USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=10 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 30:sc= 1.06 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -159:sc= 1.24 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -146:sc= 1.24 (180deg=0.48) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.319 K(o=-0.32,f=-2.7!) USER MOD Single : A 16 HIS : no HD1:sc= -1.74! C(o=-1.7!,f=-2.9!) USER MOD Single : A 17 ASN : amide:sc= -1.79! C(o=-1.8!,f=-4.4!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0191 X(o=-0.019,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0734 (180deg=-0.403) USER MOD Single : A 21 SER OG : rot -94:sc= 1.29 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00188 (180deg=-0.0516) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= -0.068 (180deg=-0.414) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0304) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.026 -0.276 6.166 1.00 2.06 N ATOM 2 CA GLY A 1 4.573 -0.122 5.918 1.00 1.45 C ATOM 3 C GLY A 1 3.883 -1.457 5.729 1.00 1.17 C ATOM 4 O GLY A 1 4.482 -2.509 5.960 1.00 1.78 O ATOM 0 H1 GLY A 1 6.348 0.468 6.818 1.00 2.06 H new ATOM 0 H2 GLY A 1 6.209 -1.209 6.588 1.00 2.06 H new ATOM 0 H3 GLY A 1 6.542 -0.195 5.267 1.00 2.06 H new ATOM 0 HA2 GLY A 1 4.117 0.406 6.755 1.00 1.45 H new ATOM 0 HA3 GLY A 1 4.420 0.493 5.031 1.00 1.45 H new ATOM 10 N PHE A 2 2.630 -1.417 5.296 1.00 0.87 N ATOM 11 CA PHE A 2 1.837 -2.620 5.103 1.00 0.62 C ATOM 12 C PHE A 2 2.125 -3.228 3.736 1.00 0.61 C ATOM 13 O PHE A 2 1.261 -3.273 2.862 1.00 1.03 O ATOM 14 CB PHE A 2 0.345 -2.304 5.241 1.00 0.60 C ATOM 15 CG PHE A 2 -0.032 -1.748 6.587 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.378 -2.593 7.629 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.039 -0.380 6.808 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.723 -2.084 8.867 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.383 0.134 8.042 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.732 -0.723 9.072 1.00 1.06 C ATOM 0 H PHE A 2 2.138 -0.553 5.070 1.00 0.87 H new ATOM 0 HA PHE A 2 2.110 -3.343 5.871 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.061 -1.588 4.469 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.228 -3.213 5.059 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.378 -3.662 7.472 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.228 0.292 6.005 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.985 -2.754 9.673 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.380 1.202 8.204 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.011 -0.324 10.036 1.00 1.06 H new ATOM 30 N GLY A 3 3.354 -3.674 3.564 1.00 0.70 N ATOM 31 CA GLY A 3 3.782 -4.215 2.294 1.00 0.68 C ATOM 32 C GLY A 3 4.684 -3.249 1.570 1.00 0.62 C ATOM 33 O GLY A 3 5.352 -3.602 0.600 1.00 0.93 O ATOM 0 H GLY A 3 4.072 -3.671 4.289 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.307 -5.157 2.455 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.911 -4.436 1.677 1.00 0.68 H new ATOM 37 N CYS A 4 4.692 -2.023 2.057 1.00 0.67 N ATOM 38 CA CYS A 4 5.511 -0.972 1.492 1.00 0.67 C ATOM 39 C CYS A 4 6.731 -0.737 2.363 1.00 0.63 C ATOM 40 O CYS A 4 6.620 -0.216 3.473 1.00 0.99 O ATOM 41 CB CYS A 4 4.690 0.306 1.377 1.00 0.92 C ATOM 42 SG CYS A 4 3.127 0.089 0.472 1.00 1.42 S ATOM 0 H CYS A 4 4.130 -1.729 2.856 1.00 0.67 H new ATOM 0 HA CYS A 4 5.847 -1.271 0.499 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.472 0.679 2.378 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.287 1.068 0.876 1.00 0.92 H new ATOM 47 N ASN A 5 7.887 -1.156 1.883 1.00 0.63 N ATOM 48 CA ASN A 5 9.123 -0.992 2.632 1.00 0.68 C ATOM 49 C ASN A 5 10.116 -0.154 1.846 1.00 0.67 C ATOM 50 O ASN A 5 11.305 -0.129 2.158 1.00 0.87 O ATOM 51 CB ASN A 5 9.739 -2.354 2.966 1.00 0.85 C ATOM 52 CG ASN A 5 8.803 -3.234 3.769 1.00 1.03 C ATOM 53 OD1 ASN A 5 8.773 -3.174 4.997 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.034 -4.064 3.078 1.00 0.92 N ATOM 0 H ASN A 5 7.998 -1.613 0.978 1.00 0.63 H new ATOM 0 HA ASN A 5 8.887 -0.477 3.563 1.00 0.68 H new ATOM 0 HB2 ASN A 5 10.008 -2.864 2.041 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.662 -2.204 3.527 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.387 -4.684 3.565 1.00 0.92 H new ATOM 0 HD22 ASN A 5 8.090 -4.082 2.060 1.00 0.92 H new ATOM 61 N GLY A 6 9.626 0.532 0.825 1.00 0.64 N ATOM 62 CA GLY A 6 10.484 1.373 0.025 1.00 0.77 C ATOM 63 C GLY A 6 10.595 0.886 -1.397 1.00 0.55 C ATOM 64 O GLY A 6 10.072 -0.170 -1.724 