USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 279 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 29 TYR OH : rot 180:sc= 0.749 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 158:sc= 0.834 (180deg=0) USER MOD Set 2.1: A 1 GLY N :NH3+ -168:sc= 1.03 (180deg=0) USER MOD Set 2.2: A 5 ASN : amide:sc= 1.13 K(o=2.2,f=-5.1!) USER MOD Single : A 9 ASN : amide:sc= -0.463 K(o=-0.46,f=-0.99) USER MOD Single : A 16 HIS : no HD1:sc= -0.252 K(o=-0.25,f=-2.5!) USER MOD Single : A 17 ASN : amide:sc= -2.12! C(o=-2.1!,f=-3.4!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0913) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.247 -2.294 6.758 1.00 2.06 N ATOM 2 CA GLY A 1 5.036 -1.801 6.060 1.00 1.45 C ATOM 3 C GLY A 1 4.239 -2.927 5.429 1.00 1.17 C ATOM 4 O GLY A 1 4.721 -4.058 5.336 1.00 1.78 O ATOM 0 H1 GLY A 1 6.647 -1.531 7.340 1.00 2.06 H new ATOM 0 H2 GLY A 1 5.993 -3.097 7.368 1.00 2.06 H new ATOM 0 H3 GLY A 1 6.951 -2.600 6.057 1.00 2.06 H new ATOM 0 HA2 GLY A 1 4.405 -1.264 6.768 1.00 1.45 H new ATOM 0 HA3 GLY A 1 5.328 -1.089 5.289 1.00 1.45 H new ATOM 10 N PHE A 2 3.027 -2.615 4.983 1.00 0.87 N ATOM 11 CA PHE A 2 2.148 -3.595 4.365 1.00 0.62 C ATOM 12 C PHE A 2 2.523 -3.786 2.903 1.00 0.61 C ATOM 13 O PHE A 2 1.769 -3.430 2.002 1.00 1.03 O ATOM 14 CB PHE A 2 0.684 -3.157 4.473 1.00 0.60 C ATOM 15 CG PHE A 2 0.221 -2.906 5.882 1.00 0.69 C ATOM 16 CD1 PHE A 2 0.010 -3.963 6.752 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.001 -1.616 6.335 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.415 -3.738 8.047 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.427 -1.387 7.629 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.631 -2.439 8.486 1.00 1.06 C ATOM 0 H PHE A 2 2.629 -1.678 5.040 1.00 0.87 H new ATOM 0 HA PHE A 2 2.267 -4.541 4.893 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.544 -2.248 3.888 1.00 0.60 H new ATOM 0 HB3 PHE A 2 0.052 -3.924 4.026 1.00 0.60 H new ATOM 0 HD1 PHE A 2 0.180 -4.975 6.414 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.161 -0.781 5.670 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.579 -4.570 8.716 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.600 -0.376 7.967 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.959 -2.257 9.499 1.00 1.06 H new ATOM 30 N GLY A 3 3.708 -4.319 2.680 1.00 0.70 N ATOM 31 CA GLY A 3 4.201 -4.511 1.330 1.00 0.68 C ATOM 32 C GLY A 3 5.157 -3.407 0.934 1.00 0.62 C ATOM 33 O GLY A 3 6.129 -3.632 0.217 1.00 0.93 O ATOM 0 H GLY A 3 4.346 -4.626 3.414 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.705 -5.475 1.258 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.362 -4.536 0.634 1.00 0.68 H new ATOM 37 N CYS A 4 4.872 -2.213 1.423 1.00 0.67 N ATOM 38 CA CYS A 4 5.714 -1.054 1.185 1.00 0.67 C ATOM 39 C CYS A 4 6.904 -1.067 2.131 1.00 0.63 C ATOM 40 O CYS A 4 6.788 -0.673 3.295 1.00 0.99 O ATOM 41 CB CYS A 4 4.889 0.210 1.392 1.00 0.92 C ATOM 42 SG CYS A 4 3.296 0.171 0.519 1.00 1.42 S ATOM 0 H CYS A 4 4.051 -2.020 1.996 1.00 0.67 H new ATOM 0 HA CYS A 4 6.090 -1.080 0.162 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.709 0.349 2.458 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.463 1.071 1.051 1.00 0.92 H new ATOM 47 N ASN A 5 8.042 -1.539 1.644 1.00 0.63 N ATOM 48 CA ASN A 5 9.226 -1.677 2.483 1.00 0.68 C ATOM 49 C ASN A 5 10.484 -1.282 1.727 1.00 0.67 C ATOM 50 O ASN A 5 11.516 -1.949 1.827 1.00 0.87 O ATOM 51 CB ASN A 5 9.360 -3.116 2.995 1.00 0.85 C ATOM 52 CG ASN A 5 8.301 -3.484 4.019 1.00 1.03 C ATOM 53 OD1 ASN A 5 8.457 -3.235 5.214 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.222 -4.097 3.564 1.00 0.92 N ATOM 0 H ASN A 5 8.172 -1.832 0.676 1.00 0.63 H new ATOM 0 HA ASN A 5 9.108 -1.005 3.333 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.296 -3.803 2.151 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.347 -3.247 3.438 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.485 -4.380 4.210 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.126 -4.287 2.567 1.00 0.92 H new ATOM 61 N GLY A 6 10.405 -0.207 0.961 1.00 0.64 N ATOM 62 CA GLY A 6 11.560 0.246 0.223 1.00 0.77 C ATOM 63 C GLY A 6 11.195 1.118 -0.950 1.00 0.55 C ATOM 64 O GLY A 6 10.038 1.162 -1.345 1.00 0.55 O ATOM 0 H GLY A 6 9.564 0.358 0.838 1.00 0.64 H new ATOM 0 HA2 GLY A 6 12.219 0.800 0.891 1.00 0.77 H new ATOM 0 HA3 GLY A 6 12.121 -0.618 -0.133 1.00 0.77 H new ATOM 68 N PRO A 7 12.175 1.829 -1.524 1.00 0.72 N ATOM 69 CA PRO A 7 