USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 0.278 K(o=0.89,f=-7.6!) USER MOD Set 1.2: A 26 ASN : amide:sc= 0.613 K(o=0.89,f=-0.44) USER MOD Set 2.1: A 25 HIS : no HE2:sc= -1.1 K(o=-0.72,f=-3) USER MOD Set 2.2: B 107 TYR OH : rot -13:sc= 0.381 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0662 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 17 ASN : amide:sc= -0.805 K(o=-0.8,f=-0.00025) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.792 USER MOD Single : A 30 THR OG1 : rot -158:sc= 1.23 USER MOD Single : A 31 GLN : amide:sc= -0.44 K(o=-0.44,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 0.838 -11.799 -2.139 1.00 0.00 N ATOM 2 CA PRO A 5 -0.362 -11.384 -2.856 1.00 0.00 C ATOM 3 C PRO A 5 -1.386 -10.792 -1.895 1.00 0.00 C ATOM 4 O PRO A 5 -1.720 -11.413 -0.883 1.00 0.00 O ATOM 5 CB PRO A 5 -0.899 -12.685 -3.474 1.00 0.00 C ATOM 6 CG PRO A 5 0.112 -13.744 -3.160 1.00 0.00 C ATOM 7 CD PRO A 5 0.886 -13.253 -1.970 1.00 0.00 C ATOM 0 HA PRO A 5 -0.157 -10.616 -3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.873 -12.941 -3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.031 -12.579 -4.551 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.376 -14.694 -2.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.773 -13.914 -4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.430 -13.568 -1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.910 -13.628 -1.969 1.00 0.00 H new ATOM 15 N LEU A 6 -1.889 -9.610 -2.200 1.00 0.00 N ATOM 16 CA LEU A 6 -2.842 -8.960 -1.319 1.00 0.00 C ATOM 17 C LEU A 6 -4.270 -9.363 -1.679 1.00 0.00 C ATOM 18 O LEU A 6 -4.562 -9.687 -2.829 1.00 0.00 O ATOM 19 CB LEU A 6 -2.680 -7.406 -1.291 1.00 0.00 C ATOM 20 CG LEU A 6 -2.511 -6.624 -2.624 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.155 -6.896 -3.260 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.636 -6.922 -3.609 1.00 0.00 C ATOM 0 H LEU A 6 -1.657 -9.084 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.627 -9.306 -0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.553 -6.997 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.814 -7.180 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.564 -5.564 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.070 -6.334 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.364 -6.588 -2.576 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.059 -7.961 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.477 -6.354 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.645 -7.987 -3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.591 -6.638 -3.167 1.00 0.00 H new ATOM 34 N PRO A 7 -5.165 -9.387 -0.686 1.00 0.00 N ATOM 35 CA PRO A 7 -6.584 -9.580 -0.910 1.00 0.00 C ATOM 36 C PRO A 7 -7.211 -8.219 -1.115 1.00 0.00 C ATOM 37 O PRO A 7 -7.348 -7.444 -0.166 1.00 0.00 O ATOM 38 CB PRO A 7 -7.059 -10.229 0.394 1.00 0.00 C ATOM 39 CG PRO A 7 -6.030 -9.883 1.435 1.00 0.00 C ATOM 40 CD PRO A 7 -4.869 -9.208 0.738 1.00 0.00 C ATOM 0 HA PRO A 7 -6.838 -10.188 -1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.042 -9.855 0.679 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.150 -11.309 0.280 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.458 -9.223 2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.694 -10.782 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.802 -8.153 1.003 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.918 -9.666 1.010 1.00 0.00 H new ATOM 48 N PRO A 8 -7.599 -7.882 -2.345 1.00 0.00 N ATOM 49 CA PRO A 8 -7.617 -6.498 -2.734 1.00 0.00 C ATOM 50 C PRO A 8 -8.913 -5.757 -2.467 1.00 0.00 C ATOM 51 O PRO A 8 -9.840 -5.726 -3.277 1.00 0.00 O ATOM 52 CB PRO A 8 -7.355 -6.572 -4.244 1.00 0.00 C ATOM 53 CG PRO A 8 -7.641 -7.988 -4.664 1.00 0.00 C ATOM 54 CD PRO A 8 -8.001 -8.773 -3.426 1.00 0.00 C ATOM 0 HA PRO A 8 -6.890 -5.932 -2.152 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.994 -5.872 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.324 -6.302 -4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.458 -8.015 -5.384 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.770 -8.425 -5.153 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.067 -9.000 -3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.471 -9.725 -3.383 1.00 0.00 H new ATOM 62 N GLY A 9 -8.950 -5.208 -1.268 1.00 0.00 N ATOM 63 CA GLY A 9 -9.463 -3.884 -1.040 1.00 0.00 C ATOM 64 C GLY A 9 -8.275 -2.959 -1.177 1.00 0.00 C ATOM 65 O GLY A 9 -8.388 -1.754 -1.390 1.00 0.00 O ATOM 0 H GLY A 9 -8.621 -5.677 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.240 -3.635 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.911 -3.802 -0.050 1.00 0.00 H new ATOM 69 N TRP A 10 -7.119 -3.613 -1.030 1.00 0.00 N ATOM 70 CA TRP A 10 -5.803 -3.007 -1.008 1.00 0.00 C