USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 410 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 36 HIS : no HE2:sc= -2.89! C(o=-7.7!,f=-11!) USER MOD Set 1.2: A 60 TYR OH : rot -31:sc= -4.77! USER MOD Single : A 14 SER OG : rot 24:sc= 0.358 USER MOD Single : A 17 CYS SG : rot 180:sc= -0.173 USER MOD Single : A 18 SER OG : rot -86:sc= 0.144 USER MOD Single : A 20 GLN : amide:sc= -0.0233 K(o=-0.023,f=-0.88) USER MOD Single : A 23 MET CE :methyl -159:sc= 0 (180deg=-0.162) USER MOD Single : A 28 MET CE :methyl -130:sc= -0.134 (180deg=-1.35) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.573 K(o=-0.57,f=-2.5!) USER MOD Single : A 42 GLN : amide:sc= -0.0836 K(o=-0.084,f=-1.4) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -64:sc= 0.62 USER MOD Single : A 65 MET CE :methyl -157:sc= -0.257 (180deg=-0.881) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 76 HIS :FLIP no HD1:sc= -0.126 F(o=-0.75,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 23 N SER A 14 6.860 -0.769 -8.044 1.00 0.94 N ATOM 24 CA SER A 14 5.663 -1.520 -7.604 1.00 0.82 C ATOM 25 C SER A 14 5.451 -1.234 -6.125 1.00 0.77 C ATOM 26 O SER A 14 6.389 -1.128 -5.359 1.00 0.83 O ATOM 27 CB SER A 14 5.874 -3.015 -7.812 1.00 0.85 C ATOM 28 OG SER A 14 6.453 -3.236 -9.091 1.00 0.97 O ATOM 0 HA SER A 14 4.793 -1.213 -8.184 1.00 0.82 H new ATOM 0 HB2 SER A 14 6.523 -3.414 -7.033 1.00 0.85 H new ATOM 0 HB3 SER A 14 4.923 -3.542 -7.735 1.00 0.85 H new ATOM 0 HG SER A 14 6.930 -2.429 -9.378 1.00 0.97 H new ATOM 34 N ILE A 15 4.225 -1.106 -5.727 1.00 0.67 N ATOM 35 CA ILE A 15 3.904 -0.814 -4.299 1.00 0.64 C ATOM 36 C ILE A 15 3.264 -2.047 -3.683 1.00 0.59 C ATOM 37 O ILE A 15 2.352 -2.623 -4.233 1.00 0.57 O ATOM 38 CB ILE A 15 2.935 0.370 -4.232 1.00 0.67 C ATOM 39 CG1 ILE A 15 3.622 1.611 -4.812 1.00 1.01 C ATOM 40 CG2 ILE A 15 2.538 0.633 -2.778 1.00 0.71 C ATOM 41 CD1 ILE A 15 2.602 2.738 -4.986 1.00 1.39 C ATOM 0 H ILE A 15 3.412 -1.192 -6.337 1.00 0.67 H new ATOM 0 HA ILE A 15 4.811 -0.561 -3.750 1.00 0.64 H new ATOM 0 HB ILE A 15 2.038 0.142 -4.808 1.00 0.67 H new ATOM 0 HG12 ILE A 15 4.425 1.935 -4.151 1.00 1.01 H new ATOM 0 HG13 ILE A 15 4.078 1.370 -5.772 1.00 1.01 H new ATOM 0 HG21 ILE A 15 1.849 1.476 -2.736 1.00 0.71 H new ATOM 0 HG22 ILE A 15 2.053 -0.253 -2.367 1.00 0.71 H new ATOM 0 HG23 ILE A 15 3.429 0.863 -2.194 1.00 0.71 H new ATOM 0 HD11 ILE A 15 3.098 3.617 -5.399 1.00 1.39 H new ATOM 0 HD12 ILE A 15 1.814 2.414 -5.665 1.00 1.39 H new ATOM 0 HD13 ILE A 15 2.167 2.988 -4.018 1.00 1.39 H new ATOM 53 N TRP A 16 3.755 -2.466 -2.551 1.00 0.59 N ATOM 54 CA TRP A 16 3.201 -3.678 -1.884 1.00 0.57 C ATOM 55 C TRP A 16 3.121 -3.410 -0.380 1.00 0.58 C ATOM 56 O TRP A 16 4.080 -2.979 0.229 1.00 0.62 O ATOM 57 CB