USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 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= -15.3! C(o=-19!,f=-31!) USER MOD Set 1.2: B 17 THR OG1 : rot 164:sc= -3.32! USER MOD Set 2.1: A 14 ASN : amide:sc= -0.984 K(o=-3.4,f=-4.8) USER MOD Set 2.2: A 17 THR OG1 : rot -160:sc= -2.41 USER MOD Set 3.1: A 10 CYS SG : rot 127:sc= -16.5! USER MOD Set 3.2: B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: B 10 CYS SG : rot -47:sc= -8.66! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 15:sc= -2.82! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -5.4! C(o=-5.4!,f=-5.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -124:sc= 0.0103 (180deg=-0.468) USER MOD Single : B 1 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.144) USER MOD Single : B 12 TYR OH : rot 15:sc= -0.293 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -3.23! C(o=-5.3!,f=-3.2!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.709 3.501 -13.772 1.00 0.00 N ATOM 26 CA LEU A 2 7.604 3.187 -12.669 1.00 0.00 C ATOM 27 C LEU A 2 8.959 2.647 -13.097 1.00 0.00 C ATOM 28 O LEU A 2 9.093 1.952 -14.107 1.00 0.00 O ATOM 29 CB LEU A 2 6.989 2.118 -11.813 1.00 0.00 C ATOM 30 CG LEU A 2 5.911 2.550 -10.845 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.392 1.320 -10.163 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.445 3.523 -9.818 1.00 0.00 C ATOM 0 HA LEU A 2 7.752 4.133 -12.148 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.569 1.357 -12.471 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.786 1.641 -11.242 1.00 0.00 H new ATOM 0 HG LEU A 2 5.117 3.060 -11.390 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.610 1.598 -9.456 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.982 0.637 -10.907 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.206 0.829 -9.629 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.643 3.812 -9.139 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.247 3.050 -9.252 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.830 4.409 -10.322 1.00 0.00 H new ATOM 44 N PRO A 3 9.959 2.906 -12.250 1.00 0.00 N ATOM 45 CA PRO A 3 11.322 2.406 -12.410 1.00 0.00 C ATOM 46 C PRO A 3 11.360 0.919 -12.177 1.00 0.00 C ATOM 47 O PRO A 3 10.457 0.352 -11.560 1.00 0.00 O ATOM 48 CB PRO A 3 12.121 3.104 -11.327 1.00 0.00 C ATOM 49 CG PRO A 3 11.214 4.157 -10.819 1.00 0.00 C ATOM 50 CD PRO A 3 9.820 3.653 -11.012 1.00 0.00 C ATOM 0 HA PRO A 3 11.711 2.595 -13.410 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.407 2.411 -10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.041 3.531 -11.725 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.409 4.361 -9.766 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.366 5.092 -11.359 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.492 3.022 -10.185 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.097 4.464 -11.100 1.00 0.00 H new ATOM 58 N PRO A 4 12.393 0.264 -12.669 1.00 0.00 N ATOM 59 CA PRO A 4 12.566 -1.162 -12.531 1.00 0.00 C ATOM 60 C PRO A 4 12.376 -1.676 -11.138 1.00 0.00 C ATOM 61 O PRO A 4 12.753 -1.045 -10.147 1.00 0.00 O ATOM 62 CB PRO A 4 13.951 -1.349 -13.021 1.00 0.00 C ATOM 63 CG PRO A 4 14.030 -0.350 -14.075 1.00 0.00 C ATOM 64 CD PRO A 4 13.500 0.837 -13.430 1.00 0.00 C ATOM 0 HA PRO A 4 11.814 -1.728 -13.081 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.689 -1.176 -12.238 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.118 -2.357 -13.400 1.00 0.00 H new ATOM 0 HG2 PRO A 4 15.054 -0.202 -14.417 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.441 -0.634 -14.947 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.236 1.322 -12.788 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.164 1.583 -14.150 1.00 0.00 H new ATOM 72 N GLY A 5 11.769 -2.840 -11.098 1.00 0.00 N ATOM 73 CA GLY A 5 11.484 -3.493 -9.857 1.00 0.00 C ATOM 74 C GLY A 5 10.345 -2.856 -9.057 1.00 0.00 C ATOM 75 O GLY A 5 9.787 -3.508 -8.176 1.00 0.00 O ATOM 0 H GLY A 5 11.463 -3.353 -11.925 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.233 -4.535 -10.057 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.386 -3.494 -9.245 1.00 0.00 H new ATOM 79 N TRP A 6 9.994 -1.589 -9.345 1.00 0.00 N ATOM 80 CA TRP A 6 8.931 -0.907 -8.614 1.00 0.00 C ATOM 81 C TRP A 6 7.553 -1.358 -9.059 1.00 0.00 C ATOM 82 O TRP A 6 7.319 -1.624 -10.239 1.00 0.00 O ATOM 83 CB TRP A 6 8.996 0.602 -8.831 1.00 0.00 C ATOM 84 CG TRP A 6 9.890 1.368 -7.937 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.864 2.170 -8.353 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.868 1.475 -6.530 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.522 2.727 -7.309 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.917 2.324 -6.162 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.091 0.934 -5.553 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.182 2.635 -4.847 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.351 1.242 -4.258 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.372 2.071 -3.910 1.00 0.00 C ATOM 0 H TRP A 6 10.432 -1.027 -10.075 1.00 0.00 H new ATOM 0 HA TRP A 6 9.085 -1.158 -7.565 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.308 0.784 -9.860 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.988 1.003 -8.728 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.101 2.354 -9.391 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.332 3.343 -7.373 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.279 0.269 -5.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.993 3.294 -4.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.731 0.818 -3.482 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.544 2.287 -2.866 1.00 0.00 H new ATOM 103 N GLU A 7 6.639 -1.374 -8.106 1.00 0.00 N ATOM 104 CA GLU A 7 5.251 -1.716 -8.359 1.00 0.00 C ATOM 105 C GLU A 7 4.385 -1.058 -7.299 1.00 0.00 C ATOM 106 O GLU A 7 4.606 -1.246 -6.100 1.00 0.00 O ATOM 107 CB GLU A 7 5.028 -3.237 -8.361 1.00 0.00 C ATOM 108 CG GLU A 7 5.544 -3.947 -9.606 1.00 0.00 C ATOM 109 CD GLU A 7 4.713 -3.645 -10.841 1.00 0.00 C ATOM 110 OE1 GLU A 7 4.961 -2.604 -11.487 1.00 0.00 O ATOM 111 OE2 GLU A 7 3.813 -4.449 -11.161 1.00 0.00 O ATOM 0 H GLU A 7 6.839 -1.149 -7.131 1.00 0.00 H new ATOM 0 HA GLU A 7 4.977 -1.352 -9.349 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.516 -3.665 -7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.961 -3.436 -8.260 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.577 -3.650 -9.787 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.548 -5.023 -9.430 1.00 0.00 H new ATOM 118 N LYS A 8 3.414 -0.271 -7.742 1.00 0.00 N ATOM 119 CA LYS A 8 2.537 0.429 -6.822 1.00 0.00 C ATOM 120 C LYS A 8 1.547 -0.554 -6.194 1.00 0.00 C ATOM 121 O LYS A 8 0.713 -1.139 -6.889 1.00 0.00 O ATOM 122 CB LYS A 8 1.761 1.556 -7.551 1.00 0.00 C ATOM 123 CG LYS A 8 1.061 2.525 -6.599 1.00 0.00 C ATOM 124 CD LYS A 8 -0.396 2.730 -6.985 1.00 0.00 C ATOM 125 CE LYS A 8 -0.530 3.538 -8.268 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.709 3.115 -9.075 1.00 0.00 N ATOM 0 H LYS A 8 3.217 -0.104 -8.729 1.00 0.00 H new ATOM 0 HA LYS A 8 3.149 0.878 -6.040 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.453 2.114 -8.182 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.019 1.107 -8.211 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.118 2.141 -5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.579 3.484 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.878 1.761 -7.