USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -159:sc= -0.0293 (180deg=-0.257) USER MOD Single : A 6 SER OG : rot -30:sc= 0.277 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot -71:sc= 1.13 USER MOD Single : A 19 LYS NZ :NH3+ 141:sc= -0.431 (180deg=-1.47!) USER MOD Single : A 22 GLN : amide:sc= -1.98! C(o=-2!,f=-2!) USER MOD Single : A 24 GLN : amide:sc= -0.639 X(o=-0.64,f=-0.69) USER MOD Single : A 26 ASN : amide:sc= 0.0934 X(o=0.093,f=-0.096) USER MOD Single : A 27 MET CE :methyl -121:sc= -0.97 (180deg=-2.81!) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0362 (180deg=-0.237) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 170:sc=-0.00124 (180deg=-0.131) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -5.32! C(o=-5.3!,f=-9.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.603 10.766 14.458 1.00 0.00 N ATOM 2 CA GLY A 1 -4.078 10.867 14.634 1.00 0.00 C ATOM 3 C GLY A 1 -4.670 9.638 15.289 1.00 0.00 C ATOM 4 O GLY A 1 -4.030 9.001 16.126 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.200 11.719 14.349 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.185 10.306 15.292 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.392 10.202 13.610 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.309 11.744 15.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.547 11.018 13.662 1.00 0.00 H new ATOM 10 N ARG A 2 -5.896 9.308 14.907 1.00 0.00 N ATOM 11 CA ARG A 2 -6.583 8.149 15.462 1.00 0.00 C ATOM 12 C ARG A 2 -7.404 7.431 14.395 1.00 0.00 C ATOM 13 O ARG A 2 -8.110 6.466 14.691 1.00 0.00 O ATOM 14 CB ARG A 2 -7.489 8.585 16.612 1.00 0.00 C ATOM 15 CG ARG A 2 -6.731 9.133 17.810 1.00 0.00 C ATOM 16 CD ARG A 2 -7.675 9.569 18.917 1.00 0.00 C ATOM 17 NE ARG A 2 -6.959 10.156 20.046 1.00 0.00 N ATOM 18 CZ ARG A 2 -7.558 10.777 21.059 1.00 0.00 C ATOM 19 NH1 ARG A 2 -8.878 10.891 21.083 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.834 11.284 22.047 1.00 0.00 N ATOM 0 H ARG A 2 -6.436 9.827 14.214 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.831 7.454 15.835 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.180 9.347 16.250 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.091 7.734 16.932 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.051 8.371 18.190 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.119 9.980 17.498 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.386 10.294 18.522 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.252 8.711 19.260 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.941 10.086 20.059 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.437 10.502 20.324 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.335 11.367 21.861 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.818 11.198 22.031 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.293 11.760 22.823 1.00 0.00 H new ATOM 34 N ARG A 3 -7.307 7.901 13.154 1.00 0.00 N ATOM 35 CA ARG A 3 -8.047 7.295 12.053 1.00 0.00 C ATOM 36 C ARG A 3 -7.126 6.435 11.187 1.00 0.00 C ATOM 37 O ARG A 3 -6.764 5.324 11.572 1.00 0.00 O ATOM 38 CB ARG A 3 -8.721 8.376 11.200 1.00 0.00 C ATOM 39 CG ARG A 3 -9.523 9.390 12.002 1.00 0.00 C ATOM 40 CD ARG A 3 -10.663 8.735 12.768 1.00 0.00 C ATOM 41 NE ARG A 3 -10.244 8.277 14.091 1.00 0.00 N ATOM 42 CZ ARG A 3 -10.910 7.373 14.803 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.001 6.804 14.306 1.00 0.00 N ATOM 44 NH2 ARG A 3 -10.482 7.031 16.011 1.00 0.00 N ATOM 0 H ARG A 3 -6.726 8.696 12.887 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.819 6.652 12.477 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.956 8.903 10.630 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.382 7.895 10.479 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.863 9.903 12.702 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.926 10.148 11.330 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.483 9.445 12.874 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.045 7.889 12.196 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.393 8.673 14.490 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.331 7.060 13.375 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.510 6.111 14.855 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.641 7.462 16.395 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.994 6.337 16.556 1.00 0.00 H new ATOM 58 N ARG A 4 -6.743 6.957 10.021 1.00 0.00 N ATOM 59 CA ARG A 4 -5.866 6.236 9.109 1.00 0.00 C ATOM 60 C ARG A 4 -4.643 7.071 8.752 1.00 0.00 C ATOM 61 O ARG A 4 -3.779 6.628 7.998 1.00 0.00 O ATOM 62 CB ARG A 4 -6.619 5.848 7.833 1.00 0.00 C ATOM 63 CG ARG A 4 -7.800 4.919 8.073 1.00 0.00 C ATOM 64 CD ARG A 4 -7.400 3.714 8.908 1.00 0.00 C ATOM 65 NE ARG A 4 -6.247 3.014 8.343 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.204 1.698 8.147 1.00 0.00 C ATOM 67 NH1 ARG A 4 -7.242 0.940 8.476 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.121 1.140 7.623 1.00 0.00 N ATOM 0 H ARG A 4 -7.029 7.878 9.689 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.532 5.330 9.615 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.976 6.754 7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.924 5.366 7.145 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.597 5.465 8.578 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.201 4.583 7.116 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.166 4.037 9.922 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.243 3.026 8.979 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.429 3.566 8.084 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.076 1.365 8.880 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.206 -0.068 8.324 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.320 1.719 7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.089 0.132 