USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 462 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 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0257) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0.0323 USER MOD Single : A 1 TRP N :NH3+ 135:sc= 0.13 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.783 K(o=-0.78,f=-1.9) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 104:sc= 1.77 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.239 USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= 0.0132 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -56:sc= 1.25 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0596 USER MOD Single : A 43 ASN : amide:sc= 1.89 K(o=1.9,f=-7.9!) USER MOD Single : A 45 ASN : amide:sc= -0.165 K(o=-0.16,f=-0.84) USER MOD Single : A 48 GLN : amide:sc= -0.99 X(o=-0.99,f=-0.78) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -112:sc= 0.0836 (180deg=-0.251) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.072 -12.686 3.533 1.00 0.00 N ATOM 2 CA TRP A 1 11.630 -11.723 2.568 1.00 0.00 C ATOM 3 C TRP A 1 12.781 -10.737 2.400 1.00 0.00 C ATOM 4 O TRP A 1 13.550 -10.487 3.323 1.00 0.00 O ATOM 5 CB TRP A 1 10.215 -11.101 2.939 1.00 0.00 C ATOM 6 CG TRP A 1 9.816 -9.800 2.269 1.00 0.00 C ATOM 7 CD1 TRP A 1 8.993 -9.580 1.209 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.296 -8.506 2.680 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.941 -8.259 0.914 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.757 -7.573 1.782 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.126 -8.101 3.727 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.031 -6.223 1.908 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.383 -6.732 3.872 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.839 -5.803 2.971 1.00 0.00 C ATOM 0 H1 TRP A 1 11.313 -12.861 4.222 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.313 -13.575 3.051 1.00 0.00 H new ATOM 0 H3 TRP A 1 12.911 -12.322 4.028 1.00 0.00 H new ATOM 0 HA TRP A 1 11.419 -12.169 1.596 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.452 -11.844 2.708 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.191 -10.943 4.017 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.456 -10.351 0.677 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.386 -7.841 0.168 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.557 -8.822 4.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.631 -5.510 1.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.006 -6.388 4.685 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.047 -4.751 3.100 1.00 0.00 H new ATOM 25 N GLN A 2 12.890 -10.135 1.191 1.00 0.00 N ATOM 26 CA GLN A 2 13.770 -9.057 0.793 1.00 0.00 C ATOM 27 C GLN A 2 12.817 -8.242 -0.068 1.00 0.00 C ATOM 28 O GLN A 2 11.956 -8.896 -0.664 1.00 0.00 O ATOM 29 CB GLN A 2 14.986 -9.536 -0.034 1.00 0.00 C ATOM 30 CG GLN A 2 15.998 -10.338 0.816 1.00 0.00 C ATOM 31 CD GLN A 2 17.283 -10.603 0.059 1.00 0.00 C ATOM 32 OE1 GLN A 2 18.349 -10.146 0.444 1.00 0.00 O ATOM 33 NE2 GLN A 2 17.238 -11.372 -1.045 1.00 0.00 N ATOM 0 H GLN A 2 12.302 -10.434 0.413 1.00 0.00 H new ATOM 0 HA GLN A 2 14.225 -8.530 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.638 -10.156 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.487 -8.673 -0.472 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.221 -9.788 1.730 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.551 -11.286 1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 2 16.348 -11.753 -1.365 1.00 0.00 H new ATOM 0 HE22 GLN A 2 18.094 -11.574 -1.561 1.00 0.00 H new ATOM 42 N PRO A 3 12.861 -6.898 -0.209 1.00 0.00 N ATOM 43 CA PRO A 3 11.808 -6.120 -0.861 1.00 0.00 C ATOM 44 C PRO A 3 11.757 -6.229 -2.411 1.00 0.00 C ATOM 45 O PRO A 3 12.791 -6.014 -3.042 1.00 0.00 O ATOM 46 CB PRO A 3 11.999 -4.653 -0.390 1.00 0.00 C ATOM 47 CG PRO A 3 13.249 -4.648 0.518 1.00 0.00 C ATOM 48 CD PRO A 3 13.850 -6.059 0.447 1.00 0.00 C ATOM 0 HA PRO A 3 10.842 -6.529 -0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.134 -3.986 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.122 -4.302 0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.970 -3.903 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.982 -4.392 1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.786 -6.054 -0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.076 -6.435 1.445 1.00 0.00 H new ATOM 56 N PRO A 4 10.606 -6.623 -3.007 1.00 0.00 N ATOM 57 CA PRO A 4 10.380 -6.792 -4.450 1.00 0.00 C ATOM 58 C PRO A 4 9.794 -5.504 -5.079 1.00 0.00 C ATOM 59 O PRO A 4 10.507 -4.504 -5.118 1.00 0.00 O ATOM 60 CB PRO A 4 9.379 -7.967 -4.458 1.00 0.00 C ATOM 61 CG PRO A 4 8.541 -7.699 -3.229 1.00 0.00 C ATOM 62 CD PRO A 4 9.496 -7.150 -2.221 1.00 0.00 C ATOM 0 HA PRO A 4 11.279 -6.983 -5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.775 -7.978 -5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.885 -8.931 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.742 -6.989 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.068 -8.612 -2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.031 -6.369 -1.620 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.832 -7.925 -1.532 1.00 0.00 H new ATOM 70 N TRP A 5 8.507 -5.503 -5.584 1.00 0.00 N ATOM 71 CA TRP A 5 7.794 -4.365 -6.184 1.00 0.00 C ATOM 72 C TRP A 5 7.066 -3.475 -5.181 1.00 0.00 C ATOM 73 O TRP A 5 7.455 -2.333 -4.937 1.00 0.00 O ATOM 74 CB TRP A 5 6.838 -4.684 -7.409 1.00 0.00 C ATOM 75 CG TRP A 5 5.807 -5.837 -7.445 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.059 -7.093 -7.918 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.358 -5.730 -7.403 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.875 -7.790 -8.122 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.826 -6.948 -7.887 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.490 -4.734 -6.961 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.448 -7.160 -7.971 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.114 -4.917 -7.093 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.591 -6.109 -7.603 1.00 0.00 C ATOM 0 H TRP A 5 7.934 -6.347 -5.571 1.00 0.00 H new ATOM 0 HA TRP A 5 8.636 -3.811 -6.599 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.274 -3.770 -7.596 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.491 -4.837 -8.268 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.045 -7.490 -8.108 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.801 -8.768 -8.401 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.879 -3.828 -6.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.052 -8.106 -8.