USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 453 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: B 14 ASN : amide:sc= -15.8! C(o=-19!,f=-32!) USER MOD Set 1.2: B 17 THR OG1 : rot 160:sc= -3.47! USER MOD Set 2.1: A 10 CYS SG : rot 158:sc= -10.7! USER MOD Set 2.2: B 10 CYS SG : rot -20:sc= -10.7! USER MOD Set 3.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: B 12 TYR OH : rot 175:sc= -0.56 USER MOD Single : A 12 TYR OH : rot -165:sc= -0.561 USER MOD Single : A 14 ASN : amide:sc= -2.99 K(o=-3,f=-4.4!) USER MOD Single : A 17 THR OG1 : rot -150:sc= -5.06! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -1.65 F(o=-2.5,f=-1.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 151:sc= 0.0252 (180deg=-0.0263) USER MOD Single : B 1 LYS NZ :NH3+ -162:sc=-0.00876 (180deg=-0.164) USER MOD Single : B 8 LYS NZ :NH3+ -133:sc= -0.406 (180deg=-1.91!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -3.39! C(o=-5.7!,f=-3.4!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.722 3.899 -12.938 1.00 0.00 N ATOM 26 CA LEU A 2 7.987 3.896 -12.224 1.00 0.00 C ATOM 27 C LEU A 2 8.971 2.774 -12.649 1.00 0.00 C ATOM 28 O LEU A 2 8.628 1.799 -13.320 1.00 0.00 O ATOM 29 CB LEU A 2 7.726 3.887 -10.714 1.00 0.00 C ATOM 30 CG LEU A 2 7.359 2.553 -10.154 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.829 2.669 -8.779 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.321 1.951 -10.990 1.00 0.00 C ATOM 0 HA LEU A 2 8.502 4.816 -12.502 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.618 4.248 -10.202 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.925 4.592 -10.493 1.00 0.00 H new ATOM 0 HG LEU A 2 8.260 1.939 -10.136 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.572 1.679 -8.403 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.585 3.117 -8.134 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.938 3.297 -8.784 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.049 0.976 -10.586 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.443 2.597 -11.002 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.697 1.831 -12.006 1.00 0.00 H new ATOM 44 N PRO A 3 10.220 2.978 -12.224 1.00 0.00 N ATOM 45 CA PRO A 3 11.402 2.128 -12.464 1.00 0.00 C ATOM 46 C PRO A 3 11.221 0.656 -12.187 1.00 0.00 C ATOM 47 O PRO A 3 10.289 0.230 -11.511 1.00 0.00 O ATOM 48 CB PRO A 3 12.436 2.677 -11.502 1.00 0.00 C ATOM 49 CG PRO A 3 12.020 4.076 -11.253 1.00 0.00 C ATOM 50 CD PRO A 3 10.540 4.130 -11.431 1.00 0.00 C ATOM 0 HA PRO A 3 11.659 2.168 -13.522 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.460 2.101 -10.577 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.437 2.633 -11.931 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.299 4.388 -10.246 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.517 4.755 -11.946 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.026 4.103 -10.470 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.236 5.050 -11.930 1.00 0.00 H new ATOM 58 N PRO A 4 12.159 -0.135 -12.715 1.00 0.00 N ATOM 59 CA PRO A 4 12.205 -1.578 -12.559 1.00 0.00 C ATOM 60 C PRO A 4 12.154 -2.029 -11.139 1.00 0.00 C ATOM 61 O PRO A 4 12.563 -1.321 -10.214 1.00 0.00 O ATOM 62 CB PRO A 4 13.511 -1.915 -13.189 1.00 0.00 C ATOM 63 CG PRO A 4 13.611 -0.915 -14.232 1.00 0.00 C ATOM 64 CD PRO A 4 13.293 0.307 -13.526 1.00 0.00 C ATOM 0 HA PRO A 4 11.343 -2.072 -13.007 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.335 -1.848 -12.479 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.520 -2.927 -13.593 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.609 -0.883 -14.669 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.912 -1.107 -15.046 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.124 0.661 -12.916 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.026 1.118 -14.203 1.00 0.00 H new ATOM 72 N GLY A 5 11.621 -3.216 -10.982 1.00 0.00 N ATOM 73 CA GLY A 5 11.472 -3.786 -9.682 1.00 0.00 C ATOM 74 C GLY A 5 10.325 -3.170 -8.889 1.00 0.00 C ATOM 75 O GLY A 5 9.779 -3.816 -7.994 1.00 0.00 O ATOM 0 H GLY A 5 11.285 -3.801 -11.747 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.304 -4.859 -9.779 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.401 -3.657 -9.126 1.00 0.00 H new ATOM 79 N TRP A 6 9.952 -1.920 -9.214 1.00 0.00 N ATOM 80 CA TRP A 6 8.878 -1.237 -8.527 1.00 0.00 C ATOM 81 C TRP A 6 7.533 -1.809 -8.908 1.00 0.00 C ATOM 82 O TRP A 6 7.319 -2.242 -10.043 1.00 0.00 O ATOM 83 CB TRP A 6 8.840 0.240 -8.898 1.00 0.00 C ATOM 84 CG TRP A 6 9.731 1.140 -8.141 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.653 1.929 -8.685 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.742 1.411 -6.759 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.346 2.597 -7.719 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.785 2.301 -6.512 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.001 0.966 -5.713 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.084 2.743 -5.237 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.283 1.404 -4.465 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.305 2.268 -4.227 1.00 0.00 C ATOM 0 H TRP A 6 10.390 -1.372 -9.954 1.00 0.00 H new ATOM 0 HA TRP A 6 9.068 -1.367 -7.462 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.085 0.331 -9.956 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.816 0.594 -8.776 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.829 2.027 -9.746 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.145 3.212 -7.873 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.193 0.268 -5.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.895 3.431 -5.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.681 1.059 -3.637 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.503 2.585 -3.214 1.00 0.00 H new ATOM 103 N GLU A 7 6.615 -1.737 -7.972 1.00 0.00 N ATOM 104 CA GLU A 7 5.256 -2.170 -8.206 1.00 0.00 C ATOM 105 C GLU A 7 4.351 -1.597 -7.146 1.00 0.00 C ATOM 106 O GLU A 7 4.354 -2.037 -5.993 1.00 0.00 O ATOM 107 CB GLU A 7 5.115 -3.686 -8.262 1.00 0.00 C ATOM 108 CG GLU A 7 5.776 -4.430 -7.109 1.00 0.00 C ATOM 109 CD GLU A 7 5.189 -5.813 -6.899 1.00 0.00 C ATOM 110 OE1 GLU A 7 4.033 -5.904 -6.435 1.00 0.00 O ATOM 111 OE2 GLU A 7 5.885 -6.805 -7.198 1.00 0.00 O ATOM 0 H GLU A 7 6.787 -1.379 -7.032 1.00 0.00 H new ATOM 0 HA GLU A 7 4.963 -1.797 -9.187 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.055 -3.938 -8.279 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.542 -4.043 -9.199 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.845 -4.518 -7.303 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.665 -3.848 -6.194 1.00 0.00 H new ATOM 118 N LYS A 8 3.595 -0.595 -7.551 1.00 0.00 N ATOM 119 CA LYS A 8 2.678 0.081 -6.644 1.00 0.00 C ATOM 120 C LYS A 8 1.847 -0.960 -5.879 1.00 0.00 C ATOM 121 O LYS A 8 1.226 -1.832 -6.492 1.00 0.00 O ATOM 122 CB LYS A 8 1.711 1.016 -7.420 1.00 0.00 C ATOM 123 CG LYS A 8 1.041 2.057 -6.528 1.00 0.00 C ATOM 124 CD LYS A 8 0.028 2.888 -7.298 1.00 0.00 C ATOM 125 CE LYS A 8 -0.433 4.093 -6.490 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.449 5.342 -7.304 1.00 0.00 N ATOM 0 H LYS A 8 3.595 -0.228 -8.503 1.00 0.00 H new ATOM 0 HA LYS A 8 3.270 0.679 -5.952 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.263 1.525 -8.210 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.943 0.413 -7.905 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.545 1.558 -5.696 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.800 2.712 -6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.469 3.225 -8.236 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.832 2.270 -7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.432 3.904 -6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.227 4.228 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.769 6.137 -6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.509 5.538 -7.