 -3.975 -5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.656 -5.311 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.252 -4.384 -3.129 1.00 0.00 H new ATOM 263 N PHE A 18 -3.799 -3.086 -3.067 1.00 0.00 N ATOM 264 CA PHE A 18 -4.606 -1.876 -2.970 1.00 0.00 C ATOM 265 C PHE A 18 -4.759 -1.439 -1.517 1.00 0.00 C ATOM 266 O PHE A 18 -4.941 -2.268 -0.624 1.00 0.00 O ATOM 267 CB PHE A 18 -5.981 -2.096 -3.603 1.00 0.00 C ATOM 268 CG PHE A 18 -5.934 -2.324 -5.088 1.00 0.00 C ATOM 269 CD1 PHE A 18 -5.759 -3.600 -5.603 1.00 0.00 C ATOM 270 CD2 PHE A 18 -6.065 -1.265 -5.972 1.00 0.00 C ATOM 271 CE1 PHE A 18 -5.716 -3.811 -6.968 1.00 0.00 C ATOM 272 CE2 PHE A 18 -6.024 -1.473 -7.337 1.00 0.00 C ATOM 273 CZ PHE A 18 -5.848 -2.748 -7.835 1.00 0.00 C ATOM 0 H PHE A 18 -4.044 -3.812 -2.394 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.092 -1.084 -3.515 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.457 -2.954 -3.128 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.609 -1.229 -3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.655 -4.438 -4.930 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.201 -0.264 -5.589 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.579 -4.810 -7.356 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.130 -0.638 -8.014 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.814 -2.912 -8.902 1.00 0.00 H new ATOM 283 N ILE A 19 -4.686 -0.132 -1.286 1.00 0.00 N ATOM 284 CA ILE A 19 -4.653 0.405 0.068 1.00 0.00 C ATOM 285 C ILE A 19 -5.743 1.450 0.273 1.00 0.00 C ATOM 286 O ILE A 19 -5.999 2.278 -0.602 1.00 0.00 O ATOM 287 CB ILE A 19 -3.284 1.030 0.393 1.00 0.00 C ATOM 288 CG1 ILE A 19 -2.194 -0.044 0.402 1.00 0.00 C ATOM 289 CG2 ILE A 19 -3.334 1.753 1.731 1.00 0.00 C ATOM 290 CD1 ILE A 19 -0.793 0.508 0.537 1.00 0.00 C ATOM 0 H ILE A 19 -4.649 0.575 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.828 -0.432 0.744 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.043 1.757 -0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.383 -0.733 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.259 -0.622 -0.520 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.358 2.189 1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.084 2.543 1.690 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.596 1.045 2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.077 -0.313 0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.582 1.175 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.709 1.061 1.472 1.00 0.00 H new ATOM 302 N LYS A 20 -6.383 1.409 1.436 1.00 0.00 N ATOM 303 CA LYS A 20 -7.363 2.425 1.808 1.00 0.00 C ATOM 304 C LYS A 20 -6.773 3.401 2.821 1.00 0.00 C ATOM 305 O LYS A 20 -6.226 2.993 3.846 1.00 0.00 O ATOM 306 CB LYS A 20 -8.624 1.772 2.376 1.00 0.00 C ATOM 307 CG LYS A 20 -9.738 2.752 2.720 1.00 0.00 C ATOM 308 CD LYS A 20 -10.946 2.034 3.302 1.00 0.00 C ATOM 309 CE LYS A 20 -12.053 3.014 3.664 1.00 0.00 C ATOM 310 NZ LYS A 20 -13.253 2.322 4.208 1.00 0.00 N ATOM 0 H LYS A 20 -6.241 0.683 2.138 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.632 2.981 0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.002 1.050 1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.357 1.214 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.370 3.488 3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.034 3.299 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.322 1.308 2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.647 1.476 4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.680 3.726 4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.334 3.586 2.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.983 3.025 4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.625 1.661 3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.991 1.796 5.066 1.00 0.00 H new ATOM 324 N ASP A 21 -6.892 4.692 2.528 1.00 0.00 N ATOM 325 CA ASP A 21 -6.223 5.719 3.319 1.00 0.00 C ATOM 326 C ASP A 21 -7.043 6.070 4.557 1.00 0.00 C ATOM 327 O ASP A 21 -8.254 5.850 4.594 1.00 0.00 O ATOM 328 CB ASP A 21 -5.977 6.973 2.475 1.00 0.00 C ATOM 329 CG ASP A 21 -4.901 6.813 1.411 1.00 0.00 C ATOM 330 OD1 ASP A 21 -4.185 5.841 1.458 1.00 0.00 O ATOM 331 OD2 ASP A 21 -4.904 7.573 0.472 1.00 0.00 O ATOM 0 H ASP A 21 -7.445 5.052 1.750 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.261 5.322 3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.911 7.259 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.697 7.793 3.137 1.00 0.00 H new ATOM 336 N GLU A 22 -6.375 6.617 5.567 1.00 0.00 N ATOM 337 CA GLU A 22 -7.057 7.371 6.615 1.00 0.00 C ATOM 338 C GLU A 22 -7.929 8.469 6.013 1.00 0.00 C ATOM 339 O GLU A 22 -8.835 8.984 6.668 1.00 0.00 O ATOM 340 CB GLU A 22 -6.043 7.975 7.588 1.00 0.00 C ATOM 341 CG GLU A 22 -5.261 6.950 8.398 1.00 0.00 C ATOM 342 CD GLU A 22 -4.203 7.609 9.238 1.00 0.00 C ATOM 343 OE1 GLU A 22 -4.117 8.813 9.214 1.00 0.00 O ATOM 344 OE2 GLU A 22 -3.555 6.920 9.990 1.00 0.00 O ATOM 0 H GLU A 22 -5.364 6.553 5.683 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.700 6.682 7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.340 8.589 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.568 8.639 8.275 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.944 6.393 9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.797 6.229 7.725 1.00 0.00 H new ATOM 351 N ASN A 23 -7.649 8.823 4.764 1.00 0.00 N ATOM 352 CA ASN A 23 -8.446 9.817 4.053 1.00 0.00 C ATOM 353 C ASN A 23 -9.600 9.155 3.307 1.00 0.00 C ATOM 354 O ASN A 23 -10.503 9.832 2.816 1.00 0.00 O ATOM 355 CB ASN A 23 -7.595 