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.442 -4.125 -6.797 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.523 -6.223 -7.715 1.00 0.00 H new ATOM 94 N TYR A 6 5.961 -4.000 -4.586 1.00 0.00 N ATOM 95 CA TYR A 6 4.938 -3.442 -3.680 1.00 0.00 C ATOM 96 C TYR A 6 5.337 -2.357 -2.710 1.00 0.00 C ATOM 97 O TYR A 6 4.811 -1.249 -2.660 1.00 0.00 O ATOM 98 CB TYR A 6 4.274 -4.622 -2.864 1.00 0.00 C ATOM 99 CG TYR A 6 4.435 -5.989 -3.506 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.571 -6.484 -4.492 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.398 -6.871 -2.992 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.649 -7.815 -4.947 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.469 -8.214 -3.437 1.00 0.00 C ATOM 104 CZ TYR A 6 4.625 -8.659 -4.440 1.00 0.00 C ATOM 105 OH TYR A 6 4.699 -10.001 -4.837 1.00 0.00 O ATOM 0 H TYR A 6 5.742 -4.980 -4.766 1.00 0.00 H new ATOM 0 HA TYR A 6 4.262 -2.932 -4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.709 -4.648 -1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.211 -4.412 -2.743 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.825 -5.827 -4.915 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.096 -6.521 -2.246 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.951 -8.176 -5.688 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.183 -8.892 -2.993 1.00 0.00 H new ATOM 0 HH TYR A 6 5.447 -10.437 -4.378 1.00 0.00 H new ATOM 115 N CYS A 7 6.354 -2.690 -1.911 1.00 0.00 N ATOM 116 CA CYS A 7 6.937 -1.977 -0.791 1.00 0.00 C ATOM 117 C CYS A 7 7.503 -0.615 -1.053 1.00 0.00 C ATOM 118 O CYS A 7 7.460 0.254 -0.194 1.00 0.00 O ATOM 119 CB CYS A 7 8.036 -2.862 -0.139 1.00 0.00 C ATOM 120 SG CYS A 7 7.455 -4.565 -0.224 1.00 0.00 S ATOM 0 H CYS A 7 6.841 -3.574 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 7 6.088 -1.788 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.984 -2.751 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.209 -2.564 0.895 1.00 0.00 H new ATOM 125 N LYS A 8 8.048 -0.469 -2.278 1.00 0.00 N ATOM 126 CA LYS A 8 8.737 0.663 -2.831 1.00 0.00 C ATOM 127 C LYS A 8 7.925 1.172 -4.029 1.00 0.00 C ATOM 128 O LYS A 8 8.436 1.882 -4.891 1.00 0.00 O ATOM 129 CB LYS A 8 10.093 0.003 -3.226 1.00 0.00 C ATOM 130 CG LYS A 8 11.233 0.818 -3.821 1.00 0.00 C ATOM 131 CD LYS A 8 12.381 -0.153 -4.168 1.00 0.00 C ATOM 132 CE LYS A 8 13.674 0.506 -4.685 1.00 0.00 C ATOM 133 NZ LYS A 8 13.476 1.170 -5.997 1.00 0.00 N ATOM 0 H LYS A 8 7.999 -1.231 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 8 8.875 1.533 -2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.483 -0.479 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.864 -0.788 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.898 1.347 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.573 1.573 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.621 -0.736 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.025 -0.854 -4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.023 1.239 -3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.454 -0.250 -4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.371 1.600 -6.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.168 0.467 -6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.750 1.909 -5.906 1.00 0.00 H new ATOM 147 N GLU A 9 6.617 0.793 -4.132 1.00 0.00 N ATOM 148 CA GLU A 9 5.772 1.086 -5.280 1.00 0.00 C ATOM 149 C GLU A 9 4.957 2.377 -5.109 1.00 0.00 C ATOM 150 O GLU A 9 4.283 2.493 -4.080 1.00 0.00 O ATOM 151 CB GLU A 9 4.848 -0.098 -5.586 1.00 0.00 C ATOM 152 CG GLU A 9 4.237 -0.094 -7.003 1.00 0.00 C ATOM 153 CD GLU A 9 5.300 -0.239 -8.097 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.266 -1.027 -7.920 1.00 0.00 O ATOM 155 OE2 GLU A 9 5.144 0.451 -9.137 1.00 0.00 O ATOM 0 H GLU A 9 6.135 0.271 -3.400 1.00 0.00 H new ATOM 0 HA GLU A 9 6.440 1.247 -6.126 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.409 -1.023 -5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.038 -0.106 -4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.518 -0.909 -7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.686 0.834 -7.156 1.00 0.00 H new ATOM 162 N PRO A 10 4.903 3.337 -6.073 1.00 0.00 N ATOM 163 CA PRO A 10 4.371 4.684 -5.868 1.00 0.00 C ATOM 164 C PRO A 10 2.884 4.784 -5.519 1.00 0.00 C ATOM 165 O PRO A 10 2.032 4.387 -6.308 1.00 0.00 O ATOM 166 CB PRO A 10 4.701 5.438 -7.180 1.00 0.00 C ATOM 167 CG PRO A 10 5.950 4.720 -7.681 1.00 0.00 C ATOM 168 CD PRO A 10 5.611 3.267 -7.350 1.00 0.00 C ATOM 0 HA PRO A 10 4.833 5.115 -4.980 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.884 5.375 -7.898 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.888 6.497 -7.001 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.112 4.872 -8.748 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.852 5.059 -7.171 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.989 2.818 -8.124 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.511 2.658 -7.272 1.00 0.00 H new ATOM 176 N VAL A 11 2.560 5.350 -4.327 1.00 0.00 N ATOM 177 CA VAL A 11 1.195 5.556 -3.829 1.00 0.00 C ATOM 178 C VAL A 11 0.395 6.619 -4.600 1.00 0.00 C ATOM 179 O VAL A 11 0.906 7.638 -5.066 1.00 0.00 O ATOM 180 CB VAL A 11 1.155 5.768 -2.313 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.824 7.091 -1.869 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.289 5.608 -1.759 1.00 0.00 C ATOM 0 H VAL A 11 3.270 5.682 -3.675 1.00 0.00 H new ATOM 0 HA VAL A 11 0.674 4.620 -4.032 1.00 0.00 H new ATOM 0 HB VAL A 11 1.760 4.979 -1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.763 7.183 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.870 7.090 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.310 7.932 -2.334 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.284 5.764 -0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.943 6.343 -2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.654 4.605 -1.979 1.00 0.00 H new ATOM 192 N ARG A 12 -0.902 6.313 -4.790 1.00 0.00 N ATOM 193 CA ARG A 12 -1.847 7.074 -5.562 1.00 0.00 C ATOM 194 C ARG A 12 -3.123 7.301 -4.784 1.00 0.00 C ATOM 195 O ARG A 12 -3.174 7.142 -3.572 1.00 0.00 O ATOM 196 CB ARG A 12 -2.155 6.238 -6.842 1.00 0.00 C ATOM 197 CG ARG A 12 -1.074 6.332 -7.921 1.00 0.00 C ATOM 198 CD ARG A 12 -0.765 7.760 -8.394 1.00 0.00 C ATOM 199 NE ARG A 12 -2.072 8.366 -8.863 1.00 0.00 N ATOM 200 CZ ARG A 12 -2.704 9.396 -8.295 1.00 0.00 C ATOM 201 NH1 ARG A 12 -2.284 10.111 -7.265 1.00 0.00 N ATOM 202 NH2 ARG A 12 -3.865 9.739 -8.796 1.00 0.00 N ATOM 0 H ARG A 12 -1.321 5.479 -4.378 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.436 8.053 -5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.282 5.193 -6.559 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.104 6.572 -7.262 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.157 5.884 -7.538 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.384 5.738 -8.780 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.336 8.350 -7.584 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.034 7.748 -9.202 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.508 7.950 -9.686 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.391 9.893 -6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.853 10.881 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.250 9.225 -9.588 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.383 10.520 -8.394 1.00 0.00 H new ATOM 216 N ILE A 13 -4.193 7.628 -5.533 1.00 0.00 N ATOM 217 CA ILE A 13 -5.556 7.744 -5.125 1.00 0.00 C ATOM 218 C ILE A 13 -6.459 7.619 -6.338 1.00 0.00 C ATOM 219 O ILE A 13 -7.581 7.115 -6.250 1.00 0.00 O ATOM 220 CB ILE A 13 -5.818 8.958 -4.267 1.00 