USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 452 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 43 ASN : amide:sc= 1.01 K(o=2.2,f=-6.2!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -157:sc= 1.23 (180deg=-0.00458) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -153:sc= 0.524 (180deg=0) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= 0.482 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 17 CYS SG : rot 180:sc= 0.0574 USER MOD Single : A 18 SER OG : rot 32:sc= 0.057 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.029 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= -0.0827 (180deg=-0.496) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0589 K(o=-0.059,f=-0.85) USER MOD Single : A 26 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-2.6) USER MOD Single : A 28 ASN : amide:sc= 0.785 K(o=0.78,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc=-0.00586 X(o=-0.0059,f=-0.27) USER MOD Single : A 40 GLN : amide:sc= 0.874 K(o=0.87,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0875 K(o=-0.088,f=-1.5!) USER MOD Single : A 50 HIS : no HE2:sc= -0.0956 X(o=-0.096,f=-0.044) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0644 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.642 1.226 6.868 1.00 0.00 N ATOM 98 CA ASN A 10 0.181 0.248 6.171 1.00 0.00 C ATOM 99 C ASN A 10 0.278 0.591 4.673 1.00 0.00 C ATOM 100 O ASN A 10 -0.442 1.471 4.182 1.00 0.00 O ATOM 101 CB ASN A 10 -0.453 -1.129 6.400 1.00 0.00 C ATOM 102 CG ASN A 10 -0.573 -1.463 7.883 1.00 0.00 C ATOM 103 OD1 ASN A 10 0.428 -1.554 8.587 1.00 0.00 O ATOM 104 ND2 ASN A 10 -1.775 -1.607 8.417 1.00 0.00 N ATOM 0 HA ASN A 10 1.201 0.252 6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.442 -1.154 5.942 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.147 -1.892 5.904 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.871 -1.794 9.415 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.606 -1.531 7.830 1.00 0.00 H new ATOM 111 N LEU A 11 1.136 -0.098 3.920 1.00 0.00 N ATOM 112 CA LEU A 11 1.261 0.044 2.469 1.00 0.00 C ATOM 113 C LEU A 11 -0.052 -0.422 1.822 1.00 0.00 C ATOM 114 O LEU A 11 -0.712 -1.305 2.360 1.00 0.00 O ATOM 115 CB LEU A 11 2.511 -0.750 2.014 1.00 0.00 C ATOM 116 CG LEU A 11 2.591 -1.085 0.537 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.743 0.173 -0.326 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.794 -2.022 0.380 1.00 0.00 C ATOM 0 H LEU A 11 1.779 -0.787 4.311 1.00 0.00 H new ATOM 0 HA LEU A 11 1.412 1.077 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.398 -0.177 2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.550 -1.681 2.579 1.00 0.00 H new ATOM 0 HG LEU A 11 1.672 -1.561 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.797 -0.111 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.885 0.827 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.656 0.699 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.904 -2.300 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.697 -1.514 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.637 -2.919 0.979 1.00 0.00 H new ATOM 130 N LYS A 12 -0.447 0.109 0.660 1.00 0.00 N ATOM 131 CA LYS A 12 -1.496 -0.487 -0.173 1.00 0.00 C ATOM 132 C LYS A 12 -0.987 -0.727 -1.591 1.00 0.00 C ATOM 133 O LYS A 12 -0.092 -0.035 -2.088 1.00 0.00 O ATOM 134 CB LYS A 12 -2.776 0.363 -0.165 1.00 0.00 C ATOM 135 CG LYS A 12 -3.444 0.448 1.223 1.00 0.00 C ATOM 136 CD LYS A 12 -4.957 0.192 1.162 1.00 0.00 C ATOM 137 CE LYS A 12 -5.590 0.397 2.537 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.967 -0.131 2.671 1.00 0.00 N ATOM 0 H LYS A 12 -0.049 0.964 0.271 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.757 -1.454 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.537 1.370 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.487 -0.056 -0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.982 -0.279 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.262 1.434 1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.417 0.866 0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.146 -0.824 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.959 -0.079 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.601 1.464 2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.477 0.410 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.463 -0.042 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.929 -1.133 2.948 1.00 0.00 H new ATOM 152 N ALA A 13 -1.578 -1.707 -2.272 1.00 0.00 N ATOM 153 CA ALA A 13 -1.285 -2.046 -3.654 1.00 0.00 C ATOM 154 C ALA A 13 -2.605 -2.283 -4.379 1.00 0.00 C ATOM 155 O ALA A 13 -3.511 -2.902 -3.822 1.00 0.00 O ATOM 156 CB ALA A 13 -0.358 -3.264 -3.727 1.00 0.00 C ATOM 0 H ALA A 13 -2.296 -2.303 -1.860 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.757 -1.227 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.151 -3.502 -4.770 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.577 -3.041 -3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.840 -4.117 -3.249 1.00 0.00 H new ATOM 162 N GLN A 14 -2.732 -1.782 -5.609 1.00 0.00 N ATOM 163 CA GLN A 14 -3.909 -1.988 -6.431 1.00 0.00 C ATOM 164 C GLN A 14 -3.690 -3.217 -7.319 1.00 0.00 C ATOM 165 O GLN A 14 -2.704 -3.264 -8.065 1.00 0.00 O ATOM 166 CB GLN A 14 -4.193 -0.703 -7.225 1.00 0.00 C ATOM 167 CG GLN A 14 -5.604 -0.734 -7.800 1.00 0.00 C ATOM 168 CD GLN A 14 -6.002 0.598 -8.437 1.00 0.00 C ATOM 169 OE1 GLN A 14 -6.178 1.603 -7.754 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.170 0.649 -9.745 1.00 0.00 N ATOM 0 H GLN A 14 -2.011 -1.218 -6.059 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.792 -2.190 -5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.077 0.166 -6.577 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.467 -0.598 -8.031 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.672 -1.526 -8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.311 -0.981 -7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.023 -0.187 -10.311 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.446 1.524 -10.190 1.00 0.00 H new ATOM 179 N ALA A 15 -4.587 -4.203 -7.236 1.00 0.00 N ATOM 180 CA ALA A 15 -4.605 -5.368 -8.118 1.00 0.00 C ATOM 181 C ALA A 15 -4.753 -4.982 -9.591 1.00 0.00 C ATOM 182 O ALA A 15 -5.378 -3.974 -9.932 1.00 0.00 O ATOM 183 CB ALA A 15 -5.736 -6.300 -7.685 1.00 0.00 C ATOM 0 H ALA A 15 -5.333 -4.212 -6.541 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.646 -5.879 -8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.758 -7.173 -8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.570 -6.620 -6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.688 -5.773 -7.752 1.00 0.00 H new ATOM 189 N LEU A 16 -4.180 -5.798 -10.477 1.00 0.00 N ATOM 190 CA LEU A 16 -4.112 -5.571 -11.923 1.00 0.00 C ATOM 191 C LEU A 16 -5.029 -6.511 -12.714 1.00 0.00 C ATOM 192 O LEU A 16 -5.223 -6.283 -13.911 1.00 0.00 O ATOM 193 CB LEU A 16 -2.666 -5.736 -12.434 1.00 0.00 C ATOM 194 CG LEU A 16 -1.613 -4.769 -11.869 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.234 -5.107 -12.447 1.00 0.00 C ATOM 196 CD2 LEU A 16 -1.952 -3.305 -12.157 1.00 0.00 C ATOM 0 H LEU A 16 -3.732 -6.670 -10.196 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.454 -4.549 -12.086 