ATOM 71 C TRP A 10 -5.243 -2.927 -2.419 1.00 0.00 C ATOM 72 O TRP A 10 -5.559 -3.765 -3.269 1.00 0.00 O ATOM 73 CB TRP A 10 -4.870 -3.906 -0.192 1.00 0.00 C ATOM 74 CG TRP A 10 -5.374 -4.208 1.185 1.00 0.00 C ATOM 75 CD1 TRP A 10 -6.161 -5.260 1.552 1.00 0.00 C ATOM 76 CD2 TRP A 10 -5.131 -3.463 2.376 1.00 0.00 C ATOM 77 NE1 TRP A 10 -6.422 -5.211 2.894 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.800 -4.123 3.422 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.414 -2.308 2.663 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.773 -3.669 4.729 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -4.389 -1.856 3.963 1.00 0.00 C ATOM 82 CH2 TRP A 10 -5.065 -2.539 4.984 1.00 0.00 C ATOM 0 H TRP A 10 -7.084 -4.626 -0.919 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.876 -2.008 -0.578 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.723 -4.843 -0.729 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.894 -3.426 -0.115 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.526 -6.022 0.880 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.990 -5.881 3.413 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.888 -1.777 1.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.295 -4.193 5.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.838 -0.958 4.201 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.022 -2.158 5.994 1.00 0.00 H new ATOM 93 N GLU A 11 -4.412 -1.938 -2.668 1.00 0.00 N ATOM 94 CA GLU A 11 -3.820 -1.754 -3.968 1.00 0.00 C ATOM 95 C GLU A 11 -2.322 -1.597 -3.791 1.00 0.00 C ATOM 96 O GLU A 11 -1.854 -1.128 -2.750 1.00 0.00 O ATOM 97 CB GLU A 11 -4.402 -0.522 -4.648 1.00 0.00 C ATOM 98 CG GLU A 11 -4.134 0.731 -3.853 1.00 0.00 C ATOM 99 CD GLU A 11 -5.241 1.753 -3.949 1.00 0.00 C ATOM 100 OE1 GLU A 11 -6.287 1.549 -3.294 1.00 0.00 O ATOM 101 OE2 GLU A 11 -5.066 2.768 -4.664 1.00 0.00 O ATOM 0 H GLU A 11 -4.131 -1.244 -1.976 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.034 -2.617 -4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.973 -0.420 -5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.477 -0.650 -4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.987 0.463 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.204 1.181 -4.201 1.00 0.00 H new ATOM 108 N LYS A 12 -1.575 -2.012 -4.781 1.00 0.00 N ATOM 109 CA LYS A 12 -0.153 -1.919 -4.725 1.00 0.00 C ATOM 110 C LYS A 12 0.301 -0.592 -5.333 1.00 0.00 C ATOM 111 O LYS A 12 0.170 -0.378 -6.538 1.00 0.00 O ATOM 112 CB LYS A 12 0.438 -3.116 -5.470 1.00 0.00 C ATOM 113 CG LYS A 12 1.941 -3.189 -5.380 1.00 0.00 C ATOM 114 CD LYS A 12 2.622 -2.336 -6.443 1.00 0.00 C ATOM 115 CE LYS A 12 2.306 -2.845 -7.848 1.00 0.00 C ATOM 116 NZ LYS A 12 2.932 -2.018 -8.910 1.00 0.00 N ATOM 0 H LYS A 12 -1.940 -2.421 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 12 0.197 -1.941 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.011 -4.034 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.145 -3.063 -6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.261 -2.859 -4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.260 -4.226 -5.489 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.295 -1.301 -6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.700 -2.345 -6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.651 -3.874 -7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.226 -2.857 -7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.686 -2.407 -9.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.584 -1.041 -8.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.965 -2.027 -8.793 1.00 0.00 H new ATOM 130 N ARG A 13 0.811 0.302 -4.493 1.00 0.00 N ATOM 131 CA ARG A 13 1.340 1.577 -4.964 1.00 0.00 C ATOM 132 C ARG A 13 2.721 1.838 -4.392 1.00 0.00 C ATOM 133 O ARG A 13 2.993 1.547 -3.226 1.00 0.00 O ATOM 134 CB ARG A 13 0.417 2.747 -4.614 1.00 0.00 C ATOM 135 CG ARG A 13 -0.935 2.701 -5.308 1.00 0.00 C ATOM 136 CD ARG A 13 -1.808 3.883 -4.913 1.00 0.00 C ATOM 137 NE ARG A 13 -1.103 5.161 -5.046 1.00 0.00 N ATOM 138 CZ ARG A 13 -1.703 6.350 -5.091 1.00 0.00 C ATOM 139 NH1 ARG A 13 -3.031 6.436 -5.033 1.00 0.00 N ATOM 140 NH2 ARG A 13 -0.966 7.453 -5.185 1.00 0.00 N ATOM 0 H ARG A 13 0.869 0.168 -3.484 1.00 0.00 H new ATOM 0 HA ARG A 13 1.405 1.504 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.259 2.761 -3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.916 3.680 -4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.790 2.700 -6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.444 1.771 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.702 3.897 -5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.140 3.759 -3.882 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.085 5.139 -5.108 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.594 