1.00 0.55 O ATOM 0 H GLY A 6 8.647 0.520 0.538 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.097 2.392 0.029 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.477 1.407 0.474 1.00 0.77 H new ATOM 68 N PRO A 7 11.298 1.634 -2.253 1.00 0.72 N ATOM 69 CA PRO A 7 11.409 1.340 -3.692 1.00 0.81 C ATOM 70 C PRO A 7 11.915 -0.071 -3.985 1.00 0.78 C ATOM 71 O PRO A 7 11.624 -0.643 -5.037 1.00 0.97 O ATOM 72 CB PRO A 7 12.423 2.374 -4.200 1.00 1.07 C ATOM 73 CG PRO A 7 13.060 2.952 -2.980 1.00 1.06 C ATOM 74 CD PRO A 7 12.043 2.842 -1.887 1.00 1.03 C ATOM 0 HA PRO A 7 10.433 1.394 -4.175 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.167 1.908 -4.846 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.931 3.148 -4.788 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.970 2.410 -2.722 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.344 3.991 -3.144 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.511 2.746 -0.907 1.00 1.03 H new ATOM 0 HD3 PRO A 7 11.397 3.719 -1.847 1.00 1.03 H new ATOM 82 N TRP A 8 12.678 -0.620 -3.055 1.00 0.77 N ATOM 83 CA TRP A 8 13.249 -1.953 -3.216 1.00 0.98 C ATOM 84 C TRP A 8 12.228 -3.037 -2.866 1.00 0.88 C ATOM 85 O TRP A 8 12.338 -4.177 -3.320 1.00 1.10 O ATOM 86 CB TRP A 8 14.490 -2.108 -2.329 1.00 1.25 C ATOM 87 CG TRP A 8 14.179 -2.167 -0.859 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.691 -1.158 -0.079 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.338 -3.298 0.005 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.529 -1.595 1.211 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.924 -2.903 1.291 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.791 -4.608 -0.183 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.944 -3.769 2.379 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.813 -5.467 0.899 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.394 -5.044 2.167 1.00 4.12 C ATOM 0 H TRP A 8 12.919 -0.163 -2.175 1.00 0.77 H new ATOM 0 HA TRP A 8 13.533 -2.071 -4.262 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.020 -3.016 -2.616 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.165 -1.273 -2.515 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.465 -0.161 -0.427 1.00 1.33 H new ATOM 0 HE1 TRP A 8 13.172 -1.036 1.986 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.118 -4.942 -1.157 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.616 -3.447 3.356 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.159 -6.481 0.765 1.00 3.69 H new ATOM 0 HH2 TRP A 8 14.427 -5.738 2.994 1.00 4.12 H new ATOM 106 N ASN A 9 11.229 -2.671 -2.074 1.00 0.66 N ATOM 107 CA ASN A 9 10.287 -3.641 -1.532 1.00 0.70 C ATOM 108 C ASN A 9 8.961 -2.961 -1.206 1.00 0.61 C ATOM 109 O ASN A 9 8.565 -2.859 -0.046 1.00 0.83 O ATOM 110 CB ASN A 9 10.885 -4.285 -0.272 1.00 0.88 C ATOM 111 CG ASN A 9 10.090 -5.474 0.258 1.00 1.11 C ATOM 112 OD1 ASN A 9 8.877 -5.581 0.071 1.00 1.60 O ATOM 113 ND2 ASN A 9 10.775 -6.377 0.938 1.00 1.30 N ATOM 0 H ASN A 9 11.050 -1.707 -1.792 1.00 0.66 H new ATOM 0 HA ASN A 9 10.100 -4.417 -2.274 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.902 -4.611 -0.491 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.954 -3.530 0.511 1.00 0.88 H new ATOM 0 HD21 ASN A 9 10.300 -7.192 1.326 1.00 1.30 H new ATOM 0 HD22 ASN A 9 11.779 -6.259 1.075 1.00 1.30 H new ATOM 120 N GLU A 10 8.292 -2.462 -2.228 1.00 0.63 N ATOM 121 CA GLU A 10 6.980 -1.871 -2.049 1.00 0.64 C ATOM 122 C GLU A 10 5.948 -2.616 -2.881 1.00 0.55 C ATOM 123 O GLU A 10 5.770 -2.350 -4.070 1.00 1.21 O ATOM 124 CB GLU A 10 6.986 -0.374 -2.390 1.00 0.89 C ATOM 125 CG GLU A 10 7.620 -0.033 -3.729 1.00 0.69 C ATOM 126 CD GLU A 10 7.341 1.392 -4.158 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.295 2.194 -4.231 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.166 1.729 -4.395 1.00 1.55 O ATOM 0 H GLU A 10 8.635 -2.454 -3.189 1.00 0.63 H new ATOM 0 HA GLU A 10 6.709 -1.962 -0.997 1.00 0.64 H new ATOM 0 HB2 GLU A 10 5.959 -0.010 -2.386 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.518 0.162 -1.604 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.697 -0.185 -3.666 1.00 0.69 H new ATOM 0 HG3 GLU A 10 7.245 -0.718 -4.490 1.00 0.69 H new ATOM 135 N ASP A 11 5.280 -3.567 -2.253 1.00 0.55 N ATOM 136 CA ASP A 11 4.276 -4.360 -2.939 1.00 0.50 C ATOM 137 C ASP A 11 2.963 -3.605 -3.019 1.00 0.53 C ATOM 138 O ASP A 11 2.220 -3.510 -2.038 1.00 1.03 O ATOM 139 CB ASP A 11 4.065 -5.705 -2.249 1.00 0.65 C ATOM 140 CG ASP A 11 5.226 -6.652 -2.460 