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.343 -6.754 -12.216 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.676 -5.631 -13.519 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.605 -4.894 -10.786 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.508 -4.419 -12.043 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.033 -6.129 -12.177 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.262 -5.015 -13.533 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.178 -2.663 -11.737 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.008 -3.150 -13.234 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.912 -3.058 -11.705 1.00 0.00 H new ATOM 208 N CYS A 17 -5.618 -7.539 -12.095 1.00 0.00 N ATOM 209 CA CYS A 17 -6.596 -8.437 -12.716 1.00 0.00 C ATOM 210 C CYS A 17 -7.549 -8.957 -11.636 1.00 0.00 C ATOM 211 O CYS A 17 -7.350 -8.632 -10.470 1.00 0.00 O ATOM 212 CB CYS A 17 -5.877 -9.582 -13.447 1.00 0.00 C ATOM 213 SG CYS A 17 -6.914 -10.146 -14.825 1.00 0.00 S ATOM 0 H CYS A 17 -5.422 -7.776 -11.122 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.181 -7.898 -13.462 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.910 -9.243 -13.818 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.684 -10.405 -12.759 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.314 -11.114 -15.452 1.00 0.00 H new ATOM 219 N SER A 18 -8.573 -9.738 -11.994 1.00 0.00 N ATOM 220 CA SER A 18 -9.481 -10.379 -11.043 1.00 0.00 C ATOM 221 C SER A 18 -8.975 -11.796 -10.770 1.00 0.00 C ATOM 222 O SER A 18 -8.810 -12.557 -11.733 1.00 0.00 O ATOM 223 CB SER A 18 -10.913 -10.366 -11.610 1.00 0.00 C ATOM 224 OG SER A 18 -10.989 -10.837 -12.950 1.00 0.00 O ATOM 0 H SER A 18 -8.796 -9.945 -12.968 1.00 0.00 H new ATOM 0 HA SER A 18 -9.506 -9.838 -10.097 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.553 -10.982 -10.978 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.305 -9.350 -11.566 1.00 0.00 H new ATOM 0 HG SER A 18 -10.303 -11.521 -13.096 1.00 0.00 H new ATOM 230 N TRP A 19 -8.683 -12.162 -9.519 1.00 0.00 N ATOM 231 CA TRP A 19 -8.178 -13.493 -9.198 1.00 0.00 C ATOM 232 C TRP A 19 -8.796 -14.021 -7.905 1.00 0.00 C ATOM 233 O TRP A 19 -8.759 -13.359 -6.863 1.00 0.00 O ATOM 234 CB TRP A 19 -6.645 -13.485 -9.129 1.00 0.00 C ATOM 235 CG TRP A 19 -6.040 -14.820 -8.813 1.00 0.00 C ATOM 236 CD1 TRP A 19 -6.330 -15.980 -9.442 1.00 0.00 C ATOM 237 CD2 TRP A 19 -5.121 -15.175 -7.738 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.687 -17.023 -8.810 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.979 -16.593 -7.710 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.405 -14.447 -6.768 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -4.210 -17.253 -6.737 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.655 -15.096 -5.775 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.545 -16.495 -5.759 1.00 0.00 C ATOM 0 H TRP A 19 -8.790 -11.549 -8.711 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.473 -14.173 -9.997 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.251 -13.136 -10.083 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.330 -12.767 -8.372 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.968 -16.076 -10.308 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -5.730 -17.994 -9.119 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.434 -13.368 -6.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -4.131 -18.330 -6.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.157 -14.512 -5.015 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.953 -16.985 -5.000 1.00 0.00 H new ATOM 254 N THR A 20 -9.351 -15.226 -7.993 1.00 0.00 N ATOM 255 CA THR A 20 -9.928 -15.994 -6.906 1.00 0.00 C ATOM 256 C THR A 20 -8.859 -16.438 -5.896 1.00 0.00 C ATOM 257 O THR A 20 -7.671 -16.519 -6.212 1.00 0.00 O ATOM 258 CB THR A 20 -10.638 -17.210 -7.535 1.00 0.00 C ATOM 259 OG1 THR A 20 -9.803 -17.902 -8.451 1.00 0.00 O ATOM 260 CG2 THR A 20 -11.889 -16.778 -8.310 1.00 0.00 C ATOM 0 H THR A 20 -9.411 -15.719 -8.884 1.00 0.00 H new ATOM 0 HA THR A 20 -10.636 -15.381 -6.347 1.00 0.00 H new ATOM 0 HB THR A 20 -10.899 -17.863 -6.702 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.290 -18.666 -8.825 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.370 -17.655 -8.743 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.583 -16.281 -7.632 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.604 -16.090 -9.106 1.00 0.00 H new ATOM 268 N ALA A 21 -9.284 -16.790 -4.679 1.00 0.00 N ATOM 269 CA ALA A 21 -8.435 -17.529 -3.761 1.00 0.00 C ATOM 270 C ALA A 21 -8.405 -18.979 -4.231 1.00 0.00 C ATOM 271 O ALA A 21 -9.242 -19.405 -5.032 1.00 0.00 O ATOM 272 CB ALA A 21 -8.973 -17.444 -2.331 1.00 0.00 C ATOM 0 H ALA A 21 -10.211 -16.572 -4.314 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.431 -17.105 -3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.320 -18.005 -1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.005 -16.401 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.978 -17.865 -2.295 1.00 0.00 H new ATOM 278 N LYS A 22 -7.424 -19.741 -3.740 1.00 0.00 N ATOM 279 CA LYS A 22 -7.211 -21.115 -4.172 1.00 0.00 C ATOM 280 C LYS A 22 -6.838 -21.983 -2.989 1.00 0.00 C ATOM 281 O LYS A 22 -7.683 -22.727 -2.496 1.00 0.00 O ATOM 282 CB LYS A 22 -6.231 -21.185 -5.361 1.00 0.00 C ATOM 283 CG LYS A 22 -6.938 -20.619 -6.597 1.00 0.00 C ATOM 284 CD LYS A 22 -6.246 -20.916 -7.922 1.00 0.00 C ATOM 285 CE LYS A 22 -7.234 -20.621 -9.053 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.359 -21.576 -9.104 1.00 0.00 N ATOM 0 H LYS A 22 -6.760 -19.420 -3.035 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.142 -21.527 -4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.329 -20.614 -5.144 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.921 -22.215 -5.538 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.951 -21.020 -6.634 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.027 -19.539 -6.484 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.351 -20.303 -8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.926 -21.957 -7.959 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.627 -19.612 -8.930 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.704 -20.642 -10.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.751 -21.600 -10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.021 -22.525 -8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.099 -21.277 -8.437 1.00 0.00 H new ATOM 300 N LYS A 23 -5.605 -21.864 -2.501 1.00 0.00 N ATOM 301 CA LYS A 23 -5.227 -22.568 -1.282 1.00 0.00 C ATOM 302 C LYS A 23 -5.855 -21.829 -0.112 1.00 0.00 C ATOM 303 O LYS A 23 -6.247 -20.666 -0.239 1.00 0.00 O ATOM 304 CB LYS A 23 -3.701 -22.664 -1.137 1.00 0.00 C ATOM 305 CG LYS A 23 -3.082 -23.762 -2.011 1.00 0.00 C ATOM 306 CD LYS A 23 -3.001 -25.080 -1.223 1.00 0.00 C ATOM 307 CE LYS A 23 -2.728 -26.313 -2.085 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.512 -26.226 -2.918 1.00 0.00 N ATOM 0 H LYS A 23 -4.867 -21.300 -2.921 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.591 -23.595 -1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.256 -21.704 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.452 -22.855 -0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.681 -23.903 -2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.086 -23.461 -2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.214 -24.994 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.938 -25.227 -0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.645 -27.183 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.586 -26.482 -2.