USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 48 GLN : amide:sc= 1.03 K(o=2.3,f=-4.7!) USER MOD Set 1.2: A 49 THR OG1 : rot -74:sc= 1.25 USER MOD Set 2.1: A 19 GLN : amide:sc= 0.249 K(o=0.78,f=1.7) USER MOD Set 2.2: A 38 SER OG : rot 137:sc= 0.528 USER MOD Set 3.1: A 26 LYS NZ :NH3+ -99:sc= -2.86! (180deg=-3.2!) USER MOD Set 3.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 TRP N :NH3+ 144:sc= 0.0345 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.882 K(o=0.88,f=-0.24) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= 0.74 (180deg=0.111) USER MOD Single : A 15 SER OG : rot -4:sc= 1.09 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0108 (180deg=-0.198) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 130:sc= 2.77 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0315 USER MOD Single : A 30 LYS NZ :NH3+ -135:sc= 0.0568 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 1.38! C(o=1.4!,f=-9.7!) USER MOD Single : A 45 ASN : amide:sc= 0.224 K(o=0.22,f=-2.2!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0225) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.435 -13.105 2.996 1.00 0.00 N ATOM 2 CA TRP A 1 12.043 -11.927 2.275 1.00 0.00 C ATOM 3 C TRP A 1 13.227 -10.973 2.229 1.00 0.00 C ATOM 4 O TRP A 1 13.992 -10.833 3.182 1.00 0.00 O ATOM 5 CB TRP A 1 10.788 -11.229 2.916 1.00 0.00 C ATOM 6 CG TRP A 1 10.333 -9.913 2.297 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.546 -9.672 1.208 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.768 -8.628 2.770 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.446 -8.339 0.977 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.216 -7.671 1.903 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.578 -8.254 3.841 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.465 -6.321 2.091 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.793 -6.886 4.056 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.236 -5.930 3.192 1.00 0.00 C ATOM 0 H1 TRP A 1 11.630 -13.454 3.554 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.735 -13.840 2.324 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.225 -12.876 3.633 1.00 0.00 H new ATOM 0 HA TRP A 1 11.752 -12.215 1.265 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.953 -11.929 2.874 1.00 0.00 H new ATOM 0 HB3 TRP A 1 11.002 -11.051 3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.069 -10.437 0.613 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.892 -7.904 0.239 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.026 -8.996 4.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 10.073 -5.586 1.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.393 -6.564 4.894 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.404 -4.880 3.379 1.00 0.00 H new ATOM 25 N GLN A 2 13.334 -10.237 1.105 1.00 0.00 N ATOM 26 CA GLN A 2 14.212 -9.128 0.824 1.00 0.00 C ATOM 27 C GLN A 2 13.263 -8.296 -0.024 1.00 0.00 C ATOM 28 O GLN A 2 12.413 -8.931 -0.656 1.00 0.00 O ATOM 29 CB GLN A 2 15.468 -9.555 0.021 1.00 0.00 C ATOM 30 CG GLN A 2 16.524 -10.359 0.823 1.00 0.00 C ATOM 31 CD GLN A 2 17.104 -9.568 1.994 1.00 0.00 C ATOM 32 OE1 GLN A 2 18.141 -8.927 1.888 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.458 -9.607 3.176 1.00 0.00 N ATOM 0 H GLN A 2 12.739 -10.441 0.302 1.00 0.00 H new ATOM 0 HA GLN A 2 14.633 -8.634 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.148 -10.155 -0.831 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.944 -8.660 -0.380 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.068 -11.275 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 2 17.332 -10.656 0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.593 -10.140 3.267 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.834 -9.103 3.979 1.00 0.00 H new ATOM 42 N PRO A 3 13.293 -6.950 -0.091 1.00 0.00 N ATOM 43 CA PRO A 3 12.255 -6.147 -0.738 1.00 0.00 C ATOM 44 C PRO A 3 12.242 -6.229 -2.295 1.00 0.00 C ATOM 45 O PRO A 3 13.290 -5.995 -2.896 1.00 0.00 O ATOM 46 CB PRO A 3 12.472 -4.712 -0.206 1.00 0.00 C ATOM 47 CG PRO A 3 13.923 -4.700 0.313 1.00 0.00 C ATOM 48 CD PRO A 3 14.204 -6.146 0.708 1.00 0.00 C ATOM 0 HA PRO A 3 11.266 -6.531 -0.489 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.327 -3.972 -0.993 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.765 -4.474 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.616 -4.358 -0.456 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.034 -4.028 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.242 -6.413 0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.034 -6.302 1.773 1.00 0.00 H new ATOM 56 N PRO A 4 11.107 -6.624 -2.921 1.00 0.00 N ATOM 57 CA PRO A 4 10.904 -6.804 -4.365 1.00 0.00 C ATOM 58 C PRO A 4 10.363 -5.503 -4.993 1.00 0.00 C ATOM 59 O PRO A 4 11.099 -4.518 -4.991 1.00 0.00 O ATOM 60 CB PRO A 4 9.883 -7.958 -4.381 1.00 0.00 C ATOM 61 CG PRO A 4 9.026 -7.668 -3.171 1.00 0.00 C ATOM 62 CD PRO A 4 9.965 -7.100 -2.160 1.00 0.00 C ATOM 0 HA PRO A 4 11.800 -7.026 -4.944 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.296 -7.965 -5.299 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.371 -8.930 -4.307 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.230 -6.963 -3.411 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.547 -8.574 -2.800 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.498 -6.288 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.264 -7.855 -1.433 1.00 0.00 H new ATOM 70 N TRP A 5 9.092 -5.452 -5.528 1.00 0.00 N ATOM 71 CA TRP A 5 8.427 -4.280 -6.098 1.00 0.00 C ATOM 72 C TRP A 5 7.717 -3.401 -5.080 1.00 0.00 C ATOM 73 O TRP A 5 8.133 -2.272 -4.826 1.00 0.00 O ATOM 74 CB TRP A 5 7.384 -4.540 -7.256 1.00 0.00 C ATOM 75 CG TRP A 5 6.443 -5.740 -7.335 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.678 -6.988 -7.836 1.00 0.00 C ATOM 77 CD2 TRP A 5 5.014 -5.591 -7.332 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.477 -7.650 -8.064 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.452 -6.780 -7.835 1.00 0.00 C ATOM 80 CE3 TRP A 5 4.202 -4.552 -6.934 1.00 0.00 C ATOM 81 CZ2 TRP A 5 3.071 -6.930 -7.951 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.837 -4.659 -7.093 1.00 0.00 C ATOM 83 CH2 TRP A 5 2.259 -5.841 -7.592 1.00 0.00 C ATOM 0 H TRP A 5 8.498 -6.281 -5.562 1.00 0.00 H new ATOM 0 HA TRP A 5 9.298 -3.778 -6.520 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.746 -3.657 -7.288 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.960 -4.550 -8.181 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.657 -7.402 -8.028 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.379 -8.623 -8.354 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.631 -3.661 -6.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.639 -7.854 -8.