USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 13 TYR OH : rot 162:sc= 0.489 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0.244 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 21 MET CE :methyl 175:sc= -0.312 (180deg=-0.437) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.174 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -68:sc= 0.0996 USER MOD Single : A 16 ASN :FLIP amide:sc= -4.04! C(o=-5.2!,f=-4!) USER MOD Single : A 22 HIS : no HD1:sc= -0.153 K(o=-0.15,f=-1.1) USER MOD Single : A 25 SER OG : rot 39:sc= -0.0317! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 151:sc= 0 USER MOD Single : A 38 SER OG : rot 114:sc= -0.0918 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 93:sc= 0.133 USER MOD ----------------------------------------------------------------- ATOM 17 N SER A 2 0.754 -1.515 1.476 1.00 0.87 N ATOM 18 CA SER A 2 1.143 -1.521 2.910 1.00 0.97 C ATOM 19 C SER A 2 0.895 -0.156 3.551 1.00 1.09 C ATOM 20 O SER A 2 1.356 0.857 3.064 1.00 2.36 O ATOM 21 CB SER A 2 2.638 -1.851 3.003 1.00 1.21 C ATOM 22 OG SER A 2 2.671 -3.227 3.359 1.00 1.68 O ATOM 0 HA SER A 2 0.544 -2.263 3.438 1.00 0.97 H new ATOM 0 HB2 SER A 2 3.145 -1.673 2.054 1.00 1.21 H new ATOM 0 HB3 SER A 2 3.136 -1.234 3.751 1.00 1.21 H new ATOM 0 HG SER A 2 3.602 -3.522 3.438 1.00 1.68 H new ATOM 28 N TYR A 3 0.165 -0.165 4.634 1.00 0.60 N ATOM 29 CA TYR A 3 -0.137 1.109 5.336 1.00 0.41 C ATOM 30 C TYR A 3 -0.470 0.814 6.816 1.00 0.33 C ATOM 31 O TYR A 3 -1.106 -0.180 7.103 1.00 0.29 O ATOM 32 CB TYR A 3 -1.378 1.730 4.666 1.00 0.58 C ATOM 33 CG TYR A 3 -1.150 3.224 4.416 1.00 0.68 C ATOM 34 CD1 TYR A 3 -0.289 3.648 3.424 1.00 1.50 C ATOM 35 CD2 TYR A 3 -1.815 4.169 5.171 1.00 1.38 C ATOM 36 CE1 TYR A 3 -0.095 4.996 3.193 1.00 2.34 C ATOM 37 CE2 TYR A 3 -1.622 5.516 4.939 1.00 2.15 C ATOM 38 CZ TYR A 3 -0.760 5.940 3.947 1.00 2.54 C ATOM 39 OH TYR A 3 -0.561 7.287 3.715 1.00 3.49 O ATOM 0 H TYR A 3 -0.234 -1.001 5.061 1.00 0.60 H new ATOM 0 HA TYR A 3 0.718 1.784 5.283 1.00 0.41 H new ATOM 0 HB2 TYR A 3 -1.584 1.223 3.723 1.00 0.58 H new ATOM 0 HB3 TYR A 3 -2.252 1.589 5.301 1.00 0.58 H new ATOM 0 HD1 TYR A 3 0.237 2.920 2.824 1.00 1.50 H new ATOM 0 HD2 TYR A 3 -2.492 3.852 5.950 1.00 1.38 H new ATOM 0 HE1 TYR A 3 0.583 5.313 2.415 1.00 2.34 H new ATOM 0 HE2 TYR A 3 -2.149 6.244 5.538 1.00 2.15 H new ATOM 0 HH TYR A 3 -1.109 7.810 4.336 1.00 3.49 H new ATOM 49 N PRO A 4 -0.050 1.665 7.737 1.00 0.36 N ATOM 50 CA PRO A 4 -0.340 1.433 9.166 1.00 0.37 C ATOM 51 C PRO A 4 -1.844 1.295 9.397 1.00 0.40 C ATOM 52 O PRO A 4 -2.630 1.914 8.709 1.00 1.07 O ATOM 53 CB PRO A 4 0.177 2.694 9.881 1.00 0.41 C ATOM 54 CG PRO A 4 0.768 3.641 8.805 1.00 0.42 C ATOM 55 CD PRO A 4 0.697 2.913 7.455 1.00 0.43 C ATOM 0 HA PRO A 4 0.127 0.518 9.530 1.00 0.37 H new ATOM 0 HB2 PRO A 4 -0.632 3.186 10.420 1.00 0.41 H new ATOM 0 HB3 PRO A 4 0.937 2.431 10.617 1.00 0.41 H new ATOM 0 HG2 PRO A 4 0.206 4.574 8.767 1.00 0.42 H new ATOM 0 HG3 PRO A 4 1.799 3.899 9.047 1.00 0.42 H new ATOM 0 HD2 PRO A 4 0.187 3.518 6.705 1.00 0.43 H new ATOM 0 HD3 PRO A 4 1.693 2.699 7.068 1.00 0.43 H new ATOM 63 N GLY A 5 -2.233 0.495 10.360 1.00 0.48 N ATOM 64 CA GLY A 5 -3.698 0.348 10.600 1.00 0.37 C ATOM 65 C GLY A 5 -4.029 -0.856 11.493 1.00 0.37 C ATOM 66 O GLY A 5 -3.788 -1.990 11.125 1.00 0.49 O ATOM 0 H GLY A 5 -1.621 -0.046 10.971 1.00 0.48 H new ATOM 0 HA2 GLY A 5 -4.080 1.257 11.065 1.00 0.37 H new ATOM 0 HA3 GLY A 5 -4.210 0.239 9.644 1.00 0.37 H new ATOM 70 N CYS A 6 -4.610 -0.580 12.640 1.00 0.40 N ATOM 71 CA CYS A 6 -4.972 -1.685 13.576 1.00 0.61 C ATOM 72 C CYS A 6 -5.937 -1.181 14.669 1.00 0.77 C ATOM 73 O CYS A 6 -5.718 -0.124 15.227 1.00 0.98 O ATOM 74 CB CYS A 6 -3.698 -2.170 14.273 1.00 0.85 C ATOM 75 SG CYS A 6 -2.245 -2.463 13.245 1.00 2.54 S ATOM 0 H CYS A 6 -4.846 0.358 12.963 1.00 0.40 H new ATOM 0 HA CYS A 6 -5.449 -2.482 13.006 1.00 0.61 H new ATOM 0 HB2 CYS A 6 -3.430 -1.436 15.032 1.00 0.85 H new ATOM 0 HB3 CYS A 6 -3.933 -3.097 14.795 1.00 0.85 H new ATOM 80 N PRO A 7 -6.993 -1.928 14.969 1.00 0.74 N ATOM 81 CA PRO A 7 -7.954 -1.510 16.004 1.00 0.92 C ATOM 82 C PRO A 7 -7.274 -0.997 17.255 1.00 0.98 C ATOM 83 O PRO A 7 -6.072 -1.091 17.408 1.00 0.97 O ATOM 84 CB PRO A 7 -8.743 -2.790 16.318 1.00 0.78 C ATOM 85 CG PRO A 7 -8.521 -3.761 15.137 1.00 0.79 C ATOM 86 CD PRO A 7 -7.337 -3.219 14.323 1.00 0.64 C ATOM 0 HA PRO A 7 -8.577 -0.686 15.656 1.00 0.92 H new ATOM 0 HB2 PRO A 7 -8.400 -3.235 17.252 1.00 0.78 H new ATOM 0 HB3 PRO A 7 -9.803 -2.569 16.441 1.00 0.78 H new ATOM 0 HG2 PRO A 7 -8.311 -4.767 15.500 1.00 0.79 H new ATOM 0 HG3 PRO A 7 -9.416 -3.826 14.518 1.00 0.79 H new ATOM 0 HD2 PRO A 7 -6.494 -3.909 14.344 1.00 0.64 H new ATOM 0 HD3 PRO A 7 -7.608 -3.078 13.277 1.00 0.64 H new ATOM 94 N SER A 8 -8.071 -0.452 18.127 1.00 1.23 N ATOM 95 CA SER