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.405 -27.102 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.593 -25.418 -3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.681 -26.097 -2.306 1.00 0.00 H new ATOM 322 N ASP A 24 -5.899 -22.497 1.035 1.00 0.00 N ATOM 323 CA ASP A 24 -6.599 -22.053 2.237 1.00 0.00 C ATOM 324 C ASP A 24 -6.207 -20.645 2.668 1.00 0.00 C ATOM 325 O ASP A 24 -7.049 -19.879 3.144 1.00 0.00 O ATOM 326 CB ASP A 24 -6.341 -23.047 3.374 1.00 0.00 C ATOM 327 CG ASP A 24 -7.329 -24.198 3.270 1.00 0.00 C ATOM 328 OD1 ASP A 24 -7.038 -25.127 2.477 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.424 -24.087 3.866 1.00 0.00 O ATOM 0 H ASP A 24 -5.432 -23.395 1.159 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.662 -22.019 2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.320 -23.423 3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.445 -22.549 4.338 1.00 0.00 H new ATOM 334 N ASN A 25 -4.931 -20.305 2.487 1.00 0.00 N ATOM 335 CA ASN A 25 -4.308 -19.095 3.001 1.00 0.00 C ATOM 336 C ASN A 25 -4.256 -17.984 1.936 1.00 0.00 C ATOM 337 O ASN A 25 -3.598 -16.975 2.171 1.00 0.00 O ATOM 338 CB ASN A 25 -2.902 -19.467 3.539 1.00 0.00 C ATOM 339 CG ASN A 25 -2.586 -18.969 4.943 1.00 0.00 C ATOM 340 OD1 ASN A 25 -3.465 -18.859 5.794 1.00 0.00 O ATOM 341 ND2 ASN A 25 -1.315 -18.773 5.252 1.00 0.00 N ATOM 0 H ASN A 25 -4.283 -20.889 1.958 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.906 -18.686 3.816 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.802 -20.552 3.526 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.153 -19.070 2.854 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.054 -18.527 6.207 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.595 -18.868 4.535 1.00 0.00 H new ATOM 348 N HIS A 26 -4.860 -18.144 0.749 1.00 0.00 N ATOM 349 CA HIS A 26 -4.818 -17.144 -0.331 1.00 0.00 C ATOM 350 C HIS A 26 -5.754 -15.951 -0.071 1.00 0.00 C ATOM 351 O HIS A 26 -6.613 -16.003 0.806 1.00 0.00 O ATOM 352 CB HIS A 26 -5.206 -17.790 -1.668 1.00 0.00 C ATOM 353 CG HIS A 26 -4.133 -18.584 -2.366 1.00 0.00 C ATOM 354 ND1 HIS A 26 -4.185 -18.941 -3.692 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.963 -19.074 -1.847 1.00 0.00 C ATOM 356 CE1 HIS A 26 -3.096 -19.678 -3.965 1.00 0.00 C ATOM 357 NE2 HIS A 26 -2.313 -19.769 -2.878 1.00 0.00 N ATOM 0 H HIS A 26 -5.396 -18.978 0.509 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.795 -16.771 -0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.059 -18.447 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.542 -17.003 -2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.608 -18.949 -0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.881 -20.132 -4.921 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.417 -20.251 -2.814 1.00 0.00 H new ATOM 365 N LEU A 27 -5.589 -14.885 -0.862 1.00 0.00 N ATOM 366 CA LEU A 27 -6.439 -13.691 -0.942 1.00 0.00 C ATOM 367 C LEU A 27 -7.325 -13.819 -2.205 1.00 0.00 C ATOM 368 O LEU A 27 -6.941 -14.537 -3.132 1.00 0.00 O ATOM 369 CB LEU A 27 -5.474 -12.470 -0.983 1.00 0.00 C ATOM 370 CG LEU A 27 -6.035 -11.052 -0.751 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.832 -10.546 -1.942 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.855 -10.986 0.535 1.00 0.00 C ATOM 0 H LEU A 27 -4.802 -14.830 -1.509 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.113 -13.571 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.699 -12.641 -0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.985 -12.473 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.179 -10.386 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.206 -9.544 -1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.190 -10.515 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.672 -11.215 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.237 -9.974 0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.690 -11.684 0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.224 -11.253 1.383 1.00 0.00 H new ATOM 384 N ASN A 28 -8.465 -13.115 -2.295 1.00 0.00 N ATOM 385 CA ASN A 28 -9.242 -12.899 -3.533 1.00 0.00 C ATOM 386 C ASN A 28 -9.568 -11.423 -3.736 1.00 0.00 C ATOM 387 O ASN A 28 -10.064 -10.790 -2.807 1.00 0.00 O ATOM 388 CB ASN A 28 -10.548 -13.705 -3.632 1.00 0.00 C ATOM 389 CG ASN A 28 -11.377 -13.886 -2.374 1.00 0.00 C ATOM 390 OD1 ASN A 28 -11.898 -14.976 -2.165 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.542 -12.879 -1.538 1.00 0.00 N ATOM 0 H ASN A 28 -8.888 -12.665 -1.483 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.582 -13.264 -4.320 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.179 -13.225 -4.380 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.300 -14.696 -4.012 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.111 -13.000 -0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.100 -11.980 -1.729 1.00 0.00 H new ATOM 398 N PHE A 29 -9.346 -10.911 -4.949 1.00 0.00 N ATOM 399 CA PHE A 29 -9.620 -9.538 -5.370 1.00 0.00 C ATOM 400 C PHE A 29 -10.200 -9.519 -6.785 1.00 0.00 C ATOM 401 O PHE A 29 -10.192 -10.539 -7.487 1.00 0.00 O ATOM 402 CB PHE A 29 -8.329 -8.697 -5.326 1.00 0.00 C ATOM 403 CG PHE A 29 -7.098 -9.287 -6.014 1.00 0.00 C ATOM 404 CD1 PHE A 29 -7.035 -9.447 -7.411 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.984 -9.670 -5.247 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.889 -10.004 -8.013 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.842 -10.232 -5.840 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.794 -10.406 -7.230 1.00 0.00 C ATOM 0 H PHE A 29 -8.950 -11.474 -5.702 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.349 -9.108 -4.683 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.539 -7.728 -5.779 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.079 -8.513 -4.281 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.869 -9.141 -8.025 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.007 -9.529 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.852 -10.123 -9.086 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.004 -10.529 -5.227 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.923 -10.845 -7.695 1.00 0.00 H new ATOM 418 N SER A 30 -10.664 -8.352 -7.226 1.00 0.00 N ATOM 419 CA SER A 30 -10.992 -8.041 -8.604 1.00 0.00 C ATOM 420 C SER A 30 -9.955 -7.084 -9.194 1.00 0.00 C ATOM 421 O SER A 30 -9.037 -6.598 -8.529 1.00 0.00 O ATOM 422 CB SER A 30 -12.386 -7.424 -8.702 1.00 0.00 C ATOM 423 OG SER A 30 -13.246 -8.262 -9.456 1.00 0.00 O ATOM 0 H SER A 30 -10.827 -7.565 -6.598 1.00 0.00 H new ATOM 0 HA SER A 30 -10.982 -8.970 -9.174 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.796 -7.276 -7.703 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.324 -6.441 -9.170 1.00 0.00 H new ATOM 0 HG SER A 30 -14.136 -7.855 -9.509 1.00 0.00 H new ATOM 429 N LYS A 31 -10.117 -6.806 -10.484 