TRP A 16 4.147 -4.854 -2.144 1.00 0.62 C ATOM 58 CG TRP A 16 4.267 -5.108 -3.616 1.00 0.65 C ATOM 59 CD1 TRP A 16 5.134 -4.479 -4.442 1.00 0.73 C ATOM 60 CD2 TRP A 16 3.527 -6.055 -4.446 1.00 0.65 C ATOM 61 NE1 TRP A 16 4.974 -4.979 -5.721 1.00 0.77 N ATOM 62 CE2 TRP A 16 3.998 -5.948 -5.776 1.00 0.72 C ATOM 63 CE3 TRP A 16 2.504 -6.986 -4.182 1.00 0.65 C ATOM 64 CZ2 TRP A 16 3.477 -6.734 -6.804 1.00 0.77 C ATOM 65 CZ3 TRP A 16 1.979 -7.779 -5.214 1.00 0.71 C ATOM 66 CH2 TRP A 16 2.465 -7.654 -6.523 1.00 0.76 C ATOM 0 H TRP A 16 4.524 -2.017 -2.054 1.00 0.59 H new ATOM 0 HA TRP A 16 2.209 -3.911 -2.271 1.00 0.57 H new ATOM 0 HB2 TRP A 16 5.129 -4.639 -1.724 1.00 0.62 H new ATOM 0 HB3 TRP A 16 3.774 -5.747 -1.643 1.00 0.62 H new ATOM 0 HD1 TRP A 16 5.836 -3.712 -4.150 1.00 0.73 H new ATOM 0 HE1 TRP A 16 5.515 -4.667 -6.528 1.00 0.77 H new ATOM 0 HE3 TRP A 16 2.121 -7.091 -3.178 1.00 0.65 H new ATOM 0 HZ2 TRP A 16 3.854 -6.632 -7.811 1.00 0.77 H new ATOM 0 HZ3 TRP A 16 1.195 -8.490 -4.998 1.00 0.71 H new ATOM 0 HH2 TRP A 16 2.057 -8.268 -7.312 1.00 0.76 H new ATOM 77 N CYS A 17 1.981 -3.651 0.221 1.00 0.55 N ATOM 78 CA CYS A 17 1.824 -3.401 1.691 1.00 0.58 C ATOM 79 C CYS A 17 1.185 -4.619 2.362 1.00 0.56 C ATOM 80 O CYS A 17 0.293 -5.243 1.823 1.00 0.56 O ATOM 81 CB CYS A 17 0.926 -2.179 1.899 1.00 0.61 C ATOM 82 SG CYS A 17 1.591 -0.776 0.968 1.00 0.69 S ATOM 0 H CYS A 17 1.148 -4.012 -0.244 1.00 0.55 H new ATOM 0 HA CYS A 17 2.804 -3.222 2.133 1.00 0.58 H new ATOM 0 HB2 CYS A 17 -0.089 -2.400 1.569 1.00 0.61 H new ATOM 0 HB3 CYS A 17 0.870 -1.932 2.959 1.00 0.61 H new ATOM 0 HG CYS A 17 0.828 0.262 1.143 1.00 0.69 H new ATOM 88 N SER A 18 1.630 -4.951 3.543 1.00 0.57 N ATOM 89 CA SER A 18 1.050 -6.117 4.269 1.00 0.57 C ATOM 90 C SER A 18 -0.349 -5.737 4.782 1.00 0.56 C ATOM 91 O SER A 18 -0.675 -4.572 4.896 1.00 0.57 O ATOM 92 CB SER A 18 1.978 -6.486 5.445 1.00 0.62 C ATOM 93 OG SER A 18 2.842 -5.389 5.712 1.00 1.55 O ATOM 0 H SER A 18 2.375 -4.462 4.039 1.00 0.57 H new ATOM 0 HA SER A 18 0.962 -6.977 3.606 1.00 0.57 H new ATOM 0 HB2 SER A 18 1.388 -6.725 6.330 1.00 0.62 H new ATOM 0 HB3 SER A 18 2.561 -7.374 5.201 1.00 0.62 H new ATOM 0 HG SER A 18 3.631 -5.445 5.133 1.00 1.55 H new ATOM 99 N PRO A 19 -1.166 -6.712 5.089 1.00 0.58 N ATOM 100 CA PRO A 19 -2.548 -6.471 5.598 1.00 0.60 C ATOM 101 C PRO A 19 -2.528 -5.574 6.841 1.00 0.60 C ATOM 102 O PRO A 19 -3.479 -4.878 7.135 1.00 0.58 O ATOM 103 CB PRO A 19 -3.083 -7.885 5.926 1.00 0.69 C ATOM 104 CG PRO A 19 -1.873 -8.771 5.956 1.00 0.69 C ATOM 105 CD PRO A 19 -0.870 -8.145 4.992 1.00 0.63 C ATOM 0 HA PRO A 19 -3.177 -5.951 4.875 1.00 0.60 H new ATOM 0 HB2 PRO A 19 -3.602 -7.896 6.884 1.00 0.69 H new ATOM 0 HB3 PRO A 19 -3.797 -8.220 5.173 1.00 