0.00 C ATOM 221 CG1 ILE A 13 -7.163 8.806 -3.574 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.666 10.304 -4.963 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.337 9.610 -2.289 1.00 0.00 C ATOM 0 H ILE A 13 -4.087 7.831 -6.527 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.796 6.917 -4.457 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.021 8.985 -3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.947 9.098 -4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.317 7.751 -3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.877 11.106 -4.255 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.647 10.408 -5.336 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.365 10.363 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.330 9.429 -1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.583 9.305 -1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.223 10.672 -2.506 1.00 0.00 H new ATOM 235 N GLY A 14 -6.022 8.150 -7.507 1.00 0.00 N ATOM 236 CA GLY A 14 -6.833 8.241 -8.726 1.00 0.00 C ATOM 237 C GLY A 14 -7.226 9.672 -8.932 1.00 0.00 C ATOM 238 O GLY A 14 -6.815 10.295 -9.904 1.00 0.00 O ATOM 0 H GLY A 14 -5.082 8.530 -7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.269 7.876 -9.584 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.720 7.614 -8.638 1.00 0.00 H new ATOM 285 N LYS A 18 -15.167 9.879 -5.044 1.00 0.00 N ATOM 286 CA LYS A 18 -15.372 9.379 -3.690 1.00 0.00 C ATOM 287 C LYS A 18 -14.125 8.642 -3.267 1.00 0.00 C ATOM 288 O LYS A 18 -13.513 7.946 -4.070 1.00 0.00 O ATOM 289 CB LYS A 18 -16.633 8.479 -3.549 1.00 0.00 C ATOM 290 CG LYS A 18 -16.899 7.981 -2.113 1.00 0.00 C ATOM 291 CD LYS A 18 -18.324 7.461 -1.901 1.00 0.00 C ATOM 292 CE LYS A 18 -18.541 6.789 -0.535 1.00 0.00 C ATOM 293 NZ LYS A 18 -19.884 6.177 -0.482 1.00 0.00 N ATOM 0 HA LYS A 18 -15.556 10.230 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.504 9.036 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.525 7.616 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.192 7.186 -1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -16.710 8.795 -1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -19.023 8.291 -2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.561 6.746 -2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.779 6.028 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.436 7.525 0.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.023 5.725 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -20.606 6.912 -0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.970 5.462 -1.233 1.00 0.00 H new ATOM 307 N GLN A 19 -13.715 8.777 -1.983 1.00 0.00 N ATOM 308 CA GLN A 19 -12.549 8.138 -1.386 1.00 0.00 C ATOM 309 C GLN A 19 -13.025 6.922 -0.591 1.00 0.00 C ATOM 310 O GLN A 19 -13.855 7.047 0.310 1.00 0.00 O ATOM 311 CB GLN A 19 -11.693 9.118 -0.482 1.00 0.00 C ATOM 312 CG GLN A 19 -11.346 10.506 -1.079 1.00 0.00 C ATOM 313 CD GLN A 19 -12.553 11.418 -1.355 1.00 0.00 C ATOM 314 OE1 GLN A 19 -13.609 11.384 -0.731 1.00 0.00 O ATOM 315 NE2 GLN A 19 -12.420 12.270 -2.393 1.00 0.00 N ATOM 0 H GLN A 19 -14.220 9.363 -1.318 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.877 7.830 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.234 9.277 0.451 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.759 8.616 -0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.671 11.020 -0.395 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.802 10.357 -2.012 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.545 12.304 -2.916 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.194 12.880 -2.654 1.00 0.00 H new ATOM 324 N PHE A 20 -12.509 5.706 -0.910 1.00 0.00 N ATOM 325 CA PHE A 20 -12.810 4.444 -0.236 1.00 0.00 C ATOM 326 C PHE A 20 -11.520 4.082 0.499 1.00 0.00 C ATOM 327 O PHE A 20 -10.457 4.206 -0.104 1.00 0.00 O ATOM 328 CB PHE A 20 -13.180 3.302 -1.253 1.00 0.00 C ATOM 329 CG PHE A 20 -14.006 3.796 -2.430 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.318 4.288 -2.257 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.482 3.761 -3.746 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.084 4.700 -3.359 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.238 4.186 -4.848 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.547 4.649 -4.653 1.00 0.00 C ATOM 0 H PHE A 20 -11.847 5.588 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.670 4.549 0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.263 2.845 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.734 2.523 -0.729 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.738 4.348 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.477 3.399 -3.904 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.092 5.058 -3.209 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -13.814 4.157 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.140 4.966 -5.498 1.00 0.00 H new ATOM 344 N SER A 21 -11.527 3.646 1.793 1.00 0.00 N ATOM 345 CA SER A 21 -10.293 3.383 2.574 1.00 0.00 C ATOM 346 C SER A 21 -9.462 2.173 2.137 1.00 0.00 C ATOM 347 O SER A 21 -10.000 1.131 1.776 1.00 0.00 O ATOM 348 CB SER A 21 -10.543 3.297 4.125 1.00 0.00 C ATOM 349 OG SER A 21 -9.362 3.538 4.903 1.00 0.00 O ATOM 0 H SER A 21 -12.385 3.470 2.315 1.00 0.00 H new ATOM 0 HA SER A 21 -9.699 4.268 2.343 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.308 4.022 4.404 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.935 2.310 4.369 1.00 0.00 H new ATOM 0 HG SER A 21 -9.579 3.473 5.856 1.00 0.00 H new ATOM 355 N SER A 22 -8.112 2.320 2.173 1.00 0.00 N ATOM 356 CA SER A 22 -7.109 1.313 1.819 1.00 0.00 C ATOM 357 C SER A 22 -5.944 1.319 2.817 1.00 0.00 C ATOM 358 O SER A 22 -5.957 2.031 3.822 1.00 0.00 O ATOM 359 CB SER A 22 -6.492 1.609 0.404 1.00 0.00 C ATOM 360 OG SER A 22 -6.054 2.954 0.280 1.00 0.00 O ATOM 0 H SER A 22 -7.683 3.197 2.468 1.00 0.00 H new ATOM 0 HA SER A 22 -7.620 0.350 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.652 0.937 0.228 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.235 1.398 -0.366 1.00 0.00 H new ATOM 0 HG SER A 22 -5.077 2.988 0.353 1.00 0.00 H new ATOM 366 N PHE A 23 -4.875 0.551 2.469 1.00 0.00 N ATOM 367 CA PHE A 23 -3.576 0.480 3.140 1.00 0.00 C ATOM 368 C PHE A 23 -2.434 0.397 2.109 1.00 0.00 C ATOM 369 O PHE A 23 -2.608 -0.228 1.059 1.00 0.00 O ATOM 370 CB PHE A 23 -3.420 -0.716 4.143 1.00 0.00 C ATOM 371 CG PHE A 23 -4.325 -0.558 5.339 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.892 0.172 6.461 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.611 -1.130 5.370 1.00 0.00 C ATOM 374 CE1 PHE A 23 -4.713 0.333 7.589 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.440 -0.975 6.495 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.989 -0.249 7.605 1.00 0.00 C ATOM 0 H PHE A 23 -4.915 -0.068 1.660 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.520 1.399 3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.650 -1.652 3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.384 -0.780 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.908 0.618 6.455 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.965 -1.694 4.520 