1.00 0.00 N ATOM 430 CA LYS A 31 -9.302 -5.855 -11.215 1.00 0.00 C ATOM 431 C LYS A 31 -9.503 -4.489 -10.574 1.00 0.00 C ATOM 432 O LYS A 31 -10.631 -4.043 -10.387 1.00 0.00 O ATOM 433 CB LYS A 31 -9.748 -5.908 -12.681 1.00 0.00 C ATOM 434 CG LYS A 31 -8.670 -5.382 -13.624 1.00 0.00 C ATOM 435 CD LYS A 31 -8.969 -5.859 -15.046 1.00 0.00 C ATOM 436 CE LYS A 31 -7.758 -5.625 -15.938 1.00 0.00 C ATOM 437 NZ LYS A 31 -7.960 -6.203 -17.285 1.00 0.00 N ATOM 0 H LYS A 31 -10.835 -7.248 -11.058 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.236 -6.079 -11.181 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.994 -6.936 -12.948 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.657 -5.320 -12.805 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.641 -4.293 -13.591 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.689 -5.736 -13.308 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.225 -6.918 -15.037 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.833 -5.326 -15.443 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.569 -4.555 -16.024 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.875 -6.069 -15.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.117 -6.027 -17.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.116 -7.228 -17.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.789 -5.761 -17.732 1.00 0.00 H new ATOM 451 N HIS A 32 -8.387 -3.837 -10.274 1.00 0.00 N ATOM 452 CA HIS A 32 -8.281 -2.507 -9.718 1.00 0.00 C ATOM 453 C HIS A 32 -8.713 -2.397 -8.258 1.00 0.00 C ATOM 454 O HIS A 32 -8.727 -1.275 -7.745 1.00 0.00 O ATOM 455 CB HIS A 32 -8.950 -1.439 -10.595 1.00 0.00 C ATOM 456 CG HIS A 32 -8.647 -1.544 -12.066 1.00 0.00 C ATOM 457 ND1 HIS A 32 -7.414 -1.522 -12.675 1.00 0.00 N ATOM 458 CD2 HIS A 32 -9.588 -1.663 -13.043 1.00 0.00 C ATOM 459 CE1 HIS A 32 -7.616 -1.613 -13.999 1.00 0.00 C ATOM 460 NE2 HIS A 32 -8.930 -1.691 -14.282 1.00 0.00 N ATOM 0 H HIS A 32 -7.471 -4.259 -10.426 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.211 -2.301 -9.719 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.029 -1.500 -10.456 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.639 -0.455 -10.244 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.655 -1.725 -12.891 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.829 -1.622 -14.739 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.358 -1.757 -15.205 1.00 0.00 H new ATOM 468 N ASP A 33 -9.015 -3.499 -7.561 1.00 0.00 N ATOM 469 CA ASP A 33 -9.271 -3.424 -6.122 1.00 0.00 C ATOM 470 C ASP A 33 -7.998 -2.992 -5.403 1.00 0.00 C ATOM 471 O ASP A 33 -6.891 -3.354 -5.810 1.00 0.00 O ATOM 472 CB ASP A 33 -9.799 -4.750 -5.554 1.00 0.00 C ATOM 473 CG ASP A 33 -11.291 -4.975 -5.811 1.00 0.00 C ATOM 474 OD1 ASP A 33 -12.049 -3.979 -5.950 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.707 -6.148 -5.882 1.00 0.00 O ATOM 0 H ASP A 33 -9.087 -4.434 -7.962 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.053 -2.683 -5.955 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.235 -5.574 -5.992 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.616 -4.774 -4.480 1.00 0.00 H new ATOM 480 N ILE A 34 -8.148 -2.194 -4.346 1.00 0.00 N ATOM 481 CA ILE A 34 -7.061 -1.778 -3.468 1.00 0.00 C ATOM 482 C ILE A 34 -6.998 -2.766 -2.320 1.00 0.00 C ATOM 483 O ILE A 34 -8.011 -3.027 -1.664 1.00 0.00 O ATOM 484 CB ILE A 34 -7.303 -0.322 -2.995 1.00 0.00 C ATOM 485 CG1 ILE A 34 -6.977 0.681 -4.119 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.563 0.055 -1.700 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.483 0.924 -4.361 1.00 0.00 C ATOM 0 H ILE A 34 -9.053 -1.811 -4.072 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.100 -1.781 -3.982 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.365 -0.267 -2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.426 0.323 -5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.451 1.634 -3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.787 1.090 -1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.887 -0.600 -0.892 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.489 -0.057 -1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.358 1.644 -5.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.026 1.316 -3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.001 -0.015 -4.633 1.00 0.00 H new ATOM 499 N ILE A 35 -5.807 -3.301 -2.068 1.00 0.00 N ATOM 500 CA ILE A 35 -5.565 -4.295 -1.038 1.00 0.00 C ATOM 501 C ILE A 35 -4.512 -3.704 -0.107 1.00 0.00 C ATOM 502 O ILE A 35 -3.544 -3.078 -0.543 1.00 0.00 O ATOM 503 CB ILE A 35 -5.217 -5.657 -1.684 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.338 -6.072 -2.674 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.951 -6.749 -0.623 1.00 0.00 C ATOM 506 CD1 ILE A 35 -6.018 -6.030 -4.159 1.00 0.00 C ATOM 0 H ILE A 35 -4.967 -3.047 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.443 -4.520 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.288 -5.545 -2.243 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.646 -7.088 -2.426 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.198 -5.426 -2.497 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.711 -7.689 -1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.114 -6.448 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.840 -6.882 -0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.892 -6.345 -4.729 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.746 -5.014 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.186 -6.701 -4.371 1.00 0.00 H new ATOM 518 N THR A 36 -4.780 -3.850 1.185 1.00 0.00 N ATOM 519 CA THR A 36 -3.936 -3.440 2.290 1.00 0.00 C ATOM 520 C THR A 36 -2.752 -4.398 2.298 1.00 0.00 C ATOM 521 O THR A 36 -2.956 -5.593 2.445 1.00 0.00 O ATOM 522 CB THR A 36 -4.780 -3.573 3.566 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.987 -2.840 3.415 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.065 -3.100 4.822 1.00 0.00 C ATOM 0 H THR A 36 -5.646 -4.285 1.504 1.00 0.00 H new ATOM 0 HA THR A 36 -3.572 -2.415 2.214 1.00 0.00 H new ATOM 0 HB THR A 36 -4.978 -4.637 3.696 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.526 -2.926 4.229 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.722 -3.224 5.683 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.159 -3.689 4.969 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.801 -2.048 4.716 1.00 0.00 H new ATOM 532 N VAL A 37 -1.544 -3.904 2.062 1.00 0.00 N ATOM 533 CA VAL A 37 -0.318 -4.681 2.128 1.00 0.00 C ATOM 534 C VAL A 37 0.113 -4.692 3.590 1.00 0.00 C ATOM 535 O VAL A 37 -0.060 -3.697 4.289 1.00 0.00 O ATOM 536 CB VAL A 37 0.737 -4.041 1.206 1.00 0.00 C ATOM 537 CG1 VAL A 37 2.040 -4.849 1.123 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.207 -3.945 -0.242 1.00 0.00 C ATOM 0 H VAL A 37 -1.388 -2.927 1.813 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.453 -5.707 1.785 1.00 0.00 H new ATOM 0 HB VAL A 37 0.937 -3.063 1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.740 -4.343 0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.480 -4.933 2.117 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.826 -5.845 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.966 -3.490 -0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.025 -4.944 -0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.695 -3.333 -0.260 1.00 0.00 H new ATOM 548 N LEU A 38 0.643 -5.822 4.055 1.00 0.00 N ATOM 549 CA LEU A 38 1.000 -6.041 5.451 1.00 0.00 C ATOM 550 C LEU A 38 2.390 -6.688 5.542 1.00 0.00 C ATOM 551 O LEU A 38 3.311 -6.067 6.063 1.00 0.00 O ATOM 552 CB LEU A 38 -0.082 -6.881 6.168 1.00 0.00 C ATOM 553 CG LEU A 38 -1.549 -6.431 5.971 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.507 -7.591 6.266 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.873 -5.212 6.847 1.00 0.00 C ATOM 0 H LEU A 38 0.839 -6.625 3.458 1.00 0.00 H new ATOM 0 HA LEU A 38 1.047 -5.080 5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.007 -7.913 5.828 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.135 -6.877 7.236 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.680 -6.134 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.535 -7.259 6.123 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.296 -8.419 5.589 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.372 -7.921 7.296 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.910 -4.916 6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.724 -5.468 7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.215 -4.386 6.578 1.00 0.00 H new ATOM 567 N GLU A 39 2.574 -7.907 5.010 1.00 0.00 N ATOM 568 CA GLU A 39 3.870 -8.612 4.994 1.00 0.00 C ATOM 569 C GLU A 39 4.256 -9.002 3.570 1.00 0.00 C ATOM 570 O GLU A 39 3.374 -9.314 2.774 1.00 0.00 O ATOM 571 CB GLU A 39 3.777 -9.894 5.839 1.00 0.00 C ATOM 572 CG GLU A 39 5.125 -10.237 6.496 1.00 0.00 C ATOM 573 CD GLU A 39 4.992 -11.229 7.656 1.00 0.00 C ATOM 574 OE1 GLU A 39 4.224 -12.214 7.544 1.00 0.00 O ATOM 575 OE2 GLU A 39 5.691 -11.075 8.684 1.00 0.00 O ATOM 0 H GLU A 39 1.820 -8.438 4.574 1.00 0.00 H new ATOM 0 HA GLU A 39 4.624 -7.940 5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.017 -9.768 6.610 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.457 -10.724 5.209 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.794 -10.655 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.589 -9.320 6.861 1.00 0.00 H new ATOM 582 N GLN A 40 5.538 -9.045 3.225 1.00 0.00 N ATOM 583 CA GLN A 40 6.002 -9.309 1.870 1.00 0.00 C ATOM 584 C GLN A 40 7.085 -10.384 1.963 1.00 0.00 C ATOM 585 O GLN A 40 8.184 -10.104 2.434 1.00 0.00 O ATOM 586 CB GLN A 40 6.464 -7.994 1.204 1.00 0.00 C ATOM 587 CG GLN A 40 5.364 -6.910 1.176 1.00 0.00 C ATOM 588 CD GLN A 40 5.866 -5.553 0.694 1.00 0.00 C ATOM 589 OE1 GLN A 40 6.598 -4.862 1.389 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.449 -5.082 -0.472 1.00 0.00 N ATOM 0 H GLN A 40 6.296 -8.895 3.891 1.00 0.00 H new ATOM 0 HA GLN A 40 5.209 -9.688 1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.332 -7.608 1.739 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.785 -8.204 0.184 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.554 -7.241 0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.946 -6.800 2.177 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.838 -5.648 -1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.739 -4.154 -0.780 1.00 0.00 H new ATOM 599 N GLN A 41 6.768 -11.624 1.576 1.00 0.00 N ATOM 600 CA GLN A 41 7.767 -12.643 1.269 1.00 0.00 C ATOM 601 C GLN A 41 8.496 -12.228 -0.017 1.00 0.00 C ATOM 602 O GLN A 41 8.198 -11.183 -0.605 1.00 0.00 O ATOM 603 CB GLN A 41 7.102 -14.030 1.100 1.00 0.00 C ATOM 604 CG GLN A 41 6.433 -14.583 2.366 1.00 0.00 C ATOM 605 CD GLN A 41 7.340 -15.462 3.228 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.375 -15.962 2.790 1.00 0.00 O ATOM 607 NE2 GLN A 41 6.977 -15.681 4.476 1.00 0.00 N ATOM 0 H GLN A 41 5.806 -11.946 1.468 1.00 0.00 H new ATOM 0 HA GLN A 41 8.480 -12.723 2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.354 -13.964 0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.857 -14.741 0.765 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.078 -13.747 2.969 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.556 -15.162 2.076 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.118 -15.266 4.838 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.555 -16.266 5.080 1.00 0.00 H new ATOM 616 N GLU A 42 9.417 -13.072 -0.491 1.00 0.00 N ATOM 617 CA GLU A 42 10.245 -12.841 -1.673 1.00 0.00 C ATOM 618 C GLU A 42 9.429 -12.325 -2.866 1.00 0.00 C ATOM 619 O GLU A 42 9.869 -11.408 -3.568 1.00 0.00 O ATOM 620 CB GLU A 42 11.010 -14.129 -2.025 1.00 0.00 C ATOM 621 CG GLU A 42 10.167 -15.236 -2.681 1.00 0.00 C ATOM 622 CD GLU A 42 10.492 -16.637 -2.199 1.00 0.00 C ATOM 623 OE1 GLU A 42 10.421 -16.869 -0.970 1.00 0.00 O ATOM 624 OE2 GLU A 42 10.744 -17.516 -3.053 1.00 0.00 O ATOM 0 H GLU A 42 9.612 -13.968 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 42 10.962 -12.055 -1.438 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.830 -13.873 -2.697 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.457 -14.527 -1.114 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.113 -15.034 -2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.310 -15.194 -3.761 1.00 0.00 H new ATOM 631 N ASN A 43 8.239 -12.904 -3.058 1.00 0.00 N ATOM 632 CA ASN A 43 7.364 -12.750 -4.205 1.00 0.00 C ATOM 633 C ASN A 43 5.885 -12.843 -3.811 1.00 0.00 C ATOM 634 O ASN A 43 5.055 -12.267 -4.517 1.00 0.00 O ATOM 635 CB ASN A 43 7.694 -13.829 -5.263 1.00 0.00 C ATOM 636 CG ASN A 43 8.645 -13.357 -6.365 1.00 0.00 C ATOM 637 OD1 ASN A 43 9.212 -12.268 -6.308 1.00 0.00 O ATOM 638 ND2 ASN A 43 8.834 -14.152 -7.400 1.00 0.00 N ATOM 0 H ASN A 43 7.842 -13.535 -2.362 1.00 0.00 H new ATOM 0 HA ASN A 43 7.534 -11.758 -4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.136 -14.690 -4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.765 -14.169 -5.721 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.453 -13.864 -8.158 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.361 -15.055 -7.443 1.00 0.00 H new ATOM 645 N TRP A 44 5.527 -13.552 -2.734 1.00 0.00 N ATOM 646 CA TRP A 44 4.138 -13.596 -2.252 1.00 0.00 C ATOM 647 C TRP A 44 3.930 -12.551 -1.160 1.00 0.00 C ATOM 648 O TRP A 44 4.823 -12.393 -0.339 1.00 0.00 O ATOM 649 CB TRP A 44 3.790 -14.988 -1.715 1.00 0.00 C ATOM 650 CG TRP A 44 3.584 -16.028 -2.769 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.547 -16.687 -3.442 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.323 -16.500 -3.318 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.971 -17.539 -4.362 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.595 -17.417 -4.371 1.00 0.00 C ATOM 655 CE3 TRP A 44 0.973 -16.231 -3.027 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.563 -17.960 -5.149 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.072 -16.793 -3.777 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.227 -17.628 -4.866 1.00 0.00 C ATOM 0 H TRP A 44 6.180 -14.104 -2.178 1.00 0.00 H new ATOM 0 HA TRP A 44 3.478 -13.376 -3.091 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.589 -15.317 -1.050 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.884 -14.915 -1.113 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.609 -16.567 -3.285 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.495 -18.178 -4.960 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.734 -15.574 -2.