10.631 3.096 1.00 0.00 C ATOM 356 CG ASN A 23 -6.622 11.548 3.782 1.00 0.00 C ATOM 357 OD1 ASN A 23 -6.849 11.995 4.913 1.00 0.00 O ATOM 358 ND2 ASN A 23 -5.579 11.896 3.073 1.00 0.00 N ATOM 0 H ASN A 23 -6.876 8.437 4.222 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.858 10.498 4.797 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.044 9.951 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.249 11.223 2.456 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.907 12.565 3.449 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.437 11.498 2.145 1.00 0.00 H new ATOM 365 N GLY A 24 -9.562 7.830 3.223 1.00 0.00 N ATOM 366 CA GLY A 24 -10.699 7.086 2.712 1.00 0.00 C ATOM 367 C GLY A 24 -10.584 6.801 1.227 1.00 0.00 C ATOM 368 O GLY A 24 -11.482 6.205 0.632 1.00 0.00 O ATOM 0 H GLY A 24 -8.764 7.257 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.787 6.144 3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.613 7.649 2.901 1.00 0.00 H new ATOM 372 N ASP A 25 -9.481 7.231 0.628 1.00 0.00 N ATOM 373 CA ASP A 25 -9.234 6.985 -0.788 1.00 0.00 C ATOM 374 C ASP A 25 -8.506 5.661 -0.991 1.00 0.00 C ATOM 375 O ASP A 25 -7.656 5.279 -0.189 1.00 0.00 O ATOM 376 CB ASP A 25 -8.424 8.132 -1.401 1.00 0.00 C ATOM 377 CG ASP A 25 -9.196 9.435 -1.554 1.00 0.00 C ATOM 378 OD1 ASP A 25 -10.398 9.409 -1.426 1.00 0.00 O ATOM 379 OD2 ASP A 25 -8.571 10.465 -1.641 1.00 0.00 O ATOM 0 H ASP A 25 -8.742 7.752 1.100 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.199 6.929 -1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.547 8.314 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.061 7.821 -2.381 1.00 0.00 H new ATOM 384 N ASN A 26 -8.849 4.962 -2.069 1.00 0.00 N ATOM 385 CA ASN A 26 -8.179 3.714 -2.416 1.00 0.00 C ATOM 386 C ASN A 26 -7.095 3.951 -3.463 1.00 0.00 C ATOM 387 O ASN A 26 -7.327 4.612 -4.475 1.00 0.00 O ATOM 388 CB ASN A 26 -9.165 2.670 -2.906 1.00 0.00 C ATOM 389 CG ASN A 26 -10.149 2.229 -1.858 1.00 0.00 C ATOM 390 OD1 ASN A 26 -9.776 1.651 -0.831 1.00 0.00 O ATOM 391 ND2 ASN A 26 -11.410 2.423 -2.150 1.00 0.00 N ATOM 0 H ASN A 26 -9.587 5.239 -2.717 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.710 3.334 -1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.712 3.072 -3.759 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.613 1.800 -3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.137 2.091 -1.516 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.666 2.906 -3.011 1.00 0.00 H new ATOM 398 N ARG A 27 -5.909 3.405 -3.213 1.00 0.00 N ATOM 399 CA ARG A 27 -4.768 3.620 -4.094 1.00 0.00 C ATOM 400 C ARG A 27 -4.075 2.300 -4.417 1.00 0.00 C ATOM 401 O ARG A 27 -4.049 1.383 -3.596 1.00 0.00 O ATOM 402 CB ARG A 27 -3.791 4.643 -3.531 1.00 0.00 C ATOM 403 CG ARG A 27 -3.142 4.249 -2.214 1.00 0.00 C ATOM 404 CD ARG A 27 -2.260 5.292 -1.631 1.00 0.00 C ATOM 405 NE ARG A 27 -2.924 6.555 -1.351 1.00 0.00 N ATOM 406 CZ ARG A 27 -2.736 7.690 -2.052 1.00 0.00 C ATOM 407 NH1 ARG A 27 -1.882 7.736 -3.050 1.00 0.00 N ATOM 408 NH2 ARG A 27 -3.419 8.764 -1.695 1.00 0.00 N ATOM 0 H ARG A 27 -5.714 2.811 -2.407 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.151 4.037 -5.026 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.007 4.819 -4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.316 5.588 -3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.925 4.008 -1.495 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.559 3.341 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.829 4.910 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.433 5.475 -2.317 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.578 6.584 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.349 6.904 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.752 8.604 -3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.067 8.718 -0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.298 9.638 -2.206 1.00 0.00 H new ATOM 422 N TYR A 28 -3.513 2.211 -5.617 1.00 0.00 N ATOM 423 CA TYR A 28 -2.875 0.982 -6.073 1.00 0.00 C ATOM 424 C TYR A 28 -1.373 1.018 -5.809 1.00 0.00 C ATOM 425 O TYR A 28 -0.744 2.075 -5.876 1.00 0.00 O ATOM 426 CB TYR A 28 -3.142 0.759 -7.563 1.00 0.00 C ATOM 427 CG TYR A 28 -2.229 -0.261 -8.205 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.438 -1.620 -8.021 1.00 0.00 C ATOM 429 CD2 TYR A 28 -1.160 0.138 -8.994 1.00 0.00 C ATOM 430 CE1 TYR A 28 -1.606 -2.556 -8.605 1.00 0.00 C ATOM 431 CE2 TYR A 28 -0.322 -0.789 -9.583 1.00 0.00 C ATOM 432 CZ TYR A 28 -0.549 -2.136 -9.385 1.00 0.00 C ATOM 433 OH TYR A 28 0.283 -3.064 -9.970 1.00 0.00 O ATOM 0 H TYR A 28 -3.486 2.975 -6.292 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.304 0.152 -5.511 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.176 0.439 -7.692 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.035 1.709 -8.087 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.265 -1.952 -7.411 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.980 1.191 -9.150 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.782 -3.610 -8.452 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.506 -0.462 -10.195 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.223 -3.880 -10.165 1.00 0.00 H new ATOM 443 N PHE A 29 -0.803 -0.145 -5.512 1.00 0.00 N ATOM 444 CA PHE A 29 0.648 -0.290 -5.442 1.00 0.00 C ATOM 445 C PHE A 29 1.091 -1.616 -6.051 1.00 0.00 C ATOM 446 O PHE A 29 0.303 -2.557 -6.161 1.00 0.00 O ATOM 447 CB PHE A 29 1.127 -0.187 -3.992 1.00 0.00 C ATOM 448 CG PHE A 29 0.789 -1.389 -3.156 1.00 0.00 C ATOM 449 CD1 PHE A 29 1.639 -2.483 -3.113 1.00 0.00 C ATOM 450 CD2 