5.589 -4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.485 7.349 -5.068 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.051 7.385 -5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.418 8.367 -5.220 1.00 0.00 H new ATOM 154 N THR A 14 3.580 2.368 -5.235 1.00 0.00 N ATOM 155 CA THR A 14 4.913 2.789 -4.843 1.00 0.00 C ATOM 156 C THR A 14 4.915 4.267 -4.463 1.00 0.00 C ATOM 157 O THR A 14 4.107 5.051 -4.972 1.00 0.00 O ATOM 158 CB THR A 14 5.935 2.567 -5.987 1.00 0.00 C ATOM 159 OG1 THR A 14 5.237 2.285 -7.213 1.00 0.00 O ATOM 160 CG2 THR A 14 6.897 1.428 -5.672 1.00 0.00 C ATOM 0 H THR A 14 3.374 2.522 -6.222 1.00 0.00 H new ATOM 0 HA THR A 14 5.204 2.184 -3.985 1.00 0.00 H new ATOM 0 HB THR A 14 6.521 3.480 -6.093 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.886 2.147 -7.934 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.597 1.304 -6.498 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.448 1.659 -4.761 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.335 0.505 -5.532 1.00 0.00 H new ATOM 168 N ASP A 15 5.805 4.638 -3.563 1.00 0.00 N ATOM 169 CA ASP A 15 6.092 6.033 -3.326 1.00 0.00 C ATOM 170 C ASP A 15 7.193 6.376 -4.286 1.00 0.00 C ATOM 171 O ASP A 15 7.985 5.498 -4.628 1.00 0.00 O ATOM 172 CB ASP A 15 6.470 6.364 -1.868 1.00 0.00 C ATOM 173 CG ASP A 15 7.709 5.655 -1.347 1.00 0.00 C ATOM 174 OD1 ASP A 15 8.815 5.855 -1.900 1.00 0.00 O ATOM 175 OD2 ASP A 15 7.588 4.936 -0.336 1.00 0.00 O ATOM 0 H ASP A 15 6.340 3.990 -2.985 1.00 0.00 H new ATOM 0 HA ASP A 15 5.197 6.633 -3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.624 7.440 -1.784 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.628 6.111 -1.224 1.00 0.00 H new ATOM 180 N SER A 16 7.238 7.633 -4.708 1.00 0.00 N ATOM 181 CA SER A 16 7.707 8.026 -6.037 1.00 0.00 C ATOM 182 C SER A 16 8.757 7.087 -6.641 1.00 0.00 C ATOM 183 O SER A 16 8.559 6.590 -7.750 1.00 0.00 O ATOM 184 CB SER A 16 8.271 9.445 -5.973 1.00 0.00 C ATOM 185 OG SER A 16 7.360 10.331 -5.338 1.00 0.00 O ATOM 0 H SER A 16 6.946 8.422 -4.131 1.00 0.00 H new ATOM 0 HA SER A 16 6.840 7.970 -6.695 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.216 9.440 -5.430 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.485 9.800 -6.981 1.00 0.00 H new ATOM 0 HG SER A 16 7.746 11.231 -5.309 1.00 0.00 H new ATOM 191 N ASN A 17 9.865 6.841 -5.960 1.00 0.00 N ATOM 192 CA ASN A 17 10.883 5.988 -6.555 1.00 0.00 C ATOM 193 C ASN A 17 10.708 4.505 -6.205 1.00 0.00 C ATOM 194 O ASN A 17 10.198 3.715 -7.001 1.00 0.00 O ATOM 195 CB ASN A 17 12.280 6.448 -6.140 1.00 0.00 C ATOM 196 CG ASN A 17 13.385 5.674 -6.848 1.00 0.00 C ATOM 197 OD1 ASN A 17 14.446 5.438 -6.278 1.00 0.00 O ATOM 198 ND2 ASN A 17 13.152 5.291 -8.097 1.00 0.00 N ATOM 0 H ASN A 17 10.079 7.203 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 17 10.764 6.083 -7.634 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.388 7.510 -6.358 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.392 6.331 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 17 13.867 4.782 -8.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.257 5.505 -8.538 1.00 0.00 H new ATOM 205 N GLY A 18 11.166 4.152 -5.010 1.00 0.00 N ATOM 206 CA GLY A 18 11.380 2.759 -4.659 1.00 0.00 C ATOM 207 C GLY A 18 10.237 2.018 -4.009 1.00 0.00 C ATOM 208 O GLY A 18 9.888 0.917 -4.436 1.00 0.00 O ATOM 0 H GLY A 18 11.396 4.814 -4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.655 2.222 -5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.237 2.710 -3.988 1.00 0.00 H new ATOM 212 N ARG A 19 9.663 2.591 -2.968 1.00 0.00 N ATOM 213 CA ARG A 19 8.997 1.766 -1.961 1.00 0.00 C ATOM 214 C ARG A 19 7.535 1.511 -2.260 1.00 0.00 C ATOM 215 O ARG A 19 6.759 2.429 -2.490 1.00 0.00 O ATOM 216 CB ARG A 19 9.108 2.405 -0.584 1.00 0.00 C ATOM 217 CG ARG A 19 8.369 1.626 0.497 1.00 0.00 C ATOM 218 CD ARG A 19 7.922 2.522 1.638 1.00 0.00 C ATOM 219 NE ARG A 19 9.014 2.886 2.536 1.00 0.00 N ATOM 220 CZ ARG A 19 9.488 4.121 2.675 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.062 5.102 1.889 1.00 0.00 N ATOM 222 NH2 ARG A 19 10.403 4.371 3.596 1.00 0.00 N ATOM 0 H ARG A 19 9.640 3.596 -2.794 1.00 0.00 H new ATOM 0 HA ARG A 19 9.512 0.806 -1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.160 2.485 -0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.712 3.420 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.500 1.135 0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.017 0.841 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.478 3.429 1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.143 2.015 2.208 1.00 0.00 H new ATOM 0 HE ARG A 19 9.441 2.146 3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.364 4.913 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.432 