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.918 3.242 -6.176 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.620 4.596 -8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.376 3.425 -8.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.763 3.691 -9.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.612 2.112 -9.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.577 3.247 -8.517 1.00 0.00 H new ATOM 140 N ARG A 9 1.649 -0.726 -4.882 1.00 0.00 N ATOM 141 CA ARG A 9 0.768 -1.634 -4.144 1.00 0.00 C ATOM 142 C ARG A 9 0.073 -0.894 -3.007 1.00 0.00 C ATOM 143 O ARG A 9 0.605 0.090 -2.493 1.00 0.00 O ATOM 144 CB ARG A 9 1.569 -2.814 -3.586 1.00 0.00 C ATOM 145 CG ARG A 9 1.891 -3.880 -4.622 1.00 0.00 C ATOM 146 CD ARG A 9 3.145 -4.661 -4.255 1.00 0.00 C ATOM 147 NE ARG A 9 3.175 -5.053 -2.883 1.00 0.00 N ATOM 148 CZ ARG A 9 2.598 -6.140 -2.417 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.737 -6.850 -3.141 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.903 -6.491 -1.211 1.00 0.00 N ATOM 0 H ARG A 9 2.337 -0.247 -4.300 1.00 0.00 H new ATOM 0 HA ARG A 9 0.011 -2.013 -4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.500 -2.440 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.007 -3.270 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.049 -4.566 -4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.026 -3.411 -5.597 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.210 -5.550 -4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.023 -4.052 -4.473 1.00 0.00 H new ATOM 0 HE ARG A 9 3.674 -4.455 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.505 -6.557 -4.090 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.309 -7.688 -2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.563 -5.933 -0.669 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.484 -7.326 -0.801 1.00 0.00 H new ATOM 164 N CYS A 10 -1.118 -1.356 -2.618 1.00 0.00 N ATOM 165 CA CYS A 10 -1.854 -0.696 -1.539 1.00 0.00 C ATOM 166 C CYS A 10 -2.721 -1.651 -0.733 1.00 0.00 C ATOM 167 O CYS A 10 -3.726 -2.167 -1.227 1.00 0.00 O ATOM 168 CB CYS A 10 -2.732 0.430 -2.102 1.00 0.00 C ATOM 169 SG CYS A 10 -3.641 1.371 -0.837 1.00 0.00 S ATOM 0 H CYS A 10 -1.585 -2.167 -3.024 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.102 -0.290 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.103 1.117 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.447 0.001 -2.804 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.398 2.640 -0.982 1.00 0.00 H new ATOM 174 N PHE A 11 -2.347 -1.834 0.535 1.00 0.00 N ATOM 175 CA PHE A 11 -3.111 -2.672 1.444 1.00 0.00 C ATOM 176 C PHE A 11 -3.782 -1.793 2.498 1.00 0.00 C ATOM 177 O PHE A 11 -3.137 -0.937 3.109 1.00 0.00 O ATOM 178 CB PHE A 11 -2.229 -3.732 2.140 1.00 0.00 C ATOM 179 CG PHE A 11 -1.287 -3.170 3.167 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.747 -2.852 4.434 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.049 -2.969 2.871 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.889 -2.341 5.389 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.913 -2.460 3.822 1.00 0.00 C ATOM 184 CZ PHE A 11 0.444 -2.146 5.083 1.00 0.00 C ATOM 0 H PHE A 11 -1.518 -1.410 0.950 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.860 -3.203 0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.875 -4.468 2.619 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.650 -4.261 1.383 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.788 -3.005 4.678 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.421 -3.212 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.260 -2.094 6.373 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.954 -2.308 3.580 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.118 -1.749 5.828 1.00 0.00 H new ATOM 194 N TYR A 12 -5.060 -2.027 2.731 1.00 0.00 N ATOM 195 CA TYR A 12 -5.798 -1.295 3.743 1.00 0.00 C ATOM 196 C TYR A 12 -5.395 -1.842 5.095 1.00 0.00 C ATOM 197 O TYR A 12 -5.228 -3.052 5.233 1.00 0.00 O ATOM 198 CB TYR A 12 -7.306 -1.463 3.554 1.00 0.00 C ATOM 199 CG TYR A 12 -7.908 -0.336 2.745 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.299 0.830 3.353 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.099 -0.440 1.374 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.873 1.845 2.659 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.668 0.575 0.654 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.066 1.726 1.301 1.00 0.00 C ATOM 205 OH TYR A 12 -9.644 2.753 0.593 1.00 0.00 O ATOM 0 H TYR A 12 -5.611 -2.723 2.229 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.568 -0.232 3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.505 -2.412 3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.790 -1.507 4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.145 0.943 4.416 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.792 -1.341 0.865 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.178 2.745 3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.804 0.475 -0.413 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.640 3.568 1.137 1.00 0.00 H new ATOM 215 N PHE A 13 -5.248 -0.985 6.090 1.00 0.00 N ATOM 216 CA PHE A 13 -4.891 -1.464 7.419 1.00 0.00 C ATOM 217 C PHE A 13 -5.939 -1.034 8.402 1.00 0.00 C ATOM 218 O PHE A 13 -6.162 0.159 8.611 1.00 0.00 O ATOM 219 CB PHE A 13 -3.528 -0.971 7.874 1.00 0.00 C ATOM 220 CG PHE A 13 -2.980 -1.789 9.010 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.369 -2.995 8.754 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.060 -1.350 10.325 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.847 -3.755 9.772 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.533 -2.096 11.354 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.923 -3.305 11.080 1.00 0.00 C ATOM 0 H PHE A 13 -5.367 0.025 6.010 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.837 -2.552 7.369 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.833 -1.005 7.