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.364 0.901 8.439 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.426 -1.416 6.503 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.623 -0.138 8.472 1.00 0.00 H new ATOM 386 N TYR A 24 -1.237 0.989 2.428 1.00 0.00 N ATOM 387 CA TYR A 24 0.014 0.898 1.660 1.00 0.00 C ATOM 388 C TYR A 24 1.202 0.701 2.628 1.00 0.00 C ATOM 389 O TYR A 24 1.089 0.960 3.824 1.00 0.00 O ATOM 390 CB TYR A 24 0.243 2.041 0.596 1.00 0.00 C ATOM 391 CG TYR A 24 0.795 3.354 1.128 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.024 4.258 1.827 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.166 3.663 0.973 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.497 5.455 2.347 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.697 4.850 1.520 1.00 0.00 C ATOM 396 CZ TYR A 24 1.860 5.757 2.180 1.00 0.00 C ATOM 397 OH TYR A 24 2.400 6.972 2.659 1.00 0.00 O ATOM 0 H TYR A 24 -1.133 1.562 3.265 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.071 0.016 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.926 1.667 -0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.707 2.244 0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.070 4.029 1.967 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.811 2.986 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.149 6.142 2.874 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.753 5.059 1.429 1.00 0.00 H new ATOM 0 HH TYR A 24 3.358 7.007 2.455 1.00 0.00 H new ATOM 407 N PHE A 25 2.383 0.246 2.126 1.00 0.00 N ATOM 408 CA PHE A 25 3.594 0.017 2.915 1.00 0.00 C ATOM 409 C PHE A 25 4.517 1.215 2.708 1.00 0.00 C ATOM 410 O PHE A 25 4.791 1.584 1.563 1.00 0.00 O ATOM 411 CB PHE A 25 4.272 -1.344 2.503 1.00 0.00 C ATOM 412 CG PHE A 25 5.147 -1.906 3.605 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.506 -1.567 3.713 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.639 -2.844 4.530 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.271 -2.082 4.771 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.352 -3.287 5.640 1.00 0.00 C ATOM 417 CZ PHE A 25 6.676 -2.861 5.762 1.00 0.00 C ATOM 0 H PHE A 25 2.507 0.028 1.137 1.00 0.00 H new ATOM 0 HA PHE A 25 3.359 -0.071 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.500 -2.070 2.249 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.873 -1.191 1.607 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.961 -0.912 2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.647 -3.238 4.368 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.330 -1.873 4.818 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.900 -3.934 6.377 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.247 -3.139 6.636 1.00 0.00 H new ATOM 427 N LYS A 26 5.003 1.877 3.806 1.00 0.00 N ATOM 428 CA LYS A 26 5.907 2.989 3.722 1.00 0.00 C ATOM 429 C LYS A 26 7.363 2.513 3.656 1.00 0.00 C ATOM 430 O LYS A 26 7.933 2.077 4.661 1.00 0.00 O ATOM 431 CB LYS A 26 5.711 3.988 4.848 1.00 0.00 C ATOM 432 CG LYS A 26 6.496 5.232 4.544 1.00 0.00 C ATOM 433 CD LYS A 26 6.008 6.407 5.303 1.00 0.00 C ATOM 434 CE LYS A 26 6.302 7.674 4.550 1.00 0.00 C ATOM 435 NZ LYS A 26 7.762 7.903 4.398 1.00 0.00 N ATOM 0 H LYS A 26 4.755 1.624 4.763 1.00 0.00 H new ATOM 0 HA LYS A 26 5.673 3.512 2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.653 4.228 4.958 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.040 3.558 5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.547 5.062 4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.438 5.443 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.935 6.318 5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.485 6.439 6.283 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.838 7.627 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.855 8.519 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.925 8.841 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.220 7.855 5.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.165 7.173 3.777 1.00 0.00 H new ATOM 449 N TRP A 27 7.988 2.580 2.446 1.00 0.00 N ATOM 450 CA TRP A 27 9.334 2.130 2.080 1.00 0.00 C ATOM 451 C TRP A 27 10.488 2.625 2.953 1.00 0.00 C ATOM 452 O TRP A 27 11.358 1.869 3.380 1.00 0.00 O ATOM 453 CB TRP A 27 9.563 2.510 0.578 1.00 0.00 C ATOM 454 CG TRP A 27 10.944 2.410 -0.029 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.674 3.410 -0.581 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.801 1.268 0.060 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.950 2.969 -0.837 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.053 1.653 -0.449 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.584 -0.001 0.567 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.121 0.762 -0.470 1.00 0.00 C ATOM 461 CZ3 TRP A 27 12.650 -0.909 0.548 1.00 0.00 C ATOM 462 CH2 TRP A 27 13.906 -0.536 0.030 1.00 0.00 C ATOM 0 H TRP A 27 7.509 2.988 1.643 1.00 0.00 H new ATOM 0 HA TRP A 27 9.356 1.054 2.251 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.901 1.882 -0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.227 3.539 0.450 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.308 4.405 -0.789 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.699 3.527 -1.248 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.621 -0.283 0.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.085 1.057 -0.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.508 -1.907 0.935 1.00 0.00 H new ATOM 0 HH2 TRP A 27 14.713 -1.254 0.016 1.00 0.00 H new ATOM 473 N THR A 28 10.482 3.943 3.241 1.00 0.00 N ATOM 474 CA THR A 28 11.470 4.636 4.059 1.00 0.00 C ATOM 475 C THR A 28 11.136 4.638 5.550 1.00 0.00 C ATOM 476 O THR A 28 11.885 5.203 6.338 1.00 0.00 O ATOM 477 CB THR A 28 11.709 6.072 3.574 1.00 0.00 C ATOM 478 OG1 THR A 28 10.494 6.688 3.145 1.00 0.00 O ATOM 479 CG2 THR A 28 12.637 6.005 2.351 1.00 0.00 C ATOM 0 H THR A 28 9.756 4.568 2.891 1.00 0.00 H new ATOM 0 HA THR A 28 12.389 4.063 3.937 1.00 0.00 H new ATOM 0 HB THR A 28 12.133 6.649 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.679 7.602 2.844 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.826 7.013 1.982 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.581 5.540 2.635 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.163 5.415 1.567 1.00 0.00 H new ATOM 487 N ALA A 29 10.014 4.003 5.984 1.00 0.00 N ATOM 488 CA ALA A 29 9.646 3.882 7.394 1.00 0.00 C ATOM 489 C ALA A 29 9.787 2.447 7.888 1.00 0.00 C ATOM 490 O ALA A 29 10.233 2.220 9.010 1.00 0.00 O ATOM 491 CB ALA A 29 8.209 4.393 7.653 1.00 0.00 C ATOM 0 H ALA A 29 9.346 3.563 5.351 1.00 0.00 H new ATOM 0 HA ALA A 29 10.340 4.509 7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.971 4.287 8.711 1.00 0.00 H new ATOM 0 HB2 ALA A 29 8.139 5.443 7.368 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.503 3.809 7.062 1.00 0.00 H new ATOM 497 N LYS A 30 9.386 1.456 7.042 1.00 0.00 N ATOM 498 CA LYS A 30 9.424 0.010 7.267 1.00 0.00 C ATOM 499 C LYS A 30 8.187 -0.529 7.991 1.00 0.00 C ATOM 500 O LYS A 30 8.218 -1.548 8.681 1.00 0.00 O ATOM 501 CB LYS A 30 10.753 -0.528 7.885 1.00 0.00 C ATOM 502 CG LYS A 30 11.136 -1.947 7.436 1.00 0.00 C ATOM 503 CD LYS A 30 11.700 -1.972 6.009 1.00 0.00 C ATOM 504 CE LYS A 30 12.250 -3.339 5.604 1.00 0.00 C ATOM 505 NZ LYS A 30 12.888 -3.255 4.263 1.00 0.00 N ATOM 0 H LYS A 30 9.003 1.679 6.124 1.00 0.00 H new ATOM 0 HA LYS A 30 9.399 -0.401 6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.563 0.153 7.623 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.665 -0.516 8.971 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.875 -2.357 8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.259 -2.592 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.916 -1.681 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.493 -1.229 5.925 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.977 -3.680 6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.445 -4.073 5.