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.098 5.224 -8.108 1.00 0.00 H new ATOM 140 N ARG A 9 1.837 -0.873 -4.550 1.00 0.00 N ATOM 141 CA ARG A 9 1.080 -1.819 -3.724 1.00 0.00 C ATOM 142 C ARG A 9 0.294 -1.085 -2.644 1.00 0.00 C ATOM 143 O ARG A 9 0.792 -0.125 -2.061 1.00 0.00 O ATOM 144 CB ARG A 9 2.027 -2.834 -3.078 1.00 0.00 C ATOM 145 CG ARG A 9 2.450 -3.957 -4.012 1.00 0.00 C ATOM 146 CD ARG A 9 3.668 -4.697 -3.480 1.00 0.00 C ATOM 147 NE ARG A 9 3.519 -5.097 -2.120 1.00 0.00 N ATOM 148 CZ ARG A 9 3.018 -6.255 -1.747 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.399 -7.066 -2.603 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.148 -6.574 -0.502 1.00 0.00 N ATOM 0 H ARG A 9 2.341 -0.161 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 9 0.377 -2.346 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.917 -2.313 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.541 -3.265 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.624 -4.657 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.674 -3.547 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.850 -5.578 -4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.546 -4.057 -3.572 1.00 0.00 H new ATOM 0 HE ARG A 9 3.818 -4.447 -1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.302 -6.796 -3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.022 -7.957 -2.280 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.622 -5.939 0.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.777 -7.461 -0.161 1.00 0.00 H new ATOM 164 N CYS A 10 -0.937 -1.531 -2.379 1.00 0.00 N ATOM 165 CA CYS A 10 -1.766 -0.884 -1.360 1.00 0.00 C ATOM 166 C CYS A 10 -2.605 -1.877 -0.567 1.00 0.00 C ATOM 167 O CYS A 10 -3.475 -2.555 -1.117 1.00 0.00 O ATOM 168 CB CYS A 10 -2.689 0.161 -2.002 1.00 0.00 C ATOM 169 SG CYS A 10 -3.805 0.999 -0.832 1.00 0.00 S ATOM 0 H CYS A 10 -1.376 -2.324 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.080 -0.400 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.076 0.911 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.288 -0.325 -2.772 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.179 2.140 -1.330 1.00 0.00 H new ATOM 174 N PHE A 11 -2.359 -1.917 0.742 1.00 0.00 N ATOM 175 CA PHE A 11 -3.112 -2.780 1.638 1.00 0.00 C ATOM 176 C PHE A 11 -3.850 -1.931 2.670 1.00 0.00 C ATOM 177 O PHE A 11 -3.290 -0.973 3.210 1.00 0.00 O ATOM 178 CB PHE A 11 -2.203 -3.792 2.364 1.00 0.00 C ATOM 179 CG PHE A 11 -1.290 -3.177 3.393 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.771 -2.834 4.651 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.047 -2.951 3.108 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.936 -2.276 5.599 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.886 -2.394 4.055 1.00 0.00 C ATOM 184 CZ PHE A 11 0.394 -2.057 5.301 1.00 0.00 C ATOM 0 H PHE A 11 -1.641 -1.358 1.202 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.823 -3.342 1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.828 -4.540 2.851 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.597 -4.315 1.624 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.810 -3.006 4.890 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.438 -3.213 2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.323 -2.011 6.572 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.926 -2.222 3.821 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.049 -1.623 6.041 1.00 0.00 H new ATOM 194 N TYR A 12 -5.088 -2.300 2.968 1.00 0.00 N ATOM 195 CA TYR A 12 -5.861 -1.590 3.969 1.00 0.00 C ATOM 196 C TYR A 12 -5.527 -2.175 5.327 1.00 0.00 C ATOM 197 O TYR A 12 -5.461 -3.397 5.463 1.00 0.00 O ATOM 198 CB TYR A 12 -7.364 -1.713 3.699 1.00 0.00 C ATOM 199 CG TYR A 12 -7.848 -0.618 2.778 1.00 0.00 C ATOM 200 CD1 TYR A 12 -7.812 -0.777 1.397 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.323 0.584 3.274 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.232 0.202 0.552 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.740 1.568 2.440 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.701 1.389 1.072 1.00 0.00 C ATOM 205 OH TYR A 12 -9.127 2.396 0.234 1.00 0.00 O ATOM 0 H TYR A 12 -5.574 -3.083 2.532 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.608 -0.530 3.936 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.577 -2.685 3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.910 -1.666 4.641 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.440 -1.703 0.984 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.362 0.740 4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.198 0.051 -0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.105 2.498 2.849 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.196 3.234 0.738 1.00 0.00 H new ATOM 215 N PHE A 13 -5.326 -1.331 6.330 1.00 0.00 N ATOM 216 CA PHE A 13 -5.033 -1.836 7.667 1.00 0.00 C ATOM 217 C PHE A 13 -6.170 -1.497 8.576 1.00 0.00 C ATOM 218 O PHE A 13 -6.520 -0.329 8.748 1.00 0.00 O ATOM 219 CB PHE A 13 -3.737 -1.283 8.241 1.00 0.00 C ATOM 220 CG PHE A 13 -3.213 -2.133 9.366 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.527 -3.292 9.080 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.401 -1.782 10.701 1.00 0.00 C ATOM 223 CE1 PHE A 13 -2.025 -4.084 10.084 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.906 -2.567 11.715 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.208 -3.722 11.408 1.00 0.00 C ATOM 0 H PHE A 13 -5.359 -0.315 6.249 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.906 -2.916 7.587 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.987 -1.223 7.452 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.904 -0.268 8.601 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.381 -3.583 8.050 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.944 -0.880 10.943 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.488 -4.989 9.841 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.061 -2.284 12.746 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.807 -4.339 12.199 1.00 0.00 H new ATOM 235 N ASN A 14 -6.750 -2.526 9.155 1.00 0.00 N ATOM 236 CA ASN A 14 -7.857 -2.338 10.037 1.00 0.00 C ATOM 237 C ASN A 14 -7.344 -2.389 11.453 1.00 0.00 C ATOM 238 O ASN A 14 -7.512 -3.393 12.118 1.00 0.00 O ATOM 239 CB ASN A 14 -8.932 -3.411 9.824 1.00 0.00 C ATOM 240 CG ASN A 14 -10.322 -2.933 10.209 