6.045 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.742 3.619 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.770 5.316 3.707 1.00 0.00 H new ATOM 236 N VAL A 20 7.169 0.241 -2.225 1.00 0.00 N ATOM 237 CA VAL A 20 5.782 -0.155 -2.374 1.00 0.00 C ATOM 238 C VAL A 20 5.127 -0.312 -1.008 1.00 0.00 C ATOM 239 O VAL A 20 5.718 -0.849 -0.073 1.00 0.00 O ATOM 240 CB VAL A 20 5.624 -1.466 -3.183 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.431 -2.601 -2.562 1.00 0.00 C ATOM 242 CG2 VAL A 20 4.150 -1.847 -3.305 1.00 0.00 C ATOM 0 H VAL A 20 7.817 -0.535 -2.094 1.00 0.00 H new ATOM 0 HA VAL A 20 5.285 0.638 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 20 6.017 -1.292 -4.185 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.299 -3.507 -3.153 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.487 -2.330 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.085 -2.779 -1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.059 -2.771 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.728 -1.993 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.609 -1.050 -3.815 1.00 0.00 H new ATOM 252 N TYR A 21 3.917 0.186 -0.904 1.00 0.00 N ATOM 253 CA TYR A 21 3.129 0.064 0.295 1.00 0.00 C ATOM 254 C TYR A 21 1.719 -0.360 -0.065 1.00 0.00 C ATOM 255 O TYR A 21 1.232 -0.053 -1.158 1.00 0.00 O ATOM 256 CB TYR A 21 3.152 1.375 1.090 1.00 0.00 C ATOM 257 CG TYR A 21 2.717 2.586 0.291 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.384 2.957 0.203 1.00 0.00 C ATOM 259 CD2 TYR A 21 3.660 3.357 -0.379 1.00 0.00 C ATOM 260 CE1 TYR A 21 1.001 4.067 -0.531 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.287 4.466 -1.113 1.00 0.00 C ATOM 262 CZ TYR A 21 1.956 4.817 -1.189 1.00 0.00 C ATOM 263 OH TYR A 21 1.578 5.924 -1.925 1.00 0.00 O ATOM 0 H TYR A 21 3.450 0.691 -1.657 1.00 0.00 H new ATOM 0 HA TYR A 21 3.558 -0.705 0.938 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.502 1.273 1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.161 1.543 1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.634 2.372 0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.703 3.084 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.041 4.345 -0.589 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.034 5.055 -1.625 1.00 0.00 H new ATOM 0 HH TYR A 21 2.372 6.339 -2.323 1.00 0.00 H new ATOM 273 N PHE A 22 1.071 -1.081 0.835 1.00 0.00 N ATOM 274 CA PHE A 22 -0.263 -1.590 0.567 1.00 0.00 C ATOM 275 C PHE A 22 -1.284 -0.562 1.020 1.00 0.00 C ATOM 276 O PHE A 22 -1.571 -0.409 2.209 1.00 0.00 O ATOM 277 CB PHE A 22 -0.500 -2.939 1.268 1.00 0.00 C ATOM 278 CG PHE A 22 0.252 -4.099 0.667 1.00 0.00 C ATOM 279 CD1 PHE A 22 1.376 -3.893 -0.119 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.170 -5.398 0.896 1.00 0.00 C ATOM 281 CE1 PHE A 22 2.065 -4.959 -0.661 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.514 -6.468 0.356 1.00 0.00 C ATOM 283 CZ PHE A 22 1.633 -6.250 -0.424 1.00 0.00 C ATOM 0 H PHE A 22 1.444 -1.326 1.752 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.368 -1.762 -0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.217 -2.843 2.316 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.566 -3.163 1.245 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.716 -2.886 -0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.045 -5.576 1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.940 -4.784 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.174 -7.476 0.543 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.169 -7.087 -0.848 1.00 0.00 H new ATOM 293 N VAL A 23 -1.789 0.165 0.051 1.00 0.00 N ATOM 294 CA VAL A 23 -2.693 1.268 0.289 1.00 0.00 C ATOM 295 C VAL A 23 -4.127 0.829 0.027 1.00 0.00 C ATOM 296 O VAL A 23 -4.368 -0.042 -0.798 1.00 0.00 O ATOM 297 CB VAL A 23 -2.290 2.482 -0.593 1.00 0.00 C ATOM 298 CG1 VAL A 23 -1.678 2.010 -1.904 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.474 3.397 -0.866 1.00 0.00 C ATOM 0 H VAL A 23 -1.582 0.006 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.627 1.579 1.332 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.546 3.055 -0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.402 2.874 -2.509 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.790 1.413 -1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.403 1.404 -2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.152 4.234 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.253 2.839 -1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.867 3.775 0.078 1.00 0.00 H new ATOM 309 N ASN A 24 -5.065 1.396 0.767 1.00 0.00 N ATOM 310 CA ASN A 24 -6.465 1.019 0.632 1.00 0.00 C ATOM 311 C ASN A 24 -7.350 2.263 0.655 1.00 0.00 C ATOM 312 O ASN A 24 -7.497 2.898 1.704 1.00 