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.203 -3.825 -6.831 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.187 -5.911 -7.699 1.00 0.00 H new ATOM 94 N TYR A 6 6.588 -3.922 -4.518 1.00 0.00 N ATOM 95 CA TYR A 6 5.539 -3.350 -3.650 1.00 0.00 C ATOM 96 C TYR A 6 5.922 -2.252 -2.690 1.00 0.00 C ATOM 97 O TYR A 6 5.350 -1.167 -2.681 1.00 0.00 O ATOM 98 CB TYR A 6 4.805 -4.493 -2.863 1.00 0.00 C ATOM 99 CG TYR A 6 4.947 -5.858 -3.499 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.067 -6.348 -4.469 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.901 -6.740 -2.980 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.110 -7.683 -4.902 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.936 -8.097 -3.396 1.00 0.00 C ATOM 104 CZ TYR A 6 5.070 -8.539 -4.384 1.00 0.00 C ATOM 105 OH TYR A 6 5.147 -9.868 -4.827 1.00 0.00 O ATOM 0 H TYR A 6 6.371 -4.902 -4.698 1.00 0.00 H new ATOM 0 HA TYR A 6 4.892 -2.845 -4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.198 -4.533 -1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.746 -4.246 -2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.334 -5.681 -4.897 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.619 -6.385 -2.255 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.400 -8.041 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.636 -8.784 -2.943 1.00 0.00 H new ATOM 0 HH TYR A 6 5.877 -10.326 -4.361 1.00 0.00 H new ATOM 115 N CYS A 7 6.971 -2.503 -1.878 1.00 0.00 N ATOM 116 CA CYS A 7 7.508 -1.647 -0.835 1.00 0.00 C ATOM 117 C CYS A 7 7.972 -0.277 -1.314 1.00 0.00 C ATOM 118 O CYS A 7 7.713 0.737 -0.680 1.00 0.00 O ATOM 119 CB CYS A 7 8.642 -2.370 -0.048 1.00 0.00 C ATOM 120 SG CYS A 7 8.281 -4.148 0.046 1.00 0.00 S ATOM 0 H CYS A 7 7.492 -3.377 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 7 6.669 -1.452 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.601 -2.209 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.726 -1.952 0.955 1.00 0.00 H new ATOM 125 N LYS A 8 8.626 -0.261 -2.505 1.00 0.00 N ATOM 126 CA LYS A 8 9.118 0.919 -3.189 1.00 0.00 C ATOM 127 C LYS A 8 8.141 1.385 -4.288 1.00 0.00 C ATOM 128 O LYS A 8 8.513 2.159 -5.168 1.00 0.00 O ATOM 129 CB LYS A 8 10.478 0.574 -3.868 1.00 0.00 C ATOM 130 CG LYS A 8 11.582 0.207 -2.866 1.00 0.00 C ATOM 131 CD LYS A 8 12.826 -0.406 -3.525 1.00 0.00 C ATOM 132 CE LYS A 8 13.691 0.586 -4.330 1.00 0.00 C ATOM 133 NZ LYS A 8 14.244 1.661 -3.468 1.00 0.00 N ATOM 0 H LYS A 8 8.823 -1.119 -3.020 1.00 0.00 H new ATOM 0 HA LYS A 8 9.227 1.716 -2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.331 -0.258 -4.557 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.806 1.427 -4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.875 1.101 -2.316 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.181 -0.498 -2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.444 -0.858 -2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.508 -1.210 -4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.509 0.049 -4.810 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.091 1.030 -5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.193 1.921 -3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.622 2.494 -3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.304 1.322 -2.487 1.00 0.00 H new ATOM 147 N GLU A 9 6.862 0.913 -4.315 1.00 0.00 N ATOM 148 CA GLU A 9 5.908 1.188 -5.388 1.00 0.00 C ATOM 149 C GLU A 9 5.066 2.432 -5.062 1.00 0.00 C ATOM 150 O GLU A 9 4.464 2.428 -3.987 1.00 0.00 O ATOM 151 CB GLU A 9 5.000 -0.056 -5.568 1.00 0.00 C ATOM 152 CG GLU A 9 4.191 -0.175 -6.889 1.00 0.00 C ATOM 153 CD GLU A 9 2.952 -1.030 -6.709 1.00 0.00 C ATOM 154 OE1 GLU A 9 2.867 -1.728 -5.664 1.00 0.00 O ATOM 155 OE2 GLU A 9 2.086 -1.015 -7.623 1.00 0.00 O ATOM 0 H GLU A 9 6.477 0.326 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 9 6.445 1.390 -6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.626 -0.944 -5.477 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.293 -0.078 -4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.902 0.819 -7.230 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.822 -0.607 -7.665 1.00 0.00 H new ATOM 162 N PRO A 10 4.958 3.494 -5.880 1.00 0.00 N ATOM 163 CA PRO A 10 4.344 4.775 -5.498 1.00 0.00 C ATOM 164 C PRO A 10 2.847 4.762 -5.110 1.00 0.00 C ATOM 165 O PRO A 10 2.065 4.024 -5.707 1.00 0.00 O ATOM 166 CB PRO A 10 4.615 5.662 -6.746 1.00 0.00 C ATOM 167 CG PRO A 10 5.946 5.123 -7.269 1.00 0.00 C ATOM 168 CD PRO A 10 5.732 3.623 -7.116 1.00 0.00 C ATOM 0 HA PRO A 10 4.777 5.131 -4.563 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.822 5.568 -7.488 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.682 6.718 -6.484 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.129 5.410 -8.305 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.794 5.480 -6.685 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.193 3.209 -7.968 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.681 3.090 -7.049 1.00 0.00 H new ATOM 176 N VAL A 11 2.420 5.620 -4.133 1.00 0.00 N ATOM 177 CA VAL A 11 1.008 5.791 -3.765 1.00 0.00 C ATOM 178 C VAL A 11 0.293 6.714 -4.768 1.00 0.00 C ATOM 179 O VAL A 11 0.792 7.773 -5.132 1.00 0.00 O ATOM 180 CB VAL A 11 0.824 6.224 -2.314 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.306 7.662 -2.023 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.633 5.990 -1.863 1.00 0.00 C ATOM 0 H VAL A 11 3.056 6.204 -3.589 1.00 0.00 H new ATOM 0 HA VAL A 11 0.529 4.814 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 11 1.477 5.591 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.141 7.895 -0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.369 7.743 -2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.748 8.365 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.748 6.304 -0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.307 6.570 -2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.875 4.931 -1.950 1.00 0.00 H new ATOM 192 N ARG A 12 -0.881 6.266 -5.262 1.00 0.00 N ATOM 193 CA ARG A 12 -1.679 6.873 -6.305 1.00 0.00 C ATOM 194 C ARG A 12 -3.074 6.967 -5.718 1.00 0.00 C ATOM 195 O ARG A 12 -3.532 5.971 -5.164 1.00 0.00 O ATOM 196 CB ARG A 12 -1.734 5.896 -7.529 1.00 0.00 C ATOM 197 CG ARG A 12 -0.386 5.455 -8.102 1.00 0.00 C ATOM 198 CD ARG A 12 0.338 6.452 -9.033 1.00 0.00 C ATOM 199 NE ARG A 12 1.545 5.754 -9.684 1.00 0.00 N ATOM 200 CZ ARG A 12 1.433 4.889 -10.694 1.00 0.00 C ATOM 201 NH1 ARG A 12 0.297 4.661 -11.338 1.00 0.00 N ATOM 202 NH2 ARG A 12 2.513 4.223 -11.073 1.00 0.00 N ATOM 0 H ARG A 12 -1.310 5.412 -4.907 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.283 7.836 -6.626 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.288 5.005 -7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.304 6.375 -8.325 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.278 5.226 -7.269 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.539 4.527 -8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.346 6.813 -9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.669 7.322 -8.466 1.00 0.00 H new ATOM 0 HE ARG A 12 2.477 5.963 -9.326 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.551 5.159 -11.068 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.271 3.987 -12.104 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.401 4.378 -10.596 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.457 3.555 -11.842 1.00 0.00 H new ATOM 216 N ILE A 13 -3.836 8.101 -5.797 1.00 0.00 N ATOM 217 CA ILE A 13 -5.217 8.118 -5.300 1.00 0.00 C ATOM 218 C ILE A 13 -6.218 7.941 -6.436 1.00 0.00 C ATOM 219 O ILE A 13 -7.201 7.207 -6.306 1.00 0.00 O ATOM 220 CB ILE A 13 -5.548 9.233 -4.305 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.968 9.036 -3.749 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.361 10.674 -4.774 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.389 9.806 -2.489 1.00 0.00 C ATOM 0 H ILE A 13 -3.513 8.984 -6.192 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.317 7.238 -4.665 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.789 9.120 -3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.670 9.294 -4.542 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.096 