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.494 -1.814 10.690 1.00 0.00 O ATOM 242 ND2 ASN A 14 -11.324 -3.782 10.002 1.00 0.00 N ATOM 0 H ASN A 14 -6.466 -3.497 9.024 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.320 -1.373 9.833 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.934 -3.715 8.777 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.680 -4.294 10.412 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.278 -3.514 10.244 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.139 -4.701 9.601 1.00 0.00 H new ATOM 249 N ARG A 15 -6.674 -1.324 11.885 1.00 0.00 N ATOM 250 CA ARG A 15 -6.079 -1.274 13.218 1.00 0.00 C ATOM 251 C ARG A 15 -7.007 -1.825 14.315 1.00 0.00 C ATOM 252 O ARG A 15 -6.512 -2.252 15.361 1.00 0.00 O ATOM 253 CB ARG A 15 -5.542 0.129 13.538 1.00 0.00 C ATOM 254 CG ARG A 15 -5.721 0.564 14.985 1.00 0.00 C ATOM 255 CD ARG A 15 -4.630 1.541 15.421 1.00 0.00 C ATOM 256 NE ARG A 15 -4.544 2.714 14.549 1.00 0.00 N ATOM 257 CZ ARG A 15 -3.677 2.844 13.538 1.00 0.00 C ATOM 258 NH1 ARG A 15 -2.815 1.870 13.249 1.00 0.00 N ATOM 259 NH2 ARG A 15 -3.672 3.957 12.812 1.00 0.00 N ATOM 0 H ARG A 15 -6.529 -0.481 11.329 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.223 -1.949 13.207 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.481 0.162 13.292 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.042 0.851 12.892 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.698 1.032 15.106 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.705 -0.312 15.633 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.826 1.866 16.443 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.669 1.027 15.428 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.189 3.485 14.724 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.811 1.012 13.801 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.159 1.982 12.476 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.328 4.709 13.026 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.013 4.060 12.041 1.00 0.00 H new ATOM 273 N ILE A 16 -8.329 -1.915 14.070 1.00 0.00 N ATOM 274 CA ILE A 16 -9.206 -2.506 15.016 1.00 0.00 C ATOM 275 C ILE A 16 -8.850 -3.965 15.137 1.00 0.00 C ATOM 276 O ILE A 16 -8.594 -4.500 16.217 1.00 0.00 O ATOM 277 CB ILE A 16 -10.618 -2.401 14.532 1.00 0.00 C ATOM 278 CG1 ILE A 16 -11.135 -0.980 14.701 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.412 -3.396 15.309 1.00 0.00 C ATOM 280 CD1 ILE A 16 -10.193 0.015 15.359 1.00 0.00 C ATOM 0 H ILE A 16 -8.781 -1.578 13.220 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.112 -1.998 15.976 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.698 -2.620 13.467 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.402 -0.596 13.717 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -12.053 -1.019 15.288 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.454 -3.358 14.991 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.015 -4.396 15.133 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -11.348 -3.162 16.372 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.678 0.989 15.421 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.942 -0.330 16.362 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.282 0.100 14.767 1.00 0.00 H new ATOM 292 N THR A 17 -8.802 -4.565 13.965 1.00 0.00 N ATOM 293 CA THR A 17 -8.443 -5.937 13.786 1.00 0.00 C ATOM 294 C THR A 17 -6.970 -6.037 13.489 1.00 0.00 C ATOM 295 O THR A 17 -6.469 -7.106 13.138 1.00 0.00 O ATOM 296 CB THR A 17 -9.297 -6.493 12.669 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.846 -6.054 11.399 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.718 -6.053 12.875 1.00 0.00 C ATOM 0 H THR A 17 -9.020 -4.087 13.091 1.00 0.00 H new ATOM 0 HA THR A 17 -8.623 -6.522 14.688 1.00 0.00 H new ATOM 0 HB THR A 17 -9.226 -7.580 12.691 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.606 -6.001 10.783 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.341 -6.450 12.074 1.00 0.00 H new ATOM 0 HG22 THR A 17 -11.079 -6.425 13.834 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.766 -4.964 12.867 1.00 0.00 H new ATOM 306 N GLY A 18 -6.314 -4.864 13.586 1.00 0.00 N ATOM 307 CA GLY A 18 -4.915 -4.705 13.248 1.00 0.00 C ATOM 308 C GLY A 18 -4.513 -5.668 12.162 1.00 0.00 C ATOM 309 O GLY A 18 -3.388 -6.170 12.134 1.00 0.00 O ATOM 0 H GLY A 18 -6.758 -4.003 13.905 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.730 -3.682 12.920 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.301 -4.872 14.133 1.00 0.00 H new ATOM 313 N LYS A 19 -5.475 -5.943 11.278 1.00 0.00 N ATOM 314 CA LYS A 19 -5.275 -6.861 10.193 1.00 0.00 C ATOM 315 C LYS A 19 -5.186 -6.119 8.876 1.00 0.00 C ATOM 316 O LYS A 19 -5.566 -4.952 8.777 1.00 0.00 O ATOM 317 CB LYS A 19 -6.373 -7.917 10.193 1.00 0.00 C ATOM 318 CG LYS A 19 -7.491 -7.610 9.239 1.00 0.00 C ATOM 319 CD LYS A 19 -8.096 -8.872 8.644 1.00 0.00 C ATOM 320 CE LYS A 19 -7.415 -9.256 7.339 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.472 -10.724 7.091 1.00 0.00 N ATOM 0 H LYS A 19 -6.406 -5.528 11.308 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.325 -7.378 10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.939 -8.883 9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.779 -8.009 11.200 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.266 -7.047 9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.118 -6.974 8.436 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.006 -9.691 9.357 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.161 -8.718 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.892 -8.730 6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.374 -8.933 7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.997 -10.943 6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.994 -11.226 7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.465 -11.029 7.041 1.00 0.00 H new ATOM 335 N ARG A 20 -4.635 -6.788 7.880 1.00 0.00 N ATOM 336 CA ARG A 20 -4.443 -6.170 6.582 1.00 0.00 C ATOM 337 C ARG A 20 -5.146 -6.874 5.440 1.00 0.00 C ATOM 338 O ARG A 20 -5.269 -8.100 5.403 1.00 0.00 O ATOM 339 CB ARG A 20 -2.952 -6.069 6.277 1.00 0.00 C ATOM 340 CG ARG A 20 -2.304 -7.395 5.901 1.00 0.00 C ATOM 341 CD ARG A 20 -0.883 -7.487 6.437 1.00 0.00 C ATOM 342 NE ARG A 20 -0.098 -8.510 5.747 1.00 0.00 N ATOM 343 CZ ARG A 20 0.075 -9.759 6.195 1.00 0.00 C ATOM 344 NH1 ARG A 20 -0.493 -10.159 7.331 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.818 -10.613 5.499 1.00 0.00 N ATOM 0 H ARG A 20 -4.314 -7.754 7.944 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.899 -5.183 6.653 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.806 -5.361 5.461 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.440 -5.661 7.149 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.899 -8.218 6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.294 -7.503 4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.392 -6.520 6.328 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.912 -7.712 7.503 1.00 0.00 H new ATOM 0 HE ARG A 20 0.347 -8.254 4.866 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.067 -9.511 7.870 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.354 -11.114 7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.254 -10.316 4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.952 -11.566 5.838 1.00 0.00 H new ATOM 359 N GLN A 21 -5.578 -6.049 4.496 1.00 0.00 N ATOM 360 CA GLN A 21 -6.251 -6.493 3.301 1.00 0.00 C ATOM 361 C GLN A 21 -5.595 -5.850 2.086 1.00 0.00 C ATOM 362 O GLN A 21 -4.949 -4.816 2.210 1.00 0.00 O ATOM 363 CB GLN A 21 -7.679 -6.008 3.311 1.00 0.00 C ATOM 364 CG GLN A 21 -8.352 -5.995 4.642 1.00 0.00 C ATOM 365 CD GLN A 21 -9.770 -6.492 4.605 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.596 -5.823 3.827 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -10.121 -7.467 5.270 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.465 -5.037 4.548 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.200 -7.581 3.262 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.702 -4.997 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -8.261 -6.637 2.637 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.778 -6.610 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.342 -4.978 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.444 -7.953 5.858 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.088 -7.788 5.232 1.00 0.00 H new ATOM 376 N PHE A 22 -5.846 -6.395 0.910 1.00 0.00 N ATOM 377 CA PHE A 22 -5.362 -5.784 -0.326 1.00 0.00 C ATOM 378 C PHE A 22 -6.578 -5.163 -1.023 1.00 0.00 C ATOM 379 O PHE A 22 -6.694 -5.144 -2.250 1.00 0.00 O ATOM 380 CB PHE A 22 -4.695 -6.824 -1.215 1.00 0.00 C ATOM 381 CG PHE A 22 -3.202 -6.870 -1.055 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.622 -6.664 0.186 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.375 -7.107 -2.140 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.258 -6.694 0.339 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.010 -7.139 -1.990 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.455 -6.932 -0.750 1.00 0.00 C ATOM 0 H PHE A 22 -6.379 -7.255 0.779 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.611 -5.022 -0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.109 -7.806 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.936 -6.611 -2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.251 -6.477 1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.808 -7.269 -3.116 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.818 -6.531 1.312 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.375 -7.326 -2.843 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.618 -6.957 -0.631 1.00 0.00 H new ATOM 396 N GLU A 23 -7.510 -4.729 -0.173 1.00 0.00 N ATOM 397 CA GLU A 23 -8.789 -4.174 -0.559 1.00 0.00 C ATOM 398 C GLU A 23 -9.243 -3.068 0.327 1.00 0.00 C ATOM 399 O GLU A 23 -8.962 -3.062 1.520 1.00 0.00 O ATOM 400 CB GLU A 23 -9.840 -5.266 -0.402 1.00 0.00 C ATOM 401 CG GLU A 23 -11.034 -4.848 0.465 1.00 0.00 C ATOM 402 CD GLU A 23 -12.058 -5.954 0.656 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.297 -6.722 -0.302 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.629 -6.048 1.762 1.00 0.00 O ATOM 0 H GLU A 23 -7.381 -4.760 0.838 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.672 -3.798 -1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.202 -5.555 -1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.373 -6.148 0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.670 -4.528 1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.521 -3.987 0.008 1.00 0.00 H new ATOM 411 N ARG A 24 -10.094 -2.245 -0.264 1.00 0.00 N ATOM 412 CA ARG A 24 -10.782 -1.210 0.445 1.00 0.00 C ATOM 413 C ARG A 24 -11.993 -1.885 1.060 1.00 0.00 C ATOM 414 O ARG A 24 -12.950 -2.251 0.374 1.00 0.00 O ATOM 415 CB ARG A 24 -11.140 -0.085 -0.493 1.00 0.00 C ATOM 416 CG ARG A 24 -11.989 0.964 0.149 1.00 0.00 C ATOM 417 CD ARG A 24 -12.011 2.223 -0.693 1.00 0.00 C ATOM 418 NE ARG A 24 -11.886 3.434 0.110 1.00 0.00 N ATOM 419 CZ ARG A 24 -12.851 3.927 0.892 1.00 0.00 C ATOM 420 NH1 ARG A 24 -14.027 3.311 0.990 1.00 0.00 N ATOM 421 NH2 ARG A 24 -12.638 5.043 1.579 1.00 0.00 N ATOM 0 H ARG A 24 -10.320 -2.287 -1.258 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.175 -0.748 1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.225 0.375 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.667 -0.493 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.004 0.589 0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.605 1.192 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.198 2.186 -1.418 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.941 2.261 -1.260 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.001 3.940 0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.199 2.453 0.465 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.756 3.696 1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.740 5.521 1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.372 5.422 2.177 1.00 0.00 H new ATOM 435 N PRO A 25 -11.912 -2.104 2.368 1.00 0.00 N ATOM 436 CA PRO A 25 -12.939 -2.799 3.147 1.00 0.00 C ATOM 437 C PRO A 25 -14.251 -2.083 3.187 1.00 0.00 C ATOM 438 O PRO A 25 -14.324 -0.857 3.069 1.00 0.00 O ATOM 439 CB PRO A 25 -12.354 -2.890 4.525 1.00 0.00 C ATOM 440 CG PRO A 25 -10.910 -2.600 4.374 1.00 0.00 C ATOM 441 CD PRO A 25 -10.782 -1.693 3.198 1.00 0.00 C ATOM 0 HA PRO A 25 -13.171 -3.765 2.699 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.827 -2.175 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.511 -3.881 4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.513 -2.128 5.273 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.344 -3.518 4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.847 -0.643 3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.830 -1.825 2.684 1.00 0.00 H new ATOM 449 N SER A 26 -15.289 -2.872 3.357 1.00 0.00 N ATOM 450 CA SER A 26 -16.608 -2.359 3.417 1.00 0.00 C ATOM 451 C SER A 26 -16.896 -1.715 4.729 1.00 0.00 C ATOM 452 O SER A 26 -16.447 -2.125 5.801 1.00 0.00 O ATOM 453 CB SER A 26 -17.647 -3.386 3.135 1.00 0.00 C ATOM 454 OG SER A 26 -17.509 -3.932 1.835 1.00 0.00 O ATOM 0 H SER A 26 -15.225 -3.885 3.456 1.00 0.00 H new ATOM 0 HA SER A 26 -16.656 -1.607 2.630 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.578 -4.185 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.636 -2.940 3.239 1.00 0.00 H new ATOM 0 HG SER A 26 -18.207 -4.604 1.686 1.00 0.00 H new ATOM 460 N ASP A 27 -17.656 -0.688 4.567 1.00 0.00 N ATOM 461 CA ASP A 27 -18.108 0.175 5.614 1.00 0.00 C ATOM 462 C ASP A 27 -18.729 -0.587 6.791 1.00 0.00 C ATOM 463 O ASP A 27 -18.490 -0.179 7.947 1.00 0.00 O ATOM 464 CB ASP A 27 -19.068 1.166 4.996 1.00 0.00 C ATOM 465 CG ASP A 27 -20.490 1.074 5.525 1.00 0.00 C ATOM 466 OD1 ASP A 27 -20.793 1.746 6.533 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.298 0.330 4.930 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.448 -1.581 6.547 1.00 0.00 O ATOM 0 H ASP A 27 -18.001 -0.408 3.649 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.258 0.697 6.052 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -18.693 