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.786 -4.166 3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.427 -2.508 3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.898 -3.032 4.372 1.00 0.00 H new ATOM 519 N LYS A 31 7.036 0.171 7.833 1.00 0.00 N ATOM 520 CA LYS A 31 5.768 -0.147 8.456 1.00 0.00 C ATOM 521 C LYS A 31 4.655 0.244 7.491 1.00 0.00 C ATOM 522 O LYS A 31 4.846 1.070 6.590 1.00 0.00 O ATOM 523 CB LYS A 31 5.672 0.624 9.815 1.00 0.00 C ATOM 524 CG LYS A 31 4.473 0.343 10.745 1.00 0.00 C ATOM 525 CD LYS A 31 4.535 1.162 12.047 1.00 0.00 C ATOM 526 CE LYS A 31 3.272 1.086 12.927 1.00 0.00 C ATOM 527 NZ LYS A 31 3.100 -0.257 13.536 1.00 0.00 N ATOM 0 H LYS A 31 6.985 1.001 7.242 1.00 0.00 H new ATOM 0 HA LYS A 31 5.676 -1.212 8.671 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.582 0.416 10.378 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.673 1.691 9.590 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.547 0.573 10.218 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.446 -0.719 10.988 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.388 0.820 12.633 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.720 2.206 11.793 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.333 1.837 13.715 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.396 1.326 12.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.239 -0.266 14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.016 -0.971 12.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.924 -0.476 14.131 1.00 0.00 H new ATOM 541 N CYS A 32 3.438 -0.343 7.677 1.00 0.00 N ATOM 542 CA CYS A 32 2.195 -0.095 6.929 1.00 0.00 C ATOM 543 C CYS A 32 1.482 1.165 7.390 1.00 0.00 C ATOM 544 O CYS A 32 1.427 1.458 8.584 1.00 0.00 O ATOM 545 CB CYS A 32 1.188 -1.297 7.070 1.00 0.00 C ATOM 546 SG CYS A 32 1.972 -2.782 6.459 1.00 0.00 S ATOM 0 H CYS A 32 3.303 -1.046 8.404 1.00 0.00 H new ATOM 0 HA CYS A 32 2.500 0.023 5.889 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.898 -1.425 8.113 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.276 -1.093 6.508 1.00 0.00 H new ATOM 551 N LEU A 33 0.913 1.929 6.427 1.00 0.00 N ATOM 552 CA LEU A 33 0.138 3.138 6.638 1.00 0.00 C ATOM 553 C LEU A 33 -1.199 3.017 5.892 1.00 0.00 C ATOM 554 O LEU A 33 -1.289 2.251 4.932 1.00 0.00 O ATOM 555 CB LEU A 33 0.831 4.420 6.066 1.00 0.00 C ATOM 556 CG LEU A 33 2.247 4.796 6.503 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.532 6.233 6.052 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.329 4.764 8.016 1.00 0.00 C ATOM 0 H LEU A 33 0.996 1.692 5.438 1.00 0.00 H new ATOM 0 HA LEU A 33 0.023 3.239 7.717 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.845 4.321 4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.186 5.267 6.301 1.00 0.00 H new ATOM 0 HG LEU A 33 2.962 4.098 6.067 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.539 6.517 6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.449 6.297 4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.810 6.908 6.511 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.337 5.032 8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.617 5.476 8.434 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.091 3.762 8.372 1.00 0.00 H new ATOM 570 N PRO A 34 -2.274 3.739 6.244 1.00 0.00 N ATOM 571 CA PRO A 34 -3.475 3.853 5.430 1.00 0.00 C ATOM 572 C PRO A 34 -3.366 5.005 4.434 1.00 0.00 C ATOM 573 O PRO A 34 -2.492 5.875 4.505 1.00 0.00 O ATOM 574 CB PRO A 34 -4.558 4.108 6.509 1.00 0.00 C ATOM 575 CG PRO A 34 -3.836 4.823 7.683 1.00 0.00 C ATOM 576 CD PRO A 34 -2.332 4.618 7.404 1.00 0.00 C ATOM 0 HA PRO A 34 -3.680 2.983 4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.364 4.725 6.113 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.007 3.171 6.840 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.091 5.882 7.718 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.122 4.394 8.643 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.836 5.568 7.203 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.830 4.171 8.262 1.00 0.00 H new ATOM 584 N PHE A 35 -4.336 4.963 3.510 1.00 0.00 N ATOM 585 CA PHE A 35 -4.631 5.964 2.510 1.00 0.00 C ATOM 586 C PHE A 35 -6.028 5.576 2.079 1.00 0.00 C ATOM 587 O PHE A 35 -6.587 4.618 2.612 1.00 0.00 O ATOM 588 CB PHE A 35 -3.570 6.119 1.350 1.00 0.00 C ATOM 589 CG PHE A 35 -3.618 5.157 0.173 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.279 3.791 0.311 1.00 0.00 C ATOM 591 CD2 PHE A 35 -4.051 5.611 -1.100 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.296 2.922 -0.785 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.120 4.721 -2.180 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.712 3.400 -2.025 1.00 0.00 C ATOM 0 H PHE A 35 -4.972 4.168 3.449 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.574 6.980 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.662 7.130 0.953 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.579 6.042 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.001 3.411 1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.328 6.646 -1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.990 1.893 -0.671 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.491 5.061 -3.135 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.718 2.737 -2.877 1.00 0.00 H new ATOM 604 N LEU A 36 -6.627 6.258 1.087 1.00 0.00 N ATOM 605 CA LEU A 36 -7.879 5.939 0.491 1.00 0.00 C ATOM 606 C LEU A 36 -7.589 5.834 -0.996 1.00 0.00 C ATOM 607 O LEU A 36 -6.761 6.594 -1.477 1.00 0.00 O ATOM 608 CB LEU A 36 -8.852 7.132 0.638 1.00 0.00 C ATOM 609 CG LEU A 36 -9.119 7.788 1.997 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.519 6.858 3.137 1.00 0.00 C ATOM 611 CD2 LEU A 36 -8.200 8.946 2.402 1.00 0.00 C ATOM 0 H LEU A 36 -6.203 7.090 0.676 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.306 5.043 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.492 7.917 -0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.816 6.803 0.251 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.052 8.303 1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.680 7.442 4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -10.439 6.335 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.725 6.131 3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.496 9.320 3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.169 8.595 