7.973 -3.543 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.632 11.357 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.319 10.834 -5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.998 10.861 -5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.418 9.552 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.733 9.536 -1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.316 10.877 -2.676 1.00 0.00 H new ATOM 235 N GLY A 14 -5.994 8.675 -7.556 1.00 0.00 N ATOM 236 CA GLY A 14 -6.948 8.801 -8.677 1.00 0.00 C ATOM 237 C GLY A 14 -7.834 10.023 -8.514 1.00 0.00 C ATOM 238 O GLY A 14 -7.594 10.863 -7.652 1.00 0.00 O ATOM 0 H GLY A 14 -5.133 9.201 -7.703 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.401 8.869 -9.617 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.567 7.905 -8.733 1.00 0.00 H new ATOM 242 N SER A 15 -8.914 10.213 -9.313 1.00 0.00 N ATOM 243 CA SER A 15 -9.757 11.412 -9.172 1.00 0.00 C ATOM 244 C SER A 15 -11.165 11.223 -9.697 1.00 0.00 C ATOM 245 O SER A 15 -11.412 11.274 -10.899 1.00 0.00 O ATOM 246 CB SER A 15 -9.143 12.681 -9.844 1.00 0.00 C ATOM 247 OG SER A 15 -7.985 13.083 -9.120 1.00 0.00 O ATOM 0 H SER A 15 -9.211 9.565 -10.043 1.00 0.00 H new ATOM 0 HA SER A 15 -9.801 11.568 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.882 12.467 -10.881 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.875 13.489 -9.859 1.00 0.00 H new ATOM 0 HG SER A 15 -7.874 12.508 -8.334 1.00 0.00 H new ATOM 253 N CYS A 16 -12.116 11.031 -8.756 1.00 0.00 N ATOM 254 CA CYS A 16 -13.545 10.910 -8.951 1.00 0.00 C ATOM 255 C CYS A 16 -14.106 11.012 -7.541 1.00 0.00 C ATOM 256 O CYS A 16 -13.430 10.637 -6.584 1.00 0.00 O ATOM 257 CB CYS A 16 -13.978 9.681 -9.810 1.00 0.00 C ATOM 258 SG CYS A 16 -13.212 8.061 -9.518 1.00 0.00 S ATOM 0 H CYS A 16 -11.866 10.953 -7.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.965 11.694 -9.581 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -15.054 9.559 -9.684 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -13.806 9.938 -10.855 1.00 0.00 H new ATOM 263 N LYS A 17 -15.315 11.607 -7.362 1.00 0.00 N ATOM 264 CA LYS A 17 -15.859 12.067 -6.069 1.00 0.00 C ATOM 265 C LYS A 17 -16.458 11.075 -5.066 1.00 0.00 C ATOM 266 O LYS A 17 -17.484 11.317 -4.430 1.00 0.00 O ATOM 267 CB LYS A 17 -16.815 13.276 -6.282 1.00 0.00 C ATOM 268 CG LYS A 17 -16.140 14.526 -6.861 1.00 0.00 C ATOM 269 CD LYS A 17 -15.077 15.118 -5.920 1.00 0.00 C ATOM 270 CE LYS A 17 -14.819 16.603 -6.158 1.00 0.00 C ATOM 271 NZ LYS A 17 -14.206 16.828 -7.487 1.00 0.00 N ATOM 0 H LYS A 17 -15.952 11.782 -8.140 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.937 12.330 -5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.622 12.972 -6.949 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.272 13.535 -5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -15.675 14.274 -7.814 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.899 15.281 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.395 14.973 -4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.144 14.569 -6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.756 17.155 -6.088 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.162 16.991 -5.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.040 17.845 -7.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.301 16.319 -7.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.846 16.478 -8.228 1.00 0.00 H new ATOM 285 N LYS A 18 -15.759 9.939 -4.866 1.00 0.00 N ATOM 286 CA LYS A 18 -16.035 8.945 -3.851 1.00 0.00 C ATOM 287 C LYS A 18 -14.664 8.381 -3.530 1.00 0.00 C ATOM 288 O LYS A 18 -13.856 8.251 -4.441 1.00 0.00 O ATOM 289 CB LYS A 18 -17.029 7.873 -4.365 1.00 0.00 C ATOM 290 CG LYS A 18 -17.337 6.763 -3.359 1.00 0.00 C ATOM 291 CD LYS A 18 -18.614 5.981 -3.718 1.00 0.00 C ATOM 292 CE LYS A 18 -19.299 5.284 -2.527 1.00 0.00 C ATOM 293 NZ LYS A 18 -19.837 6.285 -1.574 1.00 0.00 N ATOM 0 H LYS A 18 -14.954 9.694 -5.442 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.524 9.351 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.962 8.364 -4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.623 7.423 -5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.494 6.074 -3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -17.448 7.198 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -19.326 6.666 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.365 5.229 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -20.106 4.647 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.585 4.637 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.516 5.825 -0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.057 6.689 -1.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -20.316 7.043 -2.101 1.00 0.00 H new ATOM 307 N GLN A 19 -14.306 8.052 -2.263 1.00 0.00 N ATOM 308 CA GLN A 19 -13.020 7.475 -1.887 1.00 0.00 C ATOM 309 C GLN A 19 -13.297 6.188 -1.097 1.00 0.00 C ATOM 310 O GLN A 19 -14.134 6.180 -0.200 1.00 0.00 O ATOM 311 CB GLN A 19 -12.103 8.446 -1.041 1.00 0.00 C ATOM 312 CG GLN A 19 -12.246 9.982 -1.222 1.00 0.00 C ATOM 313 CD GLN A 19 -11.422 10.497 -2.391 1.00 0.00 C ATOM 314 OE1 GLN A 19 -10.405 11.168 -2.252 1.00 0.00 O ATOM 315 NE2 GLN A 19 -11.839 10.157 -3.621 1.00 0.00 N ATOM 0 H GLN A 19 -14.928 8.189 -1.467 1.00 0.00 H new ATOM 0 HA GLN A 19 -12.463 7.277 -2.803 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.275 8.224 0.012 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.066 8.187 -1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.295 10.232 -1.380 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.932 10.486 -0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.685 9.599 -3.737 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.310 10.457 -4.440 1.00 0.00 H new ATOM 324 N PHE A 20 -12.592 5.070 -1.398 1.00 0.00 N ATOM 325 CA PHE A 20 -12.649 3.762 -0.742 1.00 0.00 C ATOM 326 C PHE A 20 -11.363 3.554 0.091 1.00 0.00 C ATOM 327 O PHE A 20 -10.310 4.030 -0.322 1.00 0.00 O ATOM 328 CB PHE A 20 -12.785 2.631 -1.805 1.00 0.00 C ATOM 329 CG PHE A 20 -13.838 2.954 -2.855 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.212 2.832 -2.541 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.495 3.396 -4.158 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.201 3.116 -3.496 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.484 3.671 -5.111 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.836 3.526 -4.784 1.00 0.00 C ATOM 0 H PHE A 20 -11.921 5.071 -2.166 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.518 3.726 -0.086 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.823 2.476 -2.293 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.045 1.696 -1.308 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.505 2.515 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.455 3.523 -4.420 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.245 3.018 -3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.202 3.996 -6.101 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.597 3.730 -5.523 1.00 0.00 H new ATOM 344 N SER A 21 -11.374 2.859 1.273 1.00 0.00 N ATOM 345 CA SER A 21 -10.193 2.703 2.163 1.00 0.00 C ATOM 346 C SER A 21 -9.040 1.806 1.679 1.00 0.00 C ATOM 347 O SER A 21 -9.237 0.731 1.113 1.00 0.00 O ATOM 348 CB SER A 21 -10.578 2.338 3.637 1.00 0.00 C ATOM 349 OG SER A 21 -9.577 2.765 4.575 1.00 0.00 O ATOM 0 H SER A 21 -12.209 2.393 1.629 1.00 0.00 H new ATOM 0 HA SER A 21 -9.781 3.711 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.532 2.802 3.888 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.716 1.260 3.720 1.00 0.00 H new ATOM 0 HG SER A 21 -9.854 2.521 5.483 1.00 0.00 H new ATOM 355 N SER A 22 -7.788 2.295 1.881 1.00 0.00 N ATOM 356 CA SER A 22 -6.560 1.646 1.438 1.00 0.00 C ATOM 357 C SER A 22 -5.391 1.843 2.380 1.00 0.00 C ATOM 358 O SER A 22 -5.331 2.801 3.148 1.00 0.00 O ATOM 359 CB SER A 22 -6.083 2.254 0.100 1.00 0.00 C ATOM 360 OG SER A 22 -5.986 3.671 0.191 1.00 0.00 O ATOM 0 H SER A 22 -7.618 3.174 2.370 1.00 0.00 H new ATOM 0 HA SER A 22 -6.820 0.589 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.113 1.836 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.778 1.984 -0.695 1.00 0.00 H new ATOM 0 HG SER A 22 -5.108 3.960 -0.134 1.00 0.00 H new ATOM 366 N PHE A 23 -4.387 0.965 2.223 1.00 0.00 N ATOM 367 CA PHE A 23 -3.124 0.964 2.952 1.00 0.00 C ATOM 368 C PHE A 23 -2.008 0.800 1.932 1.00 0.00 C ATOM 369 O PHE A 23 -2.137 -0.060 1.066 1.00 0.00 O ATOM 370 CB PHE A 23 -3.030 -0.184 4.032 1.00 0.00 C ATOM 371 CG PHE A 23 -4.130 -0.029 5.051 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.991 0.832 6.156 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.344 -0.724 4.890 1.00 0.00 C ATOM 374 CE1 PHE A 23 -5.050 1.002 7.065 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.407 -0.550 5.788 1.00 0.00 C ATOM 376 CZ PHE A 23 -6.263 0.327 6.869 1.00 0.00 C ATOM 0 H PHE A 23 -4.445 0.202 1.549 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.042 1.903 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.108 -1.157 3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.059 -0.150 4.526 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.064 1.366 6.307 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.459 -1.404 4.059 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.929 1.655 7.917 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.332 -1.090 5.646 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.085 0.484 7.551 1.00 0.00 H new ATOM 386 N TYR A 24 -0.897 1.591 2.005 1.00 0.00 N ATOM 387 CA TYR A 24 0.289 1.475 1.139 1.00 0.00 C ATOM 388 C TYR A 24 1.455 1.065 2.040 1.00 0.00 C ATOM 389 O TYR A 24 1.502 1.555 3.166 1.00 0.00 O ATOM 390 CB TYR A 24 0.569 2.777 0.274 1.00 0.00 C ATOM 391 CG TYR A 24 1.113 4.014 0.989 1.00 0.00 C ATOM 392 CD1 TYR A 24 2.507 4.117 1.188 1.00 0.00 C ATOM 393 CD2 TYR A 24 0.297 5.089 1.428 1.00 0.00 C ATOM 394 CE1 TYR A 24 3.060 5.201 1.893 1.00 0.00 C ATOM 395 CE2 TYR A 24 0.859 6.195 2.093 1.00 0.00 C ATOM 396 CZ TYR A 24 2.242 6.237 2.340 1.00 0.00 C ATOM 397 OH TYR A 24 2.844 7.295 3.053 1.00 0.00 O ATOM 0 H TYR A 24 -0.812 2.342 2.689 1.00 0.00 H new ATOM 0 HA TYR A 24 0.128 0.714 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.275 2.509 -0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.363 3.058 -0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.159 3.352 0.793 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.768 5.058 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.122 5.231 2.089 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.228 7.011 2.413 1.00 0.00 H new ATOM 0 HH TYR A 24 2.160 7.950 3.305 1.00 0.00 H new ATOM 407 N PHE A 25 2.445 0.212 1.616 1.00 0.00 N ATOM 408 CA PHE A 25 3.561 -0.192 2.486 1.00 0.00 C ATOM 409 C PHE A 25 4.645 0.839 2.266 1.00 0.00 C ATOM 410 O PHE A 25 5.085 1.031 1.133 1.00 0.00 O ATOM 411 CB PHE A 25 4.045 -1.666 2.244 1.00 0.00 C ATOM 412 CG PHE A 25 4.841 -2.248 3.405 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.203 -1.920 3.636 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.256 -3.238 4.234 1.00 0.00 C ATOM 415 CE1 PHE A 25 6.882 -2.538 4.710 1.00 0.00 C ATOM 416 CE2 PHE A 25 4.900 -3.795 5.330 1.00 0.00 C ATOM 417 CZ PHE A 25 6.219 -3.419 5.572 1.00 0.00 C ATOM 0 H PHE A 25 2.477 -0.196 0.682 1.00 0.00 H new ATOM 0 HA PHE A 25 3.248 -0.213 3.530 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.177 -2.298 2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.659 -1.694 1.344 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.712 -1.210 3.001 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.257 -3.576 4.001 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.929 -2.327 4.868 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.394 -4.498 5.975 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.736 -3.812 6.435 1.00 0.00 H new ATOM 427 N LYS A 26 5.029 1.565 3.360 1.00 0.00 N ATOM 428 CA LYS A 26 5.984 2.628 3.352 1.00 0.00 C ATOM 429 C LYS A 26 7.375 2.064 3.581 1.00 0.00 C ATOM 430 O LYS A 26 7.688 1.475 4.618 1.00 0.00 O ATOM 431 CB LYS A 26 5.558 3.617 4.413 1.00 0.00 C ATOM 432 CG LYS A 26 6.421 4.838 4.681 1.00 0.00 C ATOM 433 CD LYS A 26 6.527 6.003 3.716 1.00 0.00 C ATOM 434 CE LYS A 26 7.250 5.720 2.413 1.00 0.00 C ATOM 435 NZ LYS A 26 8.659 5.344 2.598 1.00 0.00 N ATOM 0 H LYS A 26 4.645 1.389 4.288 1.00 0.00 H new ATOM 0 HA LYS A 26 6.022 3.144 2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.562 3.972 4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.464 3.070 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.083 5.253 5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.436 4.471 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.520 6.349 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.037 6.823 4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.734 4.918 1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.198 6.604 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.264 6.173 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.802 5.002 3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.909 4.591 1.926 1.00 0.00 H new ATOM 449 N TRP A 27 8.231 2.229 2.559 1.00 0.00 N ATOM 450 CA TRP A 27 9.571 1.686 2.410 1.00 0.00 C ATOM 451 C TRP A 27 10.650 2.145 3.384 1.00 0.00 C ATOM 452 O TRP A 27 11.458 1.338 3.838 1.00 0.00 O ATOM 453 CB TRP A 27 9.931 1.808 0.904 1.00 0.00 C ATOM 454 CG TRP A 27 11.292 2.267 0.441 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.784 3.492 0.114 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.371 1.343 0.352 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.122 3.384 -0.196 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.507 2.064 -0.049 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.409 -0.017 0.580 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.731 1.420 -0.227 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.619 -0.675 0.385 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.776 0.026 -0.009 1.00 0.00 C ATOM 0 H TRP A 27 7.971 2.796 1.752 1.00 0.00 H new ATOM 0 HA TRP A 27 9.546 0.643 2.726 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.763 0.827 0.460 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.203 2.487 0.461 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.213 4.409 0.100 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.729 4.151 -0.486 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.528 -0.554 0.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.614 1.968 -0.