A 8 -7.512 0.081 19.380 1.00 1.57 C ATOM 96 C SER A 8 -6.511 -0.899 19.985 1.00 1.49 C ATOM 97 O SER A 8 -5.537 -0.500 20.591 1.00 1.92 O ATOM 98 CB SER A 8 -8.660 0.303 20.366 1.00 1.63 C ATOM 99 OG SER A 8 -8.961 -1.000 20.847 1.00 0.59 O ATOM 0 H SER A 8 -9.081 -0.356 18.020 1.00 1.23 H new ATOM 0 HA SER A 8 -6.995 1.018 19.173 1.00 1.57 H new ATOM 0 HB2 SER A 8 -8.366 0.969 21.177 1.00 1.63 H new ATOM 0 HB3 SER A 8 -9.523 0.757 19.878 1.00 1.63 H new ATOM 0 HG SER A 8 -9.695 -0.948 21.494 1.00 0.59 H new ATOM 105 N SER A 9 -6.774 -2.165 19.812 1.00 1.11 N ATOM 106 CA SER A 9 -5.849 -3.184 20.370 1.00 1.30 C ATOM 107 C SER A 9 -4.467 -3.051 19.738 1.00 1.72 C ATOM 108 O SER A 9 -3.937 -1.963 19.631 1.00 3.81 O ATOM 109 CB SER A 9 -6.406 -4.571 20.036 1.00 1.06 C ATOM 110 OG SER A 9 -7.724 -4.551 20.559 1.00 1.64 O ATOM 0 H SER A 9 -7.583 -2.533 19.312 1.00 1.11 H new ATOM 0 HA SER A 9 -5.763 -3.043 21.447 1.00 1.30 H new ATOM 0 HB2 SER A 9 -6.407 -4.752 18.961 1.00 1.06 H new ATOM 0 HB3 SER A 9 -5.809 -5.361 20.492 1.00 1.06 H new ATOM 0 HG SER A 9 -8.158 -5.412 20.384 1.00 1.64 H new ATOM 116 N TYR A 10 -3.920 -4.169 19.327 1.00 0.34 N ATOM 117 CA TYR A 10 -2.573 -4.157 18.692 1.00 0.24 C ATOM 118 C TYR A 10 -1.661 -3.112 19.321 1.00 0.23 C ATOM 119 O TYR A 10 -0.828 -2.523 18.663 1.00 0.41 O ATOM 120 CB TYR A 10 -2.788 -3.872 17.204 1.00 0.22 C ATOM 121 CG TYR A 10 -3.398 -5.141 16.618 1.00 0.17 C ATOM 122 CD1 TYR A 10 -2.643 -6.287 16.585 1.00 0.16 C ATOM 123 CD2 TYR A 10 -4.732 -5.204 16.262 1.00 0.22 C ATOM 124 CE1 TYR A 10 -3.188 -7.488 16.230 1.00 0.24 C ATOM 125 CE2 TYR A 10 -5.294 -6.417 15.891 1.00 0.27 C ATOM 126 CZ TYR A 10 -4.524 -7.571 15.874 1.00 0.30 C ATOM 127 OH TYR A 10 -5.084 -8.782 15.518 1.00 0.41 O ATOM 0 H TYR A 10 -4.352 -5.089 19.406 1.00 0.34 H new ATOM 0 HA TYR A 10 -2.078 -5.117 18.840 1.00 0.24 H new ATOM 0 HB2 TYR A 10 -3.451 -3.019 17.062 1.00 0.22 H new ATOM 0 HB3 TYR A 10 -1.846 -3.629 16.713 1.00 0.22 H new ATOM 0 HD1 TYR A 10 -1.596 -6.238 16.845 1.00 0.16 H new ATOM 0 HD2 TYR A 10 -5.337 -4.309 16.273 1.00 0.22 H new ATOM 0 HE1 TYR A 10 -2.575 -8.377 16.227 1.00 0.24 H new ATOM 0 HE2 TYR A 10 -6.337 -6.463 15.614 1.00 0.27 H new ATOM 0 HH TYR A 10 -4.706 -9.079 14.664 1.00 0.41 H new ATOM 137 N ASP A 11 -1.843 -2.913 20.598 1.00 0.32 N ATOM 138 CA ASP A 11 -1.006 -1.921 21.313 1.00 0.47 C ATOM 139 C ASP A 11 0.144 -2.624 22.025 1.00 0.32 C ATOM 140 O ASP A 11 0.988 -1.990 22.628 1.00 0.41 O ATOM 141 CB ASP A 11 -1.880 -1.221 22.362 1.00 0.66 C ATOM 142 CG ASP A 11 -2.303 -2.239 23.424 1.00 2.98 C ATOM 143 OD1 ASP A 11 -3.314 -2.880 23.188 1.00 5.08 O ATOM 144 OD2 ASP A 11 -1.592 -2.317 24.414 1.00 2.65 O ATOM 0 H ASP A 11 -2.535 -3.395 21.172 1.00 0.32 H new ATOM 0 HA ASP A 11 -0.601 -1.202 20.601 1.00 0.47 H new ATOM 0 HB2 ASP A 11 -1.329 -0.402 22.825 1.00 0.66 H new ATOM 0 HB3 ASP A 11 -2.759 -0.785 21.888 1.00 0.66 H new ATOM 149 N GLY A 12 0.150 -3.930 21.944 1.00 0.36 N ATOM 150 CA GLY A 12 1.237 -4.700 22.612 1.00 0.70 C ATOM 151 C GLY A 12 1.039 -6.209 22.418 1.00 0.49 C ATOM 152 O GLY A 12 1.475 -6.999 23.231 1.00 0.48 O ATOM 0 H GLY A 12 -0.544 -4.490 21.449 1.00 0.36 H new ATOM 0 HA2 GLY A 12 2.203 -4.401 22.205 1.00 0.70 H new ATOM 0 HA3 GLY A 12 1.253 -4.465 23.676 1.00 0.70 H new ATOM 156 N TYR A 13 0.393 -6.582 21.345 1.00 0.42 N ATOM 157 CA TYR A 13 0.171 -8.035 21.106 1.00 0.33 C ATOM 158 C TYR A 13 1.511 -8.737 20.896 1.00 0.26 C ATOM 159 O TYR A 13 1.678 -9.885 21.256 1.00 0.42 O ATOM 160 CB TYR A 13 -0.737 -8.196 19.865 1.00 0.26 C ATOM 161 CG TYR A 13 -0.035 -8.932 18.725 1.00 0.26 C ATOM 162 CD1 TYR A 13 0.296 -10.272 18.812 1.00 0.36 C ATOM 163 CD2 TYR A 13 0.141 -8.285 17.531 1.00 0.25 C ATOM 164 CE1 TYR A 13 0.785 -10.942 17.705 1.00 0.40 C ATOM 165 CE2 TYR A 13 0.608 -8.941 16.433 1.00 0.36 C ATOM 166 CZ TYR A 13 0.944 -10.278 16.503 1.00 0.41 C ATOM 167 OH TYR A 13 1.434 -10.941 15.395 1.00 0.52 O ATOM 0 H TYR A 13 0.016 -5.954 20.635 1.00 0.42 H new ATOM 0 HA TYR A 13 -0.315 -8.491 21.969 1.00 0.33 H new ATOM 0 HB2 TYR A 13 -1.639 -8.741 20.145 1.00 0.26 H new ATOM 0 HB3 TYR A 13 -1.054 -7.212 19.519 1.00 0.26 H new ATOM 0 HD1 TYR A 13 0.172 -10.797 19.748 1.00 0.36 H new ATOM 0 HD2 TYR A 13 -0.095 -7.234 17.459 1.00 0.25 H new ATOM 0 HE1 TYR A 13 1.044 -11.988 17.780 1.00 0.40 H new ATOM 0 HE2 TYR A 13 0.717 -8.410 15.499 1.00 0.36 H new ATOM 0 HH TYR A 13 1.219 -10.430 14.587 1.00 0.52 H new ATOM 177 N CYS A 14 2.445 -8.016 20.335 1.00 0.23 N ATOM 178 CA CYS A 14 3.794 -8.609 20.090 1.00 0.29 C ATOM 179 C CYS A 14 4.801 -8.127 21.141 1.00 0.30 C ATOM 180 O CYS A 14 4.869 -6.951 21.441 1.00 0.46 O ATOM 181 CB CYS A 14 4.276 -8.151 18.710 1.00 0.48 C ATOM 182 SG CYS A 14 3.020 -7.594 17.532 1.00 0.52 S ATOM 0 H CYS A 14 2.334 -7.047 20.037 1.00 0.23 H new ATOM 0 HA CYS A 14 