11.976 2.588 -2.760 1.00 0.81 C ATOM 70 C PRO A 7 11.972 1.652 -3.959 1.00 0.78 C ATOM 71 O PRO A 7 11.388 1.941 -4.999 1.00 0.97 O ATOM 72 CB PRO A 7 13.197 3.504 -2.799 1.00 1.07 C ATOM 73 CG PRO A 7 14.257 2.713 -2.116 1.00 1.06 C ATOM 74 CD PRO A 7 13.556 1.962 -1.016 1.00 1.03 C ATOM 0 HA PRO A 7 11.030 3.129 -2.791 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.479 3.751 -3.822 1.00 1.07 H new ATOM 0 HB3 PRO A 7 13.007 4.446 -2.285 1.00 1.07 H new ATOM 0 HG2 PRO A 7 14.743 2.028 -2.810 1.00 1.06 H new ATOM 0 HG3 PRO A 7 15.034 3.363 -1.713 1.00 1.06 H new ATOM 0 HD2 PRO A 7 14.014 0.989 -0.837 1.00 1.03 H new ATOM 0 HD3 PRO A 7 13.587 2.508 -0.073 1.00 1.03 H new ATOM 82 N TRP A 8 12.662 0.534 -3.791 1.00 0.77 N ATOM 83 CA TRP A 8 12.695 -0.524 -4.788 1.00 0.98 C ATOM 84 C TRP A 8 11.831 -1.700 -4.338 1.00 0.88 C ATOM 85 O TRP A 8 11.503 -2.586 -5.125 1.00 1.10 O ATOM 86 CB TRP A 8 14.137 -0.998 -4.997 1.00 1.25 C ATOM 87 CG TRP A 8 14.699 -1.720 -3.805 1.00 1.34 C ATOM 88 CD1 TRP A 8 15.118 -1.167 -2.630 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.900 -3.132 -3.677 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.556 -2.147 -1.777 1.00 1.96 N ATOM 91 CE2 TRP A 8 15.437 -3.363 -2.397 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.673 -4.224 -4.518 1.00 2.70 C ATOM 93 CZ2 TRP A 8 15.751 -4.638 -1.941 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.988 -5.489 -4.064 1.00 3.69 C ATOM 95 CH2 TRP A 8 15.520 -5.688 -2.785 1.00 4.12 C ATOM 0 H TRP A 8 13.216 0.335 -2.958 1.00 0.77 H new ATOM 0 HA TRP A 8 12.303 -0.133 -5.727 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.174 -1.657 -5.864 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.767 -0.138 -5.223 1.00 1.25 H new ATOM 0 HD1 TRP A 8 15.106 -0.111 -2.405 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.913 -1.995 -0.834 1.00 1.96 H new ATOM 0 HE3 TRP A 8 14.259 -4.081 -5.505 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 16.163 -4.793 -0.955 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 14.821 -6.340 -4.707 1.00 3.69 H new ATOM 0 HH2 TRP A 8 15.753 -6.691 -2.458 1.00 4.12 H new ATOM 106 N ASN A 9 11.469 -1.698 -3.060 1.00 0.66 N ATOM 107 CA ASN A 9 10.732 -2.810 -2.468 1.00 0.70 C ATOM 108 C ASN A 9 9.294 -2.390 -2.191 1.00 0.61 C ATOM 109 O ASN A 9 8.814 -2.452 -1.056 1.00 0.83 O ATOM 110 CB ASN A 9 11.414 -3.269 -1.173 1.00 0.88 C ATOM 111 CG ASN A 9 10.925 -4.626 -0.693 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.540 -5.487 -1.489 1.00 1.60 O ATOM 113 ND2 ASN A 9 10.951 -4.833 0.614 1.00 1.30 N ATOM 0 H ASN A 9 11.674 -0.937 -2.412 1.00 0.66 H new ATOM 0 HA ASN A 9 10.726 -3.644 -3.169 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.491 -3.313 -1.332 1.00 0.88 H new ATOM 0 HB3 ASN A 9 11.237 -2.528 -0.393 1.00 0.88 H new ATOM 0 HD21 ASN A 9 10.646 -5.729 0.995 1.00 1.30 H new ATOM 0 HD22 ASN A 9 11.276 -4.097 1.241 1.00 1.30 H new ATOM 120 N GLU A 10 8.624 -1.931 -3.234 1.00 0.63 N ATOM 121 CA GLU A 10 7.247 -1.482 -3.126 1.00 0.64 C ATOM 122 C GLU A 10 6.289 -2.561 -3.613 1.00 0.55 C ATOM 123 O GLU A 10 6.338 -2.964 -4.777 1.00 1.21 O ATOM 124 CB GLU A 10 7.045 -0.224 -3.964 1.00 0.89 C ATOM 125 CG GLU A 10 7.983 0.914 -3.609 1.00 0.69 C ATOM 126 CD GLU A 10 7.883 2.059 -4.598 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.560 2.012 -5.648 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.143 3.028 -4.322 1.00 1.55 O ATOM 0 H GLU A 10 9.016 -1.859 -4.173 1.00 0.63 H new ATOM 0 HA GLU A 10 7.040 -1.268 -2.078 1.00 0.64 H new ATOM 0 HB2 GLU A 10 7.179 -0.476 -5.016 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.016 0.117 -3.846 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.750 1.278 -2.608 1.00 0.69 H new ATOM 0 HG3 GLU A 10 9.008 0.545 -3.584 1.00 0.69 H new ATOM 135 N ASP A 11 5.431 -3.037 -2.726 1.00 0.55 N ATOM 136 CA ASP A 11 4.374 -3.956 -3.119 1.00 0.50 C ATOM 137 C ASP A 11 3.018 -3.325 -2.848 1.00 0.53 C ATOM 138 O ASP A 11 2.558 -3.269 -1.707 1.00 1.03 O ATOM 139 CB ASP A 11 4.488 -5.292 -2.386 1.00 0.65 C ATOM 140 CG ASP A 11 3.461 -6.294 -2.878 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.757 -7.034 -3.843 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.356 -6.353 -2.305 1.00 1.49 O ATOM 0 H ASP A 11 5.445 -2.804 -1.733 1.00 0.55 H new ATOM 0 HA ASP A 11 4.479 -4.154 -4.186 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.489 -5.699 -2.526 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.356 -5.132 -1.316 1.00 0.65 H new ATOM 147 N ASP A 12 2.387 -2.844 -3.908 1.00 0.60 N ATOM 148 CA ASP A 12 1.127 -2.127 -3.790 1.00 0.64 C ATOM 149 C ASP A 12 -0.029 -3.094 -3.604 1.00 0.51 C ATOM 150 O ASP A 12 -1.131 -2.690 -3.244 1.00 0.51 O ATOM 151 CB ASP A 12 0.872 -1.260 -5.028 1.00 0.85 C ATOM 152 CG ASP A 12 1.954 -0.227 -5.266 1.00 1.58 C ATOM 153 OD1 ASP A 12 2.720 -0.377 -6.247 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.041 0.745 -4.487 1.00 1.76 O ATOM 0 H ASP A 12 2.729 -2.938 -4.864 1.00 0.60 H new ATOM 0 HA ASP A 12 1.197 -1.482 -2.914 1.00 0.64 H new ATOM 0 HB2 ASP A 12 0.794 -1.903 -5.904 1.00 0.85 H new ATOM 0 HB3 ASP A 12 -0.087 -0.754 -4.918 1.00 0.85 H new ATOM 159 N LEU A 13 0.223 -4.375 -3.847 1.00 0.47 N ATOM 160 CA LEU A 13 -0.819 -5.380 -3.753 1.00 0.44 C ATOM 161 C LEU A 13 -1.192 -5.608 -2.293 1.00 0.34 C ATOM 162 O LEU A 13 -2.359 -5.526 -1.923 1.00 0.31 O ATOM 163 CB LEU A 13 -0.347 -6.691 -4.382 1.00 0.52 C ATOM 164 CG LEU A 13 -1.420 -7.489 -5.139 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.699 -7.613 -4.330 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.708 -6.848 -6.488 1.00 0.98 C ATOM 0 H LEU A 13 1.139 -4.738 -4.110 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.697 -5.027 -4.294 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.469 -6.470 -5.070 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.063 -7.324 -3.595 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.030 -8.494 -5.301 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.434 -8.183 -4.897 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.488 -8.126 -3.392 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.094 -6.619 -4.120 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.470 -7.426 -7.010 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.065 -5.829 -6.338 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.795 -6.829 -7.084 1.00 0.98 H new ATOM 178 N ARG A 14 -0.191 -5.892 -1.470 1.00 0.35 N ATOM 179 CA ARG A 14 -0.398 -6.085 -0.043 1.00 0.36 C ATOM 180 C ARG A 14 -1.025 -4.851 0.592 1.00 0.33 C ATOM 181 O ARG A 14 -1.894 -4.963 1.460 1.00 0.37 O ATOM 182 CB ARG A 14 0.930 -6.421 0.628 1.00 0.46 C ATOM 183 CG ARG A 14 1.108 -7.897 0.952 1.00 0.77 C ATOM 184 CD ARG A 14 0.676 -8.815 -0.186 1.00 1.03 C ATOM 185 NE ARG A 14 1.514 -8.678 -1.374 1.00 1.93 N ATOM 186 CZ ARG A 14 1.792 -9.683 -2.203 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.288 -10.891 -1.978 1.00 3.20 N ATOM 188 NH2 ARG A 14 2.564 -9.475 -3.262 1.00 4.04 N ATOM 0 H ARG A 14 0.778 -5.994 -1.770 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.089 -6.916 0.100 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.744 -6.102 -0.023 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.015 -5.845 1.550 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.155 -8.088 1.187 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.532 -8.139 1.845 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.706 -9.849 0.157 1.00 1.03 H new ATOM 0 HD3 ARG A 14 -0.359 -8.596 -0.450 1.00 1.03 H new ATOM 0 HE ARG A 14 1.909 -7.761 -1.581 1.00 1.93 H new ATOM 0 HH11 ARG A 14 0.687 -11.050 -1.169 1.00 3.20 H new ATOM 0 HH12 ARG A 14 1.502 -11.659 -2.614 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.944 -8.546 -3.441 1.00 4.04 H new ATOM 0 HH22 ARG A 14 2.777 -10.244 -3.897 1.00 4.04 H new ATOM 202 N CYS A 15 -0.601 -3.676 0.149 1.00 0.34 N ATOM 203 CA CYS A 15 -1.193 -2.431 0.621 1.00 0.37 C ATOM 204 C CYS A 15 -2.647 -2.343 0.163 1.00 0.27 C ATOM 205 O CYS A 15 -3.540 -1.988 0.938 1.00 0.28 O ATOM 206 CB CYS A 15 -0.397 -1.228 0.111 1.00 0.50 C ATOM 207 SG CYS A 15 -0.961 0.362 0.794 1.00 1.47 S ATOM 0 H CYS A 15 0.148 -3.558 -0.534 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.164 -2.419 1.711 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.655 -1.368 0.359 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.466 -1.192 -0.976 1.00 0.50 H new ATOM 212 N HIS A 16 -2.877 -2.690 -1.102 1.00 0.26 N ATOM 213 CA HIS A 16 -4.223 -2.782 -1.653 1.00 0.25 C ATOM 214 C HIS A 16 -5.087 -3.706 -0.805 1.00 0.23 C ATOM 215 O HIS A 16 -6.211 -3.361 -0.448 1.00 0.26 O ATOM 216 CB HIS A 16 -4.164 -3.285 -3.105 1.00 0.33 C ATOM 217 CG HIS A 16 -5.483 -3.738 -3.661 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.520 -2.878 -3.944 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.937 -4.979 -3.955 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.556 -3.570 -4.377 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.229 -4.844 -4.396 1.00 0.75 N ATOM 0 H HIS A 16 -2.138 -2.914 -1.769 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.673 -1.789 -1.642 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.772 -2.488 -3.737 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.457 -4.113 -3.161 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.385 -5.903 -3.860 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.512 -3.160 -4.667 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.837 -5.608 -4.691 1.00 0.75 H new ATOM 230 N ASN A 17 -4.547 -4.873 -0.489 1.00 0.26 N ATOM 231 CA ASN A 17 -5.256 -5.870 0.298 1.00 0.34 C ATOM 232 C ASN A 17 -5.574 -5.342 1.690 1.00 0.34 C ATOM 233 O ASN A 17 -6.669 -5.557 2.211 1.00 0.42 O ATOM 234 CB ASN A 17 -4.434 -7.155 0.386 1.00 0.43 C ATOM 235 CG ASN A 17 -4.290 -7.841 -0.960 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.168 -7.739 -1.817 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.186 -8.546 -1.154 1.00 0.58 N ATOM 0 H ASN A 17 -3.608 -5.155 -0.770 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.200 -6.091 -0.200 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.445 -6.924 0.781 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.907 -7.839 1.091 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.039 -9.030 -2.040 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.483 -8.605 -0.418 1.00 0.58 H new ATOM 244 N HIS A 18 -4.617 -4.639 2.281 1.00 0.32 N ATOM 245 CA HIS A 18 -4.810 -4.020 3.587 1.00 0.37 C ATOM 246 C HIS A 18 -5.940 -2.989 3.544 1.00 0.34 C ATOM 247 O HIS A 18 -6.835 -2.998 4.390 1.00 0.44 O ATOM 248 CB HIS A 18 -3.504 -3.359 4.056 1.00 0.42 C ATOM 249 CG HIS A 18 -3.661 -2.446 5.236 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.891 -2.889 6.521 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.632 -1.099 5.305 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.997 -1.849 7.329 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.841 -0.751 6.615 1.00 0.71 N ATOM 0 H HIS A 18 -3.695 -4.482 1.875 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.089 -4.799 4.296 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.786 -4.139 4.309 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.080 -2.792 3.227 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.473 -0.420 4.480 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.180 -1.891 8.393 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.871 0.202 6.978 1.00 0.71 H new ATOM 262 N CYS A 19 -5.900 -2.107 2.558 1.00 0.25 N ATOM 263 CA CYS A 19 -6.855 -1.010 2.484 1.00 0.25 C ATOM 264 C CYS A 19 -8.228 -1.460 1.984 1.00 0.21 C ATOM 265 O CYS A 19 -9.240 -0.878 2.363 1.00 0.28 O ATOM 266 CB CYS A 19 -6.310 0.109 1.603 1.00 0.33 C ATOM 267 SG CYS A 19 -4.792 0.884 2.250 1.00 0.56 S ATOM 0 H CYS A 19 -5.219 -2.128 1.799 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.992 -0.637 3.499 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.107 -0.290 0.609 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.077 0.875 1.489 1.00 0.33 H new ATOM 272 N LYS A 20 -8.276 -2.500 1.150 1.00 0.29 N ATOM 273 CA LYS A 20 -9.560 -3.002 0.655 1.00 0.44 C ATOM 274 C LYS A 20 -10.290 -3.753 1.764 1.00 0.48 C ATOM 275 O LYS A 20 -11.483 -4.044 1.658 1.00 0.60 O ATOM 276 CB LYS A 20 -9.382 -3.918 -0.564 1.00 0.67 C ATOM 277 CG LYS A 20 -8.787 -5.275 -0.229 1.00 0.82 C ATOM 278 CD LYS A 20 -8.794 -6.207 -1.430 1.00 1.10 C ATOM 279 CE LYS A 20 -8.330 -7.607 -1.052 1.00 1.58 C ATOM 280 NZ LYS A 20 -8.392 -8.544 -2.203 1.00 2.10 N ATOM 0 H LYS A 20 -7.458 -3.004 0.808 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.152 -2.142 0.343 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.351 -4.064 -1.041 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.740 -3.420 -1.291 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.764 -5.146 0.125 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.351 -5.728 0.586 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.799 -6.256 -1.848 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.145 -5.805 -2.208 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -7.308 -7.561 -0.677 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -8.950 -7.988 -0.241 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.068 -9.485 -1.902 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.372 -8.609 -2.546 