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.673 -1.743 0.538 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.705 -0.508 -0.145 1.00 0.00 H new ATOM 473 N THR A 28 10.690 3.449 3.763 1.00 0.00 N ATOM 474 CA THR A 28 11.643 3.967 4.751 1.00 0.00 C ATOM 475 C THR A 28 11.076 3.888 6.174 1.00 0.00 C ATOM 476 O THR A 28 11.767 4.203 7.137 1.00 0.00 O ATOM 477 CB THR A 28 12.204 5.366 4.445 1.00 0.00 C ATOM 478 OG1 THR A 28 11.194 6.302 4.077 1.00 0.00 O ATOM 479 CG2 THR A 28 13.175 5.251 3.256 1.00 0.00 C ATOM 0 H THR A 28 10.061 4.159 3.388 1.00 0.00 H new ATOM 0 HA THR A 28 12.504 3.303 4.678 1.00 0.00 H new ATOM 0 HB THR A 28 12.688 5.724 5.354 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.605 7.173 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.584 6.234 3.024 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.988 4.572 3.514 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.642 4.865 2.387 1.00 0.00 H new ATOM 487 N ALA A 29 9.801 3.429 6.330 1.00 0.00 N ATOM 488 CA ALA A 29 9.135 3.211 7.613 1.00 0.00 C ATOM 489 C ALA A 29 9.189 1.760 8.111 1.00 0.00 C ATOM 490 O ALA A 29 9.472 1.523 9.285 1.00 0.00 O ATOM 491 CB ALA A 29 7.657 3.665 7.532 1.00 0.00 C ATOM 0 H ALA A 29 9.206 3.199 5.534 1.00 0.00 H new ATOM 0 HA ALA A 29 9.688 3.811 8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.172 3.498 8.494 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.615 4.726 7.284 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.142 3.092 6.761 1.00 0.00 H new ATOM 497 N LYS A 30 8.882 0.765 7.224 1.00 0.00 N ATOM 498 CA LYS A 30 8.837 -0.678 7.501 1.00 0.00 C ATOM 499 C LYS A 30 7.460 -1.163 7.981 1.00 0.00 C ATOM 500 O LYS A 30 7.303 -2.240 8.558 1.00 0.00 O ATOM 501 CB LYS A 30 10.000 -1.258 8.366 1.00 0.00 C ATOM 502 CG LYS A 30 10.503 -2.627 7.881 1.00 0.00 C ATOM 503 CD LYS A 30 11.404 -2.520 6.642 1.00 0.00 C ATOM 504 CE LYS A 30 12.077 -3.838 6.259 1.00 0.00 C ATOM 505 NZ LYS A 30 13.027 -3.620 5.139 1.00 0.00 N ATOM 0 H LYS A 30 8.650 0.974 6.253 1.00 0.00 H new ATOM 0 HA LYS A 30 9.012 -1.107 6.514 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.831 -0.553 8.362 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.663 -1.349 9.399 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.054 -3.113 8.686 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.648 -3.263 7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.809 -2.167 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.173 -1.769 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.605 -4.249 7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.323 -4.570 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.904 -4.370 4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.842 -2.695 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.002 -3.643 5.501 1.00 0.00 H new ATOM 519 N LYS A 31 6.404 -0.363 7.711 1.00 0.00 N ATOM 520 CA LYS A 31 5.010 -0.644 8.006 1.00 0.00 C ATOM 521 C LYS A 31 4.153 0.006 6.925 1.00 0.00 C ATOM 522 O LYS A 31 4.648 0.815 6.137 1.00 0.00 O ATOM 523 CB LYS A 31 4.609 -0.179 9.435 1.00 0.00 C ATOM 524 CG LYS A 31 5.028 1.256 9.781 1.00 0.00 C ATOM 525 CD LYS A 31 4.510 1.768 11.142 1.00 0.00 C ATOM 526 CE LYS A 31 5.043 1.047 12.397 1.00 0.00 C ATOM 527 NZ LYS A 31 6.504 1.240 12.559 1.00 0.00 N ATOM 0 H LYS A 31 6.525 0.542 7.256 1.00 0.00 H new ATOM 0 HA LYS A 31 4.846 -1.722 7.998 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.527 -0.263 9.540 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.054 -0.859 10.162 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.116 1.313 9.777 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.671 1.924 8.997 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.758 2.826 11.225 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.422 1.695 11.143 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.526 1.422 13.280 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.822 -0.018 12.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.827 0.742 13.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.999 0.859 11.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.712 2.255 12.651 1.00 0.00 H new ATOM 541 N CYS A 32 2.822 -0.300 6.861 1.00 0.00 N ATOM 542 CA CYS A 32 1.868 0.303 5.942 1.00 0.00 C ATOM 543 C CYS A 32 1.212 1.523 6.541 1.00 0.00 C ATOM 544 O CYS A 32 0.877 1.554 7.722 1.00 0.00 O ATOM 545 CB CYS A 32 0.698 -0.610 5.467 1.00 0.00 C ATOM 546 SG CYS A 32 1.291 -2.029 4.577 1.00 0.00 S ATOM 0 H CYS A 32 2.395 -0.995 7.474 1.00 0.00 H new ATOM 0 HA CYS A 32 2.498 0.531 5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.119 -0.938 6.330 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.024 -0.037 4.830 1.00 0.00 H new ATOM 551 N LEU A 33 1.003 2.551 5.696 1.00 0.00 N ATOM 552 CA LEU A 33 0.367 3.804 6.064 1.00 0.00 C ATOM 553 C LEU A 33 -0.992 3.861 5.364 1.00 0.00 C ATOM 554 O LEU A 33 -1.092 3.356 4.243 1.00 0.00 O ATOM 555 CB LEU A 33 1.201 5.054 5.652 1.00 0.00 C ATOM 556 CG LEU A 33 2.648 5.282 6.142 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.793 6.766 6.458 1.00 0.00 C ATOM 558 CD2 LEU A 33 3.166 4.510 7.351 1.00 0.00 C ATOM 0 H LEU A 33 1.284 2.519 4.716 1.00 0.00 H new ATOM 0 HA LEU A 33 0.273 3.830 7.150 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.235 5.061 4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.626 5.928 5.959 1.00 0.00 H new ATOM 0 HG LEU A 33 3.252 4.897 5.320 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.806 6.966 6.808 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.598 7.350 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.079 7.044 7.233 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.199 4.797 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.551 4.741 8.221 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.119 3.440 7.147 1.00 0.00 H new ATOM 570 N PRO A 34 -2.052 4.452 5.943 1.00 0.00 N ATOM 571 CA PRO A 34 -3.372 4.534 5.330 1.00 0.00 C ATOM 572 C PRO A 34 -3.524 5.737 4.423 1.00 0.00 C ATOM 573 O PRO A 34 -2.979 6.819 4.650 1.00 0.00 O ATOM 574 CB PRO A 34 -4.291 4.662 6.569 1.00 0.00 C ATOM 575 CG PRO A 34 -3.471 5.464 7.598 1.00 0.00 C ATOM 576 CD PRO A 34 -2.018 5.094 7.263 1.00 0.00 C ATOM 0 HA PRO A 34 -3.591 3.683 4.685 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.220 5.175 6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.564 3.682 6.960 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.645 6.536 7.503 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.730 5.189 8.620 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.384 5.981 7.248 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.605 4.420 8.013 1.00 0.00 H new ATOM 584 N PHE A 35 -4.374 5.513 3.411 1.00 0.00 N ATOM 585 CA PHE A 35 -4.854 6.510 2.484 1.00 0.00 C ATOM 586 C PHE A 35 -6.277 6.079 2.166 1.00 0.00 C ATOM 587 O PHE A 35 -6.865 5.259 2.870 1.00 0.00 O ATOM 588 CB PHE A 35 -3.888 6.776 1.259 1.00 0.00 C ATOM 589 CG PHE A 35 -3.741 5.724 0.179 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.156 4.469 0.449 1.00 0.00 C ATOM 591 CD2 PHE A 35 -4.161 5.993 -1.148 1.00 0.00 C ATOM 592 CE1 PHE A 35 -2.979 3.514 -0.562 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.055 5.001 -2.135 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.450 3.771 -1.853 1.00 0.00 C ATOM 0 H PHE A 35 -4.754 4.586 3.220 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.863 7.514 2.909 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.220 7.695 0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.894 6.969 1.663 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.838 4.239 1.455 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.563 6.963 -1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.480 2.581 -0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.445 5.189 -3.124 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.348 