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.073 -6.771 -1.554 1.00 1.78 O ATOM 142 OD2 ASP A 11 5.293 -7.287 -3.535 1.00 1.49 O ATOM 0 H ASP A 11 5.414 -3.809 -1.271 1.00 0.55 H new ATOM 0 HA ASP A 11 4.638 -4.549 -3.950 1.00 0.50 H new ATOM 0 HB2 ASP A 11 3.922 -5.543 -1.181 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.152 -6.165 -2.627 1.00 0.65 H new ATOM 147 N ASP A 12 2.696 -3.065 -4.199 1.00 0.60 N ATOM 148 CA ASP A 12 1.468 -2.327 -4.470 1.00 0.64 C ATOM 149 C ASP A 12 0.247 -3.184 -4.158 1.00 0.51 C ATOM 150 O ASP A 12 -0.760 -2.693 -3.649 1.00 0.51 O ATOM 151 CB ASP A 12 1.443 -1.900 -5.940 1.00 0.85 C ATOM 152 CG ASP A 12 0.253 -1.033 -6.293 1.00 1.58 C ATOM 153 OD1 ASP A 12 -0.830 -1.590 -6.571 1.00 2.40 O ATOM 154 OD2 ASP A 12 0.382 0.210 -6.258 1.00 1.76 O ATOM 0 H ASP A 12 3.326 -3.126 -4.999 1.00 0.60 H new ATOM 0 HA ASP A 12 1.440 -1.443 -3.832 1.00 0.64 H new ATOM 0 HB2 ASP A 12 2.360 -1.357 -6.169 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.434 -2.790 -6.569 1.00 0.85 H new ATOM 159 N LEU A 13 0.361 -4.478 -4.445 1.00 0.47 N ATOM 160 CA LEU A 13 -0.722 -5.414 -4.232 1.00 0.44 C ATOM 161 C LEU A 13 -1.020 -5.556 -2.741 1.00 0.34 C ATOM 162 O LEU A 13 -2.174 -5.510 -2.328 1.00 0.31 O ATOM 163 CB LEU A 13 -0.339 -6.768 -4.823 1.00 0.52 C ATOM 164 CG LEU A 13 -1.432 -7.488 -5.625 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.732 -7.569 -4.846 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.649 -6.794 -6.962 1.00 0.98 C ATOM 0 H LEU A 13 1.206 -4.899 -4.830 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.620 -5.042 -4.725 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.526 -6.627 -5.471 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.024 -7.421 -4.009 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.096 -8.508 -5.809 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.483 -8.085 -5.444 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.567 -8.118 -3.919 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.081 -6.563 -4.615 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.427 -7.315 -7.520 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.955 -5.762 -6.791 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.721 -6.807 -7.534 1.00 0.98 H new ATOM 178 N ARG A 14 0.032 -5.727 -1.944 1.00 0.35 N ATOM 179 CA ARG A 14 -0.075 -5.859 -0.513 1.00 0.36 C ATOM 180 C ARG A 14 -0.813 -4.675 0.095 1.00 0.33 C ATOM 181 O ARG A 14 -1.746 -4.844 0.883 1.00 0.37 O ATOM 182 CB ARG A 14 1.335 -5.931 0.039 1.00 0.46 C ATOM 183 CG ARG A 14 1.464 -6.840 1.232 1.00 0.77 C ATOM 184 CD ARG A 14 2.495 -7.930 0.987 1.00 1.03 C ATOM 185 NE ARG A 14 3.814 -7.391 0.652 1.00 1.93 N ATOM 186 CZ ARG A 14 4.827 -7.283 1.512 1.00 2.94 C ATOM 187 NH1 ARG A 14 4.671 -7.634 2.782 1.00 3.20 N ATOM 188 NH2 ARG A 14 5.997 -6.817 1.098 1.00 4.04 N ATOM 0 H ARG A 14 0.991 -5.777 -2.289 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.642 -6.756 -0.263 1.00 0.36 H new ATOM 0 HB2 ARG A 14 2.007 -6.277 -0.746 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.660 -4.929 0.318 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.750 -6.257 2.107 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.498 -7.293 1.453 1.00 0.77 H new ATOM 0 HD2 ARG A 14 2.577 -8.554 1.877 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.153 -8.573 0.176 1.00 1.03 H new ATOM 0 HE ARG A 14 3.969 -7.076 -0.306 1.00 1.93 H new ATOM 0 HH11 ARG A 14 3.771 -7.989 3.106 1.00 3.20 H new ATOM 0 HH12 ARG A 14 5.451 -7.549 3.434 1.00 3.20 H new ATOM 0 HH21 ARG A 14 6.121 -6.542 0.124 1.00 4.04 H new ATOM 0 HH22 ARG A 14 6.774 -6.733 1.754 1.00 4.04 H new ATOM 202 N CYS A 15 -0.380 -3.481 -0.282 1.00 0.34 N ATOM 203 CA CYS A 15 -1.020 -2.249 0.170 1.00 0.37 C ATOM 204 C CYS A 15 -2.478 -2.215 -0.288 1.00 0.27 C ATOM 205 O CYS A 15 -3.385 -1.955 0.506 1.00 0.28 O ATOM 206 CB CYS A 15 -0.258 -1.031 -0.362 1.00 0.50 C ATOM 207 SG CYS A 15 -0.864 0.570 0.265 1.00 1.47 S ATOM 0 H CYS A 15 0.416 -3.336 -0.903 1.00 0.34 H new ATOM 0 HA CYS A 15 -0.999 -2.219 1.259 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.795 -1.134 -0.101 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.318 -1.027 -1.450 1.00 0.50 H new ATOM 212 N HIS A 16 -2.695 -2.508 -1.571 1.00 0.26 N ATOM 213 CA HIS A 16 -4.041 -2.617 -2.134 1.00 0.25 C ATOM 214 C HIS A 16 -4.900 -3.577 -1.312 1.00 0.23 C ATOM 215 O HIS A 16 -6.028 -3.254 -0.946 1.00 0.26 O ATOM 216 CB HIS A 16 -3.948 -3.087 -3.594 1.00 0.33 C ATOM 217 CG HIS A 16 -5.229 -3.618 -4.175 