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -7.780 -8.195 -2.968 1.00 2.10 H new ATOM 294 N SER A 21 -9.556 -4.080 2.821 1.00 0.48 N ATOM 295 CA SER A 21 -10.135 -4.691 4.003 1.00 0.62 C ATOM 296 C SER A 21 -10.918 -3.646 4.789 1.00 0.57 C ATOM 297 O SER A 21 -11.871 -3.963 5.503 1.00 0.76 O ATOM 298 CB SER A 21 -9.027 -5.297 4.867 1.00 0.77 C ATOM 299 OG SER A 21 -9.541 -5.910 6.038 1.00 1.53 O ATOM 0 H SER A 21 -8.549 -3.929 2.879 1.00 0.48 H new ATOM 0 HA SER A 21 -10.818 -5.487 3.705 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.475 -6.035 4.284 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.319 -4.517 5.147 1.00 0.77 H new ATOM 0 HG SER A 21 -8.803 -6.286 6.561 1.00 1.53 H new ATOM 305 N ILE A 22 -10.515 -2.392 4.629 1.00 0.42 N ATOM 306 CA ILE A 22 -11.186 -1.281 5.275 1.00 0.45 C ATOM 307 C ILE A 22 -12.286 -0.753 4.363 1.00 0.38 C ATOM 308 O ILE A 22 -12.020 -0.300 3.247 1.00 0.37 O ATOM 309 CB ILE A 22 -10.194 -0.147 5.614 1.00 0.50 C ATOM 310 CG1 ILE A 22 -9.010 -0.697 6.419 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.900 0.957 6.390 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.933 0.329 6.706 1.00 0.68 C ATOM 0 H ILE A 22 -9.719 -2.122 4.051 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.620 -1.637 6.209 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.813 0.273 4.683 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.380 -1.095 7.364 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.568 -1.530 5.873 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -10.189 1.750 6.623 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.712 1.363 5.787 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -11.304 0.549 7.316 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -7.131 -0.136 7.279 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.534 0.710 5.766 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -8.358 1.152 7.280 1.00 0.68 H new ATOM 324 N LYS A 23 -13.521 -0.838 4.826 1.00 0.45 N ATOM 325 CA LYS A 23 -14.664 -0.459 4.015 1.00 0.46 C ATOM 326 C LYS A 23 -14.687 1.050 3.793 1.00 0.50 C ATOM 327 O LYS A 23 -14.593 1.834 4.744 1.00 0.60 O ATOM 328 CB LYS A 23 -15.957 -0.924 4.682 1.00 0.59 C ATOM 329 CG LYS A 23 -17.073 -1.237 3.698 1.00 0.77 C ATOM 330 CD LYS A 23 -18.311 -1.785 4.398 1.00 0.92 C ATOM 331 CE LYS A 23 -18.019 -3.079 5.149 1.00 1.64 C ATOM 332 NZ LYS A 23 -17.535 -4.159 4.250 1.00 2.51 N ATOM 0 H LYS A 23 -13.758 -1.167 5.762 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.579 -0.944 3.043 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.749 -1.813 5.277 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -16.298 -0.152 5.371 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.337 -0.333 3.149 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.719 -1.963 2.966 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.692 -1.039 5.096 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -19.095 -1.963 3.662 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -17.271 -2.888 5.919 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.923 -3.412 5.659 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -17.480 -5.053 4.779 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.194 -4.269 3.453 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -16.592 -3.912 3.888 1.00 2.51 H new ATOM 346 N GLY A 24 -14.801 1.444 2.535 1.00 0.50 N ATOM 347 CA GLY A 24 -14.785 2.850 2.184 1.00 0.59 C ATOM 348 C GLY A 24 -13.619 3.204 1.282 1.00 0.57 C ATOM 349 O GLY A 24 -13.612 4.258 0.641 1.00 0.79 O ATOM 0 H GLY A 24 -14.905 0.810 1.743 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.719 3.108 1.685 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.733 3.449 3.093 1.00 0.59 H new ATOM 353 N TYR A 25 -12.629 2.326 1.234 1.00 0.44 N ATOM 354 CA TYR A 25 -11.460 2.538 0.390 1.00 0.41 C ATOM 355 C TYR A 25 -11.427 1.505 -0.727 1.00 0.43 C ATOM 356 O TYR A 25 -11.766 0.340 -0.515 1.00 0.49 O ATOM 357 CB TYR A 25 -10.178 2.448 1.223 1.00 0.39 C ATOM 358 CG TYR A 25 -10.102 3.465 2.338 1.00 0.45 C ATOM 359 CD1 TYR A 25 -10.326 3.098 3.658 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.805 4.793 2.072 1.00 0.50 C ATOM 361 CE1 TYR A 25 -10.254 4.025 4.680 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.732 5.727 3.087 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.968 5.336 4.391 1.00 0.66 C ATOM 364 OH TYR A 25 -9.880 6.267 5.403 1.00 0.77 O ATOM 0 H TYR A 25 -12.610 1.458 1.770 