3.721 -9.695 20.145 1.00 0.29 H new ATOM 0 HB2 CYS A 14 4.987 -7.337 18.854 1.00 0.48 H new ATOM 0 HB3 CYS A 14 4.824 -8.976 18.254 1.00 0.48 H new ATOM 187 N LEU A 15 5.567 -9.042 21.682 1.00 0.24 N ATOM 188 CA LEU A 15 6.569 -8.639 22.715 1.00 0.24 C ATOM 189 C LEU A 15 7.648 -7.750 22.099 1.00 0.14 C ATOM 190 O LEU A 15 7.807 -6.607 22.478 1.00 0.68 O ATOM 191 CB LEU A 15 7.256 -9.891 23.306 1.00 0.35 C ATOM 192 CG LEU A 15 6.440 -11.160 23.016 1.00 0.52 C ATOM 193 CD1 LEU A 15 6.889 -11.754 21.677 1.00 0.55 C ATOM 194 CD2 LEU A 15 6.714 -12.177 24.122 1.00 0.72 C ATOM 0 H LEU A 15 5.543 -10.037 21.457 1.00 0.24 H new ATOM 0 HA LEU A 15 6.042 -8.092 23.497 1.00 0.24 H new ATOM 0 HB2 LEU A 15 8.256 -9.994 22.884 1.00 0.35 H new ATOM 0 HB3 LEU A 15 7.375 -9.770 24.383 1.00 0.35 H new ATOM 0 HG LEU A 15 5.378 -10.919 22.975 1.00 0.52 H new ATOM 0 HD11 LEU A 15 6.313 -12.655 21.467 1.00 0.55 H new ATOM 0 HD12 LEU A 15 6.726 -11.025 20.883 1.00 0.55 H new ATOM 0 HD13 LEU A 15 7.949 -12.005 21.727 1.00 0.55 H new ATOM 0 HD21 LEU A 15 6.142 -13.085 23.931 1.00 0.72 H new ATOM 0 HD22 LEU A 15 7.777 -12.416 24.142 1.00 0.72 H new ATOM 0 HD23 LEU A 15 6.419 -11.757 25.084 1.00 0.72 H new ATOM 206 N ASN A 16 8.374 -8.306 21.172 1.00 0.70 N ATOM 207 CA ASN A 16 9.454 -7.533 20.501 1.00 0.62 C ATOM 208 C ASN A 16 8.899 -6.242 19.890 1.00 0.58 C ATOM 209 O ASN A 16 7.860 -5.764 20.301 1.00 0.79 O ATOM 210 CB ASN A 16 9.999 -8.423 19.384 1.00 0.64 C ATOM 211 CG ASN A 16 9.963 -9.874 19.863 1.00 0.74 C ATOM 212 OD1 ASN A 16 10.894 -10.295 20.672 1.00 0.89 O flip ATOM 213 ND2 ASN A 16 9.091 -10.638 19.505 1.00 0.72 N flip ATOM 0 H ASN A 16 8.265 -9.267 20.849 1.00 0.70 H new ATOM 0 HA ASN A 16 10.227 -7.259 21.218 1.00 0.62 H new ATOM 0 HB2 ASN A 16 9.401 -8.307 18.480 1.00 0.64 H new ATOM 0 HB3 ASN A 16 11.019 -8.132 19.131 1.00 0.64 H new ATOM 0 HD21 ASN A 16 8.359 -10.316 18.872 1.00 0.72 H new ATOM 0 HD22 ASN A 16 9.090 -11.602 19.837 1.00 0.72 H new ATOM 220 N GLY A 17 9.595 -5.694 18.928 1.00 0.47 N ATOM 221 CA GLY A 17 9.095 -4.438 18.300 1.00 0.45 C ATOM 222 C GLY A 17 7.762 -4.730 17.617 1.00 0.48 C ATOM 223 O GLY A 17 6.892 -5.337 18.211 1.00 1.17 O ATOM 0 H GLY A 17 10.473 -6.055 18.556 1.00 0.47 H new ATOM 0 HA2 GLY A 17 8.971 -3.662 19.055 1.00 0.45 H new ATOM 0 HA3 GLY A 17 9.818 -4.065 17.574 1.00 0.45 H new ATOM 227 N GLY A 18 7.625 -4.306 16.384 1.00 0.31 N ATOM 228 CA GLY A 18 6.339 -4.571 15.675 1.00 0.40 C ATOM 229 C GLY A 18 5.771 -3.329 14.983 1.00 0.35 C ATOM 230 O GLY A 18 5.531 -2.319 15.614 1.00 0.45 O ATOM 0 H GLY A 18 8.331 -3.800 15.850 1.00 0.31 H new ATOM 0 HA2 GLY A 18 6.494 -5.355 14.933 1.00 0.40 H new ATOM 0 HA3 GLY A 18 5.608 -4.949 16.389 1.00 0.40 H new ATOM 234 N VAL A 19 5.567 -3.447 13.694 1.00 0.25 N ATOM 235 CA VAL A 19 5.016 -2.327 12.914 1.00 0.20 C ATOM 236 C VAL A 19 3.574 -2.652 12.544 1.00 0.19 C ATOM 237 O VAL A 19 3.318 -3.395 11.622 1.00 0.18 O ATOM 238 CB VAL A 19 5.836 -2.146 11.637 1.00 0.16 C ATOM 239 CG1 VAL A 19 5.262 -0.969 10.844 1.00 0.19 C ATOM 240 CG2 VAL A 19 7.290 -1.853 12.013 1.00 0.28 C ATOM 0 H VAL A 19 5.766 -4.289 13.153 1.00 0.25 H new ATOM 0 HA VAL A 19 5.054 -1.410 13.502 1.00 0.20 H new ATOM 0 HB VAL A 19 5.794 -3.051 11.031 1.00 0.16 H new ATOM 0 HG11 VAL A 19 5.839 -0.830 9.930 1.00 0.19 H new ATOM 0 HG12 VAL A 19 4.222 -1.175 10.589 1.00 0.19 H new ATOM 0 HG13 VAL A 19 5.315 -0.063 11.448 1.00 0.19 H new ATOM 0 HG21 VAL A 19 7.881 -1.723 11.106 1.00 0.28 H new ATOM 0 HG22 VAL A 19 7.335 -0.942 12.610 1.00 0.28 H new ATOM 0 HG23 VAL A 19 7.691 -2.685 12.591 1.00 0.28 H new ATOM 250 N CYS A 20 2.671 -2.076 13.278 1.00 0.24 N ATOM 251 CA CYS A 20 1.220 -2.313 13.033 1.00 0.20 C ATOM 252 C CYS A 20 0.751 -1.985 11.614 1.00 0.15 C ATOM 253 O CYS A 20 1.134 -0.993 11.028 1.00 0.10 O ATOM 254 CB CYS A 20 0.461 -1.447 14.021 1.00 0.25 C ATOM 255 SG CYS A 20 -1.138 -0.800 13.501 1.00 0.87 S ATOM 0 H CYS A 20 2.876 -1.441 14.050 1.00 0.24 H new ATOM 0 HA CYS A 20 1.032 -3.379 13.159 1.00 0.20 H new ATOM 0 HB2 CYS A 20 0.309 -2.028 14.931 1.00 0.25 H new ATOM 0 HB3 CYS A 20 1.096 -0.602 14.285 1.00 0.25 H new ATOM 260 N MET A 21 -0.092 -2.859 11.105 1.00 0.24 N ATOM 261 CA MET A 21 -0.644 -2.681 9.729 1.00 0.21 C ATOM 262 C MET A 21 -2.014 -3.354 9.615 1.00 0.15 C ATOM 263 O MET A 21 -2.452 -4.023 10.532 1.00 0.20 O ATOM 264 CB MET A 21 0.279 -3.376 8.706 1.00 0.21 C ATOM 265 CG MET A 21 1.717 -3.500 9.237 1.00 0.21 C ATOM 266 SD MET A 21 2.966 -4.299 8.183 1.00 0.37 S ATOM 267 CE MET A 21 2.179 -4.076 6.567 1.00 1.34 C ATOM 0 H MET A 21 -0.420 -3.693 11.592 1.00 0.24 H new ATOM 0 HA MET A 21 -0.721 -1.611 9.534 1.00 0.21 H new ATOM 0 HB2 MET A 21 -0.112 -4.367 8.476 1.00 0.21 H new ATOM 0 HB3 MET A 21 0.282 -2.811 7.774 1.00 0.21 H new ATOM 0 HG2 MET A 21 2.072 -2.496 9.469 1.00 0.21 H new ATOM 