PHE A 29 -0.380 -1.426 -2.410 1.00 0.00 C ATOM 451 CE1 PHE A 29 1.329 -3.589 -2.344 1.00 0.00 C ATOM 452 CE2 PHE A 29 -0.692 -2.529 -1.640 1.00 0.00 C ATOM 453 CZ PHE A 29 0.164 -3.612 -1.608 1.00 0.00 C ATOM 0 H PHE A 29 -1.322 -1.001 -5.316 1.00 0.00 H new ATOM 0 HA PHE A 29 1.097 0.519 -6.018 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.207 -0.043 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.685 0.698 -3.535 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.554 -2.471 -3.687 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.054 -0.582 -2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.000 -4.435 -2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.605 -2.545 -1.063 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.079 -4.476 -1.007 1.00 0.00 H new ATOM 463 N HIS A 30 2.359 -1.685 -6.446 1.00 0.00 N ATOM 464 CA HIS A 30 2.959 -2.944 -6.873 1.00 0.00 C ATOM 465 C HIS A 30 3.980 -3.433 -5.852 1.00 0.00 C ATOM 466 O HIS A 30 4.673 -2.634 -5.220 1.00 0.00 O ATOM 467 CB HIS A 30 3.620 -2.792 -8.247 1.00 0.00 C ATOM 468 CG HIS A 30 3.804 -4.089 -8.972 1.00 0.00 C ATOM 469 ND1 HIS A 30 4.797 -4.989 -8.647 1.00 0.00 N ATOM 470 CD2 HIS A 30 3.124 -4.635 -10.008 1.00 0.00 C ATOM 471 CE1 HIS A 30 4.718 -6.035 -9.450 1.00 0.00 C ATOM 472 NE2 HIS A 30 3.713 -5.845 -10.284 1.00 0.00 N ATOM 0 H HIS A 30 2.990 -0.884 -6.479 1.00 0.00 H new ATOM 0 HA HIS A 30 2.163 -3.685 -6.949 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.014 -2.126 -8.861 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.592 -2.314 -8.122 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.278 -4.201 -10.521 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.366 -6.899 -9.428 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.421 -6.492 -11.016 1.00 0.00 H new ATOM 479 N VAL A 31 4.067 -4.750 -5.693 1.00 0.00 N ATOM 480 CA VAL A 31 5.016 -5.345 -4.759 1.00 0.00 C ATOM 481 C VAL A 31 6.449 -4.959 -5.109 1.00 0.00 C ATOM 482 O VAL A 31 7.334 -4.978 -4.253 1.00 0.00 O ATOM 483 CB VAL A 31 4.900 -6.881 -4.738 1.00 0.00 C ATOM 484 CG1 VAL A 31 3.520 -7.304 -4.258 1.00 0.00 C ATOM 485 CG2 VAL A 31 5.181 -7.457 -6.118 1.00 0.00 C ATOM 0 H VAL A 31 3.493 -5.425 -6.198 1.00 0.00 H new ATOM 0 HA VAL A 31 4.769 -4.957 -3.771 1.00 0.00 H new ATOM 0 HB VAL A 31 5.643 -7.272 -4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.455 -8.392 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.352 -6.923 -3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.762 -6.901 -4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.094 -8.543 -6.084 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.461 -7.058 -6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.189 -7.183 -6.428 1.00 0.00 H new ATOM 495 N ILE A 32 6.670 -4.606 -6.372 1.00 0.00 N ATOM 496 CA ILE A 32 7.965 -4.100 -6.807 1.00 0.00 C ATOM 497 C ILE A 32 8.238 -2.716 -6.227 1.00 0.00 C ATOM 498 O ILE A 32 9.390 -2.323 -6.046 1.00 0.00 O ATOM 499 CB ILE A 32 8.058 -4.032 -8.343 1.00 0.00 C ATOM 500 CG1 ILE A 32 8.125 -5.442 -8.936 1.00 0.00 C ATOM 501 CG2 ILE A 32 9.269 -3.215 -8.766 1.00 0.00 C ATOM 502 CD1 ILE A 32 7.988 -5.479 -10.441 1.00 0.00 C ATOM 0 H ILE A 32 5.969 -4.661 -7.111 1.00 0.00 H new ATOM 0 HA ILE A 32 8.716 -4.799 -6.439 1.00 0.00 H new ATOM 0 HB ILE A 32 7.163 -3.541 -8.724 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.074 -5.899 -8.656 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.336 -6.050 -8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.320 -3.177 -9.854 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.181 -2.203 -8.371 1.00 0.00 H new ATOM 0 HG23 ILE A 32 10.175 -3.679 -8.376 1.00 0.00 H new ATOM 0 HD11 ILE A 32 8.045 -6.511 -10.786 1.00 0.00 H new ATOM 0 HD12 ILE A 32 7.027 -5.053 -10.729 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.793 -4.900 -10.894 1.00 0.00 H new ATOM 514 N LYS A 33 7.169 -1.981 -5.936 1.00 0.00 N ATOM 515 CA LYS A 33 7.292 -0.628 -5.408 1.00 0.00 C ATOM 516 C LYS A 33 7.270 -0.635 -3.883 1.00 0.00 C ATOM 517 O LYS A 33 7.234 0.419 -3.248 1.00 0.00 O ATOM 518 CB LYS A 33 6.172 0.262 -5.948 1.00 0.00 C ATOM 519 CG LYS A 33 6.139 0.380 -7.467 1.00 0.00 C ATOM 520 CD LYS A 33 7.410 1.023 -7.999 1.00 0.00 C ATOM 521 CE LYS A 33 7.374 1.150 -9.515 1.00 0.00 C ATOM 522 NZ LYS A 33 8.655 1.678 -10.060 1.00 0.00 N ATOM 0 H LYS A 33 6.208 -2.300 -6.057 1.00 0.00 H new ATOM 0 HA LYS A 33 8.250 -0.224 -5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.215 -0.131 -5.605 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.279 1.259 -5.520 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.017 -0.609 -7.908 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.275 0.972 -7.769 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.535 2.009 -7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.273 0.427 -7.702 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.167 0.175 -9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.557 1.811 -9.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.589 1.749 -11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.841 2.620 -9.