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.605 0.072 8.183 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.299 -3.350 7.736 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.543 -0.409 10.543 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.378 -4.703 9.553 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.596 -1.738 12.371 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.507 -3.897 11.882 1.00 0.00 H new ATOM 235 N ASN A 14 -6.578 -2.014 9.006 1.00 0.00 N ATOM 236 CA ASN A 14 -7.607 -1.741 9.967 1.00 0.00 C ATOM 237 C ASN A 14 -6.979 -1.730 11.340 1.00 0.00 C ATOM 238 O ASN A 14 -7.159 -2.662 12.105 1.00 0.00 O ATOM 239 CB ASN A 14 -8.738 -2.775 9.884 1.00 0.00 C ATOM 240 CG ASN A 14 -10.021 -2.298 10.539 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.077 -1.206 11.101 1.00 0.00 O ATOM 242 ND2 ASN A 14 -11.062 -3.122 10.477 1.00 0.00 N ATOM 0 H ASN A 14 -6.397 -3.005 8.843 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.056 -0.770 9.757 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.935 -3.008 8.838 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.414 -3.700 10.361 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.949 -2.857 10.905 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.974 -4.020 10.001 1.00 0.00 H new ATOM 249 N ARG A 15 -6.189 -0.690 11.609 1.00 0.00 N ATOM 250 CA ARG A 15 -5.452 -0.563 12.871 1.00 0.00 C ATOM 251 C ARG A 15 -6.252 -1.008 14.103 1.00 0.00 C ATOM 252 O ARG A 15 -5.640 -1.416 15.093 1.00 0.00 O ATOM 253 CB ARG A 15 -4.869 0.850 13.046 1.00 0.00 C ATOM 254 CG ARG A 15 -5.101 1.465 14.418 1.00 0.00 C ATOM 255 CD ARG A 15 -4.292 2.744 14.600 1.00 0.00 C ATOM 256 NE ARG A 15 -4.709 3.795 13.670 1.00 0.00 N ATOM 257 CZ ARG A 15 -5.774 4.581 13.854 1.00 0.00 C ATOM 258 NH1 ARG A 15 -6.538 4.445 14.936 1.00 0.00 N ATOM 259 NH2 ARG A 15 -6.075 5.508 12.951 1.00 0.00 N ATOM 0 H ARG A 15 -6.041 0.086 10.963 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.619 -1.263 12.799 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.796 0.812 12.856 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.304 1.504 12.291 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.161 1.682 14.546 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.827 0.747 15.191 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.404 3.101 15.624 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.234 2.528 14.452 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.151 3.936 12.828 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.313 3.736 15.634 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.349 5.050 15.067 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.494 5.618 12.120 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.887 6.109 13.089 1.00 0.00 H new ATOM 273 N ILE A 16 -7.596 -1.009 14.056 1.00 0.00 N ATOM 274 CA ILE A 16 -8.356 -1.481 15.153 1.00 0.00 C ATOM 275 C ILE A 16 -8.075 -2.947 15.335 1.00 0.00 C ATOM 276 O ILE A 16 -7.747 -3.431 16.420 1.00 0.00 O ATOM 277 CB ILE A 16 -9.816 -1.319 14.870 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.236 0.139 14.988 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.538 -2.197 15.836 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.140 1.148 15.284 1.00 0.00 C ATOM 0 H ILE A 16 -8.146 -0.684 13.261 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.089 -0.916 16.046 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.057 -1.611 13.848 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.721 0.429 14.056 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.987 0.213 15.775 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.612 -2.114 15.670 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.227 -3.231 15.690 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.303 -1.888 16.854 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.572 2.147 15.343 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.665 0.901 16.234 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.396 1.120 14.488 1.00 0.00 H new ATOM 292 N THR A 17 -8.209 -3.624 14.217 1.00 0.00 N ATOM 293 CA THR A 17 -7.987 -5.029 14.116 1.00 0.00 C ATOM 294 C THR A 17 -6.638 -5.291 13.495 1.00 0.00 C ATOM 295 O THR A 17 -6.366 -6.389 13.003 1.00 0.00 O ATOM 296 CB THR A 17 -9.134 -5.605 13.318 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.988 -5.337 11.936 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.422 -5.004 13.810 1.00 0.00 C ATOM 0 H THR A 17 -8.483 -3.191 13.335 1.00 0.00 H new ATOM 0 HA THR A 17 -7.964 -5.513 15.093 1.00 0.00 H new ATOM 0 HB THR A 17 -9.140 -6.687 13.453 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.857 -5.426 11.492 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.256 -5.414 13.240 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.554 -5.240 14.866 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.391 -3.922 13.681 1.00 0.00 H new ATOM 306 N GLY A 18 -5.833 -4.211 13.473 1.00 0.00 N ATOM 307 CA GLY A 18 -4.528 -4.203 12.827 1.00 0.00 C ATOM 308 C GLY A 18 -4.520 -5.066 11.581 1.00 0.00 C ATOM 309 O GLY A 18 -3.496 -5.620 11.183 1.00 0.00 O ATOM 0 H GLY A 18 -6.080 -3.322 13.907 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.257 -3.180 12.564 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.773 -4.563 13.525 1.00 0.00 H new ATOM 313 N LYS A 19 -5.708 -5.190 10.998 1.00 0.00 N ATOM 314 CA LYS A 19 -5.940 -5.984 9.816 1.00 0.00 C ATOM 315 C LYS A 19 -5.327 -5.389 8.576 1.00 0.00 C ATOM 316 O LYS A 19 -5.077 -4.191 8.502 1.00 0.00 O ATOM 317 CB LYS A 19 -7.420 -6.101 9.572 1.00 0.00 C ATOM 318 CG LYS A 19 -8.016 -7.356 10.126 1.00 0.00 C ATOM 319 CD LYS A 19 -9.482 -7.500 9.747 1.00 0.00 C ATOM 320 CE LYS A 19 -9.660 -8.381 8.519 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.535 -9.830 8.845 1.00 0.00 N ATOM 0 H LYS A 19 -6.548 -4.729 11.348 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.476 -6.953 10.002 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.923 -5.242 10.016 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.608 -6.061 8.499 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.459 -8.217 9.757 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.920 -7.356 11.212 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.035 -7.926 10.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.907 -6.515 9.553 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.638 -8.193 8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.915 -8.113 7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.663 -10.393 7.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.592 -10.016 9.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.262 -10.093 9.540 1.00 0.00 H new ATOM 335 N ARG A 20 -5.140 -6.243 7.589 1.00 0.00 N ATOM 336 CA ARG A 20 -4.617 -5.823 6.314 1.00 0.00 C ATOM 337 C ARG A 20 -5.268 -6.549 5.169 1.00 0.00 C ATOM 338 O ARG A 20 -5.445 -7.770 5.189 1.00 0.00 O ATOM 339 CB ARG A 20 -3.127 -6.006 6.227 1.00 0.00 C ATOM 340 CG ARG A 20 -2.676 -7.460 6.155 1.00 0.00 C ATOM 341 CD ARG A 20 -1.660 -7.786 7.239 1.00 0.00 C ATOM 342 NE ARG A 20 -0.310 -7.347 6.879 1.00 0.00 N ATOM 343 CZ ARG A 20 0.778 -8.127 6.919 1.00 0.00 C ATOM 344 NH1 ARG A 20 0.694 -9.400 7.302 1.00 0.00 N ATOM 345 NH2 ARG A 20 1.960 -7.626 6.574 1.00 0.00 N ATOM 0 H ARG A 20 -5.346 -7.240 7.652 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.848 -4.761 6.236 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.759 -5.480 5.346 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.664 -5.537 7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.541 -8.115 6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.240 -7.658 5.176 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.960 -7.308 8.172 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.655 -8.861 7.419 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.190 -6.380 6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.208 -9.793 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.532 -9.981 