2.174 5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.084 1.014 3.917 1.00 0.00 H new ATOM 474 N LYS B 1 -16.579 6.951 3.385 1.00 0.00 N ATOM 475 CA LYS B 1 -15.171 6.747 3.828 1.00 0.00 C ATOM 476 C LYS B 1 -14.977 5.369 4.464 1.00 0.00 C ATOM 477 O LYS B 1 -15.949 4.676 4.774 1.00 0.00 O ATOM 478 CB LYS B 1 -14.799 7.849 4.828 1.00 0.00 C ATOM 479 CG LYS B 1 -15.667 7.870 6.079 1.00 0.00 C ATOM 480 CD LYS B 1 -16.600 9.072 6.094 1.00 0.00 C ATOM 481 CE LYS B 1 -17.877 8.782 6.856 1.00 0.00 C ATOM 482 NZ LYS B 1 -18.773 7.846 6.119 1.00 0.00 N ATOM 0 H1 LYS B 1 -16.812 7.964 3.425 1.00 0.00 H new ATOM 0 H2 LYS B 1 -16.689 6.609 2.409 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.220 6.423 4.011 1.00 0.00 H new ATOM 0 HA LYS B 1 -14.519 6.798 2.956 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.758 7.721 5.123 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -14.873 8.816 4.331 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -16.254 6.953 6.131 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -15.031 7.892 6.964 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -16.091 9.922 6.548 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -16.844 9.356 5.070 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -17.629 8.355 7.828 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -18.406 9.716 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -19.736 7.910 6.507 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -18.788 8.101 5.111 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -18.421 6.873 6.225 1.00 0.00 H new ATOM 498 N LEU B 2 -13.713 4.980 4.650 1.00 0.00 N ATOM 499 CA LEU B 2 -13.370 3.698 5.240 1.00 0.00 C ATOM 500 C LEU B 2 -14.065 3.418 6.564 1.00 0.00 C ATOM 501 O LEU B 2 -14.339 4.319 7.359 1.00 0.00 O ATOM 502 CB LEU B 2 -11.897 3.657 5.530 1.00 0.00 C ATOM 503 CG LEU B 2 -10.976 3.370 4.364 1.00 0.00 C ATOM 504 CD1 LEU B 2 -9.562 3.495 4.850 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.206 1.983 3.815 1.00 0.00 C ATOM 0 H LEU B 2 -12.906 5.548 4.394 1.00 0.00 H new ATOM 0 HA LEU B 2 -13.689 2.953 4.511 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -11.610 4.616 5.961 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -11.723 2.899 6.294 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.175 4.080 3.561 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -8.875 3.293 4.028 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -9.394 4.505 5.223 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.388 2.778 5.652 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.530 1.806 2.978 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.017 1.247 4.596 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.237 1.893 3.473 1.00 0.00 H new ATOM 517 N PRO B 3 -14.264 2.123 6.830 1.00 0.00 N ATOM 518 CA PRO B 3 -14.826 1.616 8.080 1.00 0.00 C ATOM 519 C PRO B 3 -13.861 1.851 9.214 1.00 0.00 C ATOM 520 O PRO B 3 -12.667 2.060 8.996 1.00 0.00 O ATOM 521 CB PRO B 3 -14.989 0.124 7.852 1.00 0.00 C ATOM 522 CG PRO B 3 -14.802 -0.046 6.389 1.00 0.00 C ATOM 523 CD PRO B 3 -13.878 1.035 5.949 1.00 0.00 C ATOM 0 HA PRO B 3 -15.764 2.107 8.339 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.252 -0.447 8.416 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.972 -0.222 8.170 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.385 -1.028 6.163 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.756 0.023 5.866 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.832 0.757 6.075 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.016 1.290 4.898 1.00 0.00 H new ATOM 531 N PRO B 4 -14.360 1.829 10.435 1.00 0.00 N ATOM 532 CA PRO B 4 -13.564 2.041 11.624 1.00 0.00 C ATOM 533 C PRO B 4 -12.292 1.251 11.666 1.00 0.00 C ATOM 534 O PRO B 4 -12.213 0.113 11.200 1.00 0.00 O ATOM 535 CB PRO B 4 -14.514 1.646 12.691 1.00 0.00 C ATOM 536 CG PRO B 4 -15.778 2.120 12.151 1.00 0.00 C ATOM 537 CD PRO B 4 -15.758 1.607 10.794 1.00 0.00 C ATOM 0 HA PRO B 4 -13.192 3.063 11.704 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.518 0.569 12.857 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -14.275 2.115 13.646 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.628 1.738 12.716 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.845 3.208 12.172 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -16.034 0.554 10.747 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.443 2.146 10.139 1.00 0.00 H new ATOM 545 N GLY B 5 -11.299 1.894 12.240 1.00 0.00 N ATOM 546 CA GLY B 5 -9.998 1.309 12.376 1.00 0.00 C ATOM 547 C GLY B 5 -9.256 1.063 11.057 1.00 0.00 C ATOM 548 O GLY B 5 -8.107 0.634 11.087 1.00 0.00 O ATOM 0 H GLY B 5 -11.378 2.836 12.623 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.388 1.959 13.003 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -10.096 0.360 12.902 1.00 0.00 H new ATOM 552 N TRP B 6 -9.890 1.314 9.900 1.00 0.00 N ATOM 553 CA TRP B 6 -9.237 1.075 8.616 1.00 0.00 C ATOM 554 C TRP B 6 -8.446 2.275 8.134 1.00 0.00 C ATOM 555 O TRP B 6 -8.785 3.426 8.417 1.00 0.00 O ATOM 556 CB TRP B 6 -10.267 0.754 7.542 1.00 0.00 C ATOM 557 CG TRP B 6 -10.663 -0.659 7.427 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.916 -1.095 7.487 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.860 -1.788 7.181 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.972 -2.444 7.387 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.711 -2.904 7.176 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.512 -1.983 6.980 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -10.230 -4.187 6.973 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -8.043 -3.247 6.777 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.884 -4.326 6.776 1.00 0.00 C ATOM 0 H TRP B 6 -10.841 1.677 9.833 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.559 0.237 8.778 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.161 1.346 7.736 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.872 1.079 6.580 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.779 -0.456 7.601 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.814 -3.015 7.458 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.833 -1.143 6.983 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.890 -5.042 6.970 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.986 -3.399 6.614 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.475 -5.312 6.616 1.00 0.00 H new ATOM 576 N GLU B 7 -7.423 1.980 7.351 1.00 0.00 N ATOM 577 CA GLU B 7 -6.592 3.004 6.745 1.00 0.00 C ATOM 578 C GLU B 7 -5.937 2.458 5.481 1.00 0.00 C ATOM 579 O GLU B 7 -5.288 1.410 5.506 1.00 0.00 O ATOM 580 CB GLU B 7 -5.537 3.526 7.733 1.00 0.00 C ATOM 581 CG GLU B 7 -4.489 2.493 8.136 1.00 0.00 C ATOM 582 CD GLU B 7 -3.334 3.098 8.911 1.00 0.00 C ATOM 583 OE1 GLU B 7 -2.624 3.958 8.348 1.00 0.00 O ATOM 584 OE2 GLU B 7 -3.136 2.708 10.081 1.00 0.00 O ATOM 0 H GLU B 7 -7.146 1.026 7.118 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.226 3.849 6.475 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.033 4.384 7.288 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.042 