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.270 -2.813 -4.576 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.625 -4.890 -4.419 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.251 -3.567 -5.038 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.885 -4.830 -4.956 1.00 0.75 N ATOM 0 H HIS A 16 -1.948 -2.675 -2.245 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.518 -1.637 -2.103 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.607 -2.253 -4.207 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.187 -3.864 -3.662 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.054 -5.786 -4.226 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.196 -3.208 -5.419 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.447 -5.631 -5.245 1.00 0.75 H new ATOM 230 N ASN A 17 -4.354 -4.750 -1.032 1.00 0.26 N ATOM 231 CA ASN A 17 -5.049 -5.768 -0.256 1.00 0.34 C ATOM 232 C ASN A 17 -5.409 -5.253 1.132 1.00 0.34 C ATOM 233 O ASN A 17 -6.515 -5.483 1.621 1.00 0.42 O ATOM 234 CB ASN A 17 -4.185 -7.024 -0.136 1.00 0.43 C ATOM 235 CG ASN A 17 -4.101 -7.810 -1.430 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.021 -7.789 -2.249 1.00 0.53 O ATOM 237 ND2 ASN A 17 -2.995 -8.514 -1.620 1.00 0.58 N ATOM 0 H ASN A 17 -3.419 -5.024 -1.335 1.00 0.26 H new ATOM 0 HA ASN A 17 -5.973 -6.015 -0.779 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.180 -6.739 0.176 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.592 -7.665 0.646 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -2.882 -9.066 -2.470 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.257 -8.504 -0.916 1.00 0.58 H new ATOM 244 N HIS A 18 -4.475 -4.543 1.754 1.00 0.32 N ATOM 245 CA HIS A 18 -4.688 -3.995 3.088 1.00 0.37 C ATOM 246 C HIS A 18 -5.835 -2.989 3.091 1.00 0.34 C ATOM 247 O HIS A 18 -6.710 -3.034 3.951 1.00 0.44 O ATOM 248 CB HIS A 18 -3.403 -3.329 3.602 1.00 0.42 C ATOM 249 CG HIS A 18 -3.573 -2.592 4.897 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.807 -3.219 6.103 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.549 -1.267 5.164 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.921 -2.310 7.054 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.768 -1.118 6.510 1.00 0.71 N ATOM 0 H HIS A 18 -3.560 -4.333 1.354 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.953 -4.818 3.752 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.636 -4.093 3.729 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.039 -2.634 2.845 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.387 -0.473 4.450 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.108 -2.509 8.099 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.806 -0.229 7.009 1.00 0.71 H new ATOM 262 N CYS A 19 -5.829 -2.094 2.122 1.00 0.25 N ATOM 263 CA CYS A 19 -6.800 -1.013 2.082 1.00 0.25 C ATOM 264 C CYS A 19 -8.175 -1.493 1.621 1.00 0.21 C ATOM 265 O CYS A 19 -9.194 -1.037 2.136 1.00 0.28 O ATOM 266 CB CYS A 19 -6.291 0.102 1.175 1.00 0.33 C ATOM 267 SG CYS A 19 -4.647 0.734 1.647 1.00 0.56 S ATOM 0 H CYS A 19 -5.162 -2.093 1.350 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.919 -0.632 3.096 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.249 -0.266 0.150 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.005 0.925 1.189 1.00 0.33 H new ATOM 272 N LYS A 20 -8.211 -2.430 0.675 1.00 0.29 N ATOM 273 CA LYS A 20 -9.483 -2.889 0.117 1.00 0.44 C ATOM 274 C LYS A 20 -10.248 -3.752 1.121 1.00 0.48 C ATOM 275 O LYS A 20 -11.455 -3.950 0.985 1.00 0.60 O ATOM 276 CB LYS A 20 -9.269 -3.668 -1.186 1.00 0.67 C ATOM 277 CG LYS A 20 -8.720 -5.071 -0.995 1.00 0.82 C ATOM 278 CD LYS A 20 -8.603 -5.801 -2.323 1.00 1.10 C ATOM 279 CE LYS A 20 -8.257 -7.268 -2.133 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.319 -7.999 -1.395 1.00 2.10 N ATOM 0 H LYS A 20 -7.385 -2.882 0.282 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.078 -2.002 -0.103 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.219 -3.732 -1.717 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.585 -3.107 -1.822 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.741 -5.020 -0.518 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.372 -5.631 -0.325 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.543 -5.717 -2.868 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -7.837 -5.323 -2.934 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -8.106 -7.734 -3.107 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -7.315 -7.351 -1.590 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -9.206 -9.022 -1.546 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.244 -7.789 -0.379 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -10.252 -7.699 -1.742 1.00 2.10 H new ATOM 294 N SER A 21 -9.546 -4.259 2.127 1.00 0.48 N ATOM 295 CA SER A 21 -10.173 -5.083 3.151 1.00 0.62 C ATOM 296 C SER A 21 -10.622 -4.228 4.334 1.00 0.57 C ATOM 297 O SER A 21 -11.069 -4.745 5.363 1.00 0.76 O ATOM 298 CB SER A 21 -9.213 -6.183 3.607 1.00 0.77 C ATOM 299 OG SER A 21 -7.929 -5.657 3.888 1.00 1.53 O ATOM 0 H SER A 21 -8.544 -4.114 2.255 1.00 0.48 H new ATOM 0 HA SER A 21 -11.058 -5.554 2.723 1.00 0.62 H new ATOM 0 HB2 SER A 21 -9.611 -6.672 4.496 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.135 -6.946 2.832 1.00 0.77 H new ATOM 0 HG SER A 21 -7.360 -5.742 3.095 1.00 1.53 H new ATOM 305 N ILE A 22 -10.495 -2.917 4.179 1.00 0.42 N ATOM 306 CA ILE A 22 -10.953 -1.980 5.185 1.00 0.45 C ATOM 307 C ILE A 22 -12.134 -1.188 4.643 1.00 0.38 C ATOM 308 O ILE A 22 -12.031 -0.553 3.591 1.00 0.37 O ATOM 309 CB ILE A 22 -9.832 -1.007 5.607 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.622 -1.781 6.135 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.343 -0.036 6.661 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.446 -0.898 6.498 1.00 0.68 C ATOM 0 H ILE A 22 -10.075 -2.480 3.359 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.254 -2.550 6.064 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.521 -0.437 4.732 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.922 -2.351 7.014 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.305 -2.501 5.381 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.541 0.644 6.949 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.176 0.537 6.254 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.678 -0.592 7.536 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.626 -1.516 6.864 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.119 -0.347 5.616 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.745 -0.195 7.275 1.00 0.68 H new ATOM 324 N LYS A 23 -13.262 -1.256 5.337 1.00 0.45 N ATOM 325 CA LYS A 23 -14.448 -0.522 4.939 1.00 0.46 C ATOM 326 C LYS A 23 -14.163 0.976 4.922 1.00 0.50 C ATOM 327 O LYS A 23 -13.591 1.522 5.867 1.00 0.60 O ATOM 328 CB LYS A 23 -15.604 -0.828 5.888 1.00 0.59 C ATOM 329 CG LYS A 23 -16.959 -0.425 5.339 1.00 0.77 C ATOM 330 CD LYS A 23 -18.102 -0.924 6.216 1.00 0.92 C ATOM 331 CE LYS A 23 -18.025 -0.368 7.631 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.172 1.111 7.666 1.00 2.51 N ATOM 0 H LYS A 23 -13.377 -1.816 6.182 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.729 -0.835 3.934 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.612 -1.896 6.106 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.435 -0.311 6.833 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.010 0.661 5.260 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.075 -0.823 4.331 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -19.053 -0.639 5.767 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.080 -2.013 6.254 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.806 -0.823 8.240 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.070 -0.646 8.077 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.232 1.431 8.654 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -17.349 1.553 7.209 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -19.038 1.386 7.160 1.00 2.51 H new ATOM 346 N GLY A 24 -14.560 1.624 3.847 1.00 0.50 N ATOM 347 CA GLY A 24 -14.272 3.031 3.674 1.00 0.59 C ATOM 348 C GLY A 24 -13.261 3.269 2.573 1.00 0.57 C ATOM 349 O GLY A 24 -13.186 4.361 2.012 1.00 0.79 O ATOM 0 H GLY A 24 -15.082 1.199 3.081 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.194 3.564 3.442 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.893 3.442 4.610 1.00 0.59 H new ATOM 353 N TYR A 25 -12.483 2.242 2.259 1.00 0.44 N ATOM 354 CA TYR A 25 -11.470 2.339 1.217 1.00 0.41 C ATOM 355 C TYR A 25 -11.751 1.329 0.113 1.00 0.43 C ATOM 356 O TYR A 25 -12.644 0.486 0.237 1.00 0.49 O ATOM 357 CB TYR A 25 -10.075 2.082 1.792 1.00 0.39 C ATOM 358 CG TYR A 25 -9.685 3.002 2.926 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.586 2.536 4.232 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.436 4.347 2.692 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.252 3.387 5.268 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.096 5.201 3.721 1.00 0.60 C ATOM 363 CZ TYR A 25 -8.932 4.670 5.017 1.00 0.66 C ATOM 364 