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.432 1.035 -9.806 1.00 0.00 H new ATOM 536 N VAL A 34 7.294 -1.830 -3.301 1.00 0.00 N ATOM 537 CA VAL A 34 7.259 -1.975 -1.850 1.00 0.00 C ATOM 538 C VAL A 34 8.652 -2.243 -1.292 1.00 0.00 C ATOM 539 O VAL A 34 9.402 -3.057 -1.833 1.00 0.00 O ATOM 540 CB VAL A 34 6.314 -3.110 -1.417 1.00 0.00 C ATOM 541 CG1 VAL A 34 6.368 -3.303 0.091 1.00 0.00 C ATOM 542 CG2 VAL A 34 4.889 -2.818 -1.865 1.00 0.00 C ATOM 0 H VAL A 34 7.338 -2.712 -3.812 1.00 0.00 H new ATOM 0 HA VAL A 34 6.884 -1.034 -1.448 1.00 0.00 H new ATOM 0 HB VAL A 34 6.644 -4.033 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.694 -4.109 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.385 -3.557 0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.064 -2.381 0.587 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.235 -3.631 -1.550 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.550 -1.885 -1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.860 -2.729 -2.951 1.00 0.00 H new ATOM 552 N ALA A 35 8.992 -1.556 -0.208 1.00 0.00 N ATOM 553 CA ALA A 35 10.325 -1.654 0.373 1.00 0.00 C ATOM 554 C ALA A 35 10.584 -3.052 0.920 1.00 0.00 C ATOM 555 O ALA A 35 11.670 -3.607 0.747 1.00 0.00 O ATOM 556 CB ALA A 35 10.503 -0.613 1.469 1.00 0.00 C ATOM 0 H ALA A 35 8.362 -0.924 0.287 1.00 0.00 H new ATOM 0 HA ALA A 35 11.052 -1.461 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.503 -0.699 1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.371 0.384 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.762 -0.778 2.251 1.00 0.00 H new ATOM 562 N ASN A 36 9.582 -3.618 1.585 1.00 0.00 N ATOM 563 CA ASN A 36 9.679 -4.979 2.100 1.00 0.00 C ATOM 564 C ASN A 36 8.517 -5.834 1.601 1.00 0.00 C ATOM 565 O ASN A 36 7.584 -6.150 2.338 1.00 0.00 O ATOM 566 CB ASN A 36 9.733 -4.995 3.617 1.00 0.00 C ATOM 567 CG ASN A 36 10.913 -4.261 4.189 1.00 0.00 C ATOM 568 OD1 ASN A 36 12.060 -4.713 4.089 1.00 0.00 O ATOM 569 ND2 ASN A 36 10.630 -3.171 4.856 1.00 0.00 N ATOM 0 H ASN A 36 8.694 -3.156 1.780 1.00 0.00 H new ATOM 0 HA ASN A 36 10.610 -5.405 1.725 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.817 -4.553 4.009 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.759 -6.029 3.960 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.373 -2.652 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.666 -2.840 4.908 1.00 0.00 H new ATOM 576 N PRO A 37 8.575 -6.217 0.317 1.00 0.00 N ATOM 577 CA PRO A 37 7.546 -7.056 -0.305 1.00 0.00 C ATOM 578 C PRO A 37 7.573 -8.488 0.215 1.00 0.00 C ATOM 579 O PRO A 37 6.601 -9.232 0.064 1.00 0.00 O ATOM 580 CB PRO A 37 7.909 -7.020 -1.792 1.00 0.00 C ATOM 581 CG PRO A 37 9.369 -6.725 -1.817 1.00 0.00 C ATOM 582 CD PRO A 37 9.631 -5.819 -0.646 1.00 0.00 C ATOM 0 HA PRO A 37 6.541 -6.694 -0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.689 -7.971 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.341 -6.254 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 37 9.953 -7.642 -1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.654 -6.244 -2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 37 10.630 -5.967 -0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.552 -4.767 -0.922 1.00 0.00 H new ATOM 590 N ASP A 38 8.688 -8.871 0.826 1.00 0.00 N ATOM 591 CA ASP A 38 8.768 -10.131 1.553 1.00 0.00 C ATOM 592 C ASP A 38 7.995 -10.052 2.867 1.00 0.00 C ATOM 593 O ASP A 38 7.375 -11.027 3.294 1.00 0.00 O ATOM 594 CB ASP A 38 10.228 -10.506 1.821 1.00 0.00 C ATOM 595 CG ASP A 38 10.992 -10.976 0.591 1.00 0.00 C ATOM 596 OD1 ASP A 38 10.365 -11.249 -0.406 1.00 0.00 O ATOM 597 OD2 ASP A 38 12.198 -10.906 0.603 1.00 0.00 O ATOM 0 H ASP A 38 9.550 -8.326 0.832 1.00 0.00 H new ATOM 0 HA ASP A 38 8.316 -10.906 0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.741 -9.642 2.244 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.256 -11.294 2.574 1.00 0.00 H new ATOM 602 N LEU A 39 8.037 -8.886 3.502 1.00 0.00 N ATOM 603 CA LEU A 39 7.469 -8.721 4.835 1.00 0.00 C ATOM 604 C LEU A 39 6.071 -8.115 4.760 1.00 0.00 C ATOM 605 O LEU A 39 5.407 -7.934 5.780 1.00 0.00 O ATOM 606 CB LEU A 39 8.386 -7.847 5.699 1.00 0.00 C ATOM 607 CG LEU A 39 9.797 -8.405 5.926 1.00 0.00 C ATOM 608 CD1 LEU A 39 10.627 -7.415 6.731 1.00 0.00 C ATOM 609 CD2 LEU A 39 9.704 -9.743 6.646 1.00 0.00 C ATOM 0 H LEU A 39 8.458 -8.041 3.115 1.00 0.00 H new ATOM 0 HA LEU A 39 7.387 -9.705 5.296 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.472 -6.866 5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.911 -7.698 6.669 1.00 0.00 H new ATOM 0 HG LEU A 39 10.287 -8.557 4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.627 -7.820 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.698 -6.473 6.187 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.151 -7.242 7.696 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.706 -10.140 6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.209 -9.605 7.607 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.130 -10.443 6.039 1.00 0.00 H new ATOM 621 N ILE A 40 5.631 -7.805 3.545 1.00 0.00 N ATOM 622 CA ILE A 40 4.314 -7.214 3.339 1.00 0.00 C ATOM 623 C ILE A 40 3.208 -8.168 3.773 1.00 0.00 C ATOM 624 O ILE A 40 3.257 -9.364 3.489 1.00 0.00 O ATOM 625 CB ILE A 40 4.096 -6.824 1.865 1.00 0.00 C ATOM 626 CG1 ILE A 40 2.919 -5.852 1.740 1.00 0.00 C ATOM 627 CG2 ILE A 40 3.860 -8.063 1.016 1.00 0.00 C ATOM 628 CD1 ILE A 40 2.790 -5.225 0.370 1.00 0.00 C ATOM 0 H ILE A 40 6.166 -7.953 2.689 1.00 0.00 H new ATOM 0 HA ILE A 40 4.273 -6.314 3.953 1.00 0.00 H new ATOM 0 HB ILE A 40 4.995 -6.326 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.996 -6.381 1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.032 -5.062 2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.708 -7.769 -0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.726 -8.721 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.976 -8.589 1.377 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.935 -4.549 0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.697 -4.667 