7.327 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.035 -6.652 6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.792 -8.216 6.603 1.00 0.00 H new ATOM 359 N GLN A 21 -5.615 -5.774 4.167 1.00 0.00 N ATOM 360 CA GLN A 21 -6.242 -6.296 2.983 1.00 0.00 C ATOM 361 C GLN A 21 -5.982 -5.357 1.830 1.00 0.00 C ATOM 362 O GLN A 21 -6.008 -4.149 2.018 1.00 0.00 O ATOM 363 CB GLN A 21 -7.733 -6.420 3.186 1.00 0.00 C ATOM 364 CG GLN A 21 -8.206 -5.923 4.524 1.00 0.00 C ATOM 365 CD GLN A 21 -9.623 -6.313 4.834 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.876 -7.112 5.734 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.557 -5.758 4.097 1.00 0.00 N ATOM 0 H GLN A 21 -5.469 -4.765 4.154 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.828 -7.282 2.771 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.245 -5.864 2.401 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -8.020 -7.466 3.075 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.550 -6.314 5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.121 -4.837 4.551 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.302 -5.100 3.361 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.538 -5.985 4.261 1.00 0.00 H new ATOM 376 N PHE A 22 -5.790 -5.876 0.633 1.00 0.00 N ATOM 377 CA PHE A 22 -5.588 -5.005 -0.527 1.00 0.00 C ATOM 378 C PHE A 22 -6.954 -4.483 -1.005 1.00 0.00 C ATOM 379 O PHE A 22 -7.249 -4.462 -2.203 1.00 0.00 O ATOM 380 CB PHE A 22 -4.915 -5.781 -1.653 1.00 0.00 C ATOM 381 CG PHE A 22 -3.486 -6.161 -1.372 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.529 -5.192 -1.117 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.096 -7.490 -1.364 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.225 -5.539 -0.862 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.793 -7.840 -1.110 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.860 -6.863 -0.859 1.00 0.00 C ATOM 0 H PHE A 22 -5.768 -6.876 0.431 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.949 -4.168 -0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.489 -6.687 -1.848 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.948 -5.181 -2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.812 -4.150 -1.119 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.826 -8.261 -1.560 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.489 -4.774 -0.665 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.502 -8.880 -1.107 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.165 -7.138 -0.658 1.00 0.00 H new ATOM 396 N GLU A 23 -7.803 -4.140 -0.037 1.00 0.00 N ATOM 397 CA GLU A 23 -9.165 -3.706 -0.277 1.00 0.00 C ATOM 398 C GLU A 23 -9.655 -2.700 0.709 1.00 0.00 C ATOM 399 O GLU A 23 -9.249 -2.706 1.863 1.00 0.00 O ATOM 400 CB GLU A 23 -10.071 -4.917 -0.092 1.00 0.00 C ATOM 401 CG GLU A 23 -11.231 -4.678 0.880 1.00 0.00 C ATOM 402 CD GLU A 23 -12.058 -5.923 1.144 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.470 -6.964 1.511 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.295 -5.857 0.986 1.00 0.00 O ATOM 0 H GLU A 23 -7.552 -4.159 0.951 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.182 -3.265 -1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.476 -5.208 -1.061 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.474 -5.754 0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.834 -4.307 1.825 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.878 -3.899 0.478 1.00 0.00 H new ATOM 411 N ARG A 24 -10.666 -1.972 0.258 1.00 0.00 N ATOM 412 CA ARG A 24 -11.405 -1.083 1.094 1.00 0.00 C ATOM 413 C ARG A 24 -12.604 -1.921 1.532 1.00 0.00 C ATOM 414 O ARG A 24 -13.518 -2.212 0.757 1.00 0.00 O ATOM 415 CB ARG A 24 -11.771 0.178 0.356 1.00 0.00 C ATOM 416 CG ARG A 24 -12.532 1.134 1.219 1.00 0.00 C ATOM 417 CD ARG A 24 -13.304 2.137 0.382 1.00 0.00 C ATOM 418 NE ARG A 24 -12.585 3.392 0.181 1.00 0.00 N ATOM 419 CZ ARG A 24 -11.793 3.648 -0.868 1.00 0.00 C ATOM 420 NH1 ARG A 24 -11.593 2.727 -1.809 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.197 4.831 -0.975 1.00 0.00 N ATOM 0 H ARG A 24 -10.987 -1.993 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.848 -0.717 1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.864 0.661 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.370 -0.075 -0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.222 0.582 1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.842 1.661 1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.528 1.695 -0.589 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.258 2.346 0.865 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.693 4.121 0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.045 1.816 -1.735 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.988 2.933 -2.604 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.343 5.542 -0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.593 5.028 -1.773 1.00 0.00 H new ATOM 435 N PRO A 25 -12.519 -2.394 2.774 1.00 0.00 N ATOM 436 CA PRO A 25 -13.477 -3.312 3.398 1.00 0.00 C ATOM 437 C PRO A 25 -14.928 -2.922 3.254 1.00 0.00 C ATOM 438 O PRO A 25 -15.303 -1.748 3.245 1.00 0.00 O ATOM 439 CB PRO A 25 -13.038 -3.400 4.833 1.00 0.00 C ATOM 440 CG PRO A 25 -11.630 -2.920 4.845 1.00 0.00 C ATOM 441 CD PRO A 25 -11.406 -2.082 3.645 1.00 0.00 C ATOM 0 HA PRO A 25 -13.458 -4.277 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.668 -2.785 5.475 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.108 -4.423 5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.434 -2.345 5.750 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.942 -3.766 4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.385 -1.022 3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.453 -2.315 3.170 1.00 0.00 H new ATOM 449 N SER A 26 -15.720 -3.973 3.134 1.00 0.00 N ATOM 450 CA SER A 26 -17.154 -3.911 2.972 1.00 0.00 C ATOM 451 C SER A 26 -17.800 -3.066 4.003 1.00 0.00 C ATOM 452 O SER A 26 -18.786 -2.373 3.742 1.00 0.00 O ATOM 453 CB SER A 26 -17.701 -5.293 3.084 1.00 0.00 C ATOM 454 OG SER A 26 -17.151 -6.158 2.105 1.00 0.00 O ATOM 0 H SER A 26 -15.363 -4.929 3.148 1.00 0.00 H new ATOM 0 HA SER A 26 -17.363 -3.470 1.997 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.490 -5.688 4.078 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.785 -5.265 2.976 1.00 0.00 H new ATOM 0 HG SER A 26 -17.531 -7.055 2.210 1.00 0.00 H new ATOM 460 N ASP A 27 -17.212 -3.130 5.162 1.00 0.00 N ATOM 461 CA ASP A 27 -17.661 -2.363 6.293 1.00 0.00 C ATOM 462 C ASP A 27 -18.928 -2.942 6.936 1.00 0.00 C ATOM 463 O ASP A 27 -19.016 -2.920 8.181 1.00 0.00 O ATOM 464 CB ASP A 27 -17.856 -0.951 5.802 1.00 0.00 C ATOM 465 CG ASP A 27 -19.215 -0.350 6.124 1.00 0.00 C ATOM 466 OD1 ASP A 27 -19.389 0.150 7.255 1.00 0.00 O ATOM 467 OD2 ASP A 27 -20.103 -0.379 5.246 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.820 -3.407 6.193 1.00 0.00 O ATOM 0 H ASP A 27 -16.402 -3.719 5.353 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.920 -2.393 7.092 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -17.082 -0.319 6.237 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.712 -0.933 4.722 1.00 0.00 H