OH TYR A 25 -8.677 5.570 6.033 1.00 0.77 O ATOM 0 H TYR A 25 -12.534 1.330 2.712 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.505 3.348 0.806 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.025 1.051 2.143 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.342 2.182 0.992 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.773 1.493 4.440 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.510 4.732 1.686 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.248 3.021 6.284 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -8.958 6.256 3.537 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.463 6.446 5.648 1.00 0.77 H new ATOM 374 N LYS A 26 -10.997 1.431 -0.973 1.00 0.48 N ATOM 375 CA LYS A 26 -11.111 0.492 -2.079 1.00 0.56 C ATOM 376 C LYS A 26 -9.743 0.104 -2.629 1.00 0.50 C ATOM 377 O LYS A 26 -9.563 -1.004 -3.128 1.00 0.63 O ATOM 378 CB LYS A 26 -11.987 1.052 -3.212 1.00 0.74 C ATOM 379 CG LYS A 26 -11.764 2.521 -3.541 1.00 0.77 C ATOM 380 CD LYS A 26 -12.636 3.427 -2.685 1.00 1.50 C ATOM 381 CE LYS A 26 -12.568 4.870 -3.153 1.00 1.98 C ATOM 382 NZ LYS A 26 -13.093 5.032 -4.534 1.00 2.51 N ATOM 0 H LYS A 26 -10.296 2.159 -1.111 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.591 -0.401 -1.680 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.808 0.464 -4.112 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -13.034 0.912 -2.943 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.715 2.773 -3.387 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.982 2.695 -4.595 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.669 3.080 -2.721 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -12.316 3.365 -1.645 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -13.140 5.500 -2.471 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.535 5.215 -3.115 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -13.331 6.031 -4.700 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.370 4.730 -5.218 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.946 4.449 -4.652 1.00 2.51 H new ATOM 396 N GLY A 27 -8.777 1.006 -2.546 1.00 0.50 N ATOM 397 CA GLY A 27 -7.470 0.712 -3.092 1.00 0.56 C ATOM 398 C GLY A 27 -6.348 1.255 -2.242 1.00 0.36 C ATOM 399 O GLY A 27 -6.583 2.024 -1.311 1.00 0.32 O ATOM 0 H GLY A 27 -8.873 1.926 -2.116 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.356 -0.368 -3.190 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.397 1.133 -4.095 1.00 0.56 H new ATOM 403 N GLY A 28 -5.126 0.863 -2.571 1.00 0.38 N ATOM 404 CA GLY A 28 -3.976 1.326 -1.829 1.00 0.38 C ATOM 405 C GLY A 28 -2.704 1.245 -2.642 1.00 0.44 C ATOM 406 O GLY A 28 -2.591 0.408 -3.539 1.00 0.63 O ATOM 0 H GLY A 28 -4.912 0.230 -3.342 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.139 2.357 -1.514 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.865 0.730 -0.923 1.00 0.38 H new ATOM 410 N TYR A 29 -1.760 2.123 -2.342 1.00 0.39 N ATOM 411 CA TYR A 29 -0.461 2.121 -3.004 1.00 0.44 C ATOM 412 C TYR A 29 0.576 2.804 -2.124 1.00 0.39 C ATOM 413 O TYR A 29 0.238 3.636 -1.277 1.00 0.42 O ATOM 414 CB TYR A 29 -0.529 2.800 -4.383 1.00 0.54 C ATOM 415 CG TYR A 29 -1.078 4.213 -4.385 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.346 4.495 -4.881 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.330 5.261 -3.871 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.846 5.781 -4.869 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.823 6.550 -3.855 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.088 6.803 -4.420 1.00 0.88 C ATOM 421 OH TYR A 29 -2.578 8.090 -4.342 1.00 1.08 O ATOM 0 H TYR A 29 -1.869 2.853 -1.638 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.166 1.084 -3.162 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.473 2.817 -4.811 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.146 2.188 -5.041 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.949 3.694 -5.282 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.656 5.065 -3.476 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.849 5.971 -5.221 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.248 7.352 -3.416 1.00 0.98 H new ATOM 0 HH TYR A 29 -3.544 8.063 -4.179 1.00 1.08 H new ATOM 431 N CYS A 30 1.836 2.452 -2.323 1.00 0.40 N ATOM 432 CA CYS A 30 2.915 3.031 -1.545 1.00 0.40 C ATOM 433 C CYS A 30 3.278 4.391 -2.121 1.00 0.43 C ATOM 434 O CYS A 30 3.902 4.485 -3.178 1.00 0.55 O ATOM 435 CB CYS A 30 4.126 2.097 -1.548 1.00 0.52 C ATOM 436 SG CYS A 30 3.679 0.334 -1.460 1.00 1.10 S ATOM 0 H CYS