2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.281 9.748 1.668 1.00 0.00 H new ATOM 623 N PHE A 37 -8.276 4.962 -1.746 1.00 0.00 N ATOM 624 CA PHE A 37 -8.231 4.819 -3.193 1.00 0.00 C ATOM 625 C PHE A 37 -9.605 5.301 -3.672 1.00 0.00 C ATOM 626 O PHE A 37 -10.620 5.015 -3.044 1.00 0.00 O ATOM 627 CB PHE A 37 -7.862 3.339 -3.528 1.00 0.00 C ATOM 628 CG PHE A 37 -8.115 2.841 -4.944 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.279 3.107 -6.061 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.230 2.000 -5.138 1.00 0.00 C ATOM 631 CE1 PHE A 37 -7.500 2.446 -7.278 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.477 1.386 -6.369 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.581 1.570 -7.428 1.00 0.00 C ATOM 0 H PHE A 37 -8.920 4.295 -1.320 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.471 5.407 -3.707 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.803 3.202 -3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.414 2.694 -2.844 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.472 3.819 -5.973 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.909 1.826 -4.316 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.829 2.615 -8.108 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -10.356 0.772 -6.502 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.723 1.038 -8.357 1.00 0.00 H new ATOM 643 N SER A 38 -9.662 6.095 -4.781 1.00 0.00 N ATOM 644 CA SER A 38 -10.880 6.664 -5.357 1.00 0.00 C ATOM 645 C SER A 38 -11.313 5.943 -6.625 1.00 0.00 C ATOM 646 O SER A 38 -12.368 6.226 -7.182 1.00 0.00 O ATOM 647 CB SER A 38 -10.782 8.207 -5.546 1.00 0.00 C ATOM 648 OG SER A 38 -9.702 8.617 -6.386 1.00 0.00 O ATOM 0 H SER A 38 -8.825 6.354 -5.302 1.00 0.00 H new ATOM 0 HA SER A 38 -11.674 6.498 -4.629 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.718 8.572 -5.969 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.669 8.677 -4.569 1.00 0.00 H new ATOM 0 HG SER A 38 -8.859 8.265 -6.031 1.00 0.00 H new ATOM 654 N GLY A 39 -10.545 4.932 -7.100 1.00 0.00 N ATOM 655 CA GLY A 39 -10.940 4.031 -8.181 1.00 0.00 C ATOM 656 C GLY A 39 -10.477 4.433 -9.551 1.00 0.00 C ATOM 657 O GLY A 39 -9.747 3.703 -10.217 1.00 0.00 O ATOM 0 H GLY A 39 -9.618 4.726 -6.727 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.553 3.036 -7.962 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.027 3.956 -8.190 1.00 0.00 H new ATOM 661 N CYS A 40 -10.890 5.637 -10.014 1.00 0.00 N ATOM 662 CA CYS A 40 -10.643 6.225 -11.327 1.00 0.00 C ATOM 663 C CYS A 40 -9.216 6.725 -11.583 1.00 0.00 C ATOM 664 O CYS A 40 -9.001 7.902 -11.854 1.00 0.00 O ATOM 665 CB CYS A 40 -11.660 7.384 -11.631 1.00 0.00 C ATOM 666 SG CYS A 40 -13.304 7.125 -10.882 1.00 0.00 S ATOM 0 H CYS A 40 -11.445 6.259 -9.426 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.788 5.388 -12.010 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.247 8.324 -11.266 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.773 7.484 -12.711 1.00 0.00 H new ATOM 0 HG CYS A 40 -14.079 8.126 -11.179 1.00 0.00 H new ATOM 671 N GLY A 41 -8.214 5.810 -11.552 1.00 0.00 N ATOM 672 CA GLY A 41 -6.840 6.086 -12.010 1.00 0.00 C ATOM 673 C GLY A 41 -5.679 5.784 -11.092 1.00 0.00 C ATOM 674 O GLY A 41 -4.697 6.525 -11.124 1.00 0.00 O ATOM 0 H GLY A 41 -8.343 4.859 -11.207 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.683 5.525 -12.931 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.787 7.144 -12.268 1.00 0.00 H new ATOM 678 N GLY A 42 -5.694 4.715 -10.239 1.00 0.00 N ATOM 679 CA GLY A 42 -4.531 4.344 -9.389 1.00 0.00 C ATOM 680 C GLY A 42 -3.659 3.291 -10.063 1.00 0.00 C ATOM 681 O GLY A 42 -4.058 2.752 -11.087 1.00 0.00 O ATOM 0 H GLY A 42 -6.500 4.100 -10.126 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.934 5.232 -9.179 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.886 3.965 -8.431 1.00 0.00 H new ATOM 685 N ASN A 43 -2.448 2.949 -9.534 1.00 0.00 N ATOM 686 CA ASN A 43 -1.556 1.965 -10.178 1.00 0.00 C ATOM 687 C ASN A 43 -1.742 0.484 -9.793 1.00 0.00 C ATOM 688 O ASN A 43 -2.591 -0.211 -10.339 1.00 0.00 O ATOM 689 CB ASN A 43 -0.056 2.414 -10.202 1.00 0.00 C ATOM 690 CG ASN A 43 0.533 2.751 -8.835 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.317 2.091 -7.820 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.303 3.846 -8.772 1.00 0.00 N ATOM 0 H ASN A 43 -2.078 3.343 -8.669 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.914 1.976 -11.208 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.539 1.620 -10.653 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.037 3.287 -10.847 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.710 4.132 -7.882 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.482 4.393 -9.614 1.00 0.00 H new ATOM 699 N ALA A 44 -0.904 -0.051 -8.876 1.00 0.00 N ATOM 700 CA ALA A 44 -0.873 -1.473 -8.559 1.00 0.00 C ATOM 701 C ALA A 44 -0.585 -1.781 -7.088 1.00 0.00 C ATOM 702 O ALA A 44 -0.704 -2.922 -6.645 1.00 0.00 O ATOM 703 CB ALA A 44 0.175 -2.153 -9.488 1.00 0.00 C ATOM 0 H ALA A 44 -0.235 0.503 -8.342 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.871 -1.874 -8.734 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.217 -3.220 -9.270 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.113 -2.007 -10.529 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.156 -1.709 -9.317 1.00 0.00 H new ATOM 709 N ASN A 45 -0.200 -0.772 -6.267 1.00 0.00 N ATOM 710 CA ASN A 45 0.148 -0.946 -4.857 1.00 0.00 C ATOM 711 C ASN A 45 -1.009 -0.685 -3.884 1.00 0.00 C ATOM 712 O ASN A 45 -0.990 0.329 -3.187 1.00 0.00 O ATOM 713 CB ASN A 45 1.303 0.044 -4.468 1.00 0.00 C ATOM 714 CG ASN A 45 1.946 -0.289 -3.111 1.00 0.00 C ATOM 715 OD1 ASN A 45 1.899 -1.415 -2.630 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.573 0.703 -2.450 1.00 0.00 N ATOM 0 H ASN A 45 -0.125 0.195 -6.582 1.00 0.00 H new ATOM 0 HA ASN A 45 0.440 -1.992 -4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.070 0.022 -5.243 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.909 1.060 -4.438 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.010 0.518 -1.547 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.611 1.640 -2.852 1.00 0.00 H new ATOM 723 N ARG A 46 -1.979 -1.617 -3.708 1.00 0.00 N ATOM 724 CA ARG A 46 -2.937 -1.460 -2.614 1.00 0.00 C ATOM 725 C ARG A 46 -3.370 -2.770 -1.990 1.00 0.00 C ATOM 726 O ARG A 46 -3.485 -3.832 -2.604 1.00 0.00 O ATOM 727 CB ARG A 46 -4.104 -0.441 -2.804 1.00 0.00 C ATOM 728 CG ARG A 46 -5.184 -0.703 -3.882 1.00 0.00 C ATOM 729 CD ARG A 46 -4.799 -0.213 -5.286 1.00 0.00 C ATOM 730 NE ARG A 46 -4.620 1.289 -5.209 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.637 1.990 -5.778 1.00 0.00 C ATOM 732 NH1 ARG A 46 -2.802 1.525 -6.699 1.00 0.00 N ATOM 733 NH2 ARG A 46 -3.437 3.233 -5.371 1.00 0.00 N ATOM 0 H ARG A 46 -2.107 -2.446 -4.288 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.325 -0.943 -1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.616 -0.350 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.657 0.529 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.387 -1.773 -3.925 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.110 -0.215 -3.579 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.879 -0.692 -5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.574 -0.471 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.313 1.812 -4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.886 0.562 -7.024 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.077 2.131 -7.082 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.027 3.632 -4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.693 3.793 -5.788 1.00 0.00 H new ATOM 747 N PHE A 47 -3.579 -2.656 -0.658 1.00 0.00 N ATOM 748 CA PHE A 47 -3.947 -3.696 0.279 1.00 0.00 C ATOM 749 C PHE A 47 -5.369 -3.430 0.752 1.00 0.00 C ATOM 750 O PHE A 47 -5.713 -2.291 1.084 1.00 0.00 O ATOM 751 CB PHE A 47 -2.926 -3.706 1.477 1.00 0.00 C ATOM 752 CG PHE A 47 -1.488 -3.706 0.966 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.057 -4.539 -0.097 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.546 -2.803 1.503 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.219 -4.384 -0.669 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.744 -2.694 0.959 1.00 0.00 C ATOM 757 CZ PHE A 47 1.122 -3.459 -0.141 1.00 0.00 C ATOM 0 H PHE A 47 -3.482 -1.754 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.912 -4.679 -0.191 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.092 -2.833 2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.096 -4.586 2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.719 -5.305 -0.474 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.821 -2.186 2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.502 -4.984 -1.521 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.452 -2.008 1.400 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.101 -3.339 -0.580 1.00 0.00 H new ATOM 767 N GLN A 48 -6.231 -4.496 0.769 1.00 0.00 N ATOM 768 CA GLN A 48 -7.652 -4.466 1.148 1.00 0.00 C ATOM 769 C GLN A 48 -7.869 -4.336 2.657 1.00 0.00 C ATOM 770 O GLN A 48 -8.537 -3.427 3.138 1.00 0.00 O ATOM 771 CB GLN A 48 -8.413 -5.741 0.635 1.00 0.00 C ATOM 772 CG GLN A 48 -8.522 -5.895 -0.905 1.00 0.00 C ATOM 773 CD GLN A 48 -7.183 -6.052 -1.609 1.00 0.00 C ATOM 774 OE1 GLN A 48 -6.842 -5.265 -2.481 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.354 -7.036 -1.207 1.00 0.00 N ATOM 0 H GLN A 48 -5.924 -5.432 0.505 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.057 -3.575 0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.913 -6.623 1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.420 -5.730 1.051 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.143 -6.762 -1.130 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.034 -5.023 -1.311 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.650 -7.686 -0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.431 -7.130 -1.631 1.00 0.00 H new ATOM 784 N THR A 49 -7.264 -5.266 3.434 1.00 0.00 N ATOM 785 CA THR A 49 -7.235 -5.295 4.890 1.00 0.00 C ATOM 786 C THR A 49 -5.783 -5.019 5.260 1.00 0.00 C ATOM 787 O THR A 49 -4.878 -5.162 4.437 1.00 0.00 O ATOM 788 CB THR A 49 -7.781 -6.598 5.508 1.00 0.00 C ATOM 789 OG1 THR A 49 -7.315 -7.775 4.850 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.311 -6.589 5.361 1.00 0.00 C ATOM 0 H THR A 49 -6.760 -6.053 3.025 1.00 0.00 H new ATOM 0 HA THR A 49 -7.909 -4.545 5.304 1.00 0.00 H new ATOM 0 HB THR A 49 -7.441 -6.626 6.543 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.693 -8.566 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.723 -7.502 5.791 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.722 -5.724 5.883 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.575 -6.534 4.305 1.00 0.00 H new ATOM 798 N ILE A 50 -5.498 -4.593 6.521 1.00 0.00 N ATOM 799 CA ILE A 50 -4.189 -4.178 7.044 1.00 0.00 C ATOM 800 C ILE A 50 -3.060 -5.201 7.002 1.00 0.00 C ATOM 801 O ILE A 50 -1.896 -4.848 6.847 1.00 0.00 O ATOM 802 CB ILE A 50 -4.341 -3.548 8.435 1.00 0.00 C ATOM 803 CG1 ILE A 50 -3.079 -2.764 8.901 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.871 -4.576 9.472 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.280 -1.990 10.207 1.00 0.00 C ATOM 0 H ILE A 50 -6.226 -4.531 7.232 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.847 -3.432 6.326 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.109 -2.779 8.353 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.254 -3.465 9.028 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.786 -2.066 8.117 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.966 -4.095 10.445 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.846 -4.945 9.153 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.174 -5.410 9.546 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.358 -1.470 10.467 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.083 -1.264 10.080 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.542 -2.685 11.005 1.00 0.00 H new ATOM 817 N GLY A 51 -3.360 -6.521 7.099 1.00 0.00 N ATOM 818 CA GLY A 51 -2.339 -7.576 7.086 1.00 0.00 C ATOM 819 C GLY A 51 -2.093 -8.220 5.741 1.00 0.00 C ATOM 820 O GLY A 51 -1.382 -9.211 5.635 1.00 0.00 O ATOM 0 H GLY A 51 -4.313 -6.873 7.188 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.400 -7.155 7.446 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.632 -8.352 7.794 1.00 0.00 H new ATOM 824 N GLU A 52 -2.606 -7.594 4.643 1.00 0.00 N ATOM 825 CA GLU A 52 -2.311 -7.969 3.249 1.00 0.00 C ATOM 826 C GLU A 52 -1.073 -7.191 2.747 1.00 0.00 C ATOM 827 O GLU A 52 -0.549 -7.404 1.661 1.00 0.00 O ATOM 828 CB GLU A 52 -3.569 -7.735 2.344 1.00 0.00 C ATOM 829 CG GLU A 52 -3.493 -8.243 0.869 1.00 0.00 C ATOM 830 CD GLU A 52 -3.312 -9.765 0.806 1.00 0.00 C ATOM 831 OE1 GLU A 52 -4.255 -10.448 1.287 1.00 0.00 O ATOM 832 OE2 GLU A 52 -2.260 -10.262 0.317 1.00 0.00 O ATOM 0 H GLU A 52 -3.246 -6.803 4.715 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.074 -9.032 3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.423 -8.214 2.823 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.775 -6.665 2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.403 -7.962 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.663 -7.756 0.358 1.00 0.00 H new ATOM 839 N CYS A 53 -0.574 -6.273 3.616 1.00 0.00 N ATOM 840 CA CYS A 53 0.553 -5.357 3.543 1.00 0.00 C ATOM 841 C CYS A 53 1.902 -6.043 3.838 1.00 0.00 C ATOM 842 O CYS A 53 2.930 -5.765 3.232 1.00 0.00 O ATOM 843 CB CYS A 53 0.243 -4.251 4.619 1.00 0.00 C ATOM 844 SG CYS A 53 1.272 -2.781 4.561 1.00 0.00 S ATOM 0 H CYS A 53 -1.040 -6.158 4.516 1.00 0.00 H new ATOM 0 HA CYS A 53 0.659 -4.952 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.797 -3.946 4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.340 -4.698 5.608 1.00 0.00 H new ATOM 849 N ARG A 54 1.848 -6.953 4.820 1.00 0.00 N ATOM 850 CA ARG A 54 2.837 -7.814 5.456 1.00 0.00 C ATOM 851 C ARG A 54 3.418 -8.950 4.625 1.00 0.00 C ATOM 852 O ARG A 54 4.636 -9.124 4.567 1.00 0.00 O ATOM 853 CB ARG A 54 2.072 -8.374 6.657 1.00 0.00 C ATOM 854 CG ARG A 54 2.023 -7.300 7.738 1.00 0.00 C ATOM 855 CD ARG A 54 1.131 -7.600 8.921 1.00 0.00 C ATOM 856 NE ARG A 54 1.523 -8.928 9.492 1.00 0.00 N ATOM 857 CZ ARG A 54 1.052 -9.422 10.630 