0.69 H new ATOM 0 HG2 PRO A 19 -1.460 -8.833 6.963 1.00 0.69 H new ATOM 0 HG3 PRO A 19 -2.125 -9.787 5.651 1.00 0.69 H new ATOM 0 HD2 PRO A 19 0.158 -8.365 5.281 1.00 0.63 H new ATOM 0 HD3 PRO A 19 -1.002 -8.516 3.976 1.00 0.63 H new ATOM 113 N GLN A 20 -1.444 -5.590 7.566 1.00 0.65 N ATOM 114 CA GLN A 20 -1.346 -4.744 8.789 1.00 0.68 C ATOM 115 C GLN A 20 -1.509 -3.274 8.389 1.00 0.62 C ATOM 116 O GLN A 20 -2.322 -2.554 8.935 1.00 0.62 O ATOM 117 CB GLN A 20 0.053 -4.961 9.425 1.00 0.79 C ATOM 118 CG GLN A 20 -0.064 -5.572 10.824 1.00 1.36 C ATOM 119 CD GLN A 20 1.336 -5.929 11.326 1.00 1.92 C ATOM 120 OE1 GLN A 20 2.155 -6.420 10.575 1.00 2.32 O ATOM 121 NE2 GLN A 20 1.652 -5.693 12.570 1.00 2.69 N ATOM 0 H GLN A 20 -0.619 -6.154 7.364 1.00 0.65 H new ATOM 0 HA GLN A 20 -2.123 -5.012 9.505 1.00 0.68 H new ATOM 0 HB2 GLN A 20 0.648 -5.616 8.788 1.00 0.79 H new ATOM 0 HB3 GLN A 20 0.580 -4.009 9.484 1.00 0.79 H new ATOM 0 HG2 GLN A 20 -0.540 -4.867 11.505 1.00 1.36 H new ATOM 0 HG3 GLN A 20 -0.693 -6.462 10.796 1.00 1.36 H new ATOM 0 HE21 GLN A 20 0.965 -5.281 13.201 1.00 2.69 H new ATOM 0 HE22 GLN A 20 2.586 -5.921 12.911 1.00 2.69 H new ATOM 130 N GLU A 21 -0.735 -2.829 7.443 1.00 0.60 N ATOM 131 CA GLU A 21 -0.834 -1.413 7.012 1.00 0.60 C ATOM 132 C GLU A 21 -2.236 -1.157 6.468 1.00 0.53 C ATOM 133 O GLU A 21 -2.834 -0.130 6.721 1.00 0.55 O ATOM 134 CB GLU A 21 0.201 -1.146 5.924 1.00 0.62 C ATOM 135 CG GLU A 21 1.602 -1.239 6.533 1.00 0.73 C ATOM 136 CD GLU A 21 2.651 -0.931 5.465 1.00 1.35 C ATOM 137 OE1 GLU A 21 2.848 -1.765 4.597 1.00 2.03 O ATOM 138 OE2 GLU A 21 3.245 0.132 5.537 1.00 2.14 O ATOM 0 H GLU A 21 -0.038 -3.386 6.950 1.00 0.60 H new ATOM 0 HA GLU A 21 -0.646 -0.750 7.857 1.00 0.60 H new ATOM 0 HB2 GLU A 21 0.093 -1.870 5.116 1.00 0.62 H new ATOM 0 HB3 GLU A 21 0.044 -0.159 5.490 1.00 0.62 H new ATOM 0 HG2 GLU A 21 1.696 -0.537 7.361 1.00 0.73 H new ATOM 0 HG3 GLU A 21 1.766 -2.237 6.940 1.00 0.73 H new ATOM 145 N ILE A 22 -2.772 -2.091 5.735 1.00 0.49 N ATOM 146 CA ILE A 22 -4.143 -1.903 5.194 1.00 0.49 C ATOM 147 C ILE A 22 -5.136 -1.901 6.358 1.00 0.55 C ATOM 148 O ILE A 22 -5.968 -1.023 6.472 1.00 0.56 O ATOM 149 CB ILE A 22 -4.480 -3.035 4.220 1.00 0.50 C ATOM 150 CG1 ILE A 22 -3.570 -2.929 2.991 1.00 0.47 C ATOM 151 CG2 ILE A 22 -5.944 -2.913 3.787 1.00 0.59 C ATOM 152 CD1 ILE A 22 -3.712 -4.183 2.122 1.00 0.52 C ATOM 0 H ILE A 22 -2.322 -2.972 5.489 1.00 0.49 H new ATOM 0 HA ILE A 22 -4.202 -0.955 4.658 1.00 0.49 H new ATOM 0 HB ILE A 22 -4.326 -3.998 4.706 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -3.831 -2.044 2.411 1.00 0.47 H new ATOM 0 HG13 ILE A 22 -2.533 -2.810 3.306 1.00 0.47 H new ATOM 0 HG21 ILE A 22 -6.187 -3.718 3.093 1.00 0.59 H new ATOM 0 HG22 ILE A 