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.794 -18.631 -5.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.100 -16.585 -3.518 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.569 -18.015 -5.485 1.00 0.00 H new ATOM 669 N TRP A 45 2.791 -11.850 -1.085 1.00 0.00 N ATOM 670 CA TRP A 45 2.543 -10.776 -0.115 1.00 0.00 C ATOM 671 C TRP A 45 1.264 -11.089 0.663 1.00 0.00 C ATOM 672 O TRP A 45 0.284 -11.523 0.054 1.00 0.00 O ATOM 673 CB TRP A 45 2.422 -9.430 -0.848 1.00 0.00 C ATOM 674 CG TRP A 45 3.638 -8.864 -1.522 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.855 -9.444 -1.602 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.782 -7.571 -2.180 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.717 -8.653 -2.331 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.101 -7.485 -2.714 1.00 0.00 C ATOM 679 CE3 TRP A 45 2.939 -6.456 -2.382 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.532 -6.397 -3.481 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.379 -5.331 -3.107 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.669 -5.307 -3.669 1.00 0.00 C ATOM 0 H TRP A 45 2.001 -12.017 -1.709 1.00 0.00 H new ATOM 0 HA TRP A 45 3.375 -10.708 0.586 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.644 -9.534 -1.604 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.070 -8.692 -0.127 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.116 -10.393 -1.158 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.681 -8.901 -2.556 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.939 -6.466 -1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.517 -6.396 -3.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.723 -4.482 -3.232 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.994 -4.452 -4.243 1.00 0.00 H new ATOM 693 N PHE A 46 1.255 -10.890 1.986 1.00 0.00 N ATOM 694 CA PHE A 46 0.123 -11.147 2.858 1.00 0.00 C ATOM 695 C PHE A 46 -0.643 -9.841 3.012 1.00 0.00 C ATOM 696 O PHE A 46 -0.139 -8.957 3.704 1.00 0.00 O ATOM 697 CB PHE A 46 0.642 -11.629 4.220 1.00 0.00 C ATOM 698 CG PHE A 46 -0.381 -11.915 5.302 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.102 -13.124 5.291 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.570 -10.996 6.355 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.005 -13.406 6.331 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.474 -11.280 7.395 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.177 -12.496 7.387 1.00 0.00 C ATOM 0 H PHE A 46 2.068 -10.533 2.488 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.531 -11.915 2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.220 -12.538 4.056 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.332 -10.877 4.601 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.962 -13.832 4.487 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.017 -10.068 6.363 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.569 -14.327 6.318 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.626 -10.569 8.193 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.852 -12.732 8.196 1.00 0.00 H new ATOM 713 N GLY A 47 -1.760 -9.643 2.319 1.00 0.00 N ATOM 714 CA GLY A 47 -2.538 -8.418 2.346 1.00 0.00 C ATOM 715 C GLY A 47 -4.007 -8.700 2.631 1.00 0.00 C ATOM 716 O GLY A 47 -4.421 -9.861 2.578 1.00 0.00 O ATOM 0 H GLY A 47 -2.157 -10.355 1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.140 -7.749 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.443 -7.904 1.390 1.00 0.00 H new ATOM 720 N GLU A 48 -4.777 -7.659 2.942 1.00 0.00 N ATOM 721 CA GLU A 48 -6.188 -7.735 3.310 1.00 0.00 C ATOM 722 C GLU A 48 -7.042 -6.868 2.391 1.00 0.00 C ATOM 723 O GLU A 48 -6.743 -5.692 2.163 1.00 0.00 O ATOM 724 CB GLU A 48 -6.396 -7.345 4.790 1.00 0.00 C ATOM 725 CG GLU A 48 -7.892 -7.317 5.170 1.00 0.00 C ATOM 726 CD GLU A 48 -8.232 -7.113 6.653 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.708 -6.174 7.295 1.00 0.00 O ATOM 728 OE2 GLU A 48 -9.082 -7.888 7.168 1.00 0.00 O ATOM 0 H GLU A 48 -4.421 -6.703 2.944 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.510 -8.769 3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.871 -8.054 5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.956 -6.365 4.973 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.371 -6.521 4.600 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.341 -8.256 4.846 1.00 0.00 H new ATOM 735 N VAL A 49 -8.130 -7.448 1.890 1.00 0.00 N ATOM 736 CA VAL A 49 -9.193 -6.733 1.179 1.00 0.00 C ATOM 737 C VAL A 49 -10.504 -7.467 1.455 1.00 0.00 C ATOM 738 O VAL A 49 -10.468 -8.644 1.811 1.00 0.00 O ATOM 739 CB VAL A 49 -8.838 -6.602 -0.316 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.652 -7.954 -0.995 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.788 -5.718 -1.127 1.00 0.00 C ATOM 0 H VAL A 49 -8.303 -8.450 1.967 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.306 -5.708 1.531 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.879 -6.084 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.404 -7.802 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.844 -8.499 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.575 -8.529 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.458 -5.686 -2.165 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.797 -6.128 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.787 -4.709 -0.715 1.00 0.00 H new ATOM 751 N HIS A 50 -11.657 -6.800 1.351 1.00 0.00 N ATOM 752 CA HIS A 50 -12.967 -7.402 1.630 1.00 0.00 C ATOM 753 C HIS A 50 -13.058 -7.977 3.055 1.00 0.00 C ATOM 754 O HIS A 50 -13.846 -8.889 3.311 1.00 0.00 O ATOM 755 CB HIS A 50 -13.318 -8.465 0.569 1.00 0.00 C ATOM 756 CG HIS A 50 -13.171 -8.008 -0.859 1.00 0.00 C ATOM 757 ND1 HIS A 50 -13.953 -7.080 -1.509 1.00 0.00 N ATOM 758 CD2 HIS A 50 -12.240 -8.470 -1.747 1.00 0.00 C ATOM 759 CE1 HIS A 50 -13.495 -6.977 -2.770 1.00 0.00 C ATOM 760 NE2 HIS A 50 -12.470 -7.826 -2.966 1.00 0.00 N ATOM 0 H HIS A 50 -11.710 -5.821 1.069 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.707 -6.604 1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.681 -9.336 0.724 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.346 -8.790 0.727 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -14.737 -6.565 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.469 -9.198 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -13.894 -6.308 -3.518 1.00 0.00 H new ATOM 768 N GLY A 51 -12.237 -7.497 3.995 1.00 0.00 N ATOM 769 CA GLY A 51 -12.146 -8.070 5.332 1.00 0.00 C ATOM 770 C GLY A 51 -11.630 -9.511 5.324 1.00 0.00 C ATOM 771 O GLY A 51 -11.903 -10.261 6.266 1.00 0.00 O ATOM 0 H GLY A 51 -11.619 -6.700 3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.484 -7.455 5.942 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.129 -8.043 5.802 1.00 0.00 H new ATOM 775 N GLY A 52 -10.915 -9.935 4.284 1.00 0.00 N ATOM 776 CA GLY A 52 -10.232 -11.211 4.170 1.00 0.00 C ATOM 777 C GLY A 52 -8.745 -10.929 4.032 1.00 0.00 C ATOM 778 O GLY A 52 -8.320 -10.282 3.079 1.00 0.00 O ATOM 0 H GLY A 52 -10.793 -9.359 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.424 -11.827 5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.598 -11.765 3.305 1.00 0.00 H new ATOM 782 N ARG A 53 -7.960 -11.351 5.019 