7.473 1.00 0.00 H new ATOM 82 N ARG A 5 -4.572 8.283 9.294 1.00 0.00 N ATOM 83 CA ARG A 5 -3.441 9.164 9.032 1.00 0.00 C ATOM 84 C ARG A 5 -2.277 8.818 9.955 1.00 0.00 C ATOM 85 O ARG A 5 -1.532 9.690 10.399 1.00 0.00 O ATOM 86 CB ARG A 5 -3.847 10.629 9.204 1.00 0.00 C ATOM 87 CG ARG A 5 -4.374 10.965 10.590 1.00 0.00 C ATOM 88 CD ARG A 5 -3.366 11.774 11.391 1.00 0.00 C ATOM 89 NE ARG A 5 -2.849 12.910 10.635 1.00 0.00 N ATOM 90 CZ ARG A 5 -2.196 13.929 11.186 1.00 0.00 C ATOM 91 NH1 ARG A 5 -1.976 13.950 12.494 1.00 0.00 N ATOM 92 NH2 ARG A 5 -1.758 14.925 10.429 1.00 0.00 N ATOM 0 H ARG A 5 -5.281 8.675 9.914 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.121 9.019 8.000 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.985 11.262 8.991 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.612 10.873 8.467 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.303 11.527 10.500 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.609 10.044 11.124 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.835 12.132 12.307 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.538 11.130 11.688 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.997 12.923 9.626 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.308 13.183 13.079 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.475 14.733 12.914 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.922 14.911 9.422 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.257 15.706 10.853 1.00 0.00 H new ATOM 106 N SER A 6 -2.125 7.526 10.218 1.00 0.00 N ATOM 107 CA SER A 6 -1.065 7.030 11.089 1.00 0.00 C ATOM 108 C SER A 6 -0.432 5.777 10.495 1.00 0.00 C ATOM 109 O SER A 6 0.598 5.300 10.972 1.00 0.00 O ATOM 110 CB SER A 6 -1.611 6.736 12.487 1.00 0.00 C ATOM 111 OG SER A 6 -0.589 6.253 13.341 1.00 0.00 O ATOM 0 H SER A 6 -2.728 6.797 9.837 1.00 0.00 H new ATOM 0 HA SER A 6 -0.300 7.802 11.172 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.045 7.642 12.910 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.412 6.000 12.421 1.00 0.00 H new ATOM 0 HG SER A 6 0.080 5.771 12.811 1.00 0.00 H new ATOM 117 N VAL A 7 -1.063 5.254 9.451 1.00 0.00 N ATOM 118 CA VAL A 7 -0.563 4.080 8.749 1.00 0.00 C ATOM 119 C VAL A 7 -0.877 4.208 7.263 1.00 0.00 C ATOM 120 O VAL A 7 -0.110 3.773 6.404 1.00 0.00 O ATOM 121 CB VAL A 7 -1.172 2.772 9.277 1.00 0.00 C ATOM 122 CG1 VAL A 7 -2.650 2.717 8.948 1.00 0.00 C ATOM 123 CG2 VAL A 7 -0.452 1.585 8.671 1.00 0.00 C ATOM 0 H VAL A 7 -1.931 5.630 9.069 1.00 0.00 H new ATOM 0 HA VAL A 7 0.513 4.036 8.919 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.055 2.737 10.360 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.073 1.786 9.326 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.158 3.562 9.413 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.784 2.763 7.867 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.890 0.662 9.050 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.551 1.615 7.586 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.604 1.624 8.940 1.00 0.00 H new ATOM 133 N GLN A 8 -2.024 4.813 6.985 1.00 0.00 N ATOM 134 CA GLN A 8 -2.488 5.038 5.625 1.00 0.00 C ATOM 135 C GLN A 8 -2.340 6.512 5.281 1.00 0.00 C ATOM 136 O GLN A 8 -3.277 7.296 5.434 1.00 0.00 O ATOM 137 CB GLN A 8 -3.945 4.618 5.505 1.00 0.00 C ATOM 138 CG GLN A 8 -4.515 4.770 4.104 1.00 0.00 C ATOM 139 CD GLN A 8 -5.972 4.357 4.020 1.00 0.00 C ATOM 140 OE1 GLN A 8 -6.873 5.173 4.212 1.00 0.00 O ATOM 141 NE2 GLN A 8 -6.210 3.084 3.728 1.00 0.00 N ATOM 0 H GLN A 8 -2.661 5.163 7.701 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.892 4.445 4.931 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.040 3.577 5.815 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.543 5.212 6.197 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.416 5.808 3.786 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.929 4.167 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.432 2.442 3.576 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.170 2.748 3.655 1.00 0.00 H new ATOM 150 N TRP A 9 -1.159 6.877 4.817 1.00 0.00 N ATOM 151 CA TRP A 9 -0.863 8.261 4.490 1.00 0.00 C ATOM 152 C TRP A 9 0.068 8.370 3.280 1.00 0.00 C ATOM 153 O TRP A 9 -0.379 8.268 2.137 1.00 0.00 O ATOM 154 CB TRP A 9 -0.255 8.939 5.722 1.00 0.00 C ATOM 155 CG TRP A 9 0.396 7.984 6.690 1.00 0.00 C ATOM 156 CD1 TRP A 9 0.291 8.022 8.040 1.00 0.00 C ATOM 157 CD2 TRP A 9 1.231 6.853 6.396 1.00 0.00 C ATOM 158 NE1 TRP A 9 1.025 7.018 8.606 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.609 6.283 7.621 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.698 6.271 5.226 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.433 5.166 7.704 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.503 5.164 5.304 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.867 4.617 6.532 1.00 0.00 C ATOM 0 H TRP A 9 -0.386 6.232 4.657 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.788 8.768 4.214 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.486 9.668 5.394 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.037 9.491 6.243 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.291 8.745 8.592 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.120 6.847 9.607 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.430 6.685 4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.718 4.749 8.