22 -6.589 -2.982 4.663 1.00 0.59 H new ATOM 0 HG23 ILE A 22 -6.099 -1.952 3.296 1.00 0.59 H new ATOM 0 HD11 ILE A 22 -3.062 -4.098 1.251 1.00 0.52 H new ATOM 0 HD12 ILE A 22 -3.429 -5.061 2.702 1.00 0.52 H new ATOM 0 HD13 ILE A 22 -4.747 -4.283 1.794 1.00 0.52 H new ATOM 164 N MET A 23 -5.057 -2.876 7.230 1.00 0.63 N ATOM 165 CA MET A 23 -5.993 -2.932 8.392 1.00 0.73 C ATOM 166 C MET A 23 -6.123 -1.551 9.037 1.00 0.70 C ATOM 167 O MET A 23 -7.138 -1.227 9.622 1.00 0.75 O ATOM 168 CB MET A 23 -5.427 -3.906 9.445 1.00 0.90 C ATOM 169 CG MET A 23 -5.763 -5.383 9.104 1.00 1.12 C ATOM 170 SD MET A 23 -6.888 -6.062 10.357 1.00 1.87 S ATOM 171 CE MET A 23 -5.704 -6.158 11.730 1.00 1.47 C ATOM 0 H MET A 23 -4.381 -3.638 7.185 1.00 0.63 H new ATOM 0 HA MET A 23 -6.970 -3.264 8.041 1.00 0.73 H new ATOM 0 HB2 MET A 23 -4.346 -3.785 9.508 1.00 0.90 H new ATOM 0 HB3 MET A 23 -5.834 -3.658 10.425 1.00 0.90 H new ATOM 0 HG2 MET A 23 -6.224 -5.443 8.118 1.00 1.12 H new ATOM 0 HG3 MET A 23 -4.848 -5.974 9.065 1.00 1.12 H new ATOM 0 HE1 MET A 23 -6.062 -6.874 12.470 1.00 1.47 H new ATOM 0 HE2 MET A 23 -4.734 -6.481 11.352 1.00 1.47 H new ATOM 0 HE3 MET A 23 -5.604 -5.177 12.194 1.00 1.47 H new ATOM 181 N ALA A 24 -5.104 -0.745 8.968 1.00 0.66 N ATOM 182 CA ALA A 24 -5.183 0.592 9.615 1.00 0.68 C ATOM 183 C ALA A 24 -6.006 1.542 8.740 1.00 0.59 C ATOM 184 O ALA A 24 -6.335 2.640 9.143 1.00 0.60 O ATOM 185 CB ALA A 24 -3.758 1.139 9.808 1.00 0.74 C ATOM 0 H ALA A 24 -4.224 -0.952 8.495 1.00 0.66 H new ATOM 0 HA ALA A 24 -5.670 0.507 10.586 1.00 0.68 H new ATOM 0 HB1 ALA A 24 -3.806 2.119 10.282 1.00 0.74 H new ATOM 0 HB2 ALA A 24 -3.189 0.457 10.441 1.00 0.74 H new ATOM 0 HB3 ALA A 24 -3.268 1.228 8.838 1.00 0.74 H new ATOM 191 N ALA A 25 -6.351 1.128 7.550 1.00 0.53 N ATOM 192 CA ALA A 25 -7.162 2.007 6.658 1.00 0.49 C ATOM 193 C ALA A 25 -8.649 1.853 7.002 1.00 0.50 C ATOM 194 O ALA A 25 -9.174 0.758 7.047 1.00 0.51 O ATOM 195 CB ALA A 25 -6.931 1.601 5.202 1.00 0.50 C ATOM 0 H ALA A 25 -6.106 0.219 7.157 1.00 0.53 H new ATOM 0 HA ALA A 25 -6.863 3.046 6.799 1.00 0.49 H new ATOM 0 HB1 ALA A 25 -7.522 2.241 4.548 1.00 0.50 H new ATOM 0 HB2 ALA A 25 -5.874 1.709 4.957 1.00 0.50 H new ATOM 0 HB3 ALA A 25 -7.232 0.563 5.062 1.00 0.50 H new ATOM 201 N ASP A 26 -9.330 2.941 7.243 1.00 0.55 N ATOM 202 CA ASP A 26 -10.783 2.857 7.580 1.00 0.60 C ATOM 203 C ASP A 26 -11.550 2.200 6.427 1.00 0.61 C ATOM 204 O ASP A 26 -12.405 1.362 6.633 1.00 0.65 O ATOM 205 CB ASP A 26 -11.330 4.274 7.803 1.00 0.68 C ATOM 206 CG ASP A 26 -10.952 4.764 9.202 1.00 1.49 C ATOM 207 OD1 ASP A 26 -9.793 5.088 9.402 1.00 2.21 O ATOM 208 OD2 ASP A 26 -11.828 4.803 10.051 1.00 2.29 O ATOM 0 H ASP A 26 -8.944 3.885 7.221 1.00 0.55 H new ATOM 0 HA ASP A 26 -10.909 2.260 8.483 1.00 0.60 H new ATOM 0 HB2 ASP A 26 -10.927 4.951 7.050 1.00 0.68 H new ATOM 0 HB3 ASP A 26 -12.414 4.277 7.688 1.00 0.68 H new ATOM 213 N GLY A 27 -11.258 2.588 5.218 1.00 0.62 N ATOM 214 CA GLY A 27 -11.977 2.011 4.048 1.00 0.66 C ATOM 215 C GLY A 27 -11.937 0.482 4.093 1.00 0.59 C ATOM 216 O GLY A 27 -12.686 -0.177 3.402 1.00 0.61 O ATOM 0 H GLY A 27 -10.548 3.284 4.988 1.00 0.62 H new ATOM 0 HA2 GLY A 27 -13.012 2.353 4.045 1.00 0.66 H new ATOM 0 HA3 GLY A 27 -11.521 2.365 3.123 1.00 0.66 H new ATOM 220 N MET A 28 -11.063 -0.089 4.886 1.00 0.54 N ATOM 221 CA MET A 28 -10.963 -1.585 4.963 1.00 0.49 C ATOM 222 C MET A 28 -10.991 -2.035 6.431 1.00 0.51 C ATOM 223 O MET A 28 -9.964 -2.310 7.019 1.00 0.51 O ATOM 224 CB MET A 28 -9.651 -2.016 4.302 1.00 0.47 C ATOM 225 CG MET A 28 -9.416 -1.149 3.059 1.00 0.61 C ATOM 226 SD MET A 28 -8.260 -1.974 1.943 1.00 1.05 S ATOM 227 CE MET A 28 -8.391 -0.787 0.584 1.00 0.58 C ATOM 0 H MET A 28 -10.411 0.416 5.486 1.00 0.54 H new ATOM 0 HA MET A 28 -11.806 -2.045 4.447 1.00 0.49 H new ATOM 0 HB2 MET A 28 -8.822 -1.906 5.001 1.00 0.47 H new ATOM 0 HB3 MET A 28 -9.696 -3.069 4.025 1.00 0.47 H new ATOM 0 HG2 MET A 28 -10.361 -0.967 2.548 1.00 0.61 H new ATOM 0 HG3 MET A 28 -9.020 -0.177 3.353 1.00 0.61 H new ATOM 0 HE1 MET A 28 -8.579 -1.320 -0.348 1.00 0.58 H new ATOM 0 HE2 MET A 28 -9.213 -0.098 0.780 1.00 0.58 H new ATOM 0 HE3 MET A 28 -7.460 -0.226 0.499 1.00 0.58 H new ATOM 237 N PRO A 29 -12.161 -2.098 7.023 1.00 0.56 N ATOM 238 CA PRO A 29 -12.329 -2.508 8.450 1.00 0.62 C ATOM 239 C PRO A 29 -12.359 -4.028 8.629 1.00 0.62 C ATOM 240 O PRO A 29 -12.427 -4.776 7.674 1.00 0.62 O ATOM 241 CB PRO A 29 -13.688 -1.915 8.810 1.00 0.71 C ATOM 242 CG PRO A 29 -14.469 -2.016 7.540 1.00 0.69 C ATOM 243 CD PRO A 29 -13.465 -1.786 6.402 1.00 0.60 C ATOM 0 HA PRO A 29 -11.503 -2.166 9.074 1.00 0.62 H new ATOM 0 HB2 PRO A 29 -14.165 -2.470 9.618 1.00 0.71 H new ATOM 0 HB3 PRO A 29 -13.598 -0.881 9.143 1.00 0.71 H new ATOM 0 HG2 PRO A 29 -14.942 -2.994 7.450 1.00 0.69 H new ATOM 0 HG3 PRO A 29 -15.266 -1.273 7.513 1.00 0.69 H new ATOM 0 HD2 PRO A 29 -13.669 -2.434 5.550 1.00 0.60 H new ATOM 0 HD3 PRO A 29 -13.500 -0.759 6.037 1.00 0.60 H new ATOM 251 N GLY A 30 -12.303 -4.488 9.853 1.00 0.65 N ATOM 252 CA GLY A 30 -12.321 -5.956 10.119 1.00 0.68 C ATOM 253 C GLY A 30 -10.896 -6.415 10.400 1.00 0.66 C ATOM 254 O GLY A 30 -9.946 -5.706 10.131 1.00 0.63 O ATOM 0 H GLY A 30 -12.245 -3.903 10.686 1.00 0.65 H new ATOM 0 HA2 GLY A 30 -12.965 -6.179 10.970 1.00 0.68 H new ATOM 0 HA3 GLY A 30 -12.729 -6.491 9.262 1.00 0.68 H new ATOM 258 N SER A 31 -10.727 -7.583 10.947 1.00 0.71 N ATOM 259 CA SER A 31 -9.351 -8.062 11.249 1.00 0.74 C ATOM 260 C SER A 31 -8.650 -8.410 9.938 1.00 0.70 C ATOM 261 O SER A 31 -9.127 -8.087 8.868 1.00 0.67 O ATOM 262 CB SER A 31 -9.428 -9.307 12.133 1.00 0.81 C ATOM 263 OG SER A 31 -10.193 -10.306 11.471 1.00 0.88 O ATOM 0 H SER A 31 -11.478 -8.226 11.198 1.00 0.71 H new ATOM 0 HA SER A 31 -8.794 -7.284 11.771 1.00 0.74 H new ATOM 0 HB2 SER A 31 -8.426 -9.680 12.344 1.00 0.81 H new ATOM 0 HB3 SER A 31 -9.884 -9.059 13.092 1.00 0.81 H new ATOM 0 HG SER A 31 -10.243 -11.106 12.034 1.00 0.88 H new ATOM 269 N VAL A 32 -7.517 -9.051 10.002 1.00 0.74 N ATOM 270 CA VAL A 32 -6.800 -9.388 8.743 1.00 0.75 C ATOM 271 C VAL A 32 -7.740 -10.182 7.836 1.00 0.74 C ATOM 272 O VAL A 32 -7.884 -9.884 6.666 1.00 0.72 O ATOM 273 CB VAL A 32 -5.564 -10.241 9.061 1.00 0.83 C ATOM 274 CG1 VAL A 32 -4.790 -10.582 7.755 1.00 0.90 C ATOM 275 CG2 VAL A 32 -4.662 -9.468 10.031 1.00 0.89 C ATOM 0 H VAL A 32 -7.061 -9.353 10.863 1.00 0.74 H new ATOM 0 HA VAL A 32 -6.485 -8.471 8.246 1.00 0.75 H new ATOM 0 HB VAL A 32 -5.877 -11.178 9.522 1.00 0.83 H new ATOM 0 HG11 VAL A 32 -3.916 -11.187 7.997 1.00 0.90 H new ATOM 0 HG12 VAL A 32 -5.441 -11.138 7.081 1.00 0.90 H new ATOM 0 HG13 VAL A 32 -4.469 -9.660 7.271 1.00 0.90 H new ATOM 0 HG21 VAL A 32 -3.781 -10.066 10.263 1.00 0.89 H new ATOM 0 HG22 VAL A 32 -4.353 -8.529 9.571 1.00 0.89 H new ATOM 0 HG23 VAL A 32 -5.211 -9.258 10.949 1.00 0.89 H new ATOM 285 N ALA A 33 -8.381 -11.189 8.360 1.00 0.76 N ATOM 286 CA ALA A 33 -9.309 -11.996 7.521 1.00 0.78 C ATOM 287 C ALA A 33 -10.420 -11.096 6.974 1.00 0.73 C ATOM 288 O ALA A 33 -10.828 -11.221 5.837 1.00 0.74 O ATOM 289 CB ALA A 33 -9.926 -13.109 8.370 1.00 0.84 C ATOM 0 H ALA A 33 -8.302 -11.488 9.332 1.00 0.76 H new ATOM 0 HA ALA A 33 -8.757 -12.435 6.690 1.00 0.78 H new ATOM 0 HB1 ALA A 33 -10.606 -13.700 7.756 1.00 0.84 H new ATOM 0 HB2 ALA A 33 -9.135 -13.751 8.758 1.00 0.84 H new ATOM 0 HB3 ALA A 33 -10.477 -12.669 9.201 1.00 0.84 H new ATOM 295 N GLY A 34 -10.919 -10.190 7.772 1.00 0.70 N ATOM 296 CA GLY A 34 -12.006 -9.293 7.281 1.00 0.68 C ATOM 297 C GLY A 34 -11.544 -8.607 5.997 1.00 0.63 C ATOM 298 O GLY A 34 -12.288 -8.490 5.043 1.00 0.65 O ATOM 0 H GLY A 34 -10.624 -10.033 8.736 1.00 0.70 H new ATOM 0 HA2 GLY A 34 -12.913 -9.868 7.095 1.00 0.68 H new ATOM 0 HA3 GLY A 34 -12.250 -8.548 8.039 1.00 0.68 H new ATOM 302 N VAL A 35 -10.314 -8.175 5.953 1.00 0.59 N ATOM 303 CA VAL A 35 -9.805 -7.525 4.715 1.00 0.56 C ATOM 304 C VAL A 35 -9.821 -8.565 3.588 1.00 0.59 C ATOM 305 O VAL A 35 -10.223 -8.291 2.474 1.00 0.60 O ATOM 306 CB VAL A 35 -8.366 -7.042 4.951 1.00 0.55 C ATOM 307 CG1 VAL A 35 -7.713 -6.667 3.616 1.00 0.55 C ATOM 308 CG2 VAL A 35 -8.377 -5.817 5.876 1.00 0.54 C ATOM 0 H VAL A 35 -9.643 -8.244 6.718 1.00 0.59 H new ATOM 0 HA VAL A 35 -10.428 -6.671 4.448 1.00 0.56 H new ATOM 0 HB VAL A 35 -7.795 -7.845 5.416 1.00 0.55 H new ATOM 0 HG11 VAL A 35 -6.693 -6.326 3.793 1.00 0.55 H new ATOM 0 HG12 VAL A 35 -7.696 -7.539 2.962 1.00 0.55 H new ATOM 0 HG13 VAL A 35 -8.285 -5.869 3.142 1.00 0.55 H new ATOM 0 HG21 VAL A 35 -7.355 -5.477 6.041 1.00 0.54 H new ATOM 0 HG22 VAL A 35 -8.955 -5.017 5.414 1.00 0.54 H new ATOM 0 HG23 VAL A 35 -8.829 -6.086 6.831 1.00 0.54 H new ATOM 318 N HIS A 36 -9.389 -9.763 3.884 1.00 0.65 N ATOM 319 CA HIS A 36 -9.374 -10.844 2.856 1.00 0.71 C ATOM 320 C HIS A 36 -10.796 -11.091 2.355 1.00 0.76 C ATOM 321 O HIS A 36 -11.023 -11.313 1.182 1.00 0.80 O ATOM 322 CB HIS A 36 -8.826 -12.132 3.476 1.00 0.80 C ATOM 323 CG HIS A 36 -7.329 -12.050 3.589 1.00 0.80 C ATOM 324 ND1 HIS A 36 -6.686 -11.150 4.425 1.00 0.89 N ATOM 325 CD2 HIS A 36 -6.337 -12.764 2.975 1.00 0.89 C ATOM 326 CE1 HIS A 36 -5.360 -11.350 4.287 1.00 1.01 C ATOM 327 NE2 HIS A 36 -5.095 -12.325 3.416 1.00 1.02 N ATOM 0 H HIS A 36 -9.043 -10.040 4.803 1.00 0.65 H new ATOM 0 HA HIS A 36 -8.740 -10.541 2.023 1.00 0.71 H new ATOM 0 HB2 HIS A 36 -9.266 -12.287 4.461 1.00 0.80 H new ATOM 0 HB3 HIS A 36 -9.107 -12.989 2.863 1.00 0.80 H new ATOM 0 HD1 HIS A 36 -7.134 -10.463 5.032 1.00 0.89 H new ATOM 0 HD2 HIS A 36 -6.496 -13.552 2.254 1.00 0.89 H new ATOM 0 HE1 HIS A 36 -4.604 -10.789 4.817 1.00 1.01 H new ATOM 335 N TYR A 37 -11.757 -11.062 3.235 1.00 0.79 N ATOM 336 CA TYR A 37 -13.158 -11.304 2.805 1.00 0.86 C ATOM 337 C TYR A 37 -13.503 -10.319 1.691 1.00 0.85 C ATOM 338 O TYR A 37 -14.077 -10.678 0.682 1.00 0.92 O ATOM 339 CB TYR A 37 -14.093 -11.069 3.996 1.00 0.90 C ATOM 340 CG TYR A 37 -15.529 -11.277 3.573 1.00 1.02 C ATOM 341 CD1 TYR A 37 -16.272 -10.197 3.080 1.00 1.06 C ATOM 342 CD2 TYR A 37 -16.118 -12.543 3.676 1.00 1.14 C ATOM 343 CE1 TYR A 37 -17.604 -10.383 2.690 1.00 1.19 C ATOM 344 CE2 TYR A 37 -17.450 -12.729 3.286 1.00 1.27 C ATOM 345 CZ TYR A 37 -18.193 -11.649 2.793 1.00 1.29 C ATOM 346 OH TYR A 37 -19.506 -11.831 2.410 1.00 1.43 O ATOM 0 H TYR A 37 -11.632 -10.881 4.231 1.00 0.79 H new ATOM 0 HA TYR A 37 -13.272 -12.327 2.446 1.00 0.86 H new ATOM 0 HB2 TYR A 37 -13.841 -11.752 4.807 1.00 0.90 H new ATOM 0 HB3 TYR A 37 -13.961 -10.057 4.379 1.00 0.90 H new ATOM 0 HD1 TYR A 37 -15.818 -9.220 3.001 1.00 1.06 H new ATOM 0 HD2 TYR A 37 -15.545 -13.376 4.056 1.00 1.14 H new ATOM 0 HE1 TYR A 37 -18.177 -9.550 2.310 1.00 1.19 H new ATOM 0 HE2 TYR A 37 -17.904 -13.706 3.365 1.00 1.27 H new ATOM 0 HH TYR A 37 -19.759 -12.768 2.544 1.00 1.43 H new ATOM 356 N ARG A 38 -13.153 -9.079 1.869 1.00 0.79 N ATOM 357 CA ARG A 38 -13.450 -8.060 0.828 1.00 0.83 C ATOM 358 C ARG A 38 -12.624 -8.341 -0.434 1.00 0.77 C ATOM 359 O ARG A 38 -13.138 -8.356 -1.535 1.00 0.82 