new ATOM 474 N LYS B 1 -15.733 6.286 3.006 1.00 0.00 N ATOM 475 CA LYS B 1 -14.753 5.172 2.852 1.00 0.00 C ATOM 476 C LYS B 1 -14.918 4.123 3.949 1.00 0.00 C ATOM 477 O LYS B 1 -15.730 4.284 4.863 1.00 0.00 O ATOM 478 CB LYS B 1 -13.326 5.745 2.908 1.00 0.00 C ATOM 479 CG LYS B 1 -12.971 6.714 1.785 1.00 0.00 C ATOM 480 CD LYS B 1 -11.805 7.601 2.183 1.00 0.00 C ATOM 481 CE LYS B 1 -10.926 7.952 0.995 1.00 0.00 C ATOM 482 NZ LYS B 1 -11.715 8.459 -0.165 1.00 0.00 N ATOM 0 H1 LYS B 1 -16.286 6.385 2.131 1.00 0.00 H new ATOM 0 H2 LYS B 1 -16.374 6.078 3.798 1.00 0.00 H new ATOM 0 H3 LYS B 1 -15.224 7.173 3.196 1.00 0.00 H new ATOM 0 HA LYS B 1 -14.935 4.689 1.892 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.194 6.255 3.862 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -12.618 4.917 2.889 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -12.717 6.155 0.884 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -13.837 7.331 1.544 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -12.184 8.517 2.636 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -11.206 7.095 2.940 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -10.199 8.707 1.295 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -10.362 7.070 0.690 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -11.071 8.873 -0.869 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -12.241 7.673 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -12.384 9.185 0.161 1.00 0.00 H new ATOM 498 N LEU B 2 -14.144 3.042 3.827 1.00 0.00 N ATOM 499 CA LEU B 2 -14.170 1.933 4.771 1.00 0.00 C ATOM 500 C LEU B 2 -14.245 2.351 6.267 1.00 0.00 C ATOM 501 O LEU B 2 -14.026 3.500 6.657 1.00 0.00 O ATOM 502 CB LEU B 2 -12.983 0.999 4.508 1.00 0.00 C ATOM 503 CG LEU B 2 -11.688 1.451 5.103 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.536 0.751 4.489 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.530 2.890 4.875 1.00 0.00 C ATOM 0 H LEU B 2 -13.479 2.915 3.064 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.106 1.403 4.592 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.222 0.011 4.901 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.854 0.892 3.431 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.709 1.223 6.169 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.611 1.104 4.945 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.634 -0.322 4.651 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.514 0.956 3.419 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.587 3.225 5.307 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.530 3.091 3.804 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.355 3.426 5.345 1.00 0.00 H new ATOM 517 N PRO B 3 -14.574 1.343 7.079 1.00 0.00 N ATOM 518 CA PRO B 3 -14.746 1.378 8.548 1.00 0.00 C ATOM 519 C PRO B 3 -13.607 1.976 9.335 1.00 0.00 C ATOM 520 O PRO B 3 -12.490 2.130 8.850 1.00 0.00 O ATOM 521 CB PRO B 3 -14.837 -0.088 8.926 1.00 0.00 C ATOM 522 CG PRO B 3 -15.306 -0.766 7.701 1.00 0.00 C ATOM 523 CD PRO B 3 -14.801 0.029 6.548 1.00 0.00 C ATOM 0 HA PRO B 3 -15.605 2.006 8.783 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.869 -0.475 9.246 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.531 -0.241 9.753 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.932 -1.789 7.658 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.394 -0.823 7.684 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.883 -0.399 6.145 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.526 0.051 5.735 1.00 0.00 H new ATOM 531 N PRO B 4 -13.900 2.282 10.603 1.00 0.00 N ATOM 532 CA PRO B 4 -12.954 2.822 11.563 1.00 0.00 C ATOM 533 C PRO B 4 -11.742 1.972 11.723 1.00 0.00 C ATOM 534 O PRO B 4 -11.763 0.765 11.475 1.00 0.00 O ATOM 535 CB PRO B 4 -13.761 2.851 12.815 1.00 0.00 C ATOM 536 CG PRO B 4 -15.099 3.080 12.311 1.00 0.00 C ATOM 537 CD PRO B 4 -15.202 2.109 11.244 1.00 0.00 C ATOM 0 HA PRO B 4 -12.556 3.791 11.262 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.689 1.914 13.368 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.438 3.645 13.489 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.855 2.920 13.080 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.226 4.099 11.946 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.349 1.096 11.618 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.029 2.322 10.567 1.00 0.00 H new ATOM 545 N GLY B 5 -10.679 2.624 12.119 1.00 0.00 N ATOM 546 CA GLY B 5 -9.432 1.948 12.288 1.00 0.00 C ATOM 547 C GLY B 5 -8.735 1.662 10.965 1.00 0.00 C ATOM 548 O GLY B 5 -7.507 1.581 10.916 1.00 0.00 O ATOM 0 H GLY B 5 -10.658 3.622 12.329 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.778 2.553 12.915 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.601 1.009 12.815 1.00 0.00 H new ATOM 552 N TRP B 6 -9.518 1.519 9.883 1.00 0.00 N ATOM 553 CA TRP B 6 -8.974 1.254 8.571 1.00 0.00 C ATOM 554 C TRP B 6 -8.304 2.487 8.015 1.00 0.00 C ATOM 555 O TRP B 6 -8.706 3.617 8.304 1.00 0.00 O ATOM 556 CB TRP B 6 -10.078 0.869 7.592 1.00 0.00 C ATOM 557 CG TRP B 6 -10.449 -0.556 7.539 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.679 -1.024 7.734 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.647 -1.664 7.211 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.695 -2.386 7.679 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.442 -2.812 7.341 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.332 -1.809 6.855 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.929 -4.089 7.120 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.833 -3.056 6.626 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.608 -4.173 6.762 1.00 0.00 C ATOM 0 H TRP B 6 -10.536 1.586 9.908 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.259 0.439 8.682 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -10.970 1.444 7.842 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.770 1.178 6.593 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.548 -0.408 7.912 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.502 -2.983 7.859 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.696 -0.942 6.757 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.543 -4.971 7.226 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.800 -3.164 6.330 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.170 -5.144 6.583 1.00 0.00 H new ATOM 576 N GLU B 7 -7.324 2.261 7.171 1.00 0.00 N ATOM 577 CA GLU B 7 -6.635 3.345 6.511 1.00 0.00 C ATOM 578 C GLU B 7 -5.875 2.827 5.317 1.00 0.00 C ATOM 579 O GLU B 7 -4.825 2.194 5.451 1.00 0.00 O ATOM 580 CB GLU B 7 -5.699 4.105 7.444 1.00 0.00 C ATOM 581 CG GLU B 7 -4.847 3.222 8.348 1.00 0.00 C ATOM 582 CD GLU B 7 -3.820 4.012 9.136 1.00 0.00 C ATOM 583 OE1 GLU B 7 -2.753 4.328 8.571 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.084 4.313 10.320 1.00 0.00 O ATOM 0 H GLU B 7 -6.985 1.331 6.925 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.396 4.052 6.182 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.039 4.731 6.844 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.293 4.774 8.067 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -5.495 2.684 9.040 