3.025 -2.627 1.00 0.00 H new ATOM 604 N LEU A 36 -6.851 6.580 1.062 1.00 0.00 N ATOM 605 CA LEU A 36 -8.123 6.220 0.510 1.00 0.00 C ATOM 606 C LEU A 36 -7.819 6.268 -0.977 1.00 0.00 C ATOM 607 O LEU A 36 -6.992 7.079 -1.376 1.00 0.00 O ATOM 608 CB LEU A 36 -9.231 7.272 0.829 1.00 0.00 C ATOM 609 CG LEU A 36 -9.572 7.556 2.305 1.00 0.00 C ATOM 610 CD1 LEU A 36 -10.556 8.734 2.404 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.154 6.332 3.012 1.00 0.00 C ATOM 0 H LEU A 36 -6.387 7.299 0.507 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.498 5.272 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.935 8.215 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.147 6.950 0.333 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.639 7.812 2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.790 8.926 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -10.104 9.623 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.472 8.489 1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.378 6.583 4.049 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.069 6.022 2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.430 5.517 2.984 1.00 0.00 H new ATOM 623 N PHE A 37 -8.463 5.435 -1.806 1.00 0.00 N ATOM 624 CA PHE A 37 -8.357 5.371 -3.259 1.00 0.00 C ATOM 625 C PHE A 37 -9.691 5.894 -3.816 1.00 0.00 C ATOM 626 O PHE A 37 -10.742 5.541 -3.287 1.00 0.00 O ATOM 627 CB PHE A 37 -7.963 3.894 -3.615 1.00 0.00 C ATOM 628 CG PHE A 37 -8.328 3.341 -4.983 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.502 3.424 -6.135 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.539 2.623 -5.083 1.00 0.00 C ATOM 631 CE1 PHE A 37 -7.832 2.695 -7.285 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.885 1.947 -6.257 1.00 0.00 C ATOM 633 CZ PHE A 37 -9.003 1.938 -7.341 1.00 0.00 C ATOM 0 H PHE A 37 -9.118 4.740 -1.446 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.587 5.993 -3.714 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.882 3.806 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.415 3.244 -2.866 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.621 4.048 -6.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -10.210 2.595 -4.238 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.172 2.719 -8.139 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -10.832 1.433 -6.326 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.227 1.348 -8.218 1.00 0.00 H new ATOM 643 N SER A 38 -9.679 6.735 -4.901 1.00 0.00 N ATOM 644 CA SER A 38 -10.887 7.282 -5.548 1.00 0.00 C ATOM 645 C SER A 38 -11.555 6.259 -6.465 1.00 0.00 C ATOM 646 O SER A 38 -12.773 6.106 -6.520 1.00 0.00 O ATOM 647 CB SER A 38 -10.604 8.540 -6.439 1.00 0.00 C ATOM 648 OG SER A 38 -10.037 9.625 -5.701 1.00 0.00 O ATOM 0 H SER A 38 -8.814 7.046 -5.343 1.00 0.00 H new ATOM 0 HA SER A 38 -11.531 7.554 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.927 8.263 -7.247 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.534 8.868 -6.902 1.00 0.00 H new ATOM 0 HG SER A 38 -9.312 10.030 -6.221 1.00 0.00 H new ATOM 654 N GLY A 39 -10.708 5.550 -7.239 1.00 0.00 N ATOM 655 CA GLY A 39 -11.086 4.591 -8.255 1.00 0.00 C ATOM 656 C GLY A 39 -10.451 4.960 -9.562 1.00 0.00 C ATOM 657 O GLY A 39 -9.779 4.141 -10.186 1.00 0.00 O ATOM 0 H GLY A 39 -9.696 5.648 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.773 3.590 -7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.171 4.568 -8.361 1.00 0.00 H new ATOM 661 N CYS A 40 -10.599 6.223 -10.035 1.00 0.00 N ATOM 662 CA CYS A 40 -10.121 6.678 -11.331 1.00 0.00 C ATOM 663 C CYS A 40 -8.620 7.032 -11.434 1.00 0.00 C ATOM 664 O CYS A 40 -8.262 8.184 -11.675 1.00 0.00 O ATOM 665 CB CYS A 40 -11.057 7.848 -11.767 1.00 0.00 C ATOM 666 SG CYS A 40 -12.822 7.441 -11.443 1.00 0.00 S ATOM 0 H CYS A 40 -11.066 6.956 -9.502 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.175 5.836 -12.021 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.785 8.755 -11.228 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.917 8.054 -12.828 1.00 0.00 H new ATOM 671 N GLY A 41 -7.721 6.011 -11.275 1.00 0.00 N ATOM 672 CA GLY A 41 -6.263 6.115 -11.474 1.00 0.00 C ATOM 673 C GLY A 41 -5.336 5.619 -10.375 1.00 0.00 C ATOM 674 O GLY A 41 -4.501 6.395 -9.910 1.00 0.00 O ATOM 0 H GLY A 41 -8.012 5.074 -10.997 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.015 5.571 -12.385 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.029 7.164 -11.655 1.00 0.00 H new ATOM 678 N GLY A 42 -5.412 4.319 -9.950 1.00 0.00 N ATOM 679 CA GLY A 42 -4.478 3.725 -8.975 1.00 0.00 C ATOM 680 C GLY A 42 -3.421 2.819 -9.588 1.00 0.00 C ATOM 681 O GLY A 42 -3.114 2.902 -10.775 1.00 0.00 O ATOM 0 H GLY A 42 -6.124 3.668 -10.280 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.980 4.528 -8.432 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.050 3.153 -8.244 1.00 0.00 H new ATOM 685 N ASN A 43 -2.814 1.930 -8.764 1.00 0.00 N ATOM 686 CA ASN A 43 -1.783 1.004 -9.208 1.00 0.00 C ATOM 687 C ASN A 43 -1.998 -0.389 -8.623 1.00 0.00 C ATOM 688 O ASN A 43 -2.913 -1.090 -9.044 1.00 0.00 O ATOM 689 CB ASN A 43 -0.346 1.617 -9.112 1.00 0.00 C ATOM 690 CG ASN A 43 0.267 1.874 -7.735 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.214 1.543 -6.650 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.456 2.497 -7.792 1.00 0.00 N ATOM 0 H ASN A 43 -3.038 1.847 -7.772 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.881 0.839 -10.281 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.330 0.954 -9.653 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.358 2.566 -9.648 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.967 2.699 -6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.847 2.768 -8.694 1.00 0.00 H new ATOM 699 N ALA A 44 -1.182 -0.828 -7.635 1.00 0.00 N ATOM 700 CA ALA A 44 -1.256 -2.144 -7.034 1.00 0.00 C ATOM 701 C ALA A 44 -0.414 -2.237 -5.757 1.00 0.00 C ATOM 702 O ALA A 44 0.055 -3.305 -5.372 1.00 0.00 O ATOM 703 CB ALA A 44 -0.891 -3.251 -8.062 1.00 0.00 C ATOM 0 H ALA A 44 -0.443 -0.249 -7.238 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.290 -2.312 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.955 -4.228 -7.583 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.586 -3.212 -8.901 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.124 -3.091 -8.424 1.00 0.00 H new ATOM 709 N ASN A 45 -0.232 -1.101 -5.013 1.00 0.00 N ATOM 710 CA ASN A 45 0.438 -1.082 -3.696 1.00 0.00 C ATOM 711 C ASN A 45 -0.704 -0.891 -2.652 1.00 0.00 C ATOM 712 O ASN A 45 -0.532 -0.181 -1.670 1.00 0.00 O ATOM 713 CB ASN A 45 1.421 0.156 -3.525 1.00 0.00 C ATOM 714 CG ASN A 45 2.327 0.109 -2.257 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.424 -0.772 -1.413 1.00 0.00 O ATOM 716 ND2 ASN A 45 3.092 1.191 -2.040 1.00 0.00 N ATOM 0 H ASN A 45 -0.549 -0.181 -5.320 1.00 0.00 H new ATOM 0 HA ASN A 45 1.022 -1.995 -3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.059 0.218 -4.407 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.828 1.070 -3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.695 1.233 -1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.070 1.971 -2.697 1.00 0.00 H new ATOM 723 N ARG A 46 -1.924 -1.445 -2.872 1.00 0.00 N ATOM 724 CA ARG A 46 -3.102 -1.206 -2.050 1.00 0.00 C ATOM 725 C ARG A 46 -3.646 -2.496 -1.484 1.00 0.00 C ATOM 726 O ARG A 46 -4.197 -3.383 -2.140 1.00 0.00 O ATOM 727 CB ARG A 46 -4.187 -0.357 -2.763 1.00 0.00 C ATOM 728 CG ARG A 46 -4.576 -0.892 -4.146 