3.883 8.630 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -4.962 1.720 8.742 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.104 2.005 7.241 1.00 0.00 H new ATOM 591 N LYS B 8 -6.122 3.170 4.374 1.00 0.00 N ATOM 592 CA LYS B 8 -5.559 2.752 3.099 1.00 0.00 C ATOM 593 C LYS B 8 -4.077 3.133 3.044 1.00 0.00 C ATOM 594 O LYS B 8 -3.720 4.290 3.273 1.00 0.00 O ATOM 595 CB LYS B 8 -6.312 3.428 1.921 1.00 0.00 C ATOM 596 CG LYS B 8 -5.955 2.848 0.554 1.00 0.00 C ATOM 597 CD LYS B 8 -6.499 3.710 -0.576 1.00 0.00 C ATOM 598 CE LYS B 8 -5.667 4.970 -0.775 1.00 0.00 C ATOM 599 NZ LYS B 8 -6.192 6.122 0.014 1.00 0.00 N ATOM 0 H LYS B 8 -6.657 4.038 4.336 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.666 1.671 3.008 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.385 3.326 2.081 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.089 4.495 1.923 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -4.872 2.768 0.463 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.357 1.839 0.469 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -6.511 3.133 -1.500 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.531 3.986 -0.359 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -4.636 4.772 -0.483 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -5.655 5.232 -1.833 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -6.241 6.965 -0.593 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -7.143 5.895 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -5.559 6.310 0.817 1.00 0.00 H new ATOM 613 N ARG B 9 -3.222 2.158 2.745 1.00 0.00 N ATOM 614 CA ARG B 9 -1.780 2.397 2.667 1.00 0.00 C ATOM 615 C ARG B 9 -1.214 1.874 1.349 1.00 0.00 C ATOM 616 O ARG B 9 -1.026 0.668 1.186 1.00 0.00 O ATOM 617 CB ARG B 9 -1.067 1.729 3.848 1.00 0.00 C ATOM 618 CG ARG B 9 -1.573 2.186 5.209 1.00 0.00 C ATOM 619 CD ARG B 9 -0.441 2.700 6.085 1.00 0.00 C ATOM 620 NE ARG B 9 0.644 1.782 6.177 1.00 0.00 N ATOM 621 CZ ARG B 9 0.744 0.854 7.104 1.00 0.00 C ATOM 622 NH1 ARG B 9 -0.277 0.532 7.896 1.00 0.00 N ATOM 623 NH2 ARG B 9 1.884 0.256 7.206 1.00 0.00 N ATOM 0 H ARG B 9 -3.500 1.196 2.553 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.610 3.473 2.712 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.188 0.649 3.770 1.00 0.00 H new ATOM 0 HB3 ARG B 9 0.001 1.936 3.780 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.316 2.972 5.076 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.073 1.356 5.709 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.078 3.646 5.684 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -0.825 2.904 7.085 1.00 0.00 H new ATOM 0 HE ARG B 9 1.388 1.848 5.482 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.172 1.010 7.794 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -0.164 -0.193 8.605 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.651 0.512 6.585 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.017 -0.472 7.908 1.00 0.00 H new ATOM 637 N CYS B 10 -0.953 2.786 0.408 1.00 0.00 N ATOM 638 CA CYS B 10 -0.417 2.402 -0.901 1.00 0.00 C ATOM 639 C CYS B 10 1.060 2.755 -1.037 1.00 0.00 C ATOM 640 O CYS B 10 1.411 3.846 -1.492 1.00 0.00 O ATOM 641 CB CYS B 10 -1.224 3.049 -2.033 1.00 0.00 C ATOM 642 SG CYS B 10 -3.007 3.208 -1.680 1.00 0.00 S ATOM 0 H CYS B 10 -1.103 3.788 0.527 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.508 1.319 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.815 4.039 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -1.095 2.458 -2.940 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.339 2.374 -0.739 1.00 0.00 H new ATOM 647 N PHE B 11 1.923 1.809 -0.663 1.00 0.00 N ATOM 648 CA PHE B 11 3.362 2.004 -0.767 1.00 0.00 C ATOM 649 C PHE B 11 3.917 1.262 -1.986 1.00 0.00 C ATOM 650 O PHE B 11 3.587 0.097 -2.221 1.00 0.00 O ATOM 651 CB PHE B 11 4.091 1.519 0.502 1.00 0.00 C ATOM 652 CG PHE B 11 4.140 0.023 0.639 1.00 0.00 C ATOM 653 CD1 PHE B 11 5.116 -0.709 -0.034 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.222 -0.656 1.436 1.00 0.00 C ATOM 655 CE1 PHE B 11 5.175 -2.092 0.084 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.276 -2.039 1.557 1.00 0.00 C ATOM 657 CZ PHE B 11 4.253 -2.758 0.880 1.00 0.00 C ATOM 0 H PHE B 11 1.647 0.902 -0.286 1.00 0.00 H new ATOM 0 HA PHE B 11 3.538 3.074 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.109 1.907 0.496 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.595 1.939 1.377 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.835 -0.195 -0.655 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.461 -0.102 1.965 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.937 -2.648 -0.443 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.558 -2.555 2.177 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.295 -3.833 0.973 1.00 0.00 H new ATOM 667 N TYR B 12 4.790 1.926 -2.727 1.00 0.00 N ATOM 668 CA TYR B 12 5.438 1.325 -3.881 1.00 0.00 C ATOM 669 C TYR B 12 6.567 0.437 -3.385 1.00 0.00 C ATOM 670 O TYR B 12 7.219 0.774 -2.396 1.00 0.00 O ATOM 671 CB TYR B 12 6.016 2.401 -4.804 1.00 0.00 C ATOM 672 CG TYR B 12 5.060 2.787 -5.911 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.030 2.076 -7.096 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.208 3.886 -5.794 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.211 2.431 -8.130 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.367 4.256 -6.818 1.00 0.00 C ATOM 677 CZ TYR B 12 3.367 3.526 -8.001 1.00 0.00 C ATOM 678 OH TYR B 12 2.541 3.894 -9.040 1.00 0.00 O ATOM 0 H TYR B 12 5.068 2.891 -2.547 1.00 0.00 H new ATOM 0 HA TYR B 12 4.705 0.747 -4.443 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.263 3.285 -4.216 1.00 0.00 H new ATOM 0 HB3 TYR B 12 6.946 2.039 -5.241 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.673 1.215 -7.208 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.209 4.459 -4.879 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.220 1.861 -9.047 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.712 5.107 -6.704 1.00 0.00 H new ATOM 0 HH TYR B 12 1.961 4.630 -8.752 1.00 0.00 H new ATOM 688 N PHE B 13 6.816 -0.677 -4.057 1.00 0.00 N ATOM 689 CA PHE B 13 7.909 -1.563 -3.652 1.00 0.00 C ATOM 690 C PHE B 13 8.762 -1.919 -4.844 1.00 0.00 C ATOM 691 O PHE B 13 8.303 -2.589 -5.771 1.00 0.00 O ATOM 692 CB PHE B 13 7.403 -2.848 -3.018 1.00 0.00 C ATOM 693 CG PHE B 13 8.463 -3.529 -2.200 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.615 -3.199 -0.865 1.00 0.00 C ATOM 695 CD2 PHE B 13 9.296 -4.512 -2.749 1.00 0.00 C ATOM 696 CE1 PHE B 13 9.570 -3.819 -0.084 1.00 0.00 C ATOM 697 CE2 PHE B 13 10.247 -5.147 -1.975 1.00 0.00 C ATOM 698 CZ PHE B 13 10.390 -4.801 -0.635 1.00 0.00 C ATOM 0 H PHE B 13 6.289 -0.990 -4.872 1.00 0.00 H new ATOM 0 HA PHE B 13 8.495 -1.020 -2.911 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.544 -2.626 -2.385 1.00 0.00 H new ATOM 0 HB3 PHE B 13 7.057 -3.525 -3.799 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.977 -2.445 -0.427 1.00 0.00 H new ATOM 0 HD2 PHE B 13 9.193 -4.777 -3.791 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.681 -3.543 0.954 