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.337 2.473 7.742 1.00 0.00 H new ATOM 591 N LYS B 8 -6.431 3.100 4.151 1.00 0.00 N ATOM 592 CA LYS B 8 -5.829 2.669 2.896 1.00 0.00 C ATOM 593 C LYS B 8 -4.337 3.031 2.904 1.00 0.00 C ATOM 594 O LYS B 8 -3.983 4.190 3.135 1.00 0.00 O ATOM 595 CB LYS B 8 -6.509 3.372 1.689 1.00 0.00 C ATOM 596 CG LYS B 8 -6.216 2.706 0.345 1.00 0.00 C ATOM 597 CD LYS B 8 -6.992 3.366 -0.786 1.00 0.00 C ATOM 598 CE LYS B 8 -6.369 3.073 -2.143 1.00 0.00 C ATOM 599 NZ LYS B 8 -6.190 4.310 -2.954 1.00 0.00 N ATOM 0 H LYS B 8 -7.302 3.620 4.044 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.961 1.592 2.798 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.587 3.388 1.849 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.177 4.410 1.650 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.148 2.762 0.135 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.476 1.649 0.397 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.023 3.012 -0.775 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.023 4.444 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -5.402 2.589 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -7.000 2.371 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -5.763 4.066 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -7.115 4.759 -3.112 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -5.567 4.970 -2.447 1.00 0.00 H new ATOM 613 N ARG B 9 -3.468 2.053 2.667 1.00 0.00 N ATOM 614 CA ARG B 9 -2.024 2.300 2.668 1.00 0.00 C ATOM 615 C ARG B 9 -1.382 1.839 1.363 1.00 0.00 C ATOM 616 O ARG B 9 -1.263 0.639 1.116 1.00 0.00 O ATOM 617 CB ARG B 9 -1.367 1.592 3.856 1.00 0.00 C ATOM 618 CG ARG B 9 -0.130 2.302 4.379 1.00 0.00 C ATOM 619 CD ARG B 9 0.552 1.501 5.477 1.00 0.00 C ATOM 620 NE ARG B 9 -0.325 1.193 6.556 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.467 1.948 7.624 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.036 3.178 7.693 1.00 0.00 N ATOM 623 NH2 ARG B 9 -1.126 1.441 8.613 1.00 0.00 N ATOM 0 H ARG B 9 -3.733 1.087 2.473 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.868 3.375 2.760 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.094 1.504 4.663 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.096 0.579 3.560 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.570 2.467 3.560 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.408 3.284 4.763 1.00 0.00 H new ATOM 0 HD2 ARG B 9 0.943 0.575 5.056 1.00 0.00 H new ATOM 0 HD3 ARG B 9 1.405 2.064 5.856 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.876 0.336 6.497 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.551 3.564 6.901 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -0.093 3.735 8.537 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.507 0.498 8.542 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -1.265 1.984 9.465 1.00 0.00 H new ATOM 637 N CYS B 10 -0.974 2.799 0.528 1.00 0.00 N ATOM 638 CA CYS B 10 -0.353 2.478 -0.759 1.00 0.00 C ATOM 639 C CYS B 10 1.146 2.758 -0.753 1.00 0.00 C ATOM 640 O CYS B 10 1.577 3.911 -0.827 1.00 0.00 O ATOM 641 CB CYS B 10 -1.032 3.242 -1.902 1.00 0.00 C ATOM 642 SG CYS B 10 -2.801 3.589 -1.620 1.00 0.00 S ATOM 0 H CYS B 10 -1.062 3.797 0.718 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.491 1.409 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.508 4.185 -2.056 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.928 2.666 -2.822 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.393 2.510 -1.201 1.00 0.00 H new ATOM 647 N PHE B 11 1.933 1.683 -0.689 1.00 0.00 N ATOM 648 CA PHE B 11 3.386 1.791 -0.702 1.00 0.00 C ATOM 649 C PHE B 11 3.951 1.176 -1.986 1.00 0.00 C ATOM 650 O PHE B 11 3.546 0.083 -2.391 1.00 0.00 O ATOM 651 CB PHE B 11 4.014 1.095 0.526 1.00 0.00 C ATOM 652 CG PHE B 11 3.965 -0.405 0.475 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.926 -1.111 -0.245 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.973 -1.115 1.147 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.898 -2.498 -0.295 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.942 -2.503 1.101 1.00 0.00 C ATOM 657 CZ PHE B 11 3.906 -3.195 0.380 1.00 0.00 C ATOM 0 H PHE B 11 1.584 0.727 -0.628 1.00 0.00 H new ATOM 0 HA PHE B 11 3.640 2.850 -0.663 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.053 1.411 0.616 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.499 1.434 1.425 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.702 -0.573 -0.770 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.221 -0.581 1.709 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.647 -3.034 -0.859 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.168 -3.044 1.626 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.884 -4.274 0.345 1.00 0.00 H new ATOM 667 N TYR B 12 4.910 1.860 -2.598 1.00 0.00 N ATOM 668 CA TYR B 12 5.563 1.357 -3.795 1.00 0.00 C ATOM 669 C TYR B 12 6.607 0.343 -3.365 1.00 0.00 C ATOM 670 O TYR B 12 7.248 0.530 -2.330 1.00 0.00 O ATOM 671 CB TYR B 12 6.242 2.490 -4.581 1.00 0.00 C ATOM 672 CG TYR B 12 5.315 3.101 -5.606 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.242 2.600 -6.904 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.480 4.173 -5.277 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.390 3.140 -7.818 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.625 4.727 -6.191 1.00 0.00 C ATOM 677 CZ TYR B 12 3.575 4.209 -7.474 1.00 0.00 C ATOM 678 OH TYR B 12 2.717 4.747 -8.406 1.00 0.00 O ATOM 0 H TYR B 12 5.252 2.767 -2.282 1.00 0.00 H new ATOM 0 HA TYR B 12 4.818 0.902 -4.447 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.576 3.262 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.130 2.103 -5.080 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.871 1.770 -7.190 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.510 4.575 -4.275 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.348 2.734 -8.818 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.996 5.560 -5.914 1.00 0.00 H new ATOM 0 HH TYR B 12 2.627 4.130 -9.162 1.00 0.00 H new ATOM 688 N PHE B 13 6.793 -0.715 -4.137 1.00 0.00 N ATOM 689 CA PHE B 13 7.803 -1.716 -3.796 1.00 0.00 C ATOM 690 C PHE B 13 8.697 -1.975 -4.983 1.00 0.00 C ATOM 691 O PHE B 13 8.251 -2.499 -6.005 1.00 0.00 O ATOM 692 CB PHE B 13 7.183 -3.028 -3.356 1.00 0.00 C ATOM 693 CG PHE B 13 8.145 -3.870 -2.568 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.221 -3.729 -1.193 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.957 -4.821 -3.192 1.00 0.00 C ATOM 696 CE1 PHE B 13 9.087 -4.504 -0.447 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.817 -5.611 -2.457 1.00 0.00 C ATOM 698 CZ PHE B 13 9.889 -5.454 -1.077 1.00 0.00 C ATOM 0 H PHE B 13 6.270 -0.906 -4.992 1.00 0.00 H new ATOM 0 HA PHE B 13 8.381 -1.314 -2.964 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.299 -2.826 -2.751 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.850 -3.583 -4.233 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.594 -3.003 -0.697 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.911 -4.939 -4.265 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.143 -4.374 