0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.645 -6.007 -0.376 1.00 0.00 H new ATOM 640 N LYS A 41 2.207 -7.629 4.461 1.00 0.00 N ATOM 641 CA LYS A 41 1.144 -8.447 5.033 1.00 0.00 C ATOM 642 C LYS A 41 -0.216 -7.788 4.835 1.00 0.00 C ATOM 643 O LYS A 41 -0.303 -6.627 4.436 1.00 0.00 O ATOM 644 CB LYS A 41 1.400 -8.696 6.521 1.00 0.00 C ATOM 645 CG LYS A 41 2.630 -9.544 6.815 1.00 0.00 C ATOM 646 CD LYS A 41 2.774 -9.813 8.305 1.00 0.00 C ATOM 647 CE LYS A 41 3.998 -10.667 8.599 1.00 0.00 C ATOM 648 NZ LYS A 41 4.096 -11.023 10.041 1.00 0.00 N ATOM 0 H LYS A 41 2.110 -6.629 4.636 1.00 0.00 H new ATOM 0 HA LYS A 41 1.139 -9.405 4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.508 -7.735 7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.526 -9.185 6.951 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.559 -10.490 6.278 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.521 -9.035 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.851 -8.867 8.841 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.880 -10.316 8.673 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.956 -11.578 8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.897 -10.129 8.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.944 -11.605 10.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.162 -10.155 10.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.251 -11.559 10.325 1.00 0.00 H new ATOM 662 N LYS A 42 -1.278 -8.534 5.119 1.00 0.00 N ATOM 663 CA LYS A 42 -2.636 -8.018 4.988 1.00 0.00 C ATOM 664 C LYS A 42 -2.881 -6.880 5.974 1.00 0.00 C ATOM 665 O LYS A 42 -1.997 -6.514 6.749 1.00 0.00 O ATOM 666 CB LYS A 42 -3.658 -9.134 5.204 1.00 0.00 C ATOM 667 CG LYS A 42 -3.638 -10.221 4.137 1.00 0.00 C ATOM 668 CD LYS A 42 -4.701 -11.276 4.401 1.00 0.00 C ATOM 669 CE LYS A 42 -4.692 -12.354 3.328 1.00 0.00 C ATOM 670 NZ LYS A 42 -5.739 -13.385 3.565 1.00 0.00 N ATOM 0 H LYS A 42 -1.224 -9.500 5.442 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.753 -7.629 3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.477 -9.593 6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.655 -8.695 5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.802 -9.774 3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.655 -10.691 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.530 -11.731 5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.683 -10.804 4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.849 -11.895 2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.712 -12.831 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.698 -14.101 2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.575 -13.841 4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.676 -12.934 3.564 1.00 0.00 H new ATOM 684 N ASP A 43 -4.088 -6.325 5.941 1.00 0.00 N ATOM 685 CA ASP A 43 -4.425 -5.178 6.776 1.00 0.00 C ATOM 686 C ASP A 43 -4.296 -5.526 8.255 1.00 0.00 C ATOM 687 O ASP A 43 -4.502 -4.678 9.123 1.00 0.00 O ATOM 688 CB ASP A 43 -5.841 -4.687 6.469 1.00 0.00 C ATOM 689 CG ASP A 43 -6.940 -5.688 6.803 1.00 0.00 C ATOM 690 OD1 ASP A 43 -6.630 -6.718 7.355 1.00 0.00 O ATOM 691 OD2 ASP A 43 -8.089 -5.351 6.650 1.00 0.00 O ATOM 0 H ASP A 43 -4.849 -6.651 5.345 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.721 -4.377 6.549 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.022 -3.768 7.026 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.904 -4.436 5.410 1.00 0.00 H new ATOM 696 N ALA A 44 -3.958 -6.781 8.536 1.00 0.00 N ATOM 697 CA ALA A 44 -3.567 -7.183 9.881 1.00 0.00 C ATOM 698 C ALA A 44 -2.412 -6.332 10.396 1.00 0.00 C ATOM 699 O ALA A 44 -2.220 -6.195 11.604 1.00 0.00 O ATOM 700 CB ALA A 44 -3.189 -8.657 9.902 1.00 0.00 C ATOM 0 H ALA A 44 -3.947 -7.536 7.850 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.420 -7.028 10.542 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.899 -8.944 10.913 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.043 -9.256 9.586 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.354 -8.828 9.223 1.00 0.00 H new ATOM 706 N ALA A 45 -1.646 -5.761 9.472 1.00 0.00 N ATOM 707 CA ALA A 45 -0.767 -4.642 9.793 1.00 0.00 C ATOM 708 C ALA A 45 -0.231 -3.985 8.526 1.00 0.00 C ATOM 709 O ALA A 45 0.453 -4.624 7.726 1.00 0.00 O ATOM 710 CB ALA A 45 0.382 -5.110 10.674 1.00 0.00 C ATOM 0 H ALA A 45 -1.616 -6.054 8.496 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.349 -3.899 10.338 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.030 -4.265 10.906 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.015 -5.527 11.599 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.956 -5.874 10.149 1.00 0.00 H new ATOM 716 N VAL A 46 -0.546 -2.707 8.349 1.00 0.00 N ATOM 717 CA VAL A 46 -0.007 -1.933 7.237 1.00 0.00 C ATOM 718 C VAL A 46 0.362 -0.521 7.678 1.00 0.00 C ATOM 719 O VAL A 46 -0.446 0.185 8.281 1.00 0.00 O ATOM 720 CB VAL A 46 -1.005 -1.852 6.067 1.00 0.00 C ATOM 721 CG1 VAL A 46 -0.418 -1.044 4.920 1.00 0.00 C ATOM 722 CG2 VAL A 46 -1.387 -3.246 5.595 1.00 0.00 C ATOM 0 H VAL A 46 -1.172 -2.185 8.962 1.00 0.00 H new ATOM 0 HA VAL A 46 0.890 -2.451 6.899 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.906 -1.348 6.418 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.137 -0.998 4.102 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.194 -0.034 5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.498 -1.520 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.093 -3.169 4.768 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.494 -3.775 5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.849 -3.794 6.416 1.00 