0.00 O ATOM 313 CB ASN A 24 -6.844 0.062 1.773 1.00 0.00 C ATOM 314 CG ASN A 24 -8.222 -0.564 1.632 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.160 0.050 1.123 1.00 0.00 O ATOM 316 ND2 ASN A 24 -8.345 -1.804 2.089 1.00 0.00 N ATOM 0 H ASN A 24 -4.885 2.117 1.466 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.617 0.513 -0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.100 -0.733 1.827 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.799 0.605 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.243 -2.284 2.025 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.542 -2.277 2.504 1.00 0.00 H new ATOM 323 N HIS A 25 -7.928 2.604 -0.505 1.00 0.00 N ATOM 324 CA HIS A 25 -8.825 3.765 -0.626 1.00 0.00 C ATOM 325 C HIS A 25 -9.946 3.724 0.409 1.00 0.00 C ATOM 326 O HIS A 25 -10.269 4.737 1.020 1.00 0.00 O ATOM 327 CB HIS A 25 -9.471 3.824 -2.018 1.00 0.00 C ATOM 328 CG HIS A 25 -8.595 4.371 -3.100 1.00 0.00 C ATOM 329 ND1 HIS A 25 -8.423 5.716 -3.330 1.00 0.00 N ATOM 330 CD2 HIS A 25 -7.845 3.742 -4.021 1.00 0.00 C ATOM 331 CE1 HIS A 25 -7.595 5.885 -4.344 1.00 0.00 C ATOM 332 NE2 HIS A 25 -7.227 4.698 -4.784 1.00 0.00 N ATOM 0 H HIS A 25 -7.791 2.092 -1.376 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.206 4.647 -0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.785 2.819 -2.299 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.372 4.434 -1.958 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -8.866 6.466 -2.800 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.747 2.673 -4.139 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.273 6.835 -4.745 1.00 0.00 H new ATOM 341 N ASN A 26 -10.520 2.541 0.603 1.00 0.00 N ATOM 342 CA ASN A 26 -11.701 2.375 1.448 1.00 0.00 C ATOM 343 C ASN A 26 -11.415 2.801 2.885 1.00 0.00 C ATOM 344 O ASN A 26 -12.250 3.428 3.536 1.00 0.00 O ATOM 345 CB ASN A 26 -12.170 0.916 1.430 1.00 0.00 C ATOM 346 CG ASN A 26 -12.453 0.410 0.028 1.00 0.00 C ATOM 347 OD1 ASN A 26 -13.557 0.574 -0.492 1.00 0.00 O ATOM 348 ND2 ASN A 26 -11.457 -0.218 -0.586 1.00 0.00 N ATOM 0 H ASN A 26 -10.184 1.675 0.183 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.488 3.013 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.408 0.288 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.072 0.821 2.035 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.590 -0.588 -1.527 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.559 -0.331 -0.116 1.00 0.00 H new ATOM 355 N THR A 27 -10.241 2.437 3.379 1.00 0.00 N ATOM 356 CA THR A 27 -9.844 2.777 4.740 1.00 0.00 C ATOM 357 C THR A 27 -9.113 4.118 4.800 1.00 0.00 C ATOM 358 O THR A 27 -9.029 4.742 5.858 1.00 0.00 O ATOM 359 CB THR A 27 -8.954 1.682 5.342 1.00 0.00 C ATOM 360 OG1 THR A 27 -7.756 1.529 4.569 1.00 0.00 O ATOM 361 CG2 THR A 27 -9.694 0.353 5.400 1.00 0.00 C ATOM 0 H THR A 27 -9.544 1.905 2.858 1.00 0.00 H new ATOM 0 HA THR A 27 -10.760 2.858 5.325 1.00 0.00 H new ATOM 0 HB THR A 27 -8.692 1.984 6.356 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.198 0.828 4.966 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.043 -0.408 5.830 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.585 0.460 6.018 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.985 0.054 4.393 1.00 0.00 H new ATOM 369 N ARG A 28 -8.591 4.548 3.649 1.00 0.00 N ATOM 370 CA ARG A 28 -7.719 5.723 3.570 1.00 0.00 C ATOM 371 C ARG A 28 -6.468 5.514 4.414 1.00 0.00 C ATOM 372 O ARG A 28 -5.923 6.458 4.986 1.00 0.00 O ATOM 373 CB ARG A 28 -8.445 6.998 4.012 1.00 0.00 C ATOM 374 CG ARG A 28 -9.572 7.417 3.085 1.00 0.00 C ATOM 375 CD ARG A 28 -10.071 8.815 3.412 1.00 0.00 C ATOM 376 NE ARG A 28 -9.012 9.824 3.274 1.00 0.00 N ATOM 377 CZ ARG A 28 -9.208 11.067 2.829 1.00 0.00 C ATOM 378 NH1 ARG A 28 -10.425 11.484 2.501 1.00 0.00 N ATOM 379 NH2 ARG A 28 -8.177 11.900 2.726 1.00 0.00 N ATOM 0 H ARG A 28 -8.759 4.095 2.751 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.431 5.848 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.849 6.846 5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.722 7.811 4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.226 7.385 2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.395 6.707 3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.901 9.067 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.458 8.833 4.431 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.063 9.557 3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.221 10.852 2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.564 12.436 2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.241 11.588 2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.322 12.851 2.386 1.00 0.00 H new ATOM 393 N ILE A 29 -6.008 4.272 4.464 1.00 0.00 N ATOM 394 CA ILE A 29 -4.850 3.907 5.278 1.00 0.00 C ATOM 395 C ILE A 29 -3.775 3.242 4.422 1.00 0.00 C ATOM 396 O ILE A 29 -4.084 2.537 3.457 1.00 0.00 O ATOM 397 CB ILE A 29 -5.257 2.964 6.442 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.176 3.699 7.423 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.034 2.407 7.171 1.00 0.00 C ATOM 400 CD1 ILE A 29 -6.691 2.825 8.547 1.00 0.00 C ATOM 0 H ILE A 29 -6.419 3.494 3.949 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.445 4.825 5.704 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.797 2.120 6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.635 4.544 7.850 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.025 4.108 6.875 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.359 1.752 7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.419 1.842 6.471 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.451 3.230 7.584 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.334 3.414 9.200 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.260 1.994 8.130 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.849 2.437 9.121 1.00 0.00 H new ATOM 412 N THR A 30 -2.520 3.502 4.770 1.00 0.00 N ATOM 413 CA THR A 30 -1.380 2.881 4.124 1.00 0.00 C ATOM 414 C THR A 30 -0.708 1.896 5.083 1.00 0.00 C ATOM 415 O THR A 30 -0.175 2.291 6.118 1.00 0.00 O ATOM 416 CB THR A 30 -0.369 3.954 3.682 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.151 4.880 4.756 1.00 0.00 O ATOM 418 CG2 THR A 30 -0.879 4.705 2.459 1.00 0.00 C ATOM 0 H THR A 30 -2.268 4.154 5.513 1.00 0.00 H new ATOM 0 HA THR A 30 -1.728 2.341 3.243 1.00 0.00 H new ATOM 0 HB THR A 30 0.568 3.462 3.422 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.195 5.723 4.396 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.149 5.458 2.164 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.029 4.004 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.825 5.191 2.699 1.00 0.00 H new ATOM 426 N GLN A 31 -0.751 0.619 4.747 1.00 0.00 N ATOM 427 CA GLN A 31 -0.247 -0.413 5.637 1.00 0.00 C ATOM 428 C GLN A 31 0.904 -1.181 4.999 1.00 0.00 C ATOM 429 O GLN A 31 0.991 -1.276 3.777 1.00 0.00 O ATOM 430 CB GLN A 31 -1.373 -1.375 6.008 1.00 0.00 C ATOM 431 CG GLN A 31 -2.518 -0.722 6.764 1.00 0.00 C ATOM 432 CD GLN A 31 -2.182 -0.418 8.216 1.00 0.00 C ATOM 433 OE1 GLN A 31 -1.030 -0.158 8.569 1.00 0.00 O ATOM 434 NE2 GLN A 31 -3.195 -0.451 9.072 1.00 0.00 N ATOM 0 H GLN A 31 -1.129 0.272 3.866 1.00 0.00 H new ATOM 0 HA GLN A 31 0.129 0.072 6.538 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.764 -1.829 5.098 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.963 -2.182 6.616 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.796 0.204 6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.388 -1.377 6.729 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.135 -0.670 8.742 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.034 -0.257 10.060 1.00 0.00 H new ATOM 443 N TRP A 32 1.816 -1.681 5.830 1.00 0.00 N ATOM 444 CA TRP A 32 2.892 -2.541 5.349 1.00 0.00 C ATOM 445 C TRP A 32 2.385 -3.965 5.161 1.00 0.00 C ATOM 446 O TRP A 32 2.741 -4.645 4.204 1.00 0.00 O ATOM 447 CB TRP A 32 4.068 -2.603 6.336 1.00 0.00 C ATOM 448 CG TRP A 32 4.793 -1.312 6.585 1.00 0.00 C ATOM 449 CD1 TRP A 32 5.283 -0.882 7.787 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.134 -0.304 5.630 1.00 0.00 C ATOM 451 NE1 TRP A 32 5.898 0.334 7.638 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.820 0.711 6.324 1.00 0.00 C ATOM 453 CE3 TRP A 32 4.927 -0.158 4.257 1.00 0.00 C ATOM 454 CZ2 TRP A 32 6.294 1.854 5.691 1.00 0.00 C ATOM 455 CZ3 TRP A 32 5.398 0.980 3.632 1.00 0.00 C ATOM 456 CH2 TRP A 32 6.076 1.972 4.349 1.00 0.00 C ATOM 0 H TRP A 32 1.831 -1.506 6.835 1.00 0.00 H new ATOM 0 HA TRP A 32 3.231 -2.112 4.406 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.695 -2.976 7.290 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.787 -3.334 5.967 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.198 -1.422 8.718 1.00 0.00 H new ATOM 0 HE1 TRP A 32 6.341 0.870 8.384 1.00 0.00 H new ATOM 0 HE3 TRP A 32 4.409 -0.920 3.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.817 2.622 6.