0 HG3 MET A 21 1.677 -4.049 10.178 1.00 0.21 H new ATOM 0 HE1 MET A 21 2.850 -4.430 5.784 1.00 1.34 H new ATOM 0 HE2 MET A 21 1.250 -4.645 6.533 1.00 1.34 H new ATOM 0 HE3 MET A 21 1.963 -3.019 6.410 1.00 1.34 H new ATOM 277 N HIS A 22 -2.652 -3.169 8.480 1.00 0.16 N ATOM 278 CA HIS A 22 -3.997 -3.783 8.265 1.00 0.25 C ATOM 279 C HIS A 22 -3.995 -4.678 7.020 1.00 0.20 C ATOM 280 O HIS A 22 -4.857 -5.518 6.863 1.00 0.16 O ATOM 281 CB HIS A 22 -5.027 -2.667 8.059 1.00 0.40 C ATOM 282 CG HIS A 22 -5.000 -2.218 6.599 1.00 1.02 C ATOM 283 ND1 HIS A 22 -5.795 -2.623 5.697 1.00 1.90 N ATOM 284 CD2 HIS A 22 -4.158 -1.328 5.958 1.00 2.14 C ATOM 285 CE1 HIS A 22 -5.522 -2.074 4.575 1.00 2.85 C ATOM 286 NE2 HIS A 22 -4.498 -1.240 4.661 1.00 3.04 N ATOM 0 H HIS A 22 -2.297 -2.620 7.697 1.00 0.16 H new ATOM 0 HA HIS A 22 -4.246 -4.387 9.137 1.00 0.25 H new ATOM 0 HB2 HIS A 22 -6.023 -3.022 8.324 1.00 0.40 H new ATOM 0 HB3 HIS A 22 -4.804 -1.825 8.715 1.00 0.40 H new ATOM 0 HD2 HIS A 22 -3.350 -0.786 6.428 1.00 2.14 H new ATOM 0 HE1 HIS A 22 -6.065 -2.269 3.662 1.00 2.85 H new ATOM 0 HE2 HIS A 22 -4.074 -0.673 3.927 1.00 3.04 H new ATOM 294 N ILE A 23 -3.034 -4.461 6.154 1.00 0.32 N ATOM 295 CA ILE A 23 -2.941 -5.280 4.904 1.00 0.31 C ATOM 296 C ILE A 23 -4.210 -5.182 4.058 1.00 0.26 C ATOM 297 O ILE A 23 -5.311 -5.271 4.565 1.00 0.22 O ATOM 298 CB ILE A 23 -2.722 -6.748 5.294 1.00 0.33 C ATOM 299 CG1 ILE A 23 -1.545 -6.861 6.260 1.00 0.68 C ATOM 300 CG2 ILE A 23 -2.399 -7.558 4.027 1.00 0.35 C ATOM 301 CD1 ILE A 23 -1.419 -8.310 6.735 1.00 0.80 C ATOM 0 H ILE A 23 -2.309 -3.751 6.259 1.00 0.32 H new ATOM 0 HA ILE A 23 -2.110 -4.897 4.311 1.00 0.31 H new ATOM 0 HB ILE A 23 -3.623 -7.131 5.773 1.00 0.33 H new ATOM 0 HG12 ILE A 23 -0.625 -6.546 5.768 1.00 0.68 H new ATOM 0 HG13 ILE A 23 -1.694 -6.198 7.112 1.00 0.68 H new ATOM 0 HG21 ILE A 23 -2.242 -8.603 4.294 1.00 0.35 H new ATOM 0 HG22 ILE A 23 -3.230 -7.484 3.326 1.00 0.35 H new ATOM 0 HG23 ILE A 23 -1.496 -7.162 3.562 1.00 0.35 H new ATOM 0 HD11 ILE A 23 -0.580 -8.395 7.425 1.00 0.80 H new ATOM 0 HD12 ILE A 23 -2.337 -8.608 7.242 1.00 0.80 H new ATOM 0 HD13 ILE A 23 -1.251 -8.961 5.877 1.00 0.80 H new ATOM 313 N GLU A 24 -4.024 -4.999 2.775 1.00 0.43 N ATOM 314 CA GLU A 24 -5.199 -4.889 1.868 1.00 0.55 C ATOM 315 C GLU A 24 -6.123 -6.096 2.019 1.00 0.42 C ATOM 316 O GLU A 24 -6.047 -7.040 1.258 1.00 1.96 O ATOM 317 CB GLU A 24 -4.696 -4.833 0.420 1.00 0.73 C ATOM 318 CG GLU A 24 -5.812 -4.281 -0.472 1.00 0.86 C ATOM 319 CD GLU A 24 -5.753 -4.958 -1.843 1.00 1.26 C ATOM 320 OE1 GLU A 24 -4.701 -4.857 -2.453 1.00 2.18 O ATOM 321 OE2 GLU A 24 -6.768 -5.532 -2.208 1.00 0.82 O ATOM 0 H GLU A 24 -3.114 -4.922 2.322 1.00 0.43 H new ATOM 0 HA GLU A 24 -5.757 -3.988 2.125 1.00 0.55 H new ATOM 0 HB2 GLU A 24 -3.811 -4.200 0.352 1.00 0.73 H new ATOM 0 HB3 GLU A 24 -4.402 -5.828 0.084 1.00 0.73 H new ATOM 0 HG2 GLU A 24 -6.783 -4.458 -0.009 1.00 0.86 H new ATOM 0 HG3 GLU A 24 -5.703 -3.202 -0.583 1.00 0.86 H new ATOM 328 N SER A 25 -6.984 -6.038 2.994 1.00 1.79 N ATOM 329 CA SER A 25 -7.917 -7.171 3.207 1.00 1.89 C ATOM 330 C SER A 25 -9.102 -6.741 4.065 1.00 1.77 C ATOM 331 O SER A 25 -9.043 -5.747 4.758 1.00 2.16 O ATOM 332 CB SER A 25 -7.156 -8.287 3.930 1.00 2.60 C ATOM 333 OG SER A 25 -6.027 -7.629 4.483 1.00 4.15 O ATOM 0 H SER A 25 -7.080 -5.260 3.647 1.00 1.79 H new ATOM 0 HA SER A 25 -8.294 -7.514 2.244 1.00 1.89 H new ATOM 0 HB2 SER A 25 -7.767 -8.750 4.705 1.00 2.60 H new ATOM 0 HB3 SER A 25 -6.859 -9.079 3.242 1.00 2.60 H new ATOM 0 HG SER A 25 -6.295 -6.749 4.822 1.00 4.15 H new ATOM 339 N LEU A 26 -10.156 -7.506 4.005 1.00 2.15 N ATOM 340 CA LEU A 26 -11.353 -7.158 4.809 1.00 2.74 C ATOM 341 C LEU A 26 -11.030 -7.147 6.305 1.00 2.81 C ATOM 342 O LEU A 26 -11.805 -6.660 7.102 1.00 4.68 O ATOM 343 CB LEU A 26 -12.440 -8.209 4.532 1.00 3.70 C ATOM 344 CG LEU A 26 -13.818 -7.516 4.444 1.00 4.48 C ATOM 345 CD1 LEU A 26 -13.968 -6.790 3.095 1.00 4.85 C ATOM 346 CD2 LEU A 26 -14.938 -8.559 4.551 1.00 5.47 C ATOM 0 H LEU A 26 -10.238 -8.350 3.438 1.00 2.15 H new ATOM 0 HA LEU A 26 -11.693 -6.161 4.530 1.00 2.74 H new ATOM 0 HB2 LEU A 26 -12.225 -8.733 3.601 1.00 3.70 H new ATOM 0 HB3 LEU A 26 -12.448 -8.957 5.325 1.00 3.70 H new ATOM 0 HG LEU A 26 -13.888 -6.799 5.262 1.00 4.48 H new ATOM 0 HD11 LEU A 26 -14.944 -6.307 3.048 1.00 4.85 H new ATOM 0 HD12 LEU A 26 -13.186 -6.037 2.998 1.00 4.85 H new ATOM 0 HD13 LEU A 26 -13.881 -7.511 2.282 1.00 4.85 H new ATOM 0 HD21 LEU A 26 -15.906 -8.061 4.488 1.00 5.47 H new ATOM 0 HD22 LEU A 26 -14.845 -9.277 3.736 1.00 5.47 H new ATOM 0 HD23 LEU A 26 -14.860 -9.081 5.505 1.00 5.47 H new ATOM 358 N ASP A 27 -9.889 -7.677 6.656 1.00 1.30 N ATOM 359 CA ASP A 27 -9.501 -7.703 8.097 1.00 1.20 C ATOM 360 C ASP A 27 -7.983 -7.668 8.243 1.00 1.28 C ATOM 361 O ASP A 27 -7.340 -6.714 7.856 1.00 1.54 O ATOM 362 CB ASP A 27 -10.018 -9.006 8.720 1.00 1.43 C ATOM 363 CG ASP A 27 -11.548 -8.986 8.736 1.00 1.76 C ATOM 364 OD1 ASP A 27 -12.101 -9.136 7.659 1.00 1.83 O ATOM 365 OD2 ASP A 27 -12.076 -8.822 9.823 1.00 1.96 O ATOM 0 H ASP A 27 -9.213 -8.090 6.013 1.00 1.30 H new ATOM 0 HA ASP A 27 -9.929 -6.833 8.595 1.00 1.20 H new ATOM 0 HB2 ASP A 27 -9.660 -9.863 8.149 1.00 1.43 H new ATOM 0 HB3 ASP A 27 -9.634 -9.115 9.734 1.00 1.43 H new ATOM 370 N SER A 28 -7.446 -8.719 8.800 1.00 1.17 N ATOM 371 CA SER A 28 -5.968 -8.793 8.993 1.00 1.28 C ATOM 372 C SER A 28 -5.406 -7.573 9.728 1.00 1.61 C ATOM 373 O SER A 28 -5.451 -6.464 9.234 1.00 3.30 O ATOM 374 CB SER A 28 -5.309 -8.883 7.610 1.00 1.12 C ATOM 375 OG SER A 28 -5.194 -10.280 7.372 1.00 1.74 O ATOM 0 H SER A 28 -7.967 -9.531 9.131 1.00 1.17 H new ATOM 0 HA SER A 28 -5.752 -9.669 9.605 1.00 1.28 H new ATOM 0 HB2 SER A 28 -5.916 -8.397 6.846 1.00 1.12 H new ATOM 0 HB3 SER A 28 -4.334 -8.395 7.600 1.00 1.12 H new ATOM 0 HG SER A 28 -4.779 -10.430 6.497 1.00 1.74 H new ATOM 381 N TYR A 29 -4.877 -7.818 10.897 1.00 0.23 N ATOM 382 CA TYR A 29 -4.290 -6.716 11.710 1.00 0.26 C ATOM 383 C TYR A 29 -3.077 -7.254 12.461 1.00 0.34 C ATOM 384 O TYR A 29 -3.225 -8.084 13.338 1.00 0.59 O ATOM 385 CB TYR A 29 -5.317 -6.257 12.759 1.00 0.25 C ATOM 386 CG TYR A 29 -6.524 -5.600 12.083 1.00 0.24 C ATOM 387 CD1 TYR A 29 -6.374 -4.446 11.343 1.00 0.27 C ATOM 388 CD2 TYR A 29 -7.788 -6.138 12.231 1.00 0.31 C ATOM 389 CE1 TYR A 29 -7.468 -3.838 10.762 1.00 0.33 C ATOM 390 CE2 TYR A 29 -8.881 -5.530 11.648 1.00 0.34 C ATOM 391 CZ TYR A 29 -8.728 -4.375 10.910 1.00 0.34 C ATOM 392 OH TYR A 29 -9.820 -3.762 10.329 1.00 0.41 O ATOM 0 H TYR A 29 -4.827 -8.742 11.326 1.00 0.23 H new ATOM 0 HA TYR A 29 -4.013 -5.890 11.055 1.00 0.26 H new ATOM 0 HB2 TYR A 29 -5.646 -7.111 13.351 1.00 0.25 H new ATOM 0 HB3 TYR A 29 -4.851 -5.552 13.447 1.00 0.25 H new ATOM 0 HD1 TYR A 29 -5.392 -4.014 11.217 1.00 0.27 H new ATOM 0 HD2 TYR A 29 -7.922 -7.041 12.807 1.00 0.31 H new ATOM 0 HE1 TYR A 29 -7.335 -2.934 10.187 1.00 0.33 H new ATOM 0 HE2 TYR A 29 -9.863 -5.962 11.771 1.00 0.34 H new ATOM 0 HH TYR A 29 -10.630 -4.275 10.533 1.00 0.41 H new ATOM 402 N THR A 30 -1.898 -6.796 12.127 1.00 0.14 N ATOM 403 CA THR A 30 -0.718 -7.332 12.864 1.00 0.21 C ATOM 404 C THR A 30 0.475 -6.388 12.830 1.00 0.19 C ATOM 405 O THR A 30 0.470 -5.384 12.146 1.00 0.14 O ATOM 406 CB THR A 30 -0.308 -8.642 12.188 1.00 0.24 C ATOM 407 OG1 THR A 30 0.623 -9.248 13.068 1.00 0.28 O ATOM 408 CG2 THR A 30 0.493 -8.360 10.909 1.00 0.20 C ATOM 0 H THR A 30 -1.705 -6.102 11.405 1.00 0.14 H new ATOM 0 HA THR A 30 -1.002 -7.467 13.908 1.00 0.21 H new ATOM 0 HB THR A 30 -1.193 -9.237 11.965 1.00 0.24 H new ATOM 0 HG1 THR A 30 0.925 -10.100 12.689 1.00 0.28 H new ATOM 0 HG21 THR A 30 0.776 -9.303 10.442 1.00 0.20 H new ATOM 0 HG22 THR A 30 -0.119 -7.781 10.217 1.00 0.20 H new ATOM 0 HG23 THR A 30 1.391 -7.795 11.159 1.00 0.20 H new ATOM 416 N CYS A 31 1.482 -6.756 13.575 1.00 0.24 N ATOM 417 CA CYS A 31 2.714 -5.933 13.641 1.00 0.23 C ATOM 418 C CYS A 31 3.867 -6.656 12.929 1.00 0.21 C ATOM 419 O CYS A 31 4.287 -7.719 13.345 1.00 0.27 O ATOM 420 CB CYS A 31 3.070 -5.751 15.122 1.00 0.22 C ATOM 421 SG CYS A 31 4.078 -7.037 15.906 1.00 0.24 S ATOM 0 H CYS A 31 1.500 -7.602 14.145 1.00 0.24 H new ATOM 0 HA CYS A 31 2.553 -4.970 13.156 1.00 0.23 H new ATOM 0 HB2 CYS A 31 3.595 -4.802 15.227 1.00 0.22 H new ATOM 0 HB3 CYS A 31 2.140 -5.665 15.683 1.00 0.22 H new ATOM 426 N ASN A 32 4.341 -6.086 11.855 1.00 0.25 N ATOM 427 CA ASN A 32 5.463 -6.737 11.117 1.00 0.24 C ATOM 428 C ASN A 32 6.645 -6.986 12.056 1.00 0.28 C ATOM 429 O ASN A 32 7.037 -6.114 12.801 1.00 0.45 O ATOM 430 CB ASN A 32 5.899 -5.795 9.994 1.00 0.26 C ATOM 431 CG ASN A 32 6.556 -6.609 8.874 1.00 0.54 C ATOM 432 OD1 ASN A 32 7.736 -6.893 8.913 1.00 0.86 O ATOM 433 ND2 ASN A 32 5.831 -7.010 7.865 1.00 0.79 N ATOM 0 H ASN A 32 4.005 -5.208 11.459 1.00 0.25 H new ATOM 0 HA ASN A 32 5.134 -7.695 10.714 1.00 0.24 H new ATOM 0 HB2 ASN A 32 5.038 -5.251 9.606 1.00 0.26 H new ATOM 0 HB3 ASN A 32 6.599 -5.053 10.378 1.00 0.26 H new ATOM 0 HD21 ASN A 32 6.256 -7.558 7.117 1.00 0.79 H new ATOM 0 HD22 ASN A 32 4.839 -6.776 7.825 1.00 0.79 H new ATOM 440 N CYS A 33 7.210 -8.165 11.988 1.00 0.13 N ATOM 441 CA CYS A 33 8.360 -8.470 12.881 1.00 0.18 C ATOM 442 C CYS A 33 9.542 -7.521 12.663 1.00 0.31 C ATOM 443 O CYS A 33 9.337 -6.405 12.227 1.00 0.45 O ATOM 444 CB CYS A 33 8.759 -9.927 12.673 1.00 0.10 C ATOM 445 SG CYS A 33 8.451 -11.008 14.079 1.00 0.29 S ATOM 0 H CYS A 33 6.927 -8.918 11.361 1.00 0.13 H new ATOM 0 HA CYS A 33 8.053 -8.316 13.916 1.00 0.18 H new ATOM 0 HB2 CYS A 33 8.219 -10.316 11.810 1.00 0.10 H new ATOM 0 HB3 CYS A 33 9.821 -9.966 12.429 1.00 0.10 H new ATOM 450 N VAL A 34 10.761 -7.951 12.963 1.00 0.31 N ATOM 451 CA VAL A 34 11.895 -7.004 12.749 1.00 0.48 C ATOM 452 C VAL A 34 13.182 -7.654 12.246 1.00 0.44 C ATOM 453 O VAL A 34 13.257 -8.844 12.002 1.00 0.28 O ATOM 454 CB VAL A 34 12.190 -6.334 14.090 1.00 0.68 C ATOM 455 CG1 VAL A 34 11.693 -4.892 14.053 1.00 0.97 C ATOM 456 CG2 VAL A 34 11.468 -7.086 15.211 1.00 0.74 C ATOM 0 H VAL A 34 11.001 -8.872 13.328 1.00 0.31 H new ATOM 0 HA VAL A 34 11.585 -6.306 11.972 1.00 0.48 H new ATOM 0 HB VAL A 34 13.264 -6.351 14.274 1.00 0.68 H new ATOM 0 HG11 VAL A 34 11.902 -4.411 15.008 1.00 0.97 H new ATOM 0 HG12 VAL A 34 12.203 -4.352 13.255 1.00 0.97 H new ATOM 0 HG13 VAL A 34 10.619 -4.882 13.869 1.00 0.97 H new ATOM 0 HG21 VAL A 34 11.680 -6.606 16.166 1.00 0.74 H new ATOM 0 HG22 VAL A 34 10.394 -7.069 15.027 1.00 0.74 H new ATOM 0 HG23 VAL A 34 11.815 -8.119 15.239 1.00 0.74 H new ATOM 466 N ILE A 35 14.191 -6.822 12.167 1.00 0.58 N ATOM 467 CA ILE A 35 15.508 -7.256 11.699 1.00 0.59 C ATOM 468 C ILE A 35 16.245 -7.944 12.820 1.00 0.54 C ATOM 469 O ILE A 35 16.665 -7.321 13.775 1.00 0.73 O ATOM 470 CB ILE A 35 16.278 -6.000 11.275 1.00 0.72 C ATOM 471 CG1 ILE A 35 15.958 -5.658 9.825 1.00 0.66 C ATOM 472 CG2 ILE A 35 17.779 -6.266 11.385 1.00 1.01 C ATOM 473 CD1 ILE A 35 16.101 -4.149 9.623 1.00 3.01 C ATOM 0 H ILE A 35 14.137 -5.835 12.419 1.00 0.58 H new ATOM 0 HA ILE A 35 15.412 -7.953 10.867 1.00 0.59 H new ATOM 0 HB ILE A 35 15.988 -5.173 11.923 1.00 0.72 H new ATOM 0 HG12 ILE A 35 16.632 -6.192 9.155 1.00 0.66 H new ATOM 0 HG13 ILE A 35 14.945 -5.976 9.579 1.00 0.66 H new ATOM 0 HG21 ILE A 35 18.329 -5.375 11.084 1.00 1.01 H new ATOM 0 HG22 ILE A 35 18.030 -6.517 12.416 1.00 1.01 H new ATOM 0 HG23 ILE A 35 18.050 -7.097 10.734 1.00 1.01 H new ATOM 0 HD11 ILE A 35 15.873 -3.897 8.587 1.00 3.01 H new ATOM 0 HD12 ILE A 35 15.409 -3.626 10.284 1.00 3.01 H new ATOM 0 HD13 ILE A 35 17.122 -3.846 9.854 1.00 3.01 H new ATOM 485 N GLY A 36 16.338 -9.222 12.689 1.00 0.36 N ATOM 486 CA GLY A 36 17.039 -10.017 13.717 1.00 0.28 C ATOM 487 C GLY A 36 16.135 -11.066 14.288 1.00 0.16 C ATOM 488 O GLY A 36 16.599 -12.021 14.878 1.00 0.14 O ATOM 0 H GLY A 36 15.957 -9.758 11.909 1.00 0.36 H new ATOM 0 HA2 GLY A 36 17.920 -10.488 13.281 1.00 0.28 H new ATOM 0 HA3 GLY A 36 17.390 -9.361 14.513 1.00 0.28 H new ATOM 492 N TYR A 37 14.866 -10.887 14.117 1.00 0.13 N ATOM 493 CA TYR A 37 13.979 -11.902 14.670 1.00 0.19 C ATOM 494 C TYR A 37 12.652 -12.082 13.969 1.00 0.19 C ATOM 495 O TYR A 37 12.058 -11.142 13.431 1.00 0.16 O ATOM 496 CB TYR A 37 13.829 -11.690 16.125 1.00 0.34 C ATOM 497 CG TYR A 37 13.569 -10.283 16.612 1.00 0.41 C ATOM 498 CD1 TYR A 37 13.956 -9.136 15.945 1.00 0.40 C ATOM 499 CD2 TYR A 37 13.215 -10.191 17.917 1.00 0.56 C ATOM 500 CE1 TYR A 37 14.024 -7.948 16.611 1.00 0.55 C ATOM 501 CE2 TYR A 37 13.288 -9.028 18.590 1.00 0.71 C ATOM 502 CZ TYR A 37 13.689 -7.874 17.952 1.00 0.72 C ATOM 503 OH TYR A 37 13.773 -6.679 18.641 1.00 0.92 O ATOM 0 H TYR A 37 14.424 -10.105 13.633 1.00 0.13 H new ATOM 0 HA TYR A 37 14.470 -12.857 14.483 1.00 0.19 H new ATOM 0 HB2 TYR A 37 13.010 -12.321 16.472 1.00 0.34 H new ATOM 0 HB3 TYR A 37 14.736 -12.050 16.611 1.00 0.34 H new ATOM 0 HD1 TYR A 37 14.205 -9.181 14.895 1.00 0.40 H new ATOM 0 HD2 TYR A 37 12.865 -11.074 18.430 1.00 0.56 H new ATOM 0 HE1 TYR A 37 14.342 -7.058 16.088 1.00 0.55 H new ATOM 0 HE2 TYR A 37 13.030 -8.999 19.638 1.00 0.71 H new ATOM 0 HH TYR A 37 13.111 -6.671 19.364 1.00 0.92 H new ATOM 513 N SER A 38 12.191 -13.314 14.057 1.00 0.24 N ATOM 514 CA SER A 38 10.892 -13.663 13.406 1.00 0.27 C ATOM 515 C SER A 38 10.204 -14.875 14.052 1.00 0.29 C ATOM 516 O SER A 38 10.530 -15.276 15.159 1.00 0.25 O ATOM 517 CB SER A 38 11.165 -13.976 11.928 1.00 0.27 C ATOM 518 OG SER A 38 11.607 -15.323 11.933 1.00 2.66 O ATOM 0 H SER A 38 12.655 -14.079 14.546 1.00 0.24 H new ATOM 0 HA SER A 38 10.221 -12.812 13.525 1.00 0.27 H new ATOM 0 HB2 SER A 38 10.267 -13.854 11.323 1.00 0.27 H new ATOM 0 HB3 SER A 38 11.922 -13.310 11.513 1.00 0.27 H new ATOM 0 HG SER A 38 10.950 -15.884 11.470 1.00 2.66 H new ATOM 524 N GLY A 39 9.264 -15.430 13.329 1.00 0.35 N ATOM 525 CA GLY A 39 8.510 -16.614 13.841 1.00 0.38 C ATOM 526 C GLY A 39 7.041 -16.212 13.965 1.00 0.44 C ATOM 527 O GLY A 39 6.450 -15.748 13.011 1.00 0.86 O ATOM 0 H GLY A 39 8.985 -15.112 12.401 1.00 0.35 H new ATOM 0 HA2 GLY A 39 8.619 -17.460 13.162 1.00 0.38 H new ATOM 0 HA3 GLY A 39 8.903 -16.929 14.808 1.00 0.38 H new ATOM 531 N ASP A 40 6.470 -16.394 15.124 1.00 0.28 N ATOM 532 CA ASP A 40 5.045 -16.007 15.278 1.00 0.27 C ATOM 533 C ASP A 40 4.984 -14.484 15.425 1.00 0.23 C ATOM 534 O ASP A 40 4.051 -13.836 14.991 1.00 0.32 O ATOM 535 CB ASP A 40 4.476 -16.688 16.531 1.00 0.27 C ATOM 536 CG ASP A 40 5.531 -17.618 17.129 1.00 1.58 C ATOM 537 OD1 ASP A 40 5.747 -18.654 16.523 