1.00 0.00 C ATOM 729 CD ARG A 46 -5.556 -0.051 -4.991 1.00 0.00 C ATOM 730 NE ARG A 46 -5.167 1.403 -5.053 1.00 0.00 N ATOM 731 CZ ARG A 46 -4.008 1.909 -5.485 1.00 0.00 C ATOM 732 NH1 ARG A 46 -2.972 1.196 -5.911 1.00 0.00 N ATOM 733 NH2 ARG A 46 -3.871 3.219 -5.419 1.00 0.00 N ATOM 0 H ARG A 46 -2.103 -2.083 -3.648 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.777 -0.595 -1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.077 -0.318 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.825 0.666 -2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.661 -1.023 -4.724 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.013 -1.882 -4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.598 -0.456 -6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.558 -0.138 -4.572 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.864 2.074 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.025 0.177 -5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.123 1.667 -6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.630 3.793 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.006 3.658 -5.735 1.00 0.00 H new ATOM 747 N PHE A 47 -3.466 -2.577 -0.158 1.00 0.00 N ATOM 748 CA PHE A 47 -3.840 -3.629 0.759 1.00 0.00 C ATOM 749 C PHE A 47 -5.222 -3.265 1.302 1.00 0.00 C ATOM 750 O PHE A 47 -5.404 -2.135 1.752 1.00 0.00 O ATOM 751 CB PHE A 47 -2.778 -3.646 1.912 1.00 0.00 C ATOM 752 CG PHE A 47 -1.390 -3.841 1.333 1.00 0.00 C ATOM 753 CD1 PHE A 47 -0.937 -5.110 0.937 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.478 -2.771 1.241 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.408 -5.313 0.593 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.830 -2.948 0.780 1.00 0.00 C ATOM 757 CZ PHE A 47 1.288 -4.232 0.490 1.00 0.00 C ATOM 0 H PHE A 47 -3.003 -1.816 0.338 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.873 -4.612 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.820 -2.711 2.471 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.004 -4.448 2.615 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.630 -5.937 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.799 -1.783 1.536 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.767 -6.314 0.406 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.481 -2.096 0.650 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.313 -4.390 0.189 1.00 0.00 H new ATOM 767 N GLN A 48 -6.247 -4.172 1.236 1.00 0.00 N ATOM 768 CA GLN A 48 -7.648 -3.897 1.608 1.00 0.00 C ATOM 769 C GLN A 48 -7.973 -3.834 3.111 1.00 0.00 C ATOM 770 O GLN A 48 -9.003 -3.309 3.527 1.00 0.00 O ATOM 771 CB GLN A 48 -8.629 -4.832 0.812 1.00 0.00 C ATOM 772 CG GLN A 48 -9.103 -6.188 1.419 1.00 0.00 C ATOM 773 CD GLN A 48 -7.982 -7.088 1.912 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.831 -7.294 3.112 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.131 -7.666 1.043 1.00 0.00 N ATOM 0 H GLN A 48 -6.105 -5.130 0.915 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.808 -2.863 1.303 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.523 -4.248 0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.154 -5.056 -0.143 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.778 -5.983 2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.679 -6.726 0.666 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.239 -7.508 0.041 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.378 -8.262 1.387 1.00 0.00 H new ATOM 784 N THR A 49 -7.053 -4.386 3.942 1.00 0.00 N ATOM 785 CA THR A 49 -7.036 -4.412 5.402 1.00 0.00 C ATOM 786 C THR A 49 -5.558 -4.244 5.721 1.00 0.00 C ATOM 787 O THR A 49 -4.725 -4.353 4.823 1.00 0.00 O ATOM 788 CB THR A 49 -7.546 -5.723 6.051 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.920 -6.898 5.529 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.063 -5.867 5.850 1.00 0.00 C ATOM 0 H THR A 49 -6.237 -4.863 3.559 1.00 0.00 H new ATOM 0 HA THR A 49 -7.707 -3.649 5.797 1.00 0.00 H new ATOM 0 HB THR A 49 -7.292 -5.643 7.108 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.272 -7.086 4.634 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.405 -6.793 6.312 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.573 -5.021 6.312 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.288 -5.889 4.784 1.00 0.00 H new ATOM 798 N ILE A 50 -5.144 -4.045 7.004 1.00 0.00 N ATOM 799 CA ILE A 50 -3.728 -3.954 7.391 1.00 0.00 C ATOM 800 C ILE A 50 -3.076 -5.326 7.656 1.00 0.00 C ATOM 801 O ILE A 50 -1.926 -5.438 8.078 1.00 0.00 O ATOM 802 CB ILE A 50 -3.539 -2.941 8.525 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.124 -2.281 8.525 1.00 0.00 C ATOM 804 CG2 ILE A 50 -3.977 -3.529 9.899 1.00 0.00 C ATOM 805 CD1 ILE A 50 -1.972 -1.202 9.606 1.00 0.00 C ATOM 0 H ILE A 50 -5.789 -3.945 7.788 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.177 -3.570 6.533 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.217 -2.109 8.333 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.368 -3.052 8.678 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.934 -1.839 7.547 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.828 -2.782 10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.031 -3.805 9.857 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.379 -4.412 10.124 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.969 -0.778 9.559 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.707 -0.414 9.440 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.132 -1.646 10.588 1.00 0.00 H new ATOM 817 N GLY A 51 -3.797 -6.444 7.363 1.00 0.00 N ATOM 818 CA GLY A 51 -3.295 -7.807 7.522 1.00 0.00 C ATOM 819 C GLY A 51 -2.772 -8.407 6.244 1.00 0.00 C ATOM 820 O GLY A 51 -2.050 -9.399 6.264 1.00 0.00 O ATOM 0 H GLY A 51 -4.752 -6.406 7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.499 -7.808 8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.095 -8.438 7.909 1.00 0.00 H new ATOM 824 N GLU A 52 -3.083 -7.766 5.087 1.00 0.00 N ATOM 825 CA GLU A 52 -2.609 -8.110 3.746 1.00 0.00 C ATOM 826 C GLU A 52 -1.247 -7.442 3.478 1.00 0.00 C ATOM 827 O GLU A 52 -0.395 -7.947 2.749 1.00 0.00 O ATOM 828 CB GLU A 52 -3.714 -7.666 2.726 1.00 0.00 C ATOM 829 CG GLU A 52 -3.636 -8.124 1.233 1.00 0.00 C ATOM 830 CD GLU A 52 -4.005 -9.596 1.005 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.302 -10.475 1.572 1.00 0.00 O ATOM 832 OE2 GLU A 52 -5.000 -9.857 0.277 1.00 0.00 O ATOM 0 H GLU A 52 -3.703 -6.956 5.078 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.446 -9.183 3.642 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.672 -8.007 3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.737 -6.576 2.729 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.301 -7.498 0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.624 -7.954 0.865 1.00 0.00 H new ATOM 839 N CYS A 53 -1.038 -6.252 4.129 1.00 0.00 N ATOM 840 CA CYS A 53 0.090 -5.305 4.166 1.00 0.00 C ATOM 841 C CYS A 53 1.493 -5.918 4.155 1.00 0.00 C ATOM 842 O CYS A 53 2.352 -5.669 3.314 1.00 0.00 O ATOM 843 CB CYS A 53 -0.143 -4.409 5.441 1.00 0.00 C ATOM 844 SG CYS A 53 1.228 -3.380 6.050 1.00 0.00 S ATOM 0 H CYS A 53 -1.784 -5.898 4.727 1.00 0.00 H new ATOM 0 HA CYS A 53 0.087 -4.737 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.984 -3.748 5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.450 -5.066 6.255 1.00 0.00 H new ATOM 849 N ARG A 54 1.685 -6.741 5.178 1.00 0.00 N ATOM 850 CA ARG A 54 2.855 -7.505 5.562 1.00 0.00 C ATOM 851 C ARG A 54 3.203 -8.730 4.692 