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.862 4.707 4.394 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.503 3.744 6.557 1.00 0.00 H new ATOM 174 N CYS A 10 1.358 8.580 3.535 1.00 0.00 N ATOM 175 CA CYS A 10 2.350 8.669 2.467 1.00 0.00 C ATOM 176 C CYS A 10 2.467 7.330 1.743 1.00 0.00 C ATOM 177 O CYS A 10 3.277 7.170 0.831 1.00 0.00 O ATOM 178 CB CYS A 10 3.713 9.045 3.046 1.00 0.00 C ATOM 179 SG CYS A 10 3.875 10.785 3.554 1.00 0.00 S ATOM 0 H CYS A 10 1.741 8.692 4.474 1.00 0.00 H new ATOM 0 HA CYS A 10 2.029 9.436 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.913 8.410 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.480 8.825 2.304 1.00 0.00 H new ATOM 184 N ALA A 11 1.651 6.378 2.179 1.00 0.00 N ATOM 185 CA ALA A 11 1.625 5.036 1.628 1.00 0.00 C ATOM 186 C ALA A 11 1.124 5.028 0.189 1.00 0.00 C ATOM 187 O ALA A 11 0.003 4.599 -0.090 1.00 0.00 O ATOM 188 CB ALA A 11 0.756 4.148 2.508 1.00 0.00 C ATOM 0 H ALA A 11 0.982 6.522 2.935 1.00 0.00 H new ATOM 0 HA ALA A 11 2.643 4.647 1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.734 3.139 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.168 4.120 3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.257 4.548 2.541 1.00 0.00 H new ATOM 194 N VAL A 12 1.962 5.508 -0.719 1.00 0.00 N ATOM 195 CA VAL A 12 1.618 5.552 -2.132 1.00 0.00 C ATOM 196 C VAL A 12 1.666 4.150 -2.725 1.00 0.00 C ATOM 197 O VAL A 12 0.865 3.795 -3.591 1.00 0.00 O ATOM 198 CB VAL A 12 2.572 6.490 -2.908 1.00 0.00 C ATOM 199 CG1 VAL A 12 3.674 5.716 -3.622 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.793 7.353 -3.889 1.00 0.00 C ATOM 0 H VAL A 12 2.889 5.874 -0.500 1.00 0.00 H new ATOM 0 HA VAL A 12 0.606 5.946 -2.224 1.00 0.00 H new ATOM 0 HB VAL A 12 3.055 7.141 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.321 6.413 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.262 5.161 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.228 5.020 -4.332 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.481 8.006 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.270 6.714 -4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.068 7.958 -3.345 1.00 0.00 H new ATOM 210 N SER A 13 2.620 3.363 -2.244 1.00 0.00 N ATOM 211 CA SER A 13 2.792 1.989 -2.701 1.00 0.00 C ATOM 212 C SER A 13 2.387 1.003 -1.612 1.00 0.00 C ATOM 213 O SER A 13 2.918 1.036 -0.501 1.00 0.00 O ATOM 214 CB SER A 13 4.245 1.743 -3.115 1.00 0.00 C ATOM 215 OG SER A 13 4.626 2.607 -4.173 1.00 0.00 O ATOM 0 H SER A 13 3.291 3.655 -1.533 1.00 0.00 H new ATOM 0 HA SER A 13 2.146 1.835 -3.566 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.902 1.899 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.367 0.706 -3.426 1.00 0.00 H new ATOM 0 HG SER A 13 5.558 2.432 -4.419 1.00 0.00 H new ATOM 221 N GLN A 14 1.445 0.128 -1.941 1.00 0.00 N ATOM 222 CA GLN A 14 0.960 -0.870 -0.996 1.00 0.00 C ATOM 223 C GLN A 14 1.706 -2.212 -1.091 1.00 0.00 C ATOM 224 O GLN A 14 1.657 -2.993 -0.144 1.00 0.00 O ATOM 225 CB GLN A 14 -0.534 -1.087 -1.191 1.00 0.00 C ATOM 226 CG GLN A 14 -1.354 0.151 -0.886 1.00 0.00 C ATOM 227 CD GLN A 14 -2.728 0.098 -1.505 1.00 0.00 C ATOM 228 OE1 GLN A 14 -3.707 -0.264 -0.850 1.00 0.00 O ATOM 229 NE2 GLN A 14 -2.803 0.436 -2.781 1.00 0.00 N ATOM 0 H GLN A 14 1.000 0.089 -2.858 1.00 0.00 H new ATOM 0 HA GLN A 14 1.155 -0.477 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.720 -1.396 -2.220 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.865 -1.903 -0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.449 0.263 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.827 1.032 -1.253 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.964 0.729 -3.281 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.700 0.403 -3.265 1.00 0.00 H new ATOM 238 N PRO A 15 2.403 -2.524 -2.211 1.00 0.00 N ATOM 239 CA PRO A 15 3.141 -3.789 -2.321 1.00 0.00 C ATOM 240 C PRO A 15 4.093 -3.944 -1.151 1.00 0.00 C ATOM 241 O PRO A 15 4.553 -5.039 -0.827 1.00 0.00 O ATOM 242 CB PRO A 15 3.917 -3.642 -3.630 1.00 0.00 C ATOM 243 CG PRO A 15 3.129 -2.660 -4.419 1.00 0.00 C ATOM 244 CD PRO A 15 2.549 -1.702 -3.425 1.00 0.00 C ATOM 0 HA PRO A 15 2.493 -4.665 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.932 -3.286 -3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.000 -4.595 -4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.762 -2.140 -5.139 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.342 -3.157 -4.987 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.206 -0.849 -3.257 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.591 -1.305 -3.760 1.00 0.00 H new ATOM 252 N GLU A 16 4.372 -2.810 -0.530 1.00 0.00 N ATOM 253 CA GLU A 16 5.248 -2.736 0.622 1.00 0.00 C ATOM 254 C GLU A 16 4.418 -2.579 1.894 1.00 0.00 C ATOM 255 O GLU A 16 4.778 -3.088 2.956 1.00 0.00 O ATOM 256 CB GLU A 16 6.190 -1.550 0.449 1.00 0.00 C ATOM 257 CG GLU A 16 7.346 -1.832 -0.494 1.00 0.00 C ATOM 258 CD GLU A 16 8.252 -0.631 -0.683 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.160 -0.436 0.152 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.053 0.114 -1.666 1.00 0.00 O ATOM 0 H GLU A 16 3.992 -1.908 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 16 5.833 -3.652 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.624 -0.697 0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.587 -1.265 1.423 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.931 -2.666 -0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.953 -2.141 -1.462 1.00 0.00 H new ATOM 267 N ALA A 17 3.303 -1.863 1.765 1.00 0.00 N ATOM 268 CA ALA A 17 2.388 -1.632 2.882 1.00 0.00 C ATOM 269 C ALA A 17 1.662 -2.916 3.255 1.00 0.00 C ATOM 270 O ALA A 17 1.862 -3.456 4.341 1.00 0.00 O ATOM 271 CB ALA A 17 1.381 -0.544 2.525 1.00 0.00 C ATOM 0 H ALA A 17 3.009 -1.429 0.890 1.00 0.00 H new ATOM 0 HA ALA A 17 2.972 -1.303 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.706 -0.383 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.910 0.382 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.806 -0.853 1.652 1.00 0.00 H new ATOM 277 N THR A 18 0.819 -3.403 2.347 1.00 0.00 N ATOM 278 CA THR A 18 0.068 -4.626 2.593 1.00 0.00 C ATOM 279 C THR A 18 0.971 -5.718 3.119 1.00 