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.877 -5.909 -2.408 1.00 0.00 H new ATOM 0 HZ PHE B 13 11.134 -5.292 -0.025 1.00 0.00 H new ATOM 708 N ASN B 14 10.013 -1.499 -4.802 1.00 0.00 N ATOM 709 CA ASN B 14 10.930 -1.804 -5.863 1.00 0.00 C ATOM 710 C ASN B 14 11.741 -2.999 -5.455 1.00 0.00 C ATOM 711 O ASN B 14 12.807 -2.838 -4.885 1.00 0.00 O ATOM 712 CB ASN B 14 11.880 -0.653 -6.199 1.00 0.00 C ATOM 713 CG ASN B 14 12.388 0.113 -5.010 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.943 -0.094 -3.900 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.320 1.029 -5.256 1.00 0.00 N ATOM 0 H ASN B 14 10.409 -0.947 -4.041 1.00 0.00 H new ATOM 0 HA ASN B 14 10.339 -1.995 -6.759 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.733 -1.053 -6.747 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.368 0.039 -6.867 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.693 1.595 -4.494 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.662 1.166 -6.207 1.00 0.00 H new ATOM 722 N ARG B 15 11.225 -4.189 -5.708 1.00 0.00 N ATOM 723 CA ARG B 15 11.907 -5.406 -5.314 1.00 0.00 C ATOM 724 C ARG B 15 13.383 -5.440 -5.754 1.00 0.00 C ATOM 725 O ARG B 15 14.147 -6.256 -5.233 1.00 0.00 O ATOM 726 CB ARG B 15 11.123 -6.636 -5.773 1.00 0.00 C ATOM 727 CG ARG B 15 11.966 -7.884 -5.934 1.00 0.00 C ATOM 728 CD ARG B 15 11.171 -9.023 -6.565 1.00 0.00 C ATOM 729 NE ARG B 15 9.943 -9.320 -5.826 1.00 0.00 N ATOM 730 CZ ARG B 15 8.741 -8.816 -6.129 1.00 0.00 C ATOM 731 NH1 ARG B 15 8.593 -7.985 -7.158 1.00 0.00 N ATOM 732 NH2 ARG B 15 7.682 -9.147 -5.398 1.00 0.00 N ATOM 0 H ARG B 15 10.336 -4.337 -6.185 1.00 0.00 H new ATOM 0 HA ARG B 15 11.939 -5.423 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG B 15 10.330 -6.837 -5.053 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.641 -6.412 -6.724 1.00 0.00 H new ATOM 0 HG2 ARG B 15 12.834 -7.659 -6.553 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.342 -8.198 -4.960 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.919 -8.762 -7.593 1.00 0.00 H new ATOM 0 HD3 ARG B 15 11.793 -9.917 -6.607 1.00 0.00 H new ATOM 0 HE ARG B 15 10.008 -9.952 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG B 15 9.401 -7.726 -7.725 1.00 0.00 H new ATOM 0 HH12 ARG B 15 7.672 -7.607 -7.380 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.786 -9.784 -4.608 1.00 0.00 H new ATOM 0 HH22 ARG B 15 6.765 -8.764 -5.627 1.00 0.00 H new ATOM 746 N ILE B 16 13.824 -4.522 -6.641 1.00 0.00 N ATOM 747 CA ILE B 16 15.190 -4.464 -7.012 1.00 0.00 C ATOM 748 C ILE B 16 15.992 -4.034 -5.815 1.00 0.00 C ATOM 749 O ILE B 16 16.930 -4.699 -5.375 1.00 0.00 O ATOM 750 CB ILE B 16 15.385 -3.453 -8.097 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.852 -3.973 -9.424 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.847 -3.159 -8.147 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.235 -5.361 -9.418 1.00 0.00 C ATOM 0 H ILE B 16 13.229 -3.828 -7.093 1.00 0.00 H new ATOM 0 HA ILE B 16 15.510 -5.444 -7.366 1.00 0.00 H new ATOM 0 HB ILE B 16 14.828 -2.538 -7.896 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.103 -3.270 -9.788 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.670 -3.968 -10.144 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.044 -2.423 -8.927 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.172 -2.764 -7.185 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.395 -4.075 -8.367 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.895 -5.612 -10.423 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.979 -6.089 -9.094 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.387 -5.379 -8.733 1.00 0.00 H new ATOM 765 N THR B 17 15.549 -2.912 -5.282 1.00 0.00 N ATOM 766 CA THR B 17 16.120 -2.327 -4.110 1.00 0.00 C ATOM 767 C THR B 17 15.217 -2.615 -2.940 1.00 0.00 C ATOM 768 O THR B 17 15.297 -1.964 -1.897 1.00 0.00 O ATOM 769 CB THR B 17 16.329 -0.845 -4.354 1.00 0.00 C ATOM 770 OG1 THR B 17 15.193 -0.088 -3.991 1.00 0.00 O ATOM 771 CG2 THR B 17 16.666 -0.605 -5.806 1.00 0.00 C ATOM 0 H THR B 17 14.768 -2.381 -5.667 1.00 0.00 H new ATOM 0 HA THR B 17 17.096 -2.754 -3.879 1.00 0.00 H new ATOM 0 HB THR B 17 17.158 -0.519 -3.726 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.453 0.847 -3.853 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.815 0.462 -5.973 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.579 -1.143 -6.061 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.848 -0.960 -6.433 1.00 0.00 H new ATOM 779 N GLY B 18 14.317 -3.587 -3.187 1.00 0.00 N ATOM 780 CA GLY B 18 13.285 -3.976 -2.247 1.00 0.00 C ATOM 781 C GLY B 18 12.860 -2.820 -1.379 1.00 0.00 C ATOM 782 O GLY B 18 12.530 -2.997 -0.206 1.00 0.00 O ATOM 0 H GLY B 18 14.298 -4.120 -4.057 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.422 -4.359 -2.791 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.652 -4.788 -1.619 1.00 0.00 H new ATOM 786 N LYS B 19 12.912 -1.617 -1.958 1.00 0.00 N ATOM 787 CA LYS B 19 12.573 -0.422 -1.235 1.00 0.00 C ATOM 788 C LYS B 19 11.094 -0.141 -1.232 1.00 0.00 C ATOM 789 O LYS B 19 10.346 -0.619 -2.082 1.00 0.00 O ATOM 790 CB LYS B 19 13.298 0.752 -1.826 1.00 0.00 C ATOM 791 CG LYS B 19 14.595 1.012 -1.150 1.00 0.00 C ATOM 792 CD LYS B 19 15.144 2.392 -1.476 1.00 0.00 C ATOM 793 CE LYS B 19 15.822 3.023 -0.269 1.00 0.00 C ATOM 794 NZ LYS B 19 17.115 2.359 0.059 1.00 0.00 N ATOM 0 H LYS B 19 13.188 -1.461 -2.928 1.00 0.00 H new ATOM 0 HA LYS B 19 12.878 -0.581 -0.201 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.473 0.572 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.669 1.639 -1.753 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.466 0.919 -0.072 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.318 0.254 -1.451 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.857 2.316 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.333 3.036 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.998 4.081 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.156 2.964 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 17.542 2.821 0.887 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 16.946 1.355 0.271 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 17.761 2.437 -0.752 1.00 0.00 H new ATOM 808 N ARG B 20 10.685 0.653 -0.267 1.00 0.00 N ATOM 809 CA ARG B 20 9.299 1.029 -0.153 1.00 0.00 C ATOM 810 C ARG B 20 9.120 2.511 0.036 1.00 0.00 C ATOM 811 O ARG B 20 9.853 3.163 0.783 1.00 0.00 O ATOM 812 CB ARG B 20 8.624 0.303 0.984 1.00 0.00 C ATOM 813 CG ARG B 20 9.050 0.777 2.368 1.00 0.00 C ATOM 814 CD ARG B 20 9.199 -0.387 3.337 1.00 0.00 C ATOM 815 NE ARG B 20 8.459 -0.169 4.580 1.00 0.00 N ATOM 816 CZ ARG B 20 8.741 -0.776 5.737 1.00 0.00 C ATOM 817 NH1 ARG B 20 9.748 -1.644 5.818 1.00 0.00 N ATOM 818 NH2 ARG B 20 8.013 -0.515 6.817 1.00 0.00 N ATOM 0 H ARG B 20 11.295 1.049 0.448 1.00 0.00 H new ATOM 0 HA ARG B 20 8.833 0.743 -1.096 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.545 0.423 0.887 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.835 -0.763 0.896 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.996 1.313 2.294 