0.624 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.432 -6.348 -2.951 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.563 -6.066 -0.496 1.00 0.00 H new ATOM 708 N ASN B 14 9.963 -1.632 -4.836 1.00 0.00 N ATOM 709 CA ASN B 14 10.914 -1.853 -5.887 1.00 0.00 C ATOM 710 C ASN B 14 11.640 -3.141 -5.608 1.00 0.00 C ATOM 711 O ASN B 14 12.722 -3.118 -5.046 1.00 0.00 O ATOM 712 CB ASN B 14 11.935 -0.719 -6.035 1.00 0.00 C ATOM 713 CG ASN B 14 12.374 -0.088 -4.741 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.830 -0.372 -3.692 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.360 0.800 -4.823 1.00 0.00 N ATOM 0 H ASN B 14 10.348 -1.200 -3.996 1.00 0.00 H new ATOM 0 HA ASN B 14 10.360 -1.896 -6.825 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.814 -1.106 -6.550 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.507 0.055 -6.673 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.690 1.275 -3.983 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.787 1.006 -5.726 1.00 0.00 H new ATOM 722 N ARG B 15 11.023 -4.258 -5.965 1.00 0.00 N ATOM 723 CA ARG B 15 11.593 -5.573 -5.712 1.00 0.00 C ATOM 724 C ARG B 15 13.081 -5.674 -6.093 1.00 0.00 C ATOM 725 O ARG B 15 13.769 -6.572 -5.599 1.00 0.00 O ATOM 726 CB ARG B 15 10.729 -6.656 -6.369 1.00 0.00 C ATOM 727 CG ARG B 15 11.451 -7.955 -6.677 1.00 0.00 C ATOM 728 CD ARG B 15 11.159 -9.019 -5.626 1.00 0.00 C ATOM 729 NE ARG B 15 9.816 -9.583 -5.777 1.00 0.00 N ATOM 730 CZ ARG B 15 9.510 -10.585 -6.607 1.00 0.00 C ATOM 731 NH1 ARG B 15 10.448 -11.149 -7.365 1.00 0.00 N ATOM 732 NH2 ARG B 15 8.257 -11.023 -6.680 1.00 0.00 N ATOM 0 H ARG B 15 10.118 -4.279 -6.436 1.00 0.00 H new ATOM 0 HA ARG B 15 11.578 -5.740 -4.635 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.886 -6.873 -5.714 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.318 -6.258 -7.297 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.146 -8.318 -7.658 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.525 -7.773 -6.724 1.00 0.00 H new ATOM 0 HD2 ARG B 15 11.898 -9.817 -5.702 1.00 0.00 H new ATOM 0 HD3 ARG B 15 11.260 -8.584 -4.632 1.00 0.00 H new ATOM 0 HE ARG B 15 9.065 -9.185 -5.212 1.00 0.00 H new ATOM 0 HH11 ARG B 15 11.411 -10.817 -7.316 1.00 0.00 H new ATOM 0 HH12 ARG B 15 10.203 -11.913 -7.995 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.533 -10.595 -6.104 1.00 0.00 H new ATOM 0 HH22 ARG B 15 8.020 -11.787 -7.312 1.00 0.00 H new ATOM 746 N ILE B 16 13.622 -4.731 -6.893 1.00 0.00 N ATOM 747 CA ILE B 16 15.005 -4.742 -7.201 1.00 0.00 C ATOM 748 C ILE B 16 15.780 -4.481 -5.940 1.00 0.00 C ATOM 749 O ILE B 16 16.649 -5.251 -5.528 1.00 0.00 O ATOM 750 CB ILE B 16 15.318 -3.658 -8.183 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.814 -4.030 -9.571 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.796 -3.464 -8.146 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.134 -5.382 -9.713 1.00 0.00 C ATOM 0 H ILE B 16 13.096 -3.969 -7.320 1.00 0.00 H new ATOM 0 HA ILE B 16 15.273 -5.709 -7.628 1.00 0.00 H new ATOM 0 HB ILE B 16 14.816 -2.725 -7.927 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.113 -3.261 -9.895 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.659 -4.001 -10.259 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.078 -2.680 -8.848 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.100 -3.176 -7.140 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.292 -4.394 -8.423 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.822 -5.526 -10.748 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.831 -6.171 -9.431 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.260 -5.420 -9.062 1.00 0.00 H new ATOM 765 N THR B 17 15.390 -3.386 -5.321 1.00 0.00 N ATOM 766 CA THR B 17 15.943 -2.957 -4.076 1.00 0.00 C ATOM 767 C THR B 17 14.984 -3.322 -2.974 1.00 0.00 C ATOM 768 O THR B 17 15.065 -2.803 -1.859 1.00 0.00 O ATOM 769 CB THR B 17 16.228 -1.469 -4.155 1.00 0.00 C ATOM 770 OG1 THR B 17 15.111 -0.703 -3.758 1.00 0.00 O ATOM 771 CG2 THR B 17 16.634 -1.097 -5.561 1.00 0.00 C ATOM 0 H THR B 17 14.666 -2.766 -5.685 1.00 0.00 H new ATOM 0 HA THR B 17 16.889 -3.453 -3.859 1.00 0.00 H new ATOM 0 HB THR B 17 17.045 -1.249 -3.468 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.394 0.217 -3.574 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.837 -0.027 -5.610 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.531 -1.650 -5.839 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.827 -1.345 -6.250 1.00 0.00 H new ATOM 779 N GLY B 18 14.038 -4.203 -3.358 1.00 0.00 N ATOM 780 CA GLY B 18 12.952 -4.636 -2.503 1.00 0.00 C ATOM 781 C GLY B 18 12.560 -3.570 -1.516 1.00 0.00 C ATOM 782 O GLY B 18 12.168 -3.864 -0.387 1.00 0.00 O ATOM 0 H GLY B 18 14.021 -4.629 -4.284 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.090 -4.899 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.249 -5.537 -1.966 1.00 0.00 H new ATOM 786 N LYS B 19 12.711 -2.313 -1.942 1.00 0.00 N ATOM 787 CA LYS B 19 12.415 -1.193 -1.093 1.00 0.00 C ATOM 788 C LYS B 19 10.957 -0.825 -1.100 1.00 0.00 C ATOM 789 O LYS B 19 10.210 -1.163 -2.017 1.00 0.00 O ATOM 790 CB LYS B 19 13.226 -0.005 -1.525 1.00 0.00 C ATOM 791 CG LYS B 19 14.517 0.097 -0.795 1.00 0.00 C ATOM 792 CD LYS B 19 15.151 1.470 -0.951 1.00 0.00 C ATOM 793 CE LYS B 19 16.058 1.802 0.224 1.00 0.00 C ATOM 794 NZ LYS B 19 17.214 2.648 -0.184 1.00 0.00 N ATOM 0 H LYS B 19 13.038 -2.062 -2.875 1.00 0.00 H new ATOM 0 HA LYS B 19 12.672 -1.488 -0.076 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.421 -0.072 -2.595 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.647 0.904 -1.363 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.353 -0.109 0.263 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.204 -0.664 -1.165 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.726 1.503 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.370 2.225 -1.034 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.482 2.320 0.991 1.00 0.00 H new ATOM 0 HE3 LYS B 19 16.425 0.878 0.671 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 17.806 2.851 0.647 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 17.779 2.144 -0.897 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 16.865 3.541 -0.587 1.00 0.00 H new ATOM 808 N ARG B 20 10.566 -0.112 -0.069 1.00 0.00 N ATOM 809 CA ARG B 20 9.204 0.341 0.046 1.00 0.00 C ATOM 810 C ARG B 20 9.119 1.793 0.429 1.00 0.00 C ATOM 811 O ARG B 20 9.865 2.285 1.279 1.00 0.00 O ATOM 812 CB ARG B 20 8.432 -0.478 1.049 1.00 0.00 C ATOM 813 CG ARG B 20 8.817 -0.215 2.499 1.00 0.00 C ATOM 814 CD ARG B 20 8.510 -1.415 3.381 1.00 0.00 C ATOM 815 NE ARG B 20 8.983 -1.227 4.753 1.00 0.00 N ATOM 816 CZ ARG B 20 8.982 -2.188 5.682 1.00 0.00 C ATOM 817 NH1 ARG B 20 8.535 -3.408 5.392 1.00 0.00 N ATOM 818 NH2 ARG B 20 9.430 -1.927 6.905 1.00 0.00 N ATOM 0 H ARG B 20 11.174 0.166 0.701 1.00 0.00 H new ATOM 0 HA ARG B 20 8.760 0.215 -0.942 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.368 -0.275 0.925 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.583 -1.535 0.831 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.880 0.019 2.558 