1.00 0.00 C ATOM 852 O ARG A 54 4.302 -9.271 4.784 1.00 0.00 O ATOM 853 CB ARG A 54 2.659 -7.834 7.061 1.00 0.00 C ATOM 854 CG ARG A 54 1.636 -8.943 7.414 1.00 0.00 C ATOM 855 CD ARG A 54 0.669 -8.546 8.547 1.00 0.00 C ATOM 856 NE ARG A 54 -0.541 -9.489 8.528 1.00 0.00 N ATOM 857 CZ ARG A 54 -1.029 -10.200 9.550 1.00 0.00 C ATOM 858 NH1 ARG A 54 -0.612 -10.145 10.806 1.00 0.00 N ATOM 859 NH2 ARG A 54 -2.039 -11.008 9.255 1.00 0.00 N ATOM 0 H ARG A 54 0.925 -6.905 5.838 1.00 0.00 H new ATOM 0 HA ARG A 54 3.746 -6.902 5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.626 -8.123 7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.356 -6.920 7.571 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.058 -9.191 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.175 -9.845 7.706 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.175 -8.603 9.511 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.343 -7.514 8.419 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.027 -9.584 7.637 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.149 -9.517 11.064 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.052 -10.731 11.516 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.392 -11.055 8.299 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.463 -11.582 9.984 1.00 0.00 H new ATOM 873 N LYS A 55 2.293 -9.190 3.780 1.00 0.00 N ATOM 874 CA LYS A 55 2.495 -10.390 2.946 1.00 0.00 C ATOM 875 C LYS A 55 3.253 -10.135 1.643 1.00 0.00 C ATOM 876 O LYS A 55 3.687 -11.061 0.965 1.00 0.00 O ATOM 877 CB LYS A 55 1.130 -11.077 2.632 1.00 0.00 C ATOM 878 CG LYS A 55 0.455 -11.713 3.859 1.00 0.00 C ATOM 879 CD LYS A 55 -0.939 -12.252 3.546 1.00 0.00 C ATOM 880 CE LYS A 55 -1.660 -12.764 4.794 1.00 0.00 C ATOM 881 NZ LYS A 55 -3.028 -13.232 4.448 1.00 0.00 N ATOM 0 H LYS A 55 1.399 -8.728 3.612 1.00 0.00 H new ATOM 0 HA LYS A 55 3.125 -11.049 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.454 -10.339 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.287 -11.847 1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.079 -12.525 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.384 -10.972 4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.534 -11.465 3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.858 -13.060 2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.092 -13.580 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.718 -11.971 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.504 -13.576 5.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.572 -12.444 4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.966 -14.003 3.753 1.00 0.00 H new ATOM 895 N LYS A 56 3.437 -8.851 1.263 1.00 0.00 N ATOM 896 CA LYS A 56 4.173 -8.415 0.087 1.00 0.00 C ATOM 897 C LYS A 56 5.541 -7.843 0.489 1.00 0.00 C ATOM 898 O LYS A 56 6.515 -7.942 -0.256 1.00 0.00 O ATOM 899 CB LYS A 56 3.321 -7.364 -0.721 1.00 0.00 C ATOM 900 CG LYS A 56 2.312 -7.986 -1.729 1.00 0.00 C ATOM 901 CD LYS A 56 1.605 -7.014 -2.739 1.00 0.00 C ATOM 902 CE LYS A 56 0.092 -6.821 -2.488 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.422 -5.630 -3.206 1.00 0.00 N ATOM 0 H LYS A 56 3.056 -8.070 1.798 1.00 0.00 H new ATOM 0 HA LYS A 56 4.354 -9.273 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.772 -6.741 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.000 -6.707 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.838 -8.746 -2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.538 -8.499 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.095 -6.042 -2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.747 -7.394 -3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.450 -7.708 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.091 -6.712 -1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.440 -5.525 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.080 -4.782 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.267 -5.747 -4.228 1.00 0.00 H new ATOM 917 N CYS A 57 5.628 -7.173 1.667 1.00 0.00 N ATOM 918 CA CYS A 57 6.795 -6.387 2.060 1.00 0.00 C ATOM 919 C CYS A 57 7.455 -6.737 3.379 1.00 0.00 C ATOM 920 O CYS A 57 8.257 -5.951 3.869 1.00 0.00 O ATOM 921 CB CYS A 57 6.330 -4.921 2.166 1.00 0.00 C ATOM 922 SG CYS A 57 6.307 -4.225 0.529 1.00 0.00 S ATOM 0 H CYS A 57 4.882 -7.172 2.363 1.00 0.00 H new ATOM 0 HA CYS A 57 7.549 -6.593 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.338 -4.868 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.002 -4.355 2.810 1.00 0.00 H new ATOM 927 N LEU A 58 7.200 -7.899 4.010 1.00 0.00 N ATOM 928 CA LEU A 58 7.922 -8.267 5.239 1.00 0.00 C ATOM 929 C LEU A 58 8.351 -9.730 5.262 1.00 0.00 C ATOM 930 O LEU A 58 9.314 -10.068 5.948 1.00 0.00 O ATOM 931 CB LEU A 58 7.148 -7.906 6.547 1.00 0.00 C ATOM 932 CG LEU A 58 7.377 -6.470 7.053 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.343 -6.104 8.129 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.779 -6.269 7.650 1.00 0.00 C ATOM 0 H LEU A 58 6.514 -8.585 3.696 1.00 0.00 H new ATOM 0 HA LEU A 58 8.824 -7.655 5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.082 -8.050 6.374 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.441 -8.604 7.331 1.00 0.00 H new ATOM 0 HG LEU A 58 7.273 -5.824 6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.522 -5.086 8.474 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.340 -6.174 7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.433 -6.793 8.969 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.885 -5.239 7.991 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.916 -6.946 8.493 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.532 -6.479 6.890 1.00 0.00 H new ATOM 946 N GLY A 59 7.628 -10.632 4.540 1.00 0.00 N ATOM 947 CA GLY A 59 7.751 -12.088 4.541 1.00 0.00 C ATOM 948 C GLY A 59 6.958 -12.740 5.638 1.00 0.00 C ATOM 949 O GLY A 59 7.495 -13.488 6.449 1.00 0.00 O ATOM 0 H GLY A 59 6.896 -10.321 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.418 -12.477 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.801 -12.359 4.648 1.00 0.00 H new ATOM 953 N LYS A 60 5.648 -12.442 5.678 1.00 0.00 N ATOM 954 CA LYS A 60 4.728 -12.937 6.675 1.00 0.00 C ATOM 955 C LYS A 60 3.343 -13.033 5.988 1.00 0.00 C ATOM 956 O LYS A 60 3.228 -13.905 5.082 1.00 0.00 O ATOM 957 CB LYS A 60 4.716 -12.025 7.951 1.00 0.00 C ATOM 958 CG LYS A 60 4.997 -10.526 7.690 1.00 0.00 C ATOM 959 CD LYS A 60 5.021 -9.645 8.941 1.00 0.00 C ATOM 960 CE LYS A 60 6.004 -10.114 10.001 1.00 0.00 C ATOM 961 NZ LYS A 60 6.281 -9.048 10.993 1.00 0.00 N ATOM 962 OXT LYS A 60 2.403 -12.263 6.327 1.00 0.00 O ATOM 0 H LYS A 60 5.204 -11.832 4.992 1.00 0.00 H new ATOM 0 HA LYS A 60 5.029 -13.919 7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.744 -12.117 8.435 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.459 -12.401 8.654 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.957 -10.435 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.238 -10.143 7.009 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.273 -8.625 8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.021 -9.616 9.373 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.602 -10.990 10.509 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.935 -10.421 9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.874 -9.430 11.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.779 -8.262 10.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.384 -8.702 11.391 1.00 0.00 H new TER 976 LYS A 60