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.313 1.481 2.755 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.845 -1.301 2.861 1.00 0.00 H new ATOM 0 HD3 ARG B 20 10.255 -0.535 3.566 1.00 0.00 H new ATOM 0 HE ARG B 20 7.679 0.488 4.563 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.311 -1.850 4.993 1.00 0.00 H new ATOM 0 HH12 ARG B 20 9.956 -2.102 6.705 1.00 0.00 H new ATOM 0 HH21 ARG B 20 7.240 0.148 6.763 1.00 0.00 H new ATOM 0 HH22 ARG B 20 8.227 -0.978 7.700 1.00 0.00 H new ATOM 832 N GLN B 21 8.125 3.027 -0.652 1.00 0.00 N ATOM 833 CA GLN B 21 7.799 4.426 -0.589 1.00 0.00 C ATOM 834 C GLN B 21 6.340 4.617 -0.930 1.00 0.00 C ATOM 835 O GLN B 21 5.830 3.941 -1.813 1.00 0.00 O ATOM 836 CB GLN B 21 8.633 5.207 -1.575 1.00 0.00 C ATOM 837 CG GLN B 21 9.516 4.345 -2.431 1.00 0.00 C ATOM 838 CD GLN B 21 10.552 5.124 -3.193 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.111 5.889 -4.166 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.746 5.037 -2.906 1.00 0.00 N flip ATOM 0 H GLN B 21 7.522 2.484 -1.270 1.00 0.00 H new ATOM 0 HA GLN B 21 8.003 4.786 0.420 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.971 5.787 -2.219 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.253 5.919 -1.030 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.016 3.610 -1.800 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.897 3.791 -3.137 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.044 4.430 -2.142 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.437 5.572 -3.432 1.00 0.00 H new ATOM 849 N PHE B 22 5.672 5.562 -0.295 1.00 0.00 N ATOM 850 CA PHE B 22 4.271 5.830 -0.628 1.00 0.00 C ATOM 851 C PHE B 22 4.219 6.711 -1.887 1.00 0.00 C ATOM 852 O PHE B 22 3.463 7.683 -1.961 1.00 0.00 O ATOM 853 CB PHE B 22 3.581 6.544 0.527 1.00 0.00 C ATOM 854 CG PHE B 22 3.258 5.648 1.690 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.284 4.660 1.577 1.00 0.00 C ATOM 856 CD2 PHE B 22 3.928 5.787 2.903 1.00 0.00 C ATOM 857 CE1 PHE B 22 1.986 3.835 2.644 1.00 0.00 C ATOM 858 CE2 PHE B 22 3.632 4.963 3.972 1.00 0.00 C ATOM 859 CZ PHE B 22 2.661 3.989 3.839 1.00 0.00 C ATOM 0 H PHE B 22 6.061 6.151 0.442 1.00 0.00 H new ATOM 0 HA PHE B 22 3.755 4.887 -0.811 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.220 7.356 0.873 1.00 0.00 H new ATOM 0 HB3 PHE B 22 2.659 6.997 0.163 1.00 0.00 H new ATOM 0 HD1 PHE B 22 1.755 4.537 0.644 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.688 6.547 3.009 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.228 3.072 2.544 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.158 5.080 4.908 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.429 3.345 4.674 1.00 0.00 H new ATOM 869 N GLU B 23 5.095 6.391 -2.837 1.00 0.00 N ATOM 870 CA GLU B 23 5.265 7.143 -4.063 1.00 0.00 C ATOM 871 C GLU B 23 5.611 6.295 -5.236 1.00 0.00 C ATOM 872 O GLU B 23 6.251 5.262 -5.094 1.00 0.00 O ATOM 873 CB GLU B 23 6.461 8.071 -3.877 1.00 0.00 C ATOM 874 CG GLU B 23 7.510 7.956 -4.989 1.00 0.00 C ATOM 875 CD GLU B 23 8.746 8.799 -4.734 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.318 8.702 -3.626 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.145 9.555 -5.645 1.00 0.00 O ATOM 0 H GLU B 23 5.715 5.584 -2.768 1.00 0.00 H new ATOM 0 HA GLU B 23 4.318 7.649 -4.253 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.107 9.101 -3.829 1.00 0.00 H new ATOM 0 HB3 GLU B 23 6.934 7.852 -2.920 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.805 6.912 -5.094 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.061 8.257 -5.936 1.00 0.00 H new ATOM 884 N ARG B 24 5.321 6.861 -6.397 1.00 0.00 N ATOM 885 CA ARG B 24 5.729 6.303 -7.642 1.00 0.00 C ATOM 886 C ARG B 24 7.009 7.066 -7.992 1.00 0.00 C ATOM 887 O ARG B 24 6.990 8.239 -8.370 1.00 0.00 O ATOM 888 CB ARG B 24 4.642 6.427 -8.674 1.00 0.00 C ATOM 889 CG ARG B 24 5.044 5.830 -9.981 1.00 0.00 C ATOM 890 CD ARG B 24 4.142 6.302 -11.096 1.00 0.00 C ATOM 891 NE ARG B 24 4.796 6.231 -12.392 1.00 0.00 N ATOM 892 CZ ARG B 24 5.645 7.155 -12.859 1.00 0.00 C ATOM 893 NH1 ARG B 24 5.950 8.224 -12.126 1.00 0.00 N ATOM 894 NH2 ARG B 24 6.195 7.008 -14.059 1.00 0.00 N ATOM 0 H ARG B 24 4.790 7.728 -6.484 1.00 0.00 H new ATOM 0 HA ARG B 24 5.920 5.231 -7.597 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.740 5.934 -8.312 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.395 7.479 -8.816 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.076 6.100 -10.205 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.006 4.743 -9.914 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.237 5.694 -11.113 1.00 0.00 H new ATOM 0 HD3 ARG B 24 3.832 7.329 -10.902 1.00 0.00 H new ATOM 0 HE ARG B 24 4.595 5.425 -12.984 1.00 0.00 H new ATOM 0 HH11 ARG B 24 5.536 8.343 -11.201 1.00 0.00 H new ATOM 0 HH12 ARG B 24 6.598 8.923 -12.489 1.00 0.00 H new ATOM 0 HH21 ARG B 24 5.971 6.190 -14.626 1.00 0.00 H new ATOM 0 HH22 ARG B 24 6.842 7.713 -14.413 1.00 0.00 H new ATOM 908 N PRO B 25 8.130 6.389 -7.750 1.00 0.00 N ATOM 909 CA PRO B 25 9.493 6.913 -7.895 1.00 0.00 C ATOM 910 C PRO B 25 9.766 7.655 -9.183 1.00 0.00 C ATOM 911 O PRO B 25 9.129 7.434 -10.214 1.00 0.00 O ATOM 912 CB PRO B 25 10.376 5.705 -7.713 1.00 0.00 C ATOM 913 CG PRO B 25 9.533 4.708 -7.002 1.00 0.00 C ATOM 914 CD PRO B 25 8.112 5.030 -7.255 1.00 0.00 C ATOM 0 HA PRO B 25 9.683 7.692 -7.157 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.717 5.319 -8.673 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.266 5.952 -7.134 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.761 3.701 -7.351 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.742 4.729 -5.932 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.674 4.348 -7.984 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.518 4.947 -6.345 1.00 0.00 H new ATOM 922 N SER B 26 10.721 8.570 -9.052 1.00 0.00 N ATOM 923 CA SER B 26 11.178 9.463 -10.115 1.00 0.00 C ATOM 924 C SER B 26 11.043 8.880 -11.476 1.00 0.00 C ATOM 925 O SER B 26 10.574 9.532 -12.412 1.00 0.00 O ATOM 926 CB SER B 26 12.619 9.827 -9.880 1.00 0.00 C ATOM 927 OG SER B 26 13.138 10.628 -10.929 1.00 0.00 O ATOM 0 H SER B 26 11.216 8.717 -8.173 1.00 0.00 H new ATOM 0 HA SER B 26 10.537 10.344 -10.078 1.00 0.00 H new ATOM 0 HB2 SER B 26 12.709 10.363 -8.935 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.213 8.918 -9.789 1.00 0.00 H new ATOM 0 HG SER B 26 14.075 10.846 -10.741 1.00 0.00 H new ATOM 933 N ASP B 27 11.431 7.642 -11.552 1.00 0.00 N ATOM 934 CA ASP B 27 11.345 6.888 -12.775 1.00 0.00 C ATOM 935 C ASP B 27 12.344 7.354 -13.844 1.00 0.00 C ATOM 936 O ASP B 27 12.618 8.570 -13.928 1.00 0.00 O ATOM 937 CB ASP B 27 9.916 6.996 -13.229 1.00 0.00 C ATOM 938 CG ASP B 27 9.743 7.349 -14.697 1.00 0.00 C ATOM 939 OD1 ASP B 27 9.741 6.422 -15.533 1.00 0.00 O ATOM 940 OD2 ASP B 27 9.608 8.551 -15.008 1.00 0.00 O ATOM 941 OXT ASP B 27 12.845 6.488 -14.592 1.00 0.00 O ATOM 0 H ASP B 27 11.819 7.121 -10.766 1.00 0.00 H new ATOM 0 HA ASP B 27 11.623 5.848 -12.603 1.00 0.00 H new ATOM 0 HB2 ASP B 27 9.415 6.048 -13.035 1.00 0.00 H new ATOM 0 HB3 ASP B 27 9.413 7.752 -12.626 1.00 0.00 H new