1.00 2.38 O ATOM 538 OD2 ASP A 40 6.062 -17.242 18.162 1.00 2.22 O ATOM 0 H ASP A 40 6.918 -16.785 15.952 1.00 0.28 H new ATOM 0 HA ASP A 40 4.458 -16.317 14.414 1.00 0.27 H new ATOM 0 HB2 ASP A 40 4.181 -15.937 17.264 1.00 0.27 H new ATOM 0 HB3 ASP A 40 3.580 -17.254 16.275 1.00 0.27 H new ATOM 543 N ARG A 41 6.012 -13.963 16.045 1.00 0.26 N ATOM 544 CA ARG A 41 6.132 -12.495 16.279 1.00 0.36 C ATOM 545 C ARG A 41 7.545 -12.216 16.807 1.00 0.29 C ATOM 546 O ARG A 41 7.739 -11.562 17.812 1.00 0.39 O ATOM 547 CB ARG A 41 5.068 -12.002 17.297 1.00 0.54 C ATOM 548 CG ARG A 41 4.560 -13.156 18.158 1.00 0.35 C ATOM 549 CD ARG A 41 3.885 -12.591 19.408 1.00 0.60 C ATOM 550 NE ARG A 41 3.394 -13.727 20.235 1.00 0.74 N ATOM 551 CZ ARG A 41 2.150 -13.745 20.630 1.00 0.55 C ATOM 552 NH1 ARG A 41 1.217 -14.054 19.767 1.00 0.63 N ATOM 553 NH2 ARG A 41 1.883 -13.458 21.874 1.00 0.79 N ATOM 0 H ARG A 41 6.793 -14.510 16.408 1.00 0.26 H new ATOM 0 HA ARG A 41 5.960 -11.958 15.346 1.00 0.36 H new ATOM 0 HB2 ARG A 41 5.499 -11.230 17.934 1.00 0.54 H new ATOM 0 HB3 ARG A 41 4.233 -11.546 16.764 1.00 0.54 H new ATOM 0 HG2 ARG A 41 3.854 -13.764 17.592 1.00 0.35 H new ATOM 0 HG3 ARG A 41 5.388 -13.807 18.440 1.00 0.35 H new ATOM 0 HD2 ARG A 41 4.589 -11.985 19.978 1.00 0.60 H new ATOM 0 HD3 ARG A 41 3.057 -11.940 19.129 1.00 0.60 H new ATOM 0 HE ARG A 41 4.025 -14.486 20.491 1.00 0.74 H new ATOM 0 HH11 ARG A 41 1.467 -14.276 18.803 1.00 0.63 H new ATOM 0 HH12 ARG A 41 0.239 -14.073 20.058 1.00 0.63 H new ATOM 0 HH21 ARG A 41 2.640 -13.225 22.517 1.00 0.79 H new ATOM 0 HH22 ARG A 41 0.918 -13.466 22.203 1.00 0.79 H new ATOM 567 N CYS A 42 8.515 -12.744 16.100 1.00 0.19 N ATOM 568 CA CYS A 42 9.927 -12.546 16.510 1.00 0.25 C ATOM 569 C CYS A 42 10.162 -13.159 17.865 1.00 0.40 C ATOM 570 O CYS A 42 11.173 -12.909 18.490 1.00 0.63 O ATOM 571 CB CYS A 42 10.278 -11.070 16.492 1.00 0.27 C ATOM 572 SG CYS A 42 9.102 -9.959 15.687 1.00 0.28 S ATOM 0 H CYS A 42 8.383 -13.303 15.257 1.00 0.19 H new ATOM 0 HA CYS A 42 10.583 -13.048 15.799 1.00 0.25 H new ATOM 0 HB2 CYS A 42 10.406 -10.739 17.523 1.00 0.27 H new ATOM 0 HB3 CYS A 42 11.243 -10.957 15.999 1.00 0.27 H new ATOM 577 N GLN A 43 9.207 -13.953 18.309 1.00 0.33 N ATOM 578 CA GLN A 43 9.397 -14.588 19.625 1.00 0.49 C ATOM 579 C GLN A 43 10.763 -15.216 19.531 1.00 0.52 C ATOM 580 O GLN A 43 11.481 -15.338 20.502 1.00 0.67 O ATOM 581 CB GLN A 43 8.333 -15.665 19.851 1.00 0.47 C ATOM 582 CG GLN A 43 8.391 -16.106 21.313 1.00 0.86 C ATOM 583 CD GLN A 43 8.187 -17.618 21.394 1.00 1.01 C ATOM 584 OE1 GLN A 43 9.116 -18.371 21.607 1.00 2.53 O ATOM 585 NE2 GLN A 43 6.986 -18.103 21.231 1.00 1.10 N ATOM 0 H GLN A 43 8.338 -14.173 17.823 1.00 0.33 H new ATOM 0 HA GLN A 43 9.312 -13.883 20.452 1.00 0.49 H new ATOM 0 HB2 GLN A 43 7.343 -15.276 19.612 1.00 0.47 H new ATOM 0 HB3 GLN A 43 8.509 -16.515 19.192 1.00 0.47 H new ATOM 0 HG2 GLN A 43 9.352 -15.834 21.749 1.00 0.86 H new ATOM 0 HG3 GLN A 43 7.622 -15.592 21.890 1.00 0.86 H new ATOM 0 HE21 GLN A 43 6.202 -17.475 21.052 1.00 1.10 H new ATOM 0 HE22 GLN A 43 6.831 -19.110 21.283 1.00 1.10 H new ATOM 594 N THR A 44 11.080 -15.619 18.317 1.00 0.45 N ATOM 595 CA THR A 44 12.390 -16.232 18.079 1.00 0.56 C ATOM 596 C THR A 44 13.304 -15.036 17.962 1.00 0.56 C ATOM 597 O THR A 44 13.708 -14.626 16.876 1.00 0.48 O ATOM 598 CB THR A 44 12.383 -17.014 16.763 1.00 0.51 C ATOM 599 OG1 THR A 44 11.152 -17.712 16.741 1.00 0.52 O ATOM 600 CG2 THR A 44 13.453 -18.109 16.799 1.00 0.68 C ATOM 0 H THR A 44 10.477 -15.541 17.498 1.00 0.45 H new ATOM 0 HA THR A 44 12.684 -16.935 18.858 1.00 0.56 H new ATOM 0 HB THR A 44 12.544 -16.339 15.923 1.00 0.51 H new ATOM 0 HG1 THR A 44 10.480 -17.175 16.272 1.00 0.52 H new ATOM 0 HG21 THR A 44 13.441 -18.660 15.859 1.00 0.68 H new ATOM 0 HG22 THR A 44 14.434 -17.655 16.941 1.00 0.68 H new ATOM 0 HG23 THR A 44 13.247 -18.792 17.623 1.00 0.68 H new ATOM 608 N ARG A 45 13.510 -14.453 19.108 1.00 0.65 N ATOM 609 CA ARG A 45 14.368 -13.260 19.215 1.00 0.66 C ATOM 610 C ARG A 45 15.824 -13.617 19.367 1.00 0.70 C ATOM 611 O ARG A 45 16.215 -14.286 20.302 1.00 0.80 O ATOM 612 CB ARG A 45 13.884 -12.474 20.453 1.00 0.80 C ATOM 613 CG ARG A 45 14.826 -11.319 20.765 1.00 0.86 C ATOM 614 CD ARG A 45 14.179 -10.462 21.858 1.00 1.06 C ATOM 615 NE ARG A 45 14.945 -9.199 22.028 1.00 1.21 N ATOM 616 CZ ARG A 45 14.427 -8.244 22.748 1.00 2.12 C ATOM 617 NH1 ARG A 45 14.210 -8.463 24.019 1.00 2.42 N ATOM 618 NH2 ARG A 45 14.131 -7.108 22.177 1.00 2.93 N ATOM 0 H ARG A 45 13.107 -14.767 19.991 1.00 0.65 H new ATOM 0 HA ARG A 45 14.290 -12.669 18.302 1.00 0.66 H new ATOM 0 HB2 ARG A 45 12.879 -12.091 20.276 1.00 0.80 H new ATOM 0 HB3 ARG A 45 13.824 -13.142 21.312 1.00 0.80 H new ATOM 0 HG2 ARG A 45 15.793 -11.695 21.098 1.00 0.86 H new ATOM 0 HG3 ARG A 45 15.007 -10.723 