A 30 2.135 1.768 -3.018 1.00 0.40 H new ATOM 0 HA CYS A 30 2.592 3.161 -0.512 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.708 2.272 -2.453 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.768 2.344 -0.703 1.00 0.52 H new ATOM 441 N ALA A 31 2.867 5.441 -1.426 1.00 0.44 N ATOM 442 CA ALA A 31 2.992 6.793 -1.942 1.00 0.60 C ATOM 443 C ALA A 31 4.322 7.424 -1.555 1.00 0.80 C ATOM 444 O ALA A 31 5.284 7.373 -2.319 1.00 1.49 O ATOM 445 CB ALA A 31 1.829 7.647 -1.460 1.00 0.62 C ATOM 0 H ALA A 31 2.443 5.381 -0.500 1.00 0.44 H new ATOM 0 HA ALA A 31 2.965 6.740 -3.030 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.933 8.658 -1.853 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.891 7.216 -1.811 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.828 7.679 -0.370 1.00 0.62 H new ATOM 451 N LYS A 32 4.373 8.003 -0.360 1.00 0.79 N ATOM 452 CA LYS A 32 5.546 8.726 0.095 1.00 0.93 C ATOM 453 C LYS A 32 6.763 7.811 0.201 1.00 1.00 C ATOM 454 O LYS A 32 6.835 6.950 1.083 1.00 1.29 O ATOM 455 CB LYS A 32 5.262 9.402 1.437 1.00 1.00 C ATOM 456 CG LYS A 32 4.168 10.461 1.367 1.00 1.15 C ATOM 457 CD LYS A 32 4.556 11.606 0.441 1.00 1.55 C ATOM 458 CE LYS A 32 3.510 12.711 0.438 1.00 1.93 C ATOM 459 NZ LYS A 32 2.213 12.257 -0.130 1.00 2.35 N ATOM 0 H LYS A 32 3.607 7.983 0.313 1.00 0.79 H new ATOM 0 HA LYS A 32 5.776 9.492 -0.645 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.975 8.642 2.164 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.179 9.863 1.804 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.242 10.006 1.016 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.973 10.850 2.366 1.00 1.15 H new ATOM 0 HD2 LYS A 32 5.517 12.016 0.753 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.686 11.226 -0.572 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.354 13.064 1.457 1.00 1.93 H new ATOM 0 HE3 LYS A 32 3.881 13.558 -0.139 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.565 13.067 -0.206 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 2.371 11.850 -1.074 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 1.795 11.536 0.492 1.00 2.35 H new ATOM 473 N GLY A 33 7.686 7.977 -0.743 1.00 1.08 N ATOM 474 CA GLY A 33 8.936 7.235 -0.737 1.00 1.17 C ATOM 475 C GLY A 33 8.765 5.765 -1.072 1.00 1.02 C ATOM 476 O GLY A 33 9.743 5.024 -1.161 1.00 1.14 O ATOM 0 H GLY A 33 7.587 8.624 -1.525 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.621 7.686 -1.454 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.399 7.325 0.246 1.00 1.17 H new ATOM 480 N GLY A 34 7.526 5.343 -1.276 1.00 0.87 N ATOM 481 CA GLY A 34 7.247 3.937 -1.468 1.00 0.80 C ATOM 482 C GLY A 34 7.174 3.196 -0.148 1.00 0.63 C ATOM 483 O GLY A 34 7.079 1.970 -0.114 1.00 0.76 O ATOM 0 H GLY A 34 6.708 5.951 -1.312 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.304 3.823 -2.002 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.023 3.494 -2.092 1.00 0.80 H new ATOM 487 N PHE A 35 7.213 3.944 0.947 1.00 0.52 N ATOM 488 CA PHE A 35 7.143 3.349 2.271 1.00 0.45 C ATOM 489 C PHE A 35 5.730 3.441 2.825 1.00 0.45 C ATOM 490 O PHE A 35 5.239 2.518 3.474 1.00 0.65 O ATOM 491 CB PHE A 35 8.100 4.047 3.249 1.00 0.53 C ATOM 492 CG PHE A 35 9.541 4.069 2.824 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.051 5.133 2.099 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.379 3.012 3.132 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.371 5.143 1.692 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.701 3.018 2.731 1.00 0.94 C ATOM 497 CZ PHE A 35 12.214 4.131 2.066 1.00 0.98 C ATOM 0 H PHE A 35 7.293 4.961 0.943 1.00 0.52 H new ATOM 0 HA PHE A 35 7.435 2.304 2.169 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.764 5.074 3.392 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.030 3.551 4.217 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.409 5.965 1.849 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.995 2.172 3.692 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.739 5.951 1.077 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.333 2.166 2.931 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.270 4.194 1.847 1.00 0.98 H new ATOM 507 N VAL A 36 5.077 4.564 2.562 1.00 0.41 N ATOM 508 CA VAL A 36 3.765 4.826 3.125 1.00 0.49 C ATOM 509 C VAL A 36 2.665 4.199 2.280 1.00 0.47 C ATOM 510 O VAL A 36 2.421 4.612 1.146 1.00 0.51 O ATOM 511 CB VAL A 36 3.504 6.342 3.263 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.140 6.602 3.887 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.603 