0.00 C ATOM 280 O THR A 18 0.692 -6.296 4.154 1.00 0.00 O ATOM 281 CB THR A 18 -0.628 -5.160 1.339 1.00 0.00 C ATOM 282 OG1 THR A 18 0.314 -5.296 0.268 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.765 -4.252 0.914 1.00 0.00 C ATOM 0 H THR A 18 0.641 -2.971 1.440 1.00 0.00 H new ATOM 0 HA THR A 18 -0.690 -4.360 3.330 1.00 0.00 H new ATOM 0 HB THR A 18 -1.044 -6.139 1.578 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.574 -4.408 -0.054 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.240 -4.658 0.021 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.499 -4.187 1.717 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.375 -3.257 0.698 1.00 0.00 H new ATOM 291 N LYS A 19 2.038 -6.015 2.383 1.00 0.00 N ATOM 292 CA LYS A 19 2.978 -7.038 2.796 1.00 0.00 C ATOM 293 C LYS A 19 3.372 -6.861 4.254 1.00 0.00 C ATOM 294 O LYS A 19 3.103 -7.719 5.079 1.00 0.00 O ATOM 295 CB LYS A 19 4.226 -7.010 1.910 1.00 0.00 C ATOM 296 CG LYS A 19 4.871 -8.374 1.744 1.00 0.00 C ATOM 297 CD LYS A 19 3.910 -9.350 1.089 1.00 0.00 C ATOM 298 CE LYS A 19 3.997 -9.289 -0.425 1.00 0.00 C ATOM 299 NZ LYS A 19 5.402 -9.402 -0.909 1.00 0.00 N ATOM 0 H LYS A 19 2.268 -5.560 1.500 1.00 0.00 H new ATOM 0 HA LYS A 19 2.488 -8.005 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.958 -6.620 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.953 -6.321 2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.773 -8.283 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.178 -8.757 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.133 -10.362 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.891 -9.126 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.400 -10.093 -0.855 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.567 -8.350 -0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.427 -9.985 -1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.773 -8.454 -1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.988 -9.845 -0.173 1.00 0.00 H new ATOM 313 N CYS A 20 3.959 -5.722 4.580 1.00 0.00 N ATOM 314 CA CYS A 20 4.397 -5.458 5.947 1.00 0.00 C ATOM 315 C CYS A 20 3.203 -5.416 6.916 1.00 0.00 C ATOM 316 O CYS A 20 3.356 -5.076 8.089 1.00 0.00 O ATOM 317 CB CYS A 20 5.151 -4.123 5.989 1.00 0.00 C ATOM 318 SG CYS A 20 6.588 -4.084 7.113 1.00 0.00 S ATOM 0 H CYS A 20 4.144 -4.965 3.922 1.00 0.00 H new ATOM 0 HA CYS A 20 5.057 -6.267 6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.490 -3.883 4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.455 -3.339 6.286 1.00 0.00 H new ATOM 323 N PHE A 21 2.020 -5.771 6.412 1.00 0.00 N ATOM 324 CA PHE A 21 0.792 -5.772 7.205 1.00 0.00 C ATOM 325 C PHE A 21 0.164 -7.164 7.208 1.00 0.00 C ATOM 326 O PHE A 21 -0.391 -7.611 8.211 1.00 0.00 O ATOM 327 CB PHE A 21 -0.194 -4.759 6.610 1.00 0.00 C ATOM 328 CG PHE A 21 -1.136 -4.146 7.608 1.00 0.00 C ATOM 329 CD1 PHE A 21 -1.877 -4.934 8.474 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.278 -2.770 7.674 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.742 -4.362 9.388 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.142 -2.190 8.586 1.00 0.00 C ATOM 333 CZ PHE A 21 -2.874 -2.988 9.444 1.00 0.00 C ATOM 0 H PHE A 21 1.887 -6.065 5.444 1.00 0.00 H new ATOM 0 HA PHE A 21 1.029 -5.495 8.232 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.371 -3.962 6.126 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.778 -5.253 5.834 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.777 -6.009 8.434 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.708 -2.142 7.006 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.314 -4.988 10.057 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.244 -1.116 8.627 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.549 -2.538 10.158 1.00 0.00 H new ATOM 343 N GLN A 22 0.275 -7.845 6.074 1.00 0.00 N ATOM 344 CA GLN A 22 -0.263 -9.183 5.914 1.00 0.00 C ATOM 345 C GLN A 22 0.821 -10.165 6.300 1.00 0.00 C ATOM 346 O GLN A 22 0.586 -11.113 7.046 1.00 0.00 O ATOM 347 CB GLN A 22 -0.717 -9.409 4.468 1.00 0.00 C ATOM 348 CG GLN A 22 -1.740 -8.390 3.988 1.00 0.00 C ATOM 349 CD GLN A 22 -2.263 -8.692 2.597 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.612 -7.785 1.843 1.00 0.00 O ATOM 351 NE2 GLN A 22 -2.322 -9.973 2.249 1.00 0.00 N ATOM 0 H GLN A 22 0.741 -7.482 5.242 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.136 -9.321 6.552 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.153 -9.375 3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.143 -10.409 4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.576 -8.364 4.687 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.288 -7.398 3.994 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.022 -10.694 2.905 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.667 -10.235 1.326 1.00 0.00 H new ATOM 360 N TRP A 23 2.014 -9.921 5.768 1.00 0.00 N ATOM 361 CA TRP A 23 3.180 -10.718 6.099 1.00 0.00 C ATOM 362 C TRP A 23 3.320 -10.737 7.601 1.00 0.00 C ATOM 363 O TRP A 23 3.643 -11.752 8.196 1.00 0.00 O ATOM 364 CB TRP A 23 4.443 -10.099 5.493 1.00 0.00 C ATOM 365 CG TRP A 23 5.714 -10.620 6.069 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.475 -11.625 5.588 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.369 -10.145 7.229 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.579 -11.811 6.381 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.534 -10.908 7.398 1.00 0.00 C ATOM 370 CE3 TRP A 23 6.079 -9.145 8.137 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.410 -10.695 8.446 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.942 -8.933 9.179 1.00 0.00 C ATOM 373 CH2 TRP A 23 8.102 -9.706 9.328 1.00 0.00 C ATOM 0 H TRP A 23 2.195 -9.171 5.101 1.00 0.00 H new ATOM 0 HA TRP A 23 3.058 -11.725 5.701 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.443 -10.280 4.418 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.409 -9.019 5.