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 5.240 1.106 2.571 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.434 2.849 3.830 1.00 0.00 H new ATOM 467 N GLU A 33 1.545 -4.396 6.087 1.00 0.00 N ATOM 468 CA GLU A 33 1.203 -5.804 6.221 1.00 0.00 C ATOM 469 C GLU A 33 -0.096 -6.141 5.503 1.00 0.00 C ATOM 470 O GLU A 33 -1.064 -5.384 5.560 1.00 0.00 O ATOM 471 CB GLU A 33 1.090 -6.154 7.705 1.00 0.00 C ATOM 472 CG GLU A 33 2.247 -5.614 8.527 1.00 0.00 C ATOM 473 CD GLU A 33 2.127 -5.925 10.003 1.00 0.00 C ATOM 474 OE1 GLU A 33 1.301 -5.287 10.688 1.00 0.00 O ATOM 475 OE2 GLU A 33 2.887 -6.785 10.490 1.00 0.00 O ATOM 0 H GLU A 33 1.084 -3.786 6.762 1.00 0.00 H new ATOM 0 HA GLU A 33 1.993 -6.394 5.757 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.154 -5.755 8.097 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.046 -7.237 7.816 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.179 -6.033 8.149 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.306 -4.534 8.394 1.00 0.00 H new ATOM 482 N ASP A 34 -0.091 -7.278 4.819 1.00 0.00 N ATOM 483 CA ASP A 34 -1.277 -7.800 4.156 1.00 0.00 C ATOM 484 C ASP A 34 -2.055 -8.720 5.095 1.00 0.00 C ATOM 485 O ASP A 34 -1.578 -9.791 5.471 1.00 0.00 O ATOM 486 CB ASP A 34 -0.891 -8.548 2.870 1.00 0.00 C ATOM 487 CG ASP A 34 0.141 -9.636 3.107 1.00 0.00 C ATOM 488 OD1 ASP A 34 1.284 -9.303 3.481 1.00 0.00 O ATOM 489 OD2 ASP A 34 -0.184 -10.828 2.919 1.00 0.00 O ATOM 0 H ASP A 34 0.737 -7.864 4.709 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.917 -6.960 3.887 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.785 -8.991 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.500 -7.835 2.144 1.00 0.00 H new ATOM 494 N PRO A 35 -3.244 -8.269 5.530 1.00 0.00 N ATOM 495 CA PRO A 35 -4.133 -9.042 6.398 1.00 0.00 C ATOM 496 C PRO A 35 -4.245 -10.514 6.003 1.00 0.00 C ATOM 497 CB PRO A 35 -5.496 -8.356 6.230 1.00 0.00 C ATOM 498 CG PRO A 35 -5.249 -7.044 5.552 1.00 0.00 C ATOM 499 CD PRO A 35 -3.779 -6.931 5.257 1.00 0.00 C ATOM 0 HA PRO A 35 -3.757 -9.055 7.421 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.168 -8.976 5.636 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -5.973 -8.205 7.198 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -5.827 -6.979 4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.572 -6.221 6.189 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.604 -6.637 4.222 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.305 -6.178 5.887 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 9.917 -1.509 11.220 1.00 0.00 N ATOM 509 CA GLU B 101 10.653 -0.427 11.911 1.00 0.00 C ATOM 510 C GLU B 101 10.359 0.940 11.306 1.00 0.00 C ATOM 511 O GLU B 101 10.237 1.925 12.036 1.00 0.00 O ATOM 512 CB GLU B 101 12.165 -0.689 11.898 1.00 0.00 C ATOM 513 CG GLU B 101 12.647 -1.555 13.056 1.00 0.00 C ATOM 514 CD GLU B 101 12.163 -2.987 12.982 1.00 0.00 C ATOM 515 OE1 GLU B 101 10.938 -3.217 13.073 1.00 0.00 O ATOM 516 OE2 GLU B 101 13.006 -3.890 12.842 1.00 0.00 O ATOM 0 HA GLU B 101 10.304 -0.422 12.944 1.00 0.00 H new ATOM 0 HB2 GLU B 101 12.433 -1.172 10.958 1.00 0.00 H new ATOM 0 HB3 GLU B 101 12.690 0.266 11.927 1.00 0.00 H new ATOM 0 HG2 GLU B 101 13.737 -1.549 13.075 1.00 0.00 H new ATOM 0 HG3 GLU B 101 12.310 -1.114 13.994 1.00 0.00 H new ATOM 525 N GLU B 102 10.244 1.017 9.985 1.00 0.00 N ATOM 526 CA GLU B 102 10.025 2.306 9.351 1.00 0.00 C ATOM 527 C GLU B 102 8.539 2.659 9.348 1.00 0.00 C ATOM 528 O GLU B 102 7.676 1.777 9.311 1.00 0.00 O ATOM 529 CB GLU B 102 10.595 2.305 7.926 1.00 0.00 C ATOM 530 CG GLU B 102 9.994 1.249 7.015 1.00 0.00 C ATOM 531 CD GLU B 102 10.733 1.127 5.696 1.00 0.00 C ATOM 532 OE1 GLU B 102 11.836 0.536 5.678 1.00 0.00 O ATOM 533 OE2 GLU B 102 10.224 1.621 4.668 1.00 0.00 O ATOM 0 H GLU B 102 10.297 0.222 9.348 1.00 0.00 H new ATOM 0 HA GLU B 102 10.549 3.070 9.926 1.00 0.00 H new ATOM 0 HB2 GLU B 102 10.433 3.287 7.481 1.00 0.00 H new ATOM 0 HB3 GLU B 102 11.673 2.153 7.978 1.00 0.00 H new ATOM 0 HG2 GLU B 102 10.006 0.285 7.524 1.00 0.00 H new ATOM 0 HG3 GLU B 102 8.950 1.494 6.821 1.00 0.00 H new ATOM 540 N PRO B 103 8.227 3.963 9.418 1.00 0.00 N ATOM 541 CA PRO B 103 6.852 4.460 9.383 1.00 0.00 C ATOM 542 C PRO B 103 6.274 4.473 7.973 1.00 0.00 C ATOM 543 O PRO B 103 7.003 4.646 6.996 1.00 0.00 O ATOM 544 CB PRO B 103 6.985 5.883 9.918 1.00 0.00 C ATOM 545 CG PRO B 103 8.356 6.304 9.516 1.00 0.00 C ATOM 546 CD PRO B 103 9.205 5.063 9.557 1.00 0.00 C ATOM 0 HA PRO B 103 6.174 3.831 9.959 1.00 0.00 H new ATOM 0 HB2 PRO B 103 6.227 6.540 9.492 1.00 0.00 H new ATOM 0 HB3 PRO B 103 6.861 5.914 11.001 1.00 0.00 H new ATOM 0 HG2 PRO B 103 8.352 6.740 8.517 1.00 0.00 H new ATOM 0 HG3 PRO B 103 8.744 7.064 10.194 1.00 0.00 H new ATOM 0 HD2 PRO B 103 9.937 5.052 8.749 1.00 0.00 H new ATOM 0 HD3 PRO B 103 9.761 4.989 10.492 1.00 0.00 H new ATOM 554 N PRO B 104 4.958 4.278 7.845 1.00 0.00 N ATOM 555 CA PRO B 104 4.271 4.369 6.566 1.00 0.00 C ATOM 556 C PRO B 104 4.040 5.821 6.153 1.00 0.00 C ATOM 557 O PRO B 104 3.842 6.694 7.001 1.00 0.00 O ATOM 558 CB PRO B 104 2.927 3.661 6.807 1.00 0.00 C ATOM 559 CG PRO B 104 2.970 3.151 8.210 1.00 0.00 C ATOM 560 CD PRO B 104 4.031 3.942 8.925 1.00 0.00 C ATOM 0 HA PRO B 104 4.852 3.919 5.761 1.00 0.00 H new ATOM 0 HB2 PRO B 104 2.094 4.350 6.669 1.00 0.00 H new ATOM 0 HB3 PRO B 104 2.785 2.844 