1.00 0.00 N ATOM 783 CA ARG A 53 -6.519 -11.535 4.875 1.00 0.00 C ATOM 784 C ARG A 53 -6.268 -12.759 3.994 1.00 0.00 C ATOM 785 O ARG A 53 -7.121 -13.637 3.874 1.00 0.00 O ATOM 786 CB ARG A 53 -5.869 -11.700 6.265 1.00 0.00 C ATOM 787 CG ARG A 53 -5.669 -10.345 6.950 1.00 0.00 C ATOM 788 CD ARG A 53 -5.106 -10.433 8.380 1.00 0.00 C ATOM 789 NE ARG A 53 -5.223 -9.139 9.073 1.00 0.00 N ATOM 790 CZ ARG A 53 -6.378 -8.512 9.316 1.00 0.00 C ATOM 791 NH1 ARG A 53 -7.533 -9.163 9.301 1.00 0.00 N ATOM 792 NH2 ARG A 53 -6.383 -7.209 9.516 1.00 0.00 N ATOM 0 H ARG A 53 -8.309 -11.577 5.950 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.070 -10.662 4.402 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.497 -12.336 6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.908 -12.203 6.162 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.994 -9.741 6.343 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.625 -9.822 6.980 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.643 -11.199 8.940 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.060 -10.738 8.345 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.363 -8.690 9.389 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.552 -10.163 9.101 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -8.402 -8.664 9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.509 -6.685 9.485 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.261 -6.725 9.702 1.00 0.00 H new ATOM 806 N GLY A 54 -5.082 -12.843 3.400 1.00 0.00 N ATOM 807 CA GLY A 54 -4.660 -13.940 2.548 1.00 0.00 C ATOM 808 C GLY A 54 -3.227 -13.717 2.070 1.00 0.00 C ATOM 809 O GLY A 54 -2.593 -12.751 2.498 1.00 0.00 O ATOM 0 H GLY A 54 -4.367 -12.123 3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.726 -14.881 3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.328 -14.022 1.691 1.00 0.00 H new ATOM 813 N TRP A 55 -2.725 -14.545 1.145 1.00 0.00 N ATOM 814 CA TRP A 55 -1.467 -14.393 0.399 1.00 0.00 C ATOM 815 C TRP A 55 -1.749 -14.223 -1.097 1.00 0.00 C ATOM 816 O TRP A 55 -2.695 -14.838 -1.601 1.00 0.00 O ATOM 817 CB TRP A 55 -0.567 -15.621 0.614 1.00 0.00 C ATOM 818 CG TRP A 55 0.164 -15.649 1.910 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.242 -16.277 3.034 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.383 -14.932 2.264 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.668 -16.047 4.043 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.660 -15.184 3.641 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.256 -14.044 1.595 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.722 -14.570 4.320 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.256 -13.369 2.287 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.502 -13.616 3.647 1.00 0.00 C ATOM 0 H TRP A 55 -3.220 -15.397 0.879 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.956 -13.504 0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.181 -16.519 0.541 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.160 -15.665 -0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -1.141 -16.868 3.128 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.613 -16.465 4.972 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.145 -13.888 0.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 2.937 -14.827 5.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.857 -12.638 1.766 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.281 -13.079 4.169 1.00 0.00 H new ATOM 837 N PHE A 56 -0.889 -13.491 -1.827 1.00 0.00 N ATOM 838 CA PHE A 56 -1.010 -13.397 -3.299 1.00 0.00 C ATOM 839 C PHE A 56 0.353 -13.230 -3.987 1.00 0.00 C ATOM 840 O PHE A 56 1.267 -12.719 -3.340 1.00 0.00 O ATOM 841 CB PHE A 56 -1.982 -12.267 -3.693 1.00 0.00 C ATOM 842 CG PHE A 56 -1.584 -10.855 -3.298 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.529 -10.181 -3.943 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.318 -10.185 -2.311 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.195 -8.865 -3.582 1.00 0.00 C ATOM 846 CE2 PHE A 56 -1.962 -8.888 -1.909 1.00 0.00 C ATOM 847 CZ PHE A 56 -0.925 -8.216 -2.578 1.00 0.00 C ATOM 0 H PHE A 56 -0.112 -12.961 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.421 -14.342 -3.653 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.114 -12.293 -4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.953 -12.484 -3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.028 -10.680 -4.722 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.167 -10.672 -1.854 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.620 -8.357 -4.076 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.481 -8.410 -1.091 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.690 -7.195 -2.317 1.00 0.00 H new ATOM 857 N PRO A 57 0.534 -13.621 -5.270 1.00 0.00 N ATOM 858 CA PRO A 57 1.731 -13.285 -6.036 1.00 0.00 C ATOM 859 C PRO A 57 1.724 -11.792 -6.358 1.00 0.00 C ATOM 860 O PRO A 57 0.817 -11.314 -7.044 1.00 0.00 O ATOM 861 CB PRO A 57 1.675 -14.090 -7.338 1.00 0.00 C ATOM 862 CG PRO A 57 0.384 -14.895 -7.288 1.00 0.00 C ATOM 863 CD PRO A 57 -0.420 -14.291 -6.143 1.00 0.00 C ATOM 0 HA PRO A 57 2.635 -13.518 -5.473 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.688 -13.429 -8.205 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.540 -14.747 -7.426 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.160 -14.826 -8.230 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.586 -15.952 -7.113 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.161 -13.586 -6.520 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.963 -15.065 -5.601 1.00 0.00 H new ATOM 871 N LYS A 58 2.716 -11.036 -5.889 1.00 0.00 N ATOM 872 CA LYS A 58 2.738 -9.587 -6.079 1.00 0.00 C ATOM 873 C LYS A 58 2.733 -9.145 -7.541 1.00 0.00 C ATOM 874 O LYS A 58 2.480 -7.971 -7.805 1.00 0.00 O ATOM 875 CB LYS A 58 3.951 -8.989 -5.359 1.00 0.00 C ATOM 876 CG LYS A 58 5.170 -8.895 -6.290 1.00 0.00 C ATOM 877 CD LYS A 58 6.496 -9.005 -5.579 1.00 0.00 C ATOM 878 CE LYS A 58 7.627 -8.919 -6.586 1.00 0.00 C ATOM 879 NZ LYS A 58 8.888 -9.483 -6.081 1.00 0.00 N ATOM 0 H LYS A 58 3.516 -11.404 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 58 1.809 -9.212 -5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.700 -7.996 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.200 -9.602 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.104 -9.685 -7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.134 -7.946 -6.824 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.591 -8.207 -4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.551 -9.949 -5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.338 -9.446 -7.495 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.785 -7.876 -6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.687 -9.071 -6.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.986 -9.263 -5.