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.247 -12.202 4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.309 -12.508 6.233 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.189 -8.542 8.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.304 -11.290 8.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.725 -8.157 9.898 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.764 -9.513 10.159 1.00 0.00 H new ATOM 384 N GLN A 24 3.087 -9.575 8.196 1.00 0.00 N ATOM 385 CA GLN A 24 3.172 -9.416 9.630 1.00 0.00 C ATOM 386 C GLN A 24 2.176 -10.332 10.337 1.00 0.00 C ATOM 387 O GLN A 24 2.384 -10.731 11.483 1.00 0.00 O ATOM 388 CB GLN A 24 2.925 -7.953 10.008 1.00 0.00 C ATOM 389 CG GLN A 24 4.151 -7.253 10.571 1.00 0.00 C ATOM 390 CD GLN A 24 4.647 -7.885 11.856 1.00 0.00 C ATOM 391 OE1 GLN A 24 3.870 -8.457 12.621 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.949 -7.782 12.102 1.00 0.00 N ATOM 0 H GLN A 24 2.835 -8.723 7.695 1.00 0.00 H new ATOM 0 HA GLN A 24 4.174 -9.698 9.954 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.581 -7.412 9.126 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.122 -7.907 10.743 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.949 -7.274 9.829 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.914 -6.205 10.754 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.556 -7.299 11.440 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.341 -8.186 12.953 1.00 0.00 H new ATOM 401 N ARG A 25 1.095 -10.656 9.638 1.00 0.00 N ATOM 402 CA ARG A 25 0.056 -11.532 10.173 1.00 0.00 C ATOM 403 C ARG A 25 0.347 -12.988 9.831 1.00 0.00 C ATOM 404 O ARG A 25 -0.062 -13.899 10.549 1.00 0.00 O ATOM 405 CB ARG A 25 -1.306 -11.128 9.608 1.00 0.00 C ATOM 406 CG ARG A 25 -2.414 -11.101 10.646 1.00 0.00 C ATOM 407 CD ARG A 25 -2.717 -9.681 11.095 1.00 0.00 C ATOM 408 NE ARG A 25 -3.334 -8.892 10.031 1.00 0.00 N ATOM 409 CZ ARG A 25 -4.017 -7.771 10.246 1.00 0.00 C ATOM 410 NH1 ARG A 25 -4.172 -7.310 11.480 1.00 0.00 N ATOM 411 NH2 ARG A 25 -4.547 -7.111 9.226 1.00 0.00 N ATOM 0 H ARG A 25 0.913 -10.323 8.691 1.00 0.00 H new ATOM 0 HA ARG A 25 0.043 -11.429 11.258 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.222 -10.141 9.153 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.581 -11.823 8.814 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.315 -11.553 10.231 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.123 -11.702 11.507 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.381 -9.708 11.959 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.795 -9.198 11.417 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.235 -9.219 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.767 -7.815 12.268 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.696 -6.450 11.641 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.431 -7.463 8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.071 -6.251 9.392 1.00 0.00 H new ATOM 425 N ASN A 26 1.053 -13.194 8.730 1.00 0.00 N ATOM 426 CA ASN A 26 1.415 -14.532 8.289 1.00 0.00 C ATOM 427 C ASN A 26 2.689 -14.980 8.982 1.00 0.00 C ATOM 428 O ASN A 26 2.912 -16.164 9.213 1.00 0.00 O ATOM 429 CB ASN A 26 1.630 -14.541 6.778 1.00 0.00 C ATOM 430 CG ASN A 26 0.328 -14.475 6.005 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.339 -15.490 5.800 1.00 0.00 O ATOM 432 ND2 ASN A 26 -0.034 -13.280 5.559 1.00 0.00 N ATOM 0 H ASN A 26 1.388 -12.447 8.122 1.00 0.00 H new ATOM 0 HA ASN A 26 0.606 -15.217 8.544 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.258 -13.695 6.499 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.170 -15.445 6.497 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.895 -13.175 5.023 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.549 -12.466 5.752 1.00 0.00 H new ATOM 439 N MET A 27 3.494 -14.000 9.345 1.00 0.00 N ATOM 440 CA MET A 27 4.773 -14.230 9.992 1.00 0.00 C ATOM 441 C MET A 27 4.590 -14.810 11.390 1.00 0.00 C ATOM 442 O MET A 27 5.552 -15.007 12.131 1.00 0.00 O ATOM 443 CB MET A 27 5.538 -12.911 10.042 1.00 0.00 C ATOM 444 CG MET A 27 6.974 -13.042 10.493 1.00 0.00 C ATOM 445 SD MET A 27 7.208 -12.637 12.238 1.00 0.00 S ATOM 446 CE MET A 27 6.594 -10.955 12.293 1.00 0.00 C ATOM 0 H MET A 27 3.278 -13.014 9.198 1.00 0.00 H new ATOM 0 HA MET A 27 5.342 -14.962 9.418 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.521 -12.457 9.051 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.019 -12.229 10.715 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.313 -14.062 10.314 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.600 -12.387 9.887 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.384 -10.291 12.644 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.280 -10.650 11.295 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.744 -10.900 12.974 1.00 0.00 H new ATOM 456 N ARG A 28 3.345 -15.088 11.739 1.00 0.00 N ATOM 457 CA ARG A 28 3.028 -15.657 13.039 1.00 0.00 C ATOM 458 C ARG A 28 3.029 -17.175 12.949 1.00 0.00 C ATOM 459 O ARG A 28 3.355 -17.870 13.911 1.00 0.00 O ATOM 460 CB ARG A 28 1.669 -15.149 13.529 1.00 0.00 C ATOM 461 CG ARG A 28 0.479 -15.795 12.841 1.00 0.00 C ATOM 462 CD ARG A 28 -0.064 -16.961 13.650 1.00 0.00 C ATOM 463 NE ARG A 28 -1.086 -17.699 12.917 1.00 0.00 N ATOM 464 CZ ARG A 28 -2.083 -18.359 13.500 1.00 0.00 C ATOM 465 NH1 ARG A 28 -2.190 -18.374 14.822 1.00 0.00 N ATOM 466 NH2 ARG A 28 -2.974 -19.003 12.760 1.00 0.00 N ATOM 0 H ARG A 28 2.536 -14.929 11.139 1.00 0.00 H new ATOM 0 HA ARG A 28 3.786 -15.345 13.757 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.593 -15.324 14.602 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.621 -14.071 13.378 