6.100 1.00 0.00 H new ATOM 0 HG2 PRO B 104 2.002 3.274 8.696 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.203 2.086 8.228 1.00 0.00 H new ATOM 0 HD2 PRO B 104 3.621 4.833 9.400 1.00 0.00 H new ATOM 0 HD3 PRO B 104 4.515 3.357 9.708 1.00 0.00 H new ATOM 568 N PRO B 105 4.032 6.090 4.840 1.00 0.00 N ATOM 569 CA PRO B 105 3.775 7.423 4.292 1.00 0.00 C ATOM 570 C PRO B 105 2.283 7.730 4.327 1.00 0.00 C ATOM 571 O PRO B 105 1.462 6.819 4.225 1.00 0.00 O ATOM 572 CB PRO B 105 4.271 7.328 2.836 1.00 0.00 C ATOM 573 CG PRO B 105 4.906 5.980 2.707 1.00 0.00 C ATOM 574 CD PRO B 105 4.298 5.122 3.774 1.00 0.00 C ATOM 0 HA PRO B 105 4.270 8.215 4.854 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.445 7.439 2.134 1.00 0.00 H new ATOM 0 HB3 PRO B 105 4.987 8.120 2.615 1.00 0.00 H new ATOM 0 HG2 PRO B 105 4.724 5.558 1.719 1.00 0.00 H new ATOM 0 HG3 PRO B 105 5.987 6.046 2.831 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.386 4.633 3.432 1.00 0.00 H new ATOM 0 HD3 PRO B 105 4.978 4.335 4.100 1.00 0.00 H new ATOM 582 N PRO B 106 1.895 9.001 4.479 1.00 0.00 N ATOM 583 CA PRO B 106 0.497 9.360 4.696 1.00 0.00 C ATOM 584 C PRO B 106 -0.314 9.313 3.404 1.00 0.00 C ATOM 585 O PRO B 106 0.209 9.534 2.310 1.00 0.00 O ATOM 586 CB PRO B 106 0.583 10.788 5.232 1.00 0.00 C ATOM 587 CG PRO B 106 1.843 11.338 4.659 1.00 0.00 C ATOM 588 CD PRO B 106 2.782 10.176 4.490 1.00 0.00 C ATOM 0 HA PRO B 106 -0.009 8.670 5.371 1.00 0.00 H new ATOM 0 HB2 PRO B 106 -0.281 11.378 4.925 1.00 0.00 H new ATOM 0 HB3 PRO B 106 0.606 10.800 6.322 1.00 0.00 H new ATOM 0 HG2 PRO B 106 1.653 11.825 3.702 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.273 12.091 5.320 1.00 0.00 H new ATOM 0 HD2 PRO B 106 3.352 10.255 3.564 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.504 10.124 5.305 1.00 0.00 H new ATOM 596 N TYR B 107 -1.588 8.988 3.554 1.00 0.00 N ATOM 597 CA TYR B 107 -2.442 8.640 2.434 1.00 0.00 C ATOM 598 C TYR B 107 -2.919 9.863 1.658 1.00 0.00 C ATOM 599 O TYR B 107 -3.588 10.748 2.196 1.00 0.00 O ATOM 600 CB TYR B 107 -3.643 7.827 2.935 1.00 0.00 C ATOM 601 CG TYR B 107 -4.708 7.586 1.887 1.00 0.00 C ATOM 602 CD1 TYR B 107 -4.573 6.574 0.947 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.852 8.373 1.843 1.00 0.00 C ATOM 604 CE1 TYR B 107 -5.549 6.352 -0.007 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.831 8.156 0.894 1.00 0.00 C ATOM 606 CZ TYR B 107 -6.675 7.145 -0.027 1.00 0.00 C ATOM 607 OH TYR B 107 -7.651 6.926 -0.968 1.00 0.00 O ATOM 0 H TYR B 107 -2.058 8.959 4.459 1.00 0.00 H new ATOM 0 HA TYR B 107 -1.849 8.041 1.744 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.288 6.865 3.304 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -4.092 8.347 3.781 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -3.692 5.950 0.961 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.978 9.168 2.563 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -5.429 5.561 -0.733 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.715 8.776 0.874 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.307 6.326 -1.663 1.00 0.00 H new ATOM 617 N GLU B 108 -2.564 9.894 0.386 1.00 0.00 N ATOM 618 CA GLU B 108 -3.146 10.828 -0.556 1.00 0.00 C ATOM 619 C GLU B 108 -3.680 10.039 -1.748 1.00 0.00 C ATOM 620 O GLU B 108 -3.275 8.893 -1.967 1.00 0.00 O ATOM 621 CB GLU B 108 -2.134 11.883 -1.025 1.00 0.00 C ATOM 622 CG GLU B 108 -0.886 11.309 -1.680 1.00 0.00 C ATOM 623 CD GLU B 108 -0.052 12.373 -2.367 1.00 0.00 C ATOM 624 OE1 GLU B 108 0.375 13.335 -1.690 1.00 0.00 O ATOM 625 OE2 GLU B 108 0.176 12.259 -3.588 1.00 0.00 O ATOM 0 H GLU B 108 -1.865 9.273 -0.021 1.00 0.00 H new ATOM 0 HA GLU B 108 -3.953 11.367 -0.060 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -2.626 12.552 -1.732 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -1.835 12.488 -0.169 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -0.280 10.808 -0.925 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -1.177 10.552 -2.409 1.00 0.00 H new ATOM 632 N ASP B 109 -4.588 10.638 -2.499 1.00 0.00 N ATOM 633 CA ASP B 109 -5.220 9.963 -3.623 1.00 0.00 C ATOM 634 C ASP B 109 -4.266 9.910 -4.812 1.00 0.00 C ATOM 635 O ASP B 109 -3.615 10.931 -5.101 1.00 0.00 O ATOM 636 CB ASP B 109 -6.533 10.667 -4.005 1.00 0.00 C ATOM 637 CG ASP B 109 -6.322 12.063 -4.553 1.00 0.00 C ATOM 638 OD1 ASP B 109 -5.953 12.970 -3.774 1.00 0.00 O ATOM 639 OD2 ASP B 109 -6.542 12.263 -5.767 1.00 0.00 O ATOM 640 OXT ASP B 109 -4.176 8.846 -5.461 1.00 0.00 O ATOM 0 H ASP B 109 -4.906 11.596 -2.351 1.00 0.00 H new ATOM 0 HA ASP B 109 -5.457 8.941 -3.328 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -7.057 10.067 -4.749 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -7.178 10.721 -3.128 1.00 0.00 H new TER 645 ASP B 109