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.277 0.657 2.868 1.00 0.00 H new ATOM 0 HD2 ARG B 20 7.434 -1.592 3.390 1.00 0.00 H new ATOM 0 HD3 ARG B 20 8.975 -2.305 2.957 1.00 0.00 H new ATOM 0 HE ARG B 20 9.335 -0.307 5.016 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.190 -3.615 4.455 1.00 0.00 H new ATOM 0 HH12 ARG B 20 8.538 -4.135 6.107 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.774 -0.994 7.134 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.430 -2.659 7.615 1.00 0.00 H new ATOM 832 N GLN B 21 8.189 2.462 -0.210 1.00 0.00 N ATOM 833 CA GLN B 21 7.952 3.858 0.035 1.00 0.00 C ATOM 834 C GLN B 21 6.505 4.179 -0.259 1.00 0.00 C ATOM 835 O GLN B 21 5.937 3.630 -1.196 1.00 0.00 O ATOM 836 CB GLN B 21 8.835 4.707 -0.850 1.00 0.00 C ATOM 837 CG GLN B 21 9.632 3.912 -1.843 1.00 0.00 C ATOM 838 CD GLN B 21 10.680 4.725 -2.554 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.264 5.511 -3.526 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.865 4.647 -2.229 1.00 0.00 N flip ATOM 0 H GLN B 21 7.577 2.050 -0.914 1.00 0.00 H new ATOM 0 HA GLN B 21 8.181 4.074 1.079 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.215 5.425 -1.386 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.518 5.281 -0.224 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.114 3.081 -1.329 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.955 3.481 -2.580 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.146 4.026 -1.470 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.566 5.204 -2.718 1.00 0.00 H new ATOM 849 N PHE B 22 5.915 5.097 0.482 1.00 0.00 N ATOM 850 CA PHE B 22 4.535 5.494 0.209 1.00 0.00 C ATOM 851 C PHE B 22 4.540 6.533 -0.919 1.00 0.00 C ATOM 852 O PHE B 22 3.845 7.550 -0.861 1.00 0.00 O ATOM 853 CB PHE B 22 3.906 6.091 1.461 1.00 0.00 C ATOM 854 CG PHE B 22 3.772 5.114 2.596 1.00 0.00 C ATOM 855 CD1 PHE B 22 3.089 3.912 2.426 1.00 0.00 C ATOM 856 CD2 PHE B 22 4.333 5.390 3.840 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.969 3.013 3.468 1.00 0.00 C ATOM 858 CE2 PHE B 22 4.216 4.493 4.884 1.00 0.00 C ATOM 859 CZ PHE B 22 3.534 3.306 4.695 1.00 0.00 C ATOM 0 H PHE B 22 6.355 5.579 1.266 1.00 0.00 H new ATOM 0 HA PHE B 22 3.952 4.623 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.508 6.937 1.791 1.00 0.00 H new ATOM 0 HB3 PHE B 22 2.919 6.481 1.211 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.648 3.680 1.468 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.866 6.317 3.991 1.00 0.00 H new ATOM 0 HE1 PHE B 22 2.436 2.085 3.324 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.656 4.718 5.844 1.00 0.00 H new ATOM 0 HZ PHE B 22 3.442 2.604 5.510 1.00 0.00 H new ATOM 869 N GLU B 23 5.397 6.285 -1.907 1.00 0.00 N ATOM 870 CA GLU B 23 5.611 7.178 -3.023 1.00 0.00 C ATOM 871 C GLU B 23 5.839 6.478 -4.312 1.00 0.00 C ATOM 872 O GLU B 23 6.479 5.433 -4.355 1.00 0.00 O ATOM 873 CB GLU B 23 6.887 7.966 -2.769 1.00 0.00 C ATOM 874 CG GLU B 23 7.877 7.916 -3.936 1.00 0.00 C ATOM 875 CD GLU B 23 9.167 8.667 -3.662 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.822 8.373 -2.638 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.524 9.546 -4.473 1.00 0.00 O ATOM 0 H GLU B 23 5.968 5.441 -1.947 1.00 0.00 H new ATOM 0 HA GLU B 23 4.710 7.787 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.629 9.005 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.373 7.578 -1.874 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.111 6.875 -4.160 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.403 8.334 -4.824 1.00 0.00 H new ATOM 884 N ARG B 24 5.468 7.187 -5.362 1.00 0.00 N ATOM 885 CA ARG B 24 5.765 6.774 -6.690 1.00 0.00 C ATOM 886 C ARG B 24 7.145 7.335 -6.961 1.00 0.00 C ATOM 887 O ARG B 24 7.342 8.546 -7.084 1.00 0.00 O ATOM 888 CB ARG B 24 4.724 7.261 -7.662 1.00 0.00 C ATOM 889 CG ARG B 24 5.080 6.906 -9.065 1.00 0.00 C ATOM 890 CD ARG B 24 4.294 7.727 -10.064 1.00 0.00 C ATOM 891 NE ARG B 24 3.621 6.900 -11.062 1.00 0.00 N ATOM 892 CZ ARG B 24 2.356 6.479 -10.970 1.00 0.00 C ATOM 893 NH1 ARG B 24 1.606 6.805 -9.919 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.836 5.732 -11.938 1.00 0.00 N ATOM 0 H ARG B 24 4.952 8.065 -5.301 1.00 0.00 H new ATOM 0 HA ARG B 24 5.753 5.691 -6.810 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.757 6.826 -7.410 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.620 8.342 -7.574 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.147 7.065 -9.222 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.888 5.846 -9.233 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.553 8.326 -9.534 1.00 0.00 H new ATOM 0 HD3 ARG B 24 4.966 8.422 -10.567 1.00 0.00 H new ATOM 0 HE ARG B 24 4.154 6.624 -11.887 1.00 0.00 H new ATOM 0 HH11 ARG B 24 1.996 7.382 -9.174 1.00 0.00 H new ATOM 0 HH12 ARG B 24 0.642 6.478 -9.860 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.402 5.481 -12.749 1.00 0.00 H new ATOM 0 HH22 ARG B 24 0.871 5.409 -11.870 1.00 0.00 H new ATOM 908 N PRO B 25 8.118 6.436 -6.979 1.00 0.00 N ATOM 909 CA PRO B 25 9.535 6.767 -7.144 1.00 0.00 C ATOM 910 C PRO B 25 9.845 7.515 -8.414 1.00 0.00 C ATOM 911 O PRO B 25 9.033 7.564 -9.338 1.00 0.00 O ATOM 912 CB PRO B 25 10.227 5.429 -7.077 1.00 0.00 C ATOM 913 CG PRO B 25 9.253 4.507 -6.452 1.00 0.00 C ATOM 914 CD PRO B 25 7.898 5.000 -6.808 1.00 0.00 C ATOM 0 HA PRO B 25 9.875 7.459 -6.374 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.510 5.084 -8.071 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.142 5.490 -6.488 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.400 3.489 -6.812 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.383 4.484 -5.370 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.524 4.535 -7.720 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.171 4.792 -6.023 1.00 0.00 H new ATOM 922 N SER B 26 11.032 8.122 -8.400 1.00 0.00 N ATOM 923 CA SER B 26 11.566 8.933 -9.497 1.00 0.00 C ATOM 924 C SER B 26 10.947 8.617 -10.817 1.00 0.00 C ATOM 925 O SER B 26 10.561 9.507 -11.577 1.00 0.00 O ATOM 926 CB SER B 26 13.052 8.728 -9.590 1.00 0.00 C ATOM 927 OG SER B 26 13.614 9.432 -10.686 1.00 0.00 O ATOM 0 H SER B 26 11.667 8.062 -7.604 1.00 0.00 H new ATOM 0 HA SER B 26 11.325 9.971 -9.269 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.523 9.060 -8.665 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.266 7.664 -9.693 1.00 0.00 H new ATOM 0 HG SER B 26 14.581 9.276 -10.714 1.00 0.00 H new ATOM 933 N ASP B 27 10.818 7.341 -11.035 1.00 0.00 N ATOM 934 CA ASP B 27 10.190 6.822 -12.223 1.00 0.00 C ATOM 935 C ASP B 27 11.026 7.032 -13.494 1.00 0.00 C ATOM 936 O ASP B 27 11.743 8.052 -13.584 1.00 0.00 O ATOM 937 CB ASP B 27 8.841 7.481 -12.295 1.00 0.00 C ATOM 938 CG ASP B 27 8.506 8.098 -13.644 1.00 0.00 C ATOM 939 OD1 ASP B 27 8.846 9.281 -13.858 1.00 0.00 O ATOM 940 OD2 ASP B 27 7.903 7.399 -14.483 1.00 0.00 O ATOM 941 OXT ASP B 27 10.952 6.165 -14.390 1.00 0.00 O ATOM 0 H ASP B 27 11.147 6.622 -10.390 1.00 0.00 H new ATOM 0 HA ASP B 27 10.094 5.738 -12.164 1.00 0.00 H new ATOM 0 HB2 ASP B 27 8.078 6.743 -12.049 1.00 0.00 H new ATOM 0 HB3 ASP B 27 8.790 8.258 -11.533 1.00 0.00 H new