6.996 4.086 1.00 0.73 C ATOM 0 H VAL A 36 5.436 5.307 1.962 1.00 0.41 H new ATOM 0 HA VAL A 36 3.751 4.374 4.117 1.00 0.49 H new ATOM 0 HB VAL A 36 3.509 6.783 2.266 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.979 7.676 3.974 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.363 6.168 3.257 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.100 6.148 4.877 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.405 8.064 4.174 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.629 6.548 5.080 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.564 6.845 3.595 1.00 0.73 H new ATOM 523 N CYS A 37 2.024 3.185 2.840 1.00 0.51 N ATOM 524 CA CYS A 37 0.871 2.559 2.214 1.00 0.56 C ATOM 525 C CYS A 37 -0.343 3.464 2.370 1.00 0.48 C ATOM 526 O CYS A 37 -0.896 3.596 3.464 1.00 0.62 O ATOM 527 CB CYS A 37 0.610 1.190 2.856 1.00 0.70 C ATOM 528 SG CYS A 37 -0.897 0.338 2.280 1.00 1.48 S ATOM 0 H CYS A 37 2.287 2.775 3.736 1.00 0.51 H new ATOM 0 HA CYS A 37 1.066 2.411 1.152 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.468 0.546 2.663 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.545 1.319 3.936 1.00 0.70 H new ATOM 533 N LYS A 38 -0.731 4.121 1.289 1.00 0.40 N ATOM 534 CA LYS A 38 -1.877 5.011 1.321 1.00 0.39 C ATOM 535 C LYS A 38 -3.130 4.259 0.926 1.00 0.35 C ATOM 536 O LYS A 38 -3.104 3.438 0.014 1.00 0.47 O ATOM 537 CB LYS A 38 -1.690 6.199 0.377 1.00 0.53 C ATOM 538 CG LYS A 38 -2.875 7.154 0.396 1.00 0.73 C ATOM 539 CD LYS A 38 -2.984 7.965 -0.882 1.00 1.16 C ATOM 540 CE LYS A 38 -1.787 8.876 -1.088 1.00 1.28 C ATOM 541 NZ LYS A 38 -1.958 9.735 -2.287 1.00 1.56 N ATOM 0 H LYS A 38 -0.270 4.054 0.382 1.00 0.40 H new ATOM 0 HA LYS A 38 -1.972 5.388 2.339 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.787 6.741 0.656 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.540 5.832 -0.638 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.794 6.586 0.542 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.780 7.830 1.245 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.074 7.289 -1.732 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.894 8.565 -0.853 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.649 9.502 -0.207 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -0.885 8.274 -1.196 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -1.028 10.071 -2.609 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -2.409 9.186 -3.046 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -2.557 10.551 -2.047 1.00 1.56 H new ATOM 555 N CYS A 39 -4.223 4.565 1.591 1.00 0.28 N ATOM 556 CA CYS A 39 -5.490 3.927 1.298 1.00 0.29 C ATOM 557 C CYS A 39 -6.476 4.951 0.764 1.00 0.40 C ATOM 558 O CYS A 39 -6.591 6.051 1.304 1.00 0.59 O ATOM 559 CB CYS A 39 -6.061 3.259 2.550 1.00 0.39 C ATOM 560 SG CYS A 39 -5.017 1.936 3.241 1.00 0.54 S ATOM 0 H CYS A 39 -4.260 5.255 2.342 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.323 3.160 0.541 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.215 4.020 3.315 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.040 2.845 2.311 1.00 0.39 H new ATOM 565 N TYR A 40 -7.174 4.597 -0.299 1.00 0.39 N ATOM 566 CA TYR A 40 -8.185 5.469 -0.867 1.00 0.55 C ATOM 567 C TYR A 40 -9.484 4.699 -1.041 1.00 0.98 C ATOM 568 O TYR A 40 -9.419 3.507 -1.414 1.00 1.72 O ATOM 569 CB TYR A 40 -7.720 6.084 -2.199 1.00 0.63 C ATOM 570 CG TYR A 40 -7.394 5.083 -3.287 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.085 4.689 -3.519 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.393 4.546 -4.092 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.779 3.790 -4.521 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.095 3.643 -5.092 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.786 3.269 -5.303 1.00 0.77 C ATOM 576 OH TYR A 40 -6.476 2.377 -6.306 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.560 5.283 -0.797 1.00 1.48 O ATOM 0 H TYR A 40 -7.059 3.709 -0.788 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.354 6.297 -0.179 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.499 6.754 -2.564 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.837 6.694 -2.011 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.292 5.092 -2.906 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.420 4.841 -3.932 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.754 3.496 -4.691 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.883 3.232 -5.705 1.00 0.84 H new ATOM 0 HH TYR A 40 -7.297 2.102 -6.765 1.00 0.92 H new TER 587 TYR A 40