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.884 -10.515 -6.212 1.00 0.00 H new ATOM 893 N SER A 59 3.117 -9.999 -8.494 1.00 0.00 N ATOM 894 CA SER A 59 3.226 -9.545 -9.875 1.00 0.00 C ATOM 895 C SER A 59 1.846 -9.099 -10.387 1.00 0.00 C ATOM 896 O SER A 59 1.757 -8.241 -11.263 1.00 0.00 O ATOM 897 CB SER A 59 3.864 -10.606 -10.788 1.00 0.00 C ATOM 898 OG SER A 59 4.026 -11.859 -10.145 1.00 0.00 O ATOM 0 H SER A 59 3.351 -10.980 -8.339 1.00 0.00 H new ATOM 0 HA SER A 59 3.898 -8.687 -9.900 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.244 -10.736 -11.675 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.836 -10.249 -11.128 1.00 0.00 H new ATOM 0 HG SER A 59 4.433 -12.496 -10.768 1.00 0.00 H new ATOM 904 N TYR A 60 0.780 -9.642 -9.790 1.00 0.00 N ATOM 905 CA TYR A 60 -0.620 -9.370 -10.073 1.00 0.00 C ATOM 906 C TYR A 60 -1.068 -7.986 -9.582 1.00 0.00 C ATOM 907 O TYR A 60 -2.245 -7.654 -9.713 1.00 0.00 O ATOM 908 CB TYR A 60 -1.475 -10.469 -9.413 1.00 0.00 C ATOM 909 CG TYR A 60 -1.339 -11.847 -10.046 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.105 -12.523 -10.029 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.440 -12.457 -10.673 1.00 0.00 C ATOM 912 CE1 TYR A 60 0.069 -13.734 -10.711 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.276 -13.676 -11.353 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.000 -14.275 -11.451 1.00 0.00 C ATOM 915 OH TYR A 60 -0.784 -15.353 -12.255 1.00 0.00 O ATOM 0 H TYR A 60 0.888 -10.330 -9.045 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.753 -9.371 -11.155 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.202 -10.539 -8.360 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.522 -10.168 -9.452 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.723 -12.100 -9.480 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.412 -11.988 -10.632 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.017 -14.250 -10.670 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.131 -14.158 -11.804 1.00 0.00 H new ATOM 0 HH TYR A 60 -1.622 -15.605 -12.696 1.00 0.00 H new ATOM 925 N VAL A 61 -0.188 -7.180 -8.981 1.00 0.00 N ATOM 926 CA VAL A 61 -0.550 -5.910 -8.366 1.00 0.00 C ATOM 927 C VAL A 61 0.515 -4.855 -8.698 1.00 0.00 C ATOM 928 O VAL A 61 1.555 -5.163 -9.294 1.00 0.00 O ATOM 929 CB VAL A 61 -0.801 -6.101 -6.849 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.567 -7.389 -6.503 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.469 -6.128 -5.978 1.00 0.00 C ATOM 0 H VAL A 61 0.806 -7.398 -8.910 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.489 -5.539 -8.776 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.393 -5.215 -6.621 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.704 -7.452 -5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.541 -7.376 -6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.000 -8.253 -6.848 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.191 -6.266 -4.933 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.110 -6.951 -6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.007 -5.186 -6.089 1.00 0.00 H new ATOM 941 N LYS A 62 0.304 -3.605 -8.285 1.00 0.00 N ATOM 942 CA LYS A 62 1.372 -2.610 -8.187 1.00 0.00 C ATOM 943 C LYS A 62 1.212 -1.847 -6.877 1.00 0.00 C ATOM 944 O LYS A 62 0.083 -1.546 -6.488 1.00 0.00 O ATOM 945 CB LYS A 62 1.402 -1.697 -9.429 1.00 0.00 C ATOM 946 CG LYS A 62 0.109 -0.895 -9.646 1.00 0.00 C ATOM 947 CD LYS A 62 0.142 0.023 -10.874 1.00 0.00 C ATOM 948 CE LYS A 62 0.993 1.264 -10.579 1.00 0.00 C ATOM 949 NZ LYS A 62 0.702 2.385 -11.498 1.00 0.00 N ATOM 0 H LYS A 62 -0.613 -3.254 -8.009 1.00 0.00 H new ATOM 0 HA LYS A 62 2.345 -3.102 -8.171 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.237 -1.003 -9.337 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.591 -2.308 -10.312 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.725 -1.590 -9.747 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.085 -0.291 -8.759 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.552 -0.514 -11.729 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.871 0.322 -11.142 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.816 1.585 -9.553 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.048 1.002 -10.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.304 3.198 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.896 2.091 -12.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.298 2.656 -11.409 1.00 0.00 H new ATOM 963 N ILE A 63 2.316 -1.523 -6.205 1.00 0.00 N ATOM 964 CA ILE A 63 2.337 -0.593 -5.083 1.00 0.00 C ATOM 965 C ILE A 63 1.907 0.769 -5.590 1.00 0.00 C ATOM 966 O ILE A 63 2.318 1.201 -6.677 1.00 0.00 O ATOM 967 CB ILE A 63 3.760 -0.538 -4.468 1.00 0.00 C ATOM 968 CG1 ILE A 63 3.917 -1.682 -3.454 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.155 0.836 -3.885 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.099 -1.544 -2.479 1.00 0.00 C ATOM 0 H ILE A 63 3.234 -1.907 -6.430 1.00 0.00 H new ATOM 0 HA ILE A 63 1.652 -0.920 -4.300 1.00 0.00 H new ATOM 0 HB ILE A 63 4.471 -0.678 -5.282 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.997 -1.759 -2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.028 -2.618 -4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.164 0.782 -3.477 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.122 1.589 -4.673 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.458 1.109 -3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.119 -2.402 -1.808 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.032 -1.502 -3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.985 -0.630 -1.896 1.00 0.00 H new ATOM 982 N ILE A 64 1.144 1.453 -4.753 1.00 0.00 N ATOM 983 CA ILE A 64 0.548 2.735 -5.028 1.00 0.00 C ATOM 984 C ILE A 64 1.145 3.712 -4.001 1.00 0.00 C ATOM 985 O ILE A 64 1.449 3.306 -2.876 1.00 0.00 O ATOM 986 CB ILE A 64 -0.975 2.582 -4.924 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.488 1.300 -5.590 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.784 3.716 -5.539 1.00 0.00 C ATOM 989 CD1 ILE A 64 -1.496 1.308 -7.122 1.00 0.00 C ATOM 0 H ILE A 64 0.917 1.106 -3.821 1.00 0.00 H new ATOM 0 HA ILE A 64 0.754 3.118 -6.028 1.00 0.00 H new ATOM 0 HB ILE A 64 -1.126 2.572 -3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -0.874 0.465 -5.252 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.503 1.111 -5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.848 3.514 -5.414 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.532 4.653 -5.043 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.552 3.794 -6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.876 0.355 -7.489 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.136 2.115 -7.478 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.481 1.460 -7.490 1.00 0.00 H new ATOM 1001 N PRO A 65 1.401 4.967 -4.389 1.00 0.00 N ATOM 1002 CA PRO A 65 2.183 5.920 -3.611 1.00 0.00 C ATOM 1003 C PRO A 65 1.349 6.775 -2.645 1.00 0.00 C ATOM 1004 O PRO A 65 1.913 7.651 -1.987 1.00 0.00 O ATOM 1005 CB PRO A 65 2.862 6.787 -4.674 1.00 0.00 C ATOM 1006 CG PRO A 65 1.836 6.835 -5.804 1.00 0.00 C ATOM 1007 CD PRO A 65 1.128 5.484 -5.711 1.00 0.00 C ATOM 0 HA PRO A 65 2.882 5.404 -2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.088 7.784 -4.295 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.804 6.351 -5.006 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.138 7.662 -5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.315 6.970 -6.774 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.055 5.597 -5.870 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.494 4.801 -6.478 1.00 0.00 H new