0.00 H new ATOM 732 N THR A 47 1.590 -0.114 7.373 1.00 0.00 N ATOM 733 CA THR A 47 1.999 1.276 7.542 1.00 0.00 C ATOM 734 C THR A 47 2.790 1.766 6.334 1.00 0.00 C ATOM 735 O THR A 47 3.586 1.025 5.758 1.00 0.00 O ATOM 736 CB THR A 47 2.850 1.464 8.812 1.00 0.00 C ATOM 737 OG1 THR A 47 2.074 1.113 9.965 1.00 0.00 O ATOM 738 CG2 THR A 47 3.312 2.907 8.935 1.00 0.00 C ATOM 0 H THR A 47 2.319 -0.727 7.008 1.00 0.00 H new ATOM 0 HA THR A 47 1.086 1.864 7.638 1.00 0.00 H new ATOM 0 HB THR A 47 3.726 0.818 8.745 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.587 1.901 10.284 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.912 3.021 9.838 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.912 3.172 8.065 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.444 3.564 8.991 1.00 0.00 H new ATOM 746 N PHE A 48 2.566 3.021 5.957 1.00 0.00 N ATOM 747 CA PHE A 48 3.180 3.579 4.757 1.00 0.00 C ATOM 748 C PHE A 48 3.294 5.097 4.862 1.00 0.00 C ATOM 749 O PHE A 48 2.655 5.722 5.708 1.00 0.00 O ATOM 750 CB PHE A 48 2.375 3.195 3.515 1.00 0.00 C ATOM 751 CG PHE A 48 0.974 3.737 3.508 1.00 0.00 C ATOM 752 CD1 PHE A 48 -0.056 3.045 4.129 1.00 0.00 C ATOM 753 CD2 PHE A 48 0.683 4.939 2.881 1.00 0.00 C ATOM 754 CE1 PHE A 48 -1.345 3.541 4.123 1.00 0.00 C ATOM 755 CE2 PHE A 48 -0.605 5.439 2.875 1.00 0.00 C ATOM 756 CZ PHE A 48 -1.619 4.740 3.495 1.00 0.00 C ATOM 0 H PHE A 48 1.965 3.670 6.464 1.00 0.00 H new ATOM 0 HA PHE A 48 4.184 3.164 4.666 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.898 3.555 2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.334 2.108 3.442 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.153 2.107 4.623 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.472 5.491 2.392 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.138 2.992 4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.818 6.377 2.385 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.626 5.130 3.489 1.00 0.00 H new ATOM 766 N GLU A 49 4.115 5.683 3.995 1.00 0.00 N ATOM 767 CA GLU A 49 4.331 7.126 4.006 1.00 0.00 C ATOM 768 C GLU A 49 3.363 7.827 3.056 1.00 0.00 C ATOM 769 O GLU A 49 3.036 7.325 1.981 1.00 0.00 O ATOM 770 CB GLU A 49 5.777 7.455 3.626 1.00 0.00 C ATOM 771 CG GLU A 49 6.819 6.930 4.603 1.00 0.00 C ATOM 772 CD GLU A 49 8.208 7.325 4.186 1.00 0.00 C ATOM 773 OE1 GLU A 49 8.346 7.932 3.151 1.00 0.00 O ATOM 774 OE2 GLU A 49 9.118 7.121 4.954 1.00 0.00 O ATOM 0 H GLU A 49 4.640 5.182 3.278 1.00 0.00 H new ATOM 0 HA GLU A 49 4.144 7.489 5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.983 7.043 2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.882 8.537 3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.613 7.317 5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.750 5.844 4.662 1.00 0.00 H new ATOM 781 N PRO A 50 2.894 9.015 3.463 1.00 0.00 N ATOM 782 CA PRO A 50 1.961 9.815 2.662 1.00 0.00 C ATOM 783 C PRO A 50 2.507 10.119 1.271 1.00 0.00 C ATOM 784 O PRO A 50 3.648 10.558 1.122 1.00 0.00 O ATOM 785 CB PRO A 50 1.765 11.090 3.488 1.00 0.00 C ATOM 786 CG PRO A 50 2.057 10.675 4.889 1.00 0.00 C ATOM 787 CD PRO A 50 3.167 9.663 4.782 1.00 0.00 C ATOM 0 HA PRO A 50 1.025 9.289 2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.438 11.883 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.749 11.474 3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.360 11.528 5.497 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.176 10.243 5.363 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.149 10.135 4.806 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.139 8.943 5.600 1.00 0.00 H new ATOM 795 N THR A 51 1.683 9.886 0.254 1.00 0.00 N ATOM 796 CA THR A 51 2.112 10.050 -1.129 1.00 0.00 C ATOM 797 C THR A 51 0.921 10.292 -2.049 1.00 0.00 C ATOM 798 O THR A 51 -0.199 9.872 -1.755 1.00 0.00 O ATOM 799 CB THR A 51 2.893 8.821 -1.628 1.00 0.00 C ATOM 800 OG1 THR A 51 3.389 9.071 -2.950 1.00 0.00 O ATOM 801 CG2 THR A 51 1.997 7.592 -1.651 1.00 0.00 C ATOM 0 H THR A 51 0.715 9.583 0.362 1.00 0.00 H new ATOM 0 HA THR A 51 2.769 10.919 -1.154 1.00 0.00 H new ATOM 0 HB THR A 51 3.725 8.638 -0.948 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.887 8.289 -3.266 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.566 6.733 -2.006 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.628 7.392 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.153 7.769 -2.318 1.00 0.00 H new ATOM 809 N THR A 52 1.169 10.970 -3.165 1.00 0.00 N ATOM 810 CA THR A 52 0.147 11.159 -4.187 1.00 0.00 C ATOM 811 C THR A 52 0.773 11.281 -5.573 1.00 0.00 C ATOM 812 O THR A 52 1.820 11.903 -5.739 1.00 0.00 O ATOM 813 CB THR A 52 -0.708 12.408 -3.908 1.00 0.00 C ATOM 814 OG1 THR A 52 -1.741 12.515 -4.897 1.00 0.00 O ATOM 815 CG2 THR A 52 0.152 13.662 -3.942 1.00 0.00 C ATOM 0 H THR A 52 2.069 11.397 -3.384 1.00 0.00 H new ATOM 0 HA THR A 52 -0.495 10.279 -4.157 1.00 0.00 H new ATOM 0 HB THR A 52 -1.152 12.311 -2.917 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.285 13.310 -4.717 1.00 0.00 H new ATOM 0 HG21 THR A 52 -0.470 14.535 -3.743 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.931 13.590 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.612 13.761 -4.925 1.00 0.00 H new ATOM 823 N ASN A 53 0.122 10.682 -6.566 1.00 0.00 N ATOM 824 CA ASN A 53 0.670 10.629 -7.916 1.00 0.00 C ATOM 825 C ASN A 53 -0.417 10.890 -8.955 1.00 0.00 C ATOM 826 O ASN A 53 -0.933 9.960 -9.574 1.00 0.00 O ATOM 827 CB ASN A 53 1.352 9.301 -8.188 1.00 0.00 C ATOM 828 CG ASN A 53 2.182 9.292 -9.442 1.00 0.00 C ATOM 829 OD1 ASN A 53 2.025 10.148 -10.320 1.00 0.00 O ATOM 830 