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.307 -15.053 12.697 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.774 -16.143 11.851 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.753 -17.634 13.912 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.484 -16.590 14.585 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.033 -17.710 11.898 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.507 -17.878 15.395 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.956 -18.881 15.266 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.895 -18.993 11.743 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.738 -19.509 13.207 1.00 0.00 H new ATOM 480 N LYS A 29 2.660 -17.675 11.777 1.00 0.00 N ATOM 481 CA LYS A 29 2.613 -19.111 11.535 1.00 0.00 C ATOM 482 C LYS A 29 3.753 -19.565 10.624 1.00 0.00 C ATOM 483 O LYS A 29 4.363 -20.609 10.856 1.00 0.00 O ATOM 484 CB LYS A 29 1.268 -19.491 10.916 1.00 0.00 C ATOM 485 CG LYS A 29 0.984 -18.774 9.605 1.00 0.00 C ATOM 486 CD LYS A 29 -0.440 -19.007 9.127 1.00 0.00 C ATOM 487 CE LYS A 29 -0.706 -20.474 8.827 1.00 0.00 C ATOM 488 NZ LYS A 29 0.214 -21.008 7.784 1.00 0.00 N ATOM 0 H LYS A 29 2.388 -17.105 10.976 1.00 0.00 H new ATOM 0 HA LYS A 29 2.730 -19.616 12.494 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.246 -20.567 10.745 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.472 -19.264 11.626 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.154 -17.705 9.732 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.683 -19.119 8.844 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.139 -18.660 9.887 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.623 -18.414 8.231 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.594 -21.057 9.741 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.738 -20.595 8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.135 -21.930 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.254 -20.345 6.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.166 -21.123 8.187 1.00 0.00 H new ATOM 502 N VAL A 30 4.040 -18.778 9.588 1.00 0.00 N ATOM 503 CA VAL A 30 5.102 -19.120 8.642 1.00 0.00 C ATOM 504 C VAL A 30 6.371 -18.315 8.860 1.00 0.00 C ATOM 505 O VAL A 30 7.232 -18.693 9.655 1.00 0.00 O ATOM 506 CB VAL A 30 4.672 -18.910 7.192 1.00 0.00 C ATOM 507 CG1 VAL A 30 4.140 -20.195 6.612 1.00 0.00 C ATOM 508 CG2 VAL A 30 3.631 -17.824 7.099 1.00 0.00 C ATOM 0 H VAL A 30 3.555 -17.904 9.383 1.00 0.00 H new ATOM 0 HA VAL A 30 5.303 -20.175 8.828 1.00 0.00 H new ATOM 0 HB VAL A 30 5.544 -18.601 6.616 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.837 -20.030 5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.917 -20.958 6.645 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.280 -20.528 7.193 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.338 -17.689 6.058 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.758 -18.105 7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.043 -16.891 7.483 1.00 0.00 H new ATOM 518 N ARG A 31 6.478 -17.206 8.126 1.00 0.00 N ATOM 519 CA ARG A 31 7.636 -16.331 8.208 1.00 0.00 C ATOM 520 C ARG A 31 8.060 -16.142 9.648 1.00 0.00 C ATOM 521 O ARG A 31 7.227 -16.133 10.555 1.00 0.00 O ATOM 522 CB ARG A 31 7.319 -14.977 7.571 1.00 0.00 C ATOM 523 CG ARG A 31 7.684 -14.893 6.097 1.00 0.00 C ATOM 524 CD ARG A 31 7.189 -16.100 5.322 1.00 0.00 C ATOM 525 NE ARG A 31 7.275 -15.896 3.879 1.00 0.00 N ATOM 526 CZ ARG A 31 7.405 -16.884 3.000 1.00 0.00 C ATOM 527 NH1 ARG A 31 7.480 -18.142 3.416 1.00 0.00 N ATOM 528 NH2 ARG A 31 7.464 -16.615 1.702 1.00 0.00 N ATOM 0 H ARG A 31 5.767 -16.896 7.464 1.00 0.00 H new ATOM 0 HA ARG A 31 8.458 -16.795 7.664 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.254 -14.773 7.685 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.853 -14.197 8.113 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.257 -13.986 5.668 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.766 -14.815 5.995 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.776 -16.975 5.600 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.155 -16.309 5.598 1.00 0.00 H new ATOM 0 HE ARG A 31 7.233 -14.940 3.525 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.438 -18.353 4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.580 -18.898 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.410 -15.649 1.378 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.564 -17.374 1.028 1.00 0.00 H new ATOM 542 N GLY A 32 9.357 -16.012 9.855 1.00 0.00 N ATOM 543 CA GLY A 32 9.861 -15.846 11.193 1.00 0.00 C ATOM 544 C GLY A 32 10.599 -14.530 11.465 1.00 0.00 C ATOM 545 O GLY A 32 10.817 -14.205 12.631 1.00 0.00 O ATOM 0 H GLY A 32 10.066 -16.019 9.122 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.026 -15.924 11.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.537 -16.673 11.413 1.00 0.00 H new ATOM 549 N PRO A 33 11.012 -13.735 10.442 1.00 0.00 N ATOM 550 CA PRO A 33 11.731 -12.482 10.696 1.00 0.00 C ATOM 551 C PRO A 33 10.813 -11.371 11.204 1.00 0.00 C ATOM 552 O PRO A 33 9.603 -11.430 11.018 1.00 0.00 O ATOM 553 CB PRO A 33 12.318 -12.121 9.332 1.00 0.00 C ATOM 554 CG PRO A 33 11.406 -12.750 8.337 1.00 0.00 C ATOM 555 CD PRO A 33 10.828 -13.975 8.993 1.00 0.00 C ATOM 0 HA PRO A 33 12.483 -12.598 11.476 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.364 -11.040 9.196 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.335 -12.499 9.228 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.616 -12.058 8.045 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.948 -13.016 7.430 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.775 -14.102 8.741 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.344 -14.880 8.671 1.00 0.00 H new ATOM 563 N PRO A 34 11.381 -10.357 11.889 1.00 0.00 N ATOM 564 CA PRO A 34 10.628 -9.228 12.418 1.00 0.00 C ATOM 565 C PRO A 34 10.705 -7.999 11.511 1.00 0.00 C ATOM 566 O PRO A 34 11.777 -7.421 11.330 1.00 0.00 O ATOM 567 CB PRO A 34 11.355 -8.968 13.734 1.00 0.00 C ATOM 568 CG PRO A 34 12.786 -9.337 13.465 1.00 0.00 C ATOM 569 CD PRO A 34 12.802 -10.241 12.249 1.00 0.00 C ATOM 0 HA PRO A 34 9.561 -9.431 12.514 1.00 0.00 H new ATOM 0 HB2 PRO A 34 11.266 -7.924 14.035 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.937 -9.569 14.542 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.385 -8.444 13.287 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.219 -9.845 14.326 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.388 -9.811 11.437 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.239 -11.213 12.477 1.00 0.00 H new ATOM 577 N VAL A 35 9.566 -7.600 10.942 1.00 0.00 N ATOM 578 CA VAL A 35 9.526 -6.440 10.053 1.00 0.00 C ATOM 579 C VAL A 35 8.244 -5.632 10.232 1.00 0.00 C ATOM 580 O VAL A 35 7.242 -5.884 9.563 1.00 0.00 O ATOM 581 CB VAL A 35 9.636 -6.847 8.569 1.00 0.00 C ATOM 582 CG1 VAL A 35 9.780 -5.616 7.686 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.801 -7.802 8.351 1.00 0.00 C ATOM 0 H VAL A 35 8.666 -8.060 11.080 1.00 0.00 H new ATOM 0 HA VAL A 35 10.385 -5.828 10.327 1.00 0.00 H new ATOM 0 HB VAL A 35 8.718 -7.365 8.291 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.856 -5.923 6.643 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.908 -4.974 7.812 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.679 -5.068 7.969 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.857 -8.074 7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.730 -7.317 8.650 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.652 -8.701 8.950 1.00 0.00 H new ATOM 593 N SER A 36 8.280 -4.662 11.138 1.00 0.00 N ATOM 594 CA SER A 36 7.129 -3.801 11.378 1.00 0.00 C ATOM 595 C SER A 36 7.308 -2.497 10.615 1.00 0.00 C ATOM 596 O SER A 36 7.962 -1.571 11.098 1.00 0.00 O ATOM 597 CB SER A 36 6.972 -3.516 12.872 1.00 0.00 C ATOM 598 OG SER A 36 5.780 -2.795 13.130 1.00 0.00 O ATOM 0 H SER A 36 9.093 -4.452 11.718 1.00 0.00 H new ATOM 0 HA SER A 36 6.229 -4.307 11.030 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.960 -4.455 13.425 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.830 -2.946 13.229 1.00 0.00 H new ATOM 0 HG SER A 36 5.701 -2.626 14.092 1.00 0.00 H new ATOM 604 N CYS A 37 6.729 -2.424 9.421 1.00 0.00 N ATOM 605 CA CYS A 37 6.869 -1.234 8.594 1.00 0.00 C ATOM 606 C CYS A 37 5.597 -0.903 7.820 1.00 0.00 C ATOM 607 O CYS A 37 5.504 -1.140 6.615 1.00 0.00 O ATOM 608 CB CYS A 37 8.038 -1.403 7.626 1.00 0.00 C ATOM 609 SG CYS A 37 7.801 -2.654 6.307 1.00 0.00 S ATOM 0 H CYS A 37 6.164 -3.167 9.009 1.00 0.00 H new ATOM 0 HA CYS A 37 7.062 -0.399 9.267 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.240 -0.440 7.157 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.926 -1.670 8.200 1.00 0.00 H new ATOM 614 N ILE A 38 4.621 -0.344 8.515 1.00 0.00 N ATOM 615 CA ILE A 38 3.366 0.034 7.890 1.00 0.00 C ATOM 616 C ILE A 38 2.797 1.279 8.531 1.00 0.00 C ATOM 617 O ILE A 38 2.375 2.201 7.843 1.00 0.00 O ATOM 618 CB ILE A 38 2.333 -1.095 7.979 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.685 -2.052 9.124 1.00 0.00 C ATOM 620 CG2 ILE A 38 2.242 -1.837 6.658 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.562 -2.992 9.503 1.00 0.00 C ATOM 0 H ILE A 38 4.674 -0.142 9.513 1.00 0.00 H new ATOM 0 HA ILE A 38 3.580 0.233 6.840 1.00 0.00 H new ATOM 0 HB ILE A 38 1.356 -0.659 8.189 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.557 -2.640 8.838 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.968 -1.467 9.999 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.504 -2.635 6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.942 -1.144 5.871 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.214 -2.265 6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.887 -3.637 10.319 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.695 -2.413 9.821 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.294 -3.604 8.642 1.00 0.00 H new ATOM 633 N LYS A 39 2.767 1.292 9.851 1.00 0.00 N ATOM 634 CA LYS A 39 2.261 2.450 10.576 1.00 0.00 C ATOM 635 C LYS A 39 3.352 3.503 10.676 1.00 0.00 C ATOM 636 O LYS A 39 3.152 4.578 11.242 1.00 0.00 O ATOM 637 CB LYS A 39 1.729 2.068 11.960 1.00 0.00 C ATOM 638 CG LYS A 39 2.447 0.892 12.602 1.00 0.00 C ATOM 639 CD LYS A 39 1.829 -0.434 12.187 1.00 0.00 C ATOM 640 CE LYS A 39 2.604 -1.614 12.754 1.00 0.00 C ATOM 641 NZ LYS A 39 2.623 -1.602 14.243 1.00 0.00 N ATOM 0 H LYS A 39 3.083 0.523 10.441 1.00 0.00 H new ATOM 0 HA LYS A 39 1.418 2.863 10.022 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.810 2.932 12.619 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.669 1.830 11.876 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.499 0.908 12.318 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.408 0.989 13.687 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.795 -0.478 12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.807 -0.501 11.099 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.156 -2.544 12.404 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.627 -1.591 12.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.010 -2.502 14.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.218 -0.817 14.