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.524 3.534 -0.049 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.103 1.448 1.650 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.319 2.579 0.565 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -10.561 2.070 3.890 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.628 5.103 1.053 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -10.422 3.719 5.702 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.492 6.756 2.863 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.670 7.145 5.022 1.00 0.77 H new ATOM 374 N LYS A 26 -11.019 1.938 -1.913 1.00 0.48 N ATOM 375 CA LYS A 26 -10.969 1.065 -3.078 1.00 0.56 C ATOM 376 C LYS A 26 -9.716 0.208 -3.050 1.00 0.50 C ATOM 377 O LYS A 26 -9.649 -0.850 -3.679 1.00 0.63 O ATOM 378 CB LYS A 26 -10.994 1.879 -4.351 1.00 0.74 C ATOM 379 CG LYS A 26 -12.246 2.706 -4.500 1.00 0.77 C ATOM 380 CD LYS A 26 -12.113 3.632 -5.670 1.00 1.50 C ATOM 381 CE LYS A 26 -13.260 4.628 -5.740 1.00 1.98 C ATOM 382 NZ LYS A 26 -13.138 5.531 -6.916 1.00 2.51 N ATOM 0 H LYS A 26 -10.716 2.895 -2.094 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.845 0.416 -3.051 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -10.126 2.538 -4.371 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -10.905 1.208 -5.206 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -13.108 2.054 -4.638 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -12.423 3.280 -3.590 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -11.168 4.171 -5.600 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -12.081 3.050 -6.591 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -14.206 4.089 -5.792 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -13.281 5.222 -4.826 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -13.938 6.195 -6.928 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.247 6.064 -6.854 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.143 4.966 -7.789 1.00 2.51 H new ATOM 396 N GLY A 27 -8.719 0.685 -2.327 1.00 0.50 N ATOM 397 CA GLY A 27 -7.471 -0.024 -2.225 1.00 0.56 C ATOM 398 C GLY A 27 -6.389 0.840 -1.629 1.00 0.36 C ATOM 399 O GLY A 27 -6.683 1.848 -0.984 1.00 0.32 O ATOM 0 H GLY A 27 -8.756 1.560 -1.805 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.607 -0.914 -1.610 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.163 -0.364 -3.214 1.00 0.56 H new ATOM 403 N GLY A 28 -5.144 0.460 -1.855 1.00 0.38 N ATOM 404 CA GLY A 28 -4.031 1.173 -1.270 1.00 0.38 C ATOM 405 C GLY A 28 -2.775 1.022 -2.093 1.00 0.44 C ATOM 406 O GLY A 28 -2.675 0.102 -2.907 1.00 0.63 O ATOM 0 H GLY A 28 -4.883 -0.335 -2.437 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.283 2.230 -1.181 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.851 0.802 -0.261 1.00 0.38 H new ATOM 410 N TYR A 29 -1.821 1.914 -1.888 1.00 0.39 N ATOM 411 CA TYR A 29 -0.585 1.899 -2.654 1.00 0.44 C ATOM 412 C TYR A 29 0.532 2.554 -1.856 1.00 0.39 C ATOM 413 O TYR A 29 0.275 3.339 -0.936 1.00 0.42 O ATOM 414 CB TYR A 29 -0.778 2.618 -3.999 1.00 0.54 C ATOM 415 CG TYR A 29 -0.936 4.123 -3.898 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.905 4.678 -3.072 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.121 4.985 -4.622 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.057 6.047 -2.969 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.268 6.354 -4.527 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.214 6.885 -3.730 1.00 0.88 C ATOM 421 OH TYR A 29 -1.383 8.246 -3.594 1.00 1.08 O ATOM 0 H TYR A 29 -1.878 2.660 -1.195 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.310 0.864 -2.855 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.077 2.399 -4.638 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.659 2.206 -4.492 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.551 4.028 -2.500 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.640 4.577 -5.270 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -2.808 6.469 -2.317 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.380 7.004 -5.096 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.742 8.714 -4.169 1.00 1.08 H new ATOM 431 N CYS A 30 1.765 2.224 -2.202 1.00 0.40 N ATOM 432 CA CYS A 30 2.919 2.779 -1.520 1.00 0.40 C ATOM 433 C CYS A 30 3.167 4.203 -1.981 1.00 0.43 C ATOM 434 O CYS A 30 3.687 4.438 -3.074 1.00 0.55 O ATOM 435 CB CYS A 30 4.149 1.910 -1.770 1.00 0.52 C ATOM 436 SG CYS A 30 3.858 0.151 -1.428 1.00 