ND2 ASN A 53 3.007 8.283 -9.566 1.00 0.00 N ATOM 0 H ASN A 53 -0.785 10.227 -6.461 1.00 0.00 H new ATOM 0 HA ASN A 53 1.421 11.415 -7.994 1.00 0.00 H new ATOM 0 HB2 ASN A 53 1.989 9.049 -7.340 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.594 8.521 -8.259 1.00 0.00 H new ATOM 0 HD21 ASN A 53 3.558 8.176 -10.418 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.099 7.604 -8.811 1.00 0.00 H new ATOM 837 N ASN A 54 -0.757 12.161 -9.141 1.00 0.00 N ATOM 838 CA ASN A 54 -1.675 12.559 -10.202 1.00 0.00 C ATOM 839 C ASN A 54 -3.098 12.109 -9.888 1.00 0.00 C ATOM 840 O ASN A 54 -3.461 11.923 -8.726 1.00 0.00 O ATOM 841 CB ASN A 54 -1.236 12.016 -11.550 1.00 0.00 C ATOM 842 CG ASN A 54 0.116 12.506 -11.988 1.00 0.00 C ATOM 843 OD1 ASN A 54 0.348 13.714 -12.120 1.00 0.00 O ATOM 844 ND2 ASN A 54 0.982 11.574 -12.293 1.00 0.00 N ATOM 0 H ASN A 54 -0.411 12.933 -8.571 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.658 13.648 -10.255 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.221 10.927 -11.506 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.975 12.294 -12.302 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.899 11.830 -12.659 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.740 10.591 -12.165 1.00 0.00 H new ATOM 851 N LYS A 55 -3.903 11.935 -10.932 1.00 0.00 N ATOM 852 CA LYS A 55 -5.306 11.583 -10.766 1.00 0.00 C ATOM 853 C LYS A 55 -5.462 10.096 -10.461 1.00 0.00 C ATOM 854 O LYS A 55 -6.486 9.664 -9.934 1.00 0.00 O ATOM 855 CB LYS A 55 -6.104 11.953 -12.018 1.00 0.00 C ATOM 856 CG LYS A 55 -6.209 13.450 -12.278 1.00 0.00 C ATOM 857 CD LYS A 55 -7.002 13.737 -13.544 1.00 0.00 C ATOM 858 CE LYS A 55 -7.131 15.233 -13.789 1.00 0.00 C ATOM 859 NZ LYS A 55 -7.917 15.530 -15.018 1.00 0.00 N ATOM 0 H LYS A 55 -3.605 12.033 -11.903 1.00 0.00 H new ATOM 0 HA LYS A 55 -5.698 12.149 -9.921 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.641 11.478 -12.883 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.109 11.541 -11.928 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.688 13.936 -11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.210 13.877 -12.368 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.512 13.268 -14.397 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.994 13.293 -13.463 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.611 15.701 -12.930 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.138 15.673 -13.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.981 16.560 -15.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.446 15.105 -15.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.873 15.133 -14.923 1.00 0.00 H new ATOM 873 N GLY A 56 -4.438 9.318 -10.797 1.00 0.00 N ATOM 874 CA GLY A 56 -4.419 7.914 -10.427 1.00 0.00 C ATOM 875 C GLY A 56 -3.573 7.649 -9.197 1.00 0.00 C ATOM 876 O GLY A 56 -2.344 7.685 -9.260 1.00 0.00 O ATOM 0 H GLY A 56 -3.621 9.634 -11.319 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.439 7.577 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.035 7.327 -11.261 1.00 0.00 H new ATOM 880 N LEU A 57 -4.232 7.384 -8.075 1.00 0.00 N ATOM 881 CA LEU A 57 -3.550 7.311 -6.786 1.00 0.00 C ATOM 882 C LEU A 57 -2.738 6.025 -6.673 1.00 0.00 C ATOM 883 O LEU A 57 -3.245 4.934 -6.932 1.00 0.00 O ATOM 884 CB LEU A 57 -4.566 7.406 -5.641 1.00 0.00 C ATOM 885 CG LEU A 57 -5.331 8.733 -5.555 1.00 0.00 C ATOM 886 CD1 LEU A 57 -6.366 8.667 -4.440 1.00 0.00 C ATOM 887 CD2 LEU A 57 -4.351 9.871 -5.314 1.00 0.00 C ATOM 0 H LEU A 57 -5.237 7.216 -8.031 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.862 8.153 -6.714 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.287 6.596 -5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.043 7.245 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.853 8.913 -6.495 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.904 9.613 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -7.070 7.860 -4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.866 8.480 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.895 10.813 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.817 9.699 -4.379 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.637 9.917 -6.137 1.00 0.00 H new ATOM 899 N SER A 58 -1.476 6.162 -6.282 1.00 0.00 N ATOM 900 CA SER A 58 -0.603 5.008 -6.097 1.00 0.00 C ATOM 901 C SER A 58 0.091 5.063 -4.740 1.00 0.00 C ATOM 902 O SER A 58 0.150 6.115 -4.103 1.00 0.00 O ATOM 903 CB SER A 58 0.420 4.940 -7.214 1.00 0.00 C ATOM 904 OG SER A 58 1.264 6.060 -7.224 1.00 0.00 O ATOM 0 H SER A 58 -1.034 7.060 -6.087 1.00 0.00 H new ATOM 0 HA SER A 58 -1.215 4.107 -6.127 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.019 4.036 -7.102 1.00 0.00 H new ATOM 0 HB3 SER A 58 -0.094 4.865 -8.172 1.00 0.00 H new ATOM 0 HG SER A 58 2.198 5.765 -7.254 1.00 0.00 H new ATOM 910 N ALA A 59 0.614 3.921 -4.305 1.00 0.00 N ATOM 911 CA ALA A 59 1.264 3.827 -3.002 1.00 0.00 C ATOM 912 C ALA A 59 2.649 3.203 -3.123 1.00 0.00 C ATOM 913 O ALA A 59 2.883 2.348 -3.977 1.00 0.00 O ATOM 914 CB ALA A 59 0.401 3.022 -2.041 1.00 0.00 C ATOM 0 H ALA A 59 0.601 3.049 -4.834 1.00 0.00 H new ATOM 0 HA ALA A 59 1.384 4.836 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.897 2.959 -1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.566 3.512 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.253 2.018 -2.439 1.00 0.00 H new ATOM 920 N TYR A 60 3.565 3.638 -2.264 1.00 0.00 N ATOM 921 CA TYR A 60 4.948 3.178 -2.325 1.00 0.00 C ATOM 922 C TYR A 60 5.470 2.841 -0.932 1.00 0.00 C ATOM 923 O TYR A 60 4.965 3.344 0.070 1.00 0.00 O ATOM 924 CB TYR A 60 