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.655 -1.479 14.602 1.00 0.00 H new ATOM 655 N ARG A 40 4.511 3.172 10.119 1.00 0.00 N ATOM 656 CA ARG A 40 5.641 4.085 10.089 1.00 0.00 C ATOM 657 C ARG A 40 5.852 4.580 8.671 1.00 0.00 C ATOM 658 O ARG A 40 5.598 3.858 7.708 1.00 0.00 O ATOM 659 CB ARG A 40 6.924 3.423 10.591 1.00 0.00 C ATOM 660 CG ARG A 40 6.962 1.914 10.409 1.00 0.00 C ATOM 661 CD ARG A 40 6.270 1.192 11.554 1.00 0.00 C ATOM 662 NE ARG A 40 6.959 1.400 12.826 1.00 0.00 N ATOM 663 CZ ARG A 40 6.403 1.990 13.880 1.00 0.00 C ATOM 664 NH1 ARG A 40 5.158 2.445 13.811 1.00 0.00 N ATOM 665 NH2 ARG A 40 7.092 2.128 15.004 1.00 0.00 N ATOM 0 H ARG A 40 4.691 2.269 9.679 1.00 0.00 H new ATOM 0 HA ARG A 40 5.413 4.919 10.753 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.774 3.862 10.068 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.047 3.653 11.649 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.481 1.649 9.468 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.998 1.581 10.342 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.242 1.544 11.636 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.225 0.125 11.336 1.00 0.00 H new ATOM 0 HE ARG A 40 7.922 1.074 12.910 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.625 2.343 12.948 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.735 2.897 14.621 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.050 1.781 15.061 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.665 2.581 15.812 1.00 0.00 H new ATOM 679 N ASP A 41 6.314 5.809 8.545 1.00 0.00 N ATOM 680 CA ASP A 41 6.539 6.400 7.249 1.00 0.00 C ATOM 681 C ASP A 41 7.713 7.355 7.313 1.00 0.00 C ATOM 682 O ASP A 41 7.701 8.426 6.703 1.00 0.00 O ATOM 683 CB ASP A 41 5.278 7.098 6.769 1.00 0.00 C ATOM 684 CG ASP A 41 4.834 8.209 7.703 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.173 7.903 8.717 1.00 0.00 O ATOM 686 OD2 ASP A 41 5.147 9.384 7.419 1.00 0.00 O ATOM 0 H ASP A 41 6.541 6.417 9.332 1.00 0.00 H new ATOM 0 HA ASP A 41 6.782 5.618 6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.452 7.511 5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.476 6.366 6.674 1.00 0.00 H new ATOM 691 N SER A 42 8.714 6.954 8.087 1.00 0.00 N ATOM 692 CA SER A 42 9.931 7.726 8.256 1.00 0.00 C ATOM 693 C SER A 42 10.475 8.159 6.897 1.00 0.00 C ATOM 694 O SER A 42 9.946 7.755 5.863 1.00 0.00 O ATOM 695 CB SER A 42 10.959 6.864 8.997 1.00 0.00 C ATOM 696 OG SER A 42 10.847 7.026 10.401 1.00 0.00 O ATOM 0 H SER A 42 8.701 6.081 8.615 1.00 0.00 H new ATOM 0 HA SER A 42 9.722 8.625 8.836 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.814 5.816 8.737 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.965 7.136 8.676 1.00 0.00 H new ATOM 0 HG SER A 42 11.513 6.464 10.849 1.00 0.00 H new ATOM 702 N PRO A 43 11.527 9.000 6.863 1.00 0.00 N ATOM 703 CA PRO A 43 12.126 9.446 5.601 1.00 0.00 C ATOM 704 C PRO A 43 12.627 8.283 4.740 1.00 0.00 C ATOM 705 O PRO A 43 13.366 8.493 3.777 1.00 0.00 O ATOM 706 CB PRO A 43 13.299 10.333 6.039 1.00 0.00 C ATOM 707 CG PRO A 43 13.527 10.012 7.477 1.00 0.00 C ATOM 708 CD PRO A 43 12.190 9.613 8.026 1.00 0.00 C ATOM 0 HA PRO A 43 11.397 9.964 4.978 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.190 10.127 5.445 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.064 11.389 5.905 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.251 9.205 7.587 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.927 10.874 8.011 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.286 8.910 8.853 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.634 10.472 8.401 1.00 0.00 H new ATOM 716 N ILE A 44 12.225 7.057 5.086 1.00 0.00 N ATOM 717 CA ILE A 44 12.633 5.878 4.330 1.00 0.00 C ATOM 718 C ILE A 44 11.428 5.250 3.629 1.00 0.00 C ATOM 719 O ILE A 44 11.542 4.212 2.976 1.00 0.00 O ATOM 720 CB ILE A 44 13.298 4.823 5.239 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.149 5.506 6.314 1.00 0.00 C ATOM 722 CG2 ILE A 44 14.152 3.874 4.410 1.00 0.00 C ATOM 723 CD1 ILE A 44 14.659 4.557 7.378 1.00 0.00 C ATOM 0 H ILE A 44 11.619 6.859 5.883 1.00 0.00 H new ATOM 0 HA ILE A 44 13.361 6.205 3.588 1.00 0.00 H new ATOM 0 HB ILE A 44 12.516 4.246 5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.999 5.994 5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.558 6.289 6.790 1.00 0.00 H new ATOM 0 HG21 ILE A 44 14.615 3.135 5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 44 13.525 3.367 3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 44 14.928 4.439 3.895 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.253 5.111 8.105 1.00 0.00 H new ATOM 0 HD12 ILE A 44 13.814 4.088 7.882 1.00 0.00 H new ATOM 0 HD13 ILE A 44 15.277 3.788 6.914 1.00 0.00 H new ATOM 735 N GLN A 45 10.273 5.895 3.771 1.00 0.00 N ATOM 736 CA GLN A 45 9.037 5.418 3.158 1.00 0.00 C ATOM 737 C GLN A 45 8.295 6.566 2.482 1.00 0.00 C ATOM 738 O GLN A 45 8.173 6.603 1.257 1.00 0.00 O ATOM 739 CB GLN A 45 8.134 4.766 4.207 1.00 0.00 C ATOM 740 CG GLN A 45 8.808 3.663 5.002 1.00 0.00 C ATOM 741 CD GLN A 45 9.360 4.158 6.321 1.00 0.00 C ATOM 742 OE1 GLN A 45 10.523 4.545 6.417 1.00 0.00 O ATOM 743 NE2 GLN A 45 8.520 4.161 7.346 1.00 0.00 N ATOM 0 H GLN A 45 10.168 6.755 4.309 1.00 0.00 H new ATOM 0 HA GLN A 45 9.299 4.675 2.405 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.782 5.534 4.896 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.254 4.356 3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.091 2.863 5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.617 3.235 4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.563 3.831 7.222 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.831 4.493 8.259 1.00 0.00 H new ATOM 752 N CYS A 46 7.801 7.501 3.291 1.00 0.00 N ATOM 753 CA CYS A 46 7.072 8.657 2.778 1.00 0.00 C ATOM 754 C CYS A 46 7.928 9.443 1.789 1.00 0.00 C ATOM 755 O CYS A 46 7.412 10.056 0.855 1.00 0.00 O ATOM 756 CB CYS A 46 6.643 9.572 3.930 1.00 0.00 C ATOM 757 SG CYS A 46 5.870 11.136 3.393 1.00 0.00 S ATOM 0 H CYS A 46 7.893 7.480 4.307 1.00 0.00 H new ATOM 0 HA CYS A 46 6.185 8.293 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.941 9.032 4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.516 9.802 4.541 1.00 0.00 H new