19.871 1.00 0.86 H new ATOM 0 HD2 ARG A 45 13.146 -10.238 21.593 1.00 1.06 H new ATOM 0 HD3 ARG A 45 14.155 -11.013 22.798 1.00 1.06 H new ATOM 0 HE ARG A 45 15.858 -9.082 21.589 1.00 1.21 H new ATOM 0 HH11 ARG A 45 14.445 -9.367 24.428 1.00 2.42 H new ATOM 0 HH12 ARG A 45 13.805 -7.730 24.601 1.00 2.42 H new ATOM 0 HH21 ARG A 45 14.306 -6.977 21.181 1.00 2.93 H new ATOM 0 HH22 ARG A 45 13.725 -6.351 22.727 1.00 2.93 H new ATOM 632 N ASP A 46 16.604 -13.165 18.426 1.00 0.62 N ATOM 633 CA ASP A 46 18.039 -13.470 18.505 1.00 0.69 C ATOM 634 C ASP A 46 18.692 -12.514 19.496 1.00 0.76 C ATOM 635 O ASP A 46 19.767 -11.990 19.282 1.00 0.81 O ATOM 636 CB ASP A 46 18.673 -13.313 17.117 1.00 0.63 C ATOM 637 CG ASP A 46 18.643 -14.655 16.387 1.00 0.76 C ATOM 638 OD1 ASP A 46 17.548 -15.178 16.258 1.00 0.63 O ATOM 639 OD2 ASP A 46 19.716 -15.080 15.992 1.00 1.52 O ATOM 0 H ASP A 46 16.308 -12.609 17.624 1.00 0.62 H new ATOM 0 HA ASP A 46 18.187 -14.496 18.842 1.00 0.69 H new ATOM 0 HB2 ASP A 46 18.132 -12.562 16.541 1.00 0.63 H new ATOM 0 HB3 ASP A 46 19.701 -12.962 17.213 1.00 0.63 H new ATOM 644 N LEU A 47 17.998 -12.325 20.573 1.00 0.76 N ATOM 645 CA LEU A 47 18.483 -11.423 21.649 1.00 0.82 C ATOM 646 C LEU A 47 19.002 -10.102 21.134 1.00 0.70 C ATOM 647 O LEU A 47 19.049 -9.834 19.949 1.00 0.94 O ATOM 648 CB LEU A 47 19.620 -12.122 22.410 1.00 0.97 C ATOM 649 CG LEU A 47 19.144 -13.479 22.940 1.00 1.12 C ATOM 650 CD1 LEU A 47 20.342 -14.427 23.027 1.00 1.11 C ATOM 651 CD2 LEU A 47 18.549 -13.295 24.336 1.00 0.92 C ATOM 0 H LEU A 47 17.097 -12.765 20.760 1.00 0.76 H new ATOM 0 HA LEU A 47 17.629 -11.212 22.292 1.00 0.82 H new ATOM 0 HB2 LEU A 47 20.477 -12.261 21.751 1.00 0.97 H new ATOM 0 HB3 LEU A 47 19.952 -11.496 23.238 1.00 0.97 H new ATOM 0 HG LEU A 47 18.389 -13.893 22.271 1.00 1.12 H new ATOM 0 HD11 LEU A 47 20.013 -15.396 23.403 1.00 1.11 H new ATOM 0 HD12 LEU A 47 20.780 -14.552 22.037 1.00 1.11 H new ATOM 0 HD13 LEU A 47 21.088 -14.009 23.703 1.00 1.11 H new ATOM 0 HD21 LEU A 47 18.209 -14.258 24.717 1.00 0.92 H new ATOM 0 HD22 LEU A 47 19.308 -12.888 25.004 1.00 0.92 H new ATOM 0 HD23 LEU A 47 17.705 -12.607 24.284 1.00 0.92 H new ATOM 663 N ARG A 48 19.377 -9.310 22.088 1.00 0.40 N ATOM 664 CA ARG A 48 19.908 -7.973 21.803 1.00 0.28 C ATOM 665 C ARG A 48 20.876 -7.945 20.640 1.00 0.36 C ATOM 666 O ARG A 48 22.029 -8.316 20.751 1.00 0.54 O ATOM 667 CB ARG A 48 20.560 -7.461 23.082 1.00 0.49 C ATOM 668 CG ARG A 48 19.429 -7.224 24.100 1.00 0.93 C ATOM 669 CD ARG A 48 19.087 -5.735 24.190 1.00 1.83 C ATOM 670 NE ARG A 48 19.918 -5.088 25.247 1.00 2.81 N ATOM 671 CZ ARG A 48 19.830 -3.794 25.426 1.00 4.83 C ATOM 672 NH1 ARG A 48 18.930 -3.126 24.758 1.00 5.84 N ATOM 673 NH2 ARG A 48 20.639 -3.213 26.274 1.00 5.89 N ATOM 0 H ARG A 48 19.334 -9.547 23.079 1.00 0.40 H new ATOM 0 HA ARG A 48 19.088 -7.325 21.495 1.00 0.28 H new ATOM 0 HB2 ARG A 48 21.278 -8.186 23.465 1.00 0.49 H new ATOM 0 HB3 ARG A 48 21.108 -6.538 22.893 1.00 0.49 H new ATOM 0 HG2 ARG A 48 18.544 -7.789 23.806 1.00 0.93 H new ATOM 0 HG3 ARG A 48 19.732 -7.593 25.080 1.00 0.93 H new ATOM 0 HD2 ARG A 48 19.265 -5.253 23.229 1.00 1.83 H new ATOM 0 HD3 ARG A 48 18.029 -5.609 24.419 1.00 1.83 H new ATOM 0 HE ARG A 48 20.547 -5.647 25.823 1.00 2.81 H new ATOM 0 HH11 ARG A 48 18.310 -3.613 24.110 1.00 5.84 H new ATOM 0 HH12 ARG A 48 18.846 -2.117 24.884 1.00 5.84 H new ATOM 0 HH21 ARG A 48 21.326 -3.767 26.785 1.00 5.89 H new ATOM 0 HH22 ARG A 48 20.583 -2.206 26.424 1.00 5.89 H new ATOM 687 N TRP A 49 20.357 -7.488 19.540 1.00 0.65 N ATOM 688 CA TRP A 49 21.170 -7.397 18.318 1.00 0.91 C ATOM 689 C TRP A 49 20.488 -6.461 17.313 1.00 1.36 C ATOM 690 O TRP A 49 19.750 -6.900 16.471 1.00 3.19 O ATOM 691 CB TRP A 49 21.372 -8.848 17.786 1.00 0.50 C ATOM 692 CG TRP A 49 20.587 -9.187 16.500 1.00 0.37 C ATOM 693 CD1 TRP A 49 19.611 -10.129 16.400 1.00 0.59 C ATOM 694 CD2 TRP A 49 20.917 -8.757 15.279 1.00 0.33 C ATOM 695 NE1 TRP A 49 19.429 -10.235 15.082 1.00 0.75 N ATOM 696 CE2 TRP A 49 20.193 -9.419 14.314 1.00 0.49 C ATOM 697 CE3 TRP A 49 21.799 -7.761 14.916 1.00 0.59 C ATOM 698 CZ2 TRP A 49 20.361 -9.093 12.979 1.00 0.45 C ATOM 699 CZ3 TRP A 49 21.966 -7.434 13.588 1.00 0.60 C ATOM 700 CH2 TRP A 49 21.248 -8.098 12.618 1.00 0.27 C ATOM 0 H TRP A 49 19.392 -7.172 19.442 1.00 0.65 H new ATOM 0 HA TRP A 49 22.153 -6.964 18.506 1.00 0.91 H new ATOM 0 HB2 TRP A 49 22.434 -9.005 17.597 1.00 0.50 H new ATOM 0 HB3 TRP A 49 21.080 -9.549 18.568 1.00 0.50 H new ATOM 0 HD1 TRP A 49 19.107 -10.661 17.193 1.00 0.59 H new ATOM 0 HE1 TRP A 49 18.758 -10.888 14.678 1.00 0.75 H new ATOM 0 HE3 TRP A 49 22.360 -7.236 15.675 1.00 0.59 H new ATOM 0 HZ2 TRP A 49 19.799 -9.617 12.220 1.00 0.45 H new ATOM 0 HZ3 TRP A 49 22.661 -6.656 13.307 1.00 0.60 H new ATOM 0 HH2 TRP A 49 21.378 -7.841 11.577 1.00 0.27 H new