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.319 -8.750 11.497 1.00 0.00 N ATOM 859 NH2 ARG A 54 1.343 -10.703 10.774 1.00 0.00 N ATOM 0 H ARG A 54 0.942 -7.123 5.256 1.00 0.00 H new ATOM 0 HA ARG A 54 3.730 -7.230 5.677 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.063 -8.663 6.363 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.563 -9.271 7.035 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.036 -7.132 8.104 1.00 0.00 H new ATOM 0 HG3 ARG A 54 1.690 -6.367 7.283 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.229 -6.820 9.676 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.086 -7.615 8.612 1.00 0.00 H new ATOM 0 HE ARG A 54 2.197 -9.490 8.972 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.076 -7.777 11.313 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.005 -9.204 12.351 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.873 -11.190 10.051 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.038 -11.205 11.608 1.00 0.00 H new ATOM 873 N LYS A 55 2.564 -9.742 3.919 1.00 0.00 N ATOM 874 CA LYS A 55 2.896 -10.897 3.077 1.00 0.00 C ATOM 875 C LYS A 55 3.692 -10.533 1.814 1.00 0.00 C ATOM 876 O LYS A 55 4.532 -11.277 1.317 1.00 0.00 O ATOM 877 CB LYS A 55 1.542 -11.574 2.706 1.00 0.00 C ATOM 878 CG LYS A 55 1.607 -12.916 1.960 1.00 0.00 C ATOM 879 CD LYS A 55 0.199 -13.481 1.727 1.00 0.00 C ATOM 880 CE LYS A 55 0.189 -14.849 1.034 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.202 -15.328 0.857 1.00 0.00 N ATOM 0 H LYS A 55 1.559 -9.567 3.933 1.00 0.00 H new ATOM 0 HA LYS A 55 3.553 -11.568 3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.978 -11.726 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.972 -10.875 2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.112 -12.781 1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.199 -13.628 2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.312 -13.566 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.371 -12.774 1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.681 -14.776 0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.755 -15.568 1.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.193 -16.255 0.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.660 -15.416 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.731 -14.649 0.273 1.00 0.00 H new ATOM 895 N LYS A 56 3.429 -9.301 1.303 1.00 0.00 N ATOM 896 CA LYS A 56 4.088 -8.638 0.197 1.00 0.00 C ATOM 897 C LYS A 56 5.326 -7.836 0.652 1.00 0.00 C ATOM 898 O LYS A 56 6.302 -7.767 -0.099 1.00 0.00 O ATOM 899 CB LYS A 56 3.056 -7.752 -0.597 1.00 0.00 C ATOM 900 CG LYS A 56 2.337 -8.527 -1.729 1.00 0.00 C ATOM 901 CD LYS A 56 1.389 -7.701 -2.645 1.00 0.00 C ATOM 902 CE LYS A 56 -0.043 -7.624 -2.098 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.714 -8.939 -2.168 1.00 0.00 N ATOM 0 H LYS A 56 2.691 -8.719 1.699 1.00 0.00 H new ATOM 0 HA LYS A 56 4.466 -9.403 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.312 -7.361 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.575 -6.894 -1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.095 -8.995 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.758 -9.332 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.786 -6.692 -2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.370 -8.148 -3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.022 -7.278 -1.065 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.614 -6.891 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.481 -8.900 -2.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.025 -9.666 -2.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.109 -9.177 -1.236 1.00 0.00 H new ATOM 917 N CYS A 57 5.333 -7.183 1.855 1.00 0.00 N ATOM 918 CA CYS A 57 6.425 -6.267 2.234 1.00 0.00 C ATOM 919 C CYS A 57 7.164 -6.442 3.552 1.00 0.00 C ATOM 920 O CYS A 57 8.046 -5.638 3.838 1.00 0.00 O ATOM 921 CB CYS A 57 5.903 -4.827 2.238 1.00 0.00 C ATOM 922 SG CYS A 57 5.582 -4.378 0.551 1.00 0.00 S ATOM 0 H CYS A 57 4.602 -7.280 2.559 1.00 0.00 H new ATOM 0 HA CYS A 57 7.164 -6.520 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.995 -4.749 2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.636 -4.154 2.682 1.00 0.00 H new ATOM 927 N LEU A 58 6.899 -7.455 4.392 1.00 0.00 N ATOM 928 CA LEU A 58 7.770 -7.715 5.550 1.00 0.00 C ATOM 929 C LEU A 58 8.163 -9.183 5.610 1.00 0.00 C ATOM 930 O LEU A 58 9.194 -9.526 6.186 1.00 0.00 O ATOM 931 CB LEU A 58 7.183 -7.258 6.912 1.00 0.00 C ATOM 932 CG LEU A 58 7.462 -5.799 7.294 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.629 -5.363 8.516 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.938 -5.510 7.603 1.00 0.00 C ATOM 0 H LEU A 58 6.109 -8.093 4.296 1.00 0.00 H new ATOM 0 HA LEU A 58 8.655 -7.100 5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.104 -7.410 6.892 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.582 -7.903 7.695 1.00 0.00 H new ATOM 0 HG LEU A 58 7.178 -5.229 6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.853 -4.324 8.757 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.568 -5.461 8.287 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.876 -5.995 9.369 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.056 -4.458 7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.263 -6.130 8.438 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.544 -5.736 6.726 1.00 0.00 H new ATOM 946 N GLY A 59 7.308 -10.074 5.037 1.00 0.00 N ATOM 947 CA GLY A 59 7.349 -11.532 5.078 1.00 0.00 C ATOM 948 C GLY A 59 6.598 -12.068 6.269 1.00 0.00 C ATOM 949 O GLY A 59 7.173 -12.836 7.030 1.00 0.00 O ATOM 0 H GLY A 59 6.511 -9.745 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.918 -11.936 4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.385 -11.868 5.118 1.00 0.00 H new ATOM 953 N LYS A 60 5.326 -11.660 6.462 1.00 0.00 N ATOM 954 CA LYS A 60 4.578 -12.005 7.661 1.00 0.00 C ATOM 955 C LYS A 60 3.046 -11.812 7.440 1.00 0.00 C ATOM 956 O LYS A 60 2.518 -12.264 6.390 1.00 0.00 O ATOM 957 CB LYS A 60 5.057 -11.117 8.859 1.00 0.00 C ATOM 958 CG LYS A 60 5.076 -9.615 8.522 1.00 0.00 C ATOM 959 CD LYS A 60 5.609 -8.690 9.596 1.00 0.00 C ATOM 960 CE LYS A 60 4.679 -8.439 10.775 1.00 0.00 C ATOM 961 NZ LYS A 60 5.319 -7.516 11.739 1.00 0.00 N ATOM 962 OXT LYS A 60 2.369 -11.230 8.333 1.00 0.00 O ATOM 0 H LYS A 60 4.806 -11.091 5.794 1.00 0.00 H new ATOM 0 HA LYS A 60 4.761 -13.055 7.889 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.401 -11.284 9.713 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.057 -11.429 9.159 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.675 -9.474 7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.059 -9.307 8.279 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.543 -9.105 9.976 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.850 -7.731 9.137 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.739 -8.015 10.423 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.439 -9.382 11.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.677 -7.351 12.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.205 -7.936 12.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.526 -6.612 11.269 1.00 0.00 H new