5.838 4.238 -2.978 1.00 0.00 C ATOM 925 CG TYR A 60 5.348 4.698 -4.334 1.00 0.00 C ATOM 926 CD1 TYR A 60 4.474 5.769 -4.450 1.00 0.00 C ATOM 927 CD2 TYR A 60 5.763 4.061 -5.494 1.00 0.00 C ATOM 928 CE1 TYR A 60 4.023 6.193 -5.685 1.00 0.00 C ATOM 929 CE2 TYR A 60 5.319 4.476 -6.734 1.00 0.00 C ATOM 930 CZ TYR A 60 4.449 5.544 -6.826 1.00 0.00 C ATOM 931 OH TYR A 60 4.005 5.962 -8.059 1.00 0.00 O ATOM 0 H TYR A 60 3.375 4.308 -1.518 1.00 0.00 H new ATOM 0 HA TYR A 60 4.976 2.273 -2.932 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.905 5.101 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.846 3.837 -3.083 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.140 6.280 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.445 3.226 -5.426 1.00 0.00 H new ATOM 0 HE1 TYR A 60 3.341 7.027 -5.757 1.00 0.00 H new ATOM 0 HE2 TYR A 60 5.651 3.968 -7.627 1.00 0.00 H new ATOM 0 HH TYR A 60 4.401 5.399 -8.757 1.00 0.00 H new ATOM 941 N ALA A 61 6.488 1.986 -0.880 1.00 0.00 N ATOM 942 CA ALA A 61 7.200 1.722 0.364 1.00 0.00 C ATOM 943 C ALA A 61 6.238 1.283 1.464 1.00 0.00 C ATOM 944 O ALA A 61 6.118 1.942 2.496 1.00 0.00 O ATOM 945 CB ALA A 61 7.977 2.955 0.800 1.00 0.00 C ATOM 0 H ALA A 61 6.837 1.465 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 61 7.903 0.908 0.186 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.504 2.743 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.698 3.223 0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.287 3.784 0.955 1.00 0.00 H new ATOM 951 N VAL A 62 5.556 0.165 1.235 1.00 0.00 N ATOM 952 CA VAL A 62 4.586 -0.349 2.197 1.00 0.00 C ATOM 953 C VAL A 62 5.270 -1.176 3.280 1.00 0.00 C ATOM 954 O VAL A 62 5.671 -2.315 3.045 1.00 0.00 O ATOM 955 CB VAL A 62 3.510 -1.209 1.508 1.00 0.00 C ATOM 956 CG1 VAL A 62 2.532 -1.759 2.536 1.00 0.00 C ATOM 957 CG2 VAL A 62 2.773 -0.398 0.454 1.00 0.00 C ATOM 0 H VAL A 62 5.657 -0.402 0.393 1.00 0.00 H new ATOM 0 HA VAL A 62 4.107 0.516 2.655 1.00 0.00 H new ATOM 0 HB VAL A 62 4.002 -2.047 1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.778 -2.364 2.033 1.00 0.00 H new ATOM 0 HG12 VAL A 62 3.070 -2.374 3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.047 -0.932 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.017 -1.022 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.292 0.459 0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 62 3.481 -0.049 -0.298 1.00 0.00 H new ATOM 967 N LYS A 63 5.400 -0.594 4.466 1.00 0.00 N ATOM 968 CA LYS A 63 6.102 -1.245 5.566 1.00 0.00 C ATOM 969 C LYS A 63 5.116 -1.841 6.566 1.00 0.00 C ATOM 970 O LYS A 63 4.095 -1.233 6.882 1.00 0.00 O ATOM 971 CB LYS A 63 7.034 -0.257 6.268 1.00 0.00 C ATOM 972 CG LYS A 63 8.183 0.247 5.404 1.00 0.00 C ATOM 973 CD LYS A 63 9.052 1.239 6.162 1.00 0.00 C ATOM 974 CE LYS A 63 10.177 1.773 5.286 1.00 0.00 C ATOM 975 NZ LYS A 63 11.018 2.766 6.007 1.00 0.00 N ATOM 0 H LYS A 63 5.028 0.329 4.691 1.00 0.00 H new ATOM 0 HA LYS A 63 6.700 -2.056 5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.449 0.598 6.607 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.446 -0.734 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 63 8.791 -0.596 5.076 1.00 0.00 H new ATOM 0 HG3 LYS A 63 7.785 0.721 4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 63 8.438 2.068 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 63 9.473 0.757 7.044 1.00 0.00 H new ATOM 0 HE2 LYS A 63 10.801 0.944 4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.754 2.235 4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.772 3.105 5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 10.428 3.569 6.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 11.442 2.319 6.845 1.00 0.00 H new ATOM 989 N VAL A 64 5.432 -3.033 7.062 1.00 0.00 N ATOM 990 CA VAL A 64 4.567 -3.717 8.018 1.00 0.00 C ATOM 991 C VAL A 64 5.148 -3.657 9.426 1.00 0.00 C ATOM 992 O VAL A 64 6.353 -3.815 9.618 1.00 0.00 O ATOM 993 CB VAL A 64 4.345 -5.190 7.626 1.00 0.00 C ATOM 994 CG1 VAL A 64 3.544 -5.911 8.700 1.00 0.00 C ATOM 995 CG2 VAL A 64 3.639 -5.284 6.283 1.00 0.00 C ATOM 0 H VAL A 64 6.280 -3.545 6.818 1.00 0.00 H new ATOM 0 HA VAL A 64 3.608 -3.199 8.002 1.00 0.00 H new ATOM 0 HB VAL A 64 5.318 -5.673 7.538 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.396 -6.950 8.407 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.086 -5.874 9.645 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.575 -5.426 8.818 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.491 -6.332 6.022 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.672 -4.785 6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.248 -4.802 5.518 1.00 0.00 H new ATOM 1005 N VAL A 65 4.282 -3.426 10.408 1.00 0.00 N ATOM 1006 CA VAL A 65 4.712 -3.328 11.798 1.00 0.00 C ATOM 1007 C VAL A 65 4.429 -4.620 12.554 1.00 0.00 C ATOM 1008 O VAL A 65 3.532 -5.388 12.206 1.00 0.00 O ATOM 1009 CB VAL A 65 4.019 -2.158 12.522 1.00 0.00 C ATOM 1010 CG1 VAL A 65 4.382 -0.835 11.864 1.00 0.00 C ATOM 1011 CG2 VAL A 65 2.510 -2.352 12.526 1.00 0.00 C ATOM 0 H VAL A 65 3.279 -3.303 10.267 1.00 0.00 H new ATOM 0 HA VAL A 65 5.787 -3.148 11.783 1.00 0.00 H new ATOM 0 HB VAL A 65 4.367 -2.138 13.555 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.884 -0.019 12.388 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.461 -0.690 11.910 1.00 0.00 H new ATOM 0 HG13 VAL A 65 4.061 -0.847 10.822 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.037 -1.516 13.042 1.00 0.00 H new ATOM 0 HG22 VAL A 65 2.146 -2.398 11.499 1.00 0.00 H new ATOM 0 HG23 VAL A 65 2.264 -3.281 13.040 1.00 0.00 H new