1.10 S ATOM 0 H CYS A 30 1.992 1.573 -2.953 1.00 0.40 H new ATOM 0 HA CYS A 30 2.720 2.794 -0.448 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.463 2.025 -2.807 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.970 2.264 -1.147 1.00 0.52 H new ATOM 441 N ALA A 31 2.772 5.148 -1.149 1.00 0.44 N ATOM 442 CA ALA A 31 2.923 6.553 -1.461 1.00 0.60 C ATOM 443 C ALA A 31 3.875 7.210 -0.478 1.00 0.80 C ATOM 444 O ALA A 31 4.496 6.524 0.345 1.00 1.49 O ATOM 445 CB ALA A 31 1.569 7.246 -1.432 1.00 0.62 C ATOM 0 H ALA A 31 2.340 4.963 -0.244 1.00 0.44 H new ATOM 0 HA ALA A 31 3.340 6.647 -2.464 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.696 8.302 -1.668 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.909 6.786 -2.168 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.130 7.146 -0.439 1.00 0.62 H new ATOM 451 N LYS A 32 4.001 8.530 -0.580 1.00 0.79 N ATOM 452 CA LYS A 32 4.804 9.313 0.352 1.00 0.93 C ATOM 453 C LYS A 32 6.245 8.803 0.370 1.00 1.00 C ATOM 454 O LYS A 32 6.827 8.560 1.428 1.00 1.29 O ATOM 455 CB LYS A 32 4.186 9.241 1.751 1.00 1.00 C ATOM 456 CG LYS A 32 4.608 10.363 2.684 1.00 1.15 C ATOM 457 CD LYS A 32 4.197 11.722 2.141 1.00 1.55 C ATOM 458 CE LYS A 32 4.629 12.844 3.067 1.00 1.93 C ATOM 459 NZ LYS A 32 4.321 14.181 2.494 1.00 2.35 N ATOM 0 H LYS A 32 3.551 9.085 -1.308 1.00 0.79 H new ATOM 0 HA LYS A 32 4.817 10.353 0.027 1.00 0.93 H new ATOM 0 HB2 LYS A 32 3.100 9.253 1.656 1.00 1.00 H new ATOM 0 HB3 LYS A 32 4.455 8.287 2.205 1.00 1.00 H new ATOM 0 HG2 LYS A 32 4.158 10.211 3.665 1.00 1.15 H new ATOM 0 HG3 LYS A 32 5.689 10.336 2.821 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.640 11.871 1.156 1.00 1.55 H new ATOM 0 HD3 LYS A 32 3.115 11.751 2.012 1.00 1.55 H new ATOM 0 HE2 LYS A 32 4.127 12.736 4.028 1.00 1.93 H new ATOM 0 HE3 LYS A 32 5.700 12.767 3.256 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 4.631 14.922 3.155 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 4.820 14.294 1.589 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.296 14.264 2.337 1.00 2.35 H new ATOM 473 N GLY A 33 6.805 8.622 -0.817 1.00 1.08 N ATOM 474 CA GLY A 33 8.145 8.090 -0.935 1.00 1.17 C ATOM 475 C GLY A 33 8.133 6.638 -1.357 1.00 1.02 C ATOM 476 O GLY A 33 9.162 6.077 -1.733 1.00 1.14 O ATOM 0 H GLY A 33 6.351 8.836 -1.705 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.707 8.676 -1.662 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.661 8.188 0.020 1.00 1.17 H new ATOM 480 N GLY A 34 6.958 6.030 -1.298 1.00 0.87 N ATOM 481 CA GLY A 34 6.824 4.635 -1.654 1.00 0.80 C ATOM 482 C GLY A 34 6.940 3.734 -0.447 1.00 0.63 C ATOM 483 O GLY A 34 7.087 2.521 -0.573 1.00 0.76 O ATOM 0 H GLY A 34 6.091 6.482 -1.008 1.00 0.87 H new ATOM 0 HA2 GLY A 34 5.860 4.474 -2.136 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.592 4.370 -2.381 1.00 0.80 H new ATOM 487 N PHE A 35 6.865 4.328 0.735 1.00 0.52 N ATOM 488 CA PHE A 35 7.010 3.564 1.964 1.00 0.45 C ATOM 489 C PHE A 35 5.701 3.531 2.732 1.00 0.45 C ATOM 490 O PHE A 35 5.427 2.591 3.477 1.00 0.65 O ATOM 491 CB PHE A 35 8.091 4.173 2.861 1.00 0.53 C ATOM 492 CG PHE A 35 9.406 4.409 2.179 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.724 5.662 1.679 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.325 3.385 2.043 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.936 5.888 1.058 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.537 3.605 1.423 1.00 0.94 C ATOM 497 CZ PHE A 35 11.843 4.857 0.928 1.00 0.98 C ATOM 0 H PHE A 35 6.706 5.327 0.868 1.00 0.52 H new ATOM 0 HA PHE A 35 7.298 2.550 1.686 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.726 5.121 3.256 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.252 3.513 3.714 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.015 6.471 1.776 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.091 2.403 2.426 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.173 6.869 0.675 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.247 2.797 1.325 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.791 5.029 0.440 1.00 0.98 H new ATOM 507 N VAL A 36 4.894 4.560 2.546 1.00 0.41 N ATOM 508 CA VAL A 36 3.670 4.709 3.306 1.00 0.49 C ATOM 509 C VAL A 36 2.500 4.067 2.576 1.00 0.47 C ATOM 510 O VAL A 36 2.077 4.544 1.522 1.00 0.51 O ATOM 511 CB VAL A 36 3.366 6.197 3.580 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.086 6.360 4.388 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.538 6.852 4.297 1.00 0.73 C ATOM 0 H VAL A 36 5.067 5.306 1.872 1.00 0.41 H new ATOM 0 HA VAL A 36 3.810 4.202 4.261 1.00 0.49 H new ATOM 0 HB VAL A 36 3.219 6.694 2.621 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.900 7.419 4.564 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.250 5.931 3.835 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.191 5.846 5.343 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.310 7.901 4.484 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.714 6.344 5.245 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.431 6.780 3.676 1.00 0.73 H new ATOM 523 N CYS A 37 2.014 2.966 3.125 1.00 0.51 N ATOM 524 CA CYS A 37 0.828 2.307 2.603 1.00 0.56 C ATOM 525 C CYS A 37 -0.385 3.197 2.820 1.00 0.48 C ATOM 526 O CYS A 37 -0.898 3.303 3.937 1.00 0.62 O ATOM 527 CB CYS A 37 0.624 0.959 3.300 1.00 0.70 C ATOM 528 SG CYS A 37 -0.887 0.074 2.801 1.00 1.48 S ATOM 0 H CYS A 37 2.426 2.507 3.938 1.00 0.51 H new ATOM 0 HA CYS A 37 0.957 2.130 1.535 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.486 0.324 3.096 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.596 1.122 4.377 1.00 0.70 H new ATOM 533 N LYS A 38 -0.826 3.860 1.764 1.00 0.40 N ATOM 534 CA LYS A 38 -1.933 4.788 1.872 1.00 0.39 C ATOM 535 C LYS A 38 -3.179 4.198 1.247 1.00 0.35 C ATOM 536 O LYS A 38 -3.101 3.458 0.270 1.00 0.47 O ATOM 537 CB LYS A 38 -1.601 6.108 1.189 1.00 0.53 C ATOM 538 CG LYS A 38 -2.518 7.243 1.606 1.00 0.73 C ATOM 539 CD LYS A 38 -2.154 8.547 0.922 1.00 1.16 C ATOM 540 CE LYS A 38 -2.261 8.431 -0.587 1.00 1.28 C ATOM 541 NZ LYS A 38 -1.991 9.721 -1.270 1.00 1.56 N ATOM 0 H LYS A 38 -0.434 3.772 0.826 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.113 4.973 2.931 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.570 6.379 1.418 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.664 5.977 0.109 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.549 6.983 1.366 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.465 7.373 2.687 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -2.813 9.341 1.275 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.138 8.831 1.195 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.556 7.679 -0.943 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.259 8.083 -0.853 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -1.708 9.540 -2.254 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -2.851 10.306 -1.259 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -1.225 10.222 -0.776 1.00 1.56 H new ATOM 555 N CYS A 39 -4.320 4.553 1.799 1.00 0.28 N ATOM 556 CA CYS A 39 -5.591 4.036 1.325 1.00 0.29 C ATOM 557 C CYS A 39 -6.376 5.148 0.640 1.00 0.40 C ATOM 558 O CYS A 39 -6.349 6.297 1.086 1.00 0.59 O ATOM 559 CB CYS A 39 -6.396 3.468 2.497 1.00 0.39 C ATOM 560 SG CYS A 39 -5.475 2.290 3.546 1.00 0.54 S ATOM 0 H CYS A 39 -4.395 5.202 2.582 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.406 3.237 0.607 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.743 4.294 3.118 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.283 2.970 2.105 1.00 0.39 H new ATOM 565 N TYR A 40 -7.059 4.815 -0.447 1.00 0.39 N ATOM 566 CA TYR A 40 -7.851 5.796 -1.172 1.00 0.55 C ATOM 567 C TYR A 40 -9.294 5.320 -1.298 1.00 0.98 C ATOM 568 O TYR A 40 -9.509 4.141 -1.647 1.00 1.72 O ATOM 569 CB TYR A 40 -7.242 6.091 -2.555 1.00 0.63 C ATOM 570 CG TYR A 40 -7.240 4.917 -3.511 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.149 4.061 -3.574 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.320 4.664 -4.345 1.00 0.75 C ATOM 573 CE1 TYR A 40 -6.130 2.989 -4.437 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.311 3.590 -5.214 1.00 0.84 C ATOM 575 CZ TYR A 40 -7.257 2.768 -5.271 1.00 0.77 C ATOM 576 OH TYR A 40 -7.198 1.687 -6.125 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.211 6.128 -1.046 1.00 1.48 O ATOM 0 H TYR A 40 -7.080 3.876 -0.844 1.00 0.39 H new ATOM 0 HA TYR A 40 -7.844 6.728 -0.607 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -7.794 6.913 -3.012 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.216 6.433 -2.419 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.298 4.240 -2.933 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.180 5.316 -4.314 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -5.276 2.330 -4.479 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -9.163 3.412 -5.853 1.00 0.84 H new ATOM 0 HH TYR A 40 -8.027 1.636 -6.645 1.00 0.92 H new TER 587 TYR A 40