O ATOM 360 CB ARG A 38 -13.094 -6.684 1.381 1.00 0.86 C ATOM 361 CG ARG A 38 -13.693 -5.602 0.487 1.00 1.24 C ATOM 362 CD ARG A 38 -13.431 -4.235 1.114 1.00 1.25 C ATOM 363 NE ARG A 38 -14.244 -3.203 0.420 1.00 1.60 N ATOM 364 CZ ARG A 38 -14.449 -2.052 0.994 1.00 2.01 C ATOM 365 NH1 ARG A 38 -13.940 -1.815 2.170 1.00 2.40 N ATOM 366 NH2 ARG A 38 -15.166 -1.142 0.396 1.00 2.72 N ATOM 0 H ARG A 38 -12.671 -8.725 2.695 1.00 0.79 H new ATOM 0 HA ARG A 38 -14.508 -8.097 0.566 1.00 0.83 H new ATOM 0 HB2 ARG A 38 -13.473 -6.581 2.398 1.00 0.86 H new ATOM 0 HB3 ARG A 38 -12.011 -6.570 1.431 1.00 0.86 H new ATOM 0 HG2 ARG A 38 -13.252 -5.650 -0.509 1.00 1.24 H new ATOM 0 HG3 ARG A 38 -14.765 -5.762 0.369 1.00 1.24 H new ATOM 0 HD2 ARG A 38 -13.681 -4.256 2.175 1.00 1.25 H new ATOM 0 HD3 ARG A 38 -12.372 -3.987 1.041 1.00 1.25 H new ATOM 0 HE ARG A 38 -14.639 -3.395 -0.501 1.00 1.60 H new ATOM 0 HH11 ARG A 38 -13.383 -2.530 2.638 1.00 2.40 H new ATOM 0 HH12 ARG A 38 -14.099 -0.915 2.622 1.00 2.40 H new ATOM 0 HH21 ARG A 38 -15.567 -1.331 -0.523 1.00 2.72 H new ATOM 0 HH22 ARG A 38 -15.326 -0.241 0.847 1.00 2.72 H new ATOM 380 N ALA A 39 -11.343 -8.558 -0.281 1.00 0.71 N ATOM 381 CA ALA A 39 -10.476 -8.830 -1.466 1.00 0.73 C ATOM 382 C ALA A 39 -10.788 -10.220 -2.023 1.00 0.78 C ATOM 383 O ALA A 39 -10.165 -10.679 -2.960 1.00 0.79 O ATOM 384 CB ALA A 39 -9.003 -8.764 -1.048 1.00 0.76 C ATOM 0 H ALA A 39 -10.859 -8.558 0.617 1.00 0.71 H new ATOM 0 HA ALA A 39 -10.669 -8.082 -2.235 1.00 0.73 H new ATOM 0 HB1 ALA A 39 -8.370 -8.963 -1.913 1.00 0.76 H new ATOM 0 HB2 ALA A 39 -8.780 -7.772 -0.655 1.00 0.76 H new ATOM 0 HB3 ALA A 39 -8.810 -9.511 -0.278 1.00 0.76 H new ATOM 390 N ASN A 40 -11.756 -10.886 -1.461 1.00 0.92 N ATOM 391 CA ASN A 40 -12.120 -12.238 -1.967 1.00 1.04 C ATOM 392 C ASN A 40 -12.923 -12.097 -3.262 1.00 1.00 C ATOM 393 O ASN A 40 -12.677 -12.777 -4.239 1.00 1.01 O ATOM 394 CB ASN A 40 -12.960 -12.965 -0.917 1.00 1.25 C ATOM 395 CG ASN A 40 -13.097 -14.437 -1.305 1.00 1.80 C ATOM 396 OD1 ASN A 40 -12.961 -14.789 -2.461 1.00 2.51 O ATOM 397 ND2 ASN A 40 -13.356 -15.321 -0.381 1.00 2.25 N ATOM 0 H ASN A 40 -12.311 -10.553 -0.673 1.00 0.92 H new ATOM 0 HA ASN A 40 -11.214 -12.811 -2.164 1.00 1.04 H new ATOM 0 HB2 ASN A 40 -12.491 -12.878 0.063 1.00 1.25 H new ATOM 0 HB3 ASN A 40 -13.945 -12.505 -0.841 1.00 1.25 H new ATOM 0 HD21 ASN A 40 -13.444 -16.307 -0.629 1.00 2.25 H new ATOM 0 HD22 ASN A 40 -13.470 -15.027 0.589 1.00 2.25 H new ATOM 404 N VAL A 41 -13.888 -11.216 -3.271 1.00 1.02 N ATOM 405 CA VAL A 41 -14.719 -11.025 -4.495 1.00 1.05 C ATOM 406 C VAL A 41 -13.870 -10.363 -5.583 1.00 0.93 C ATOM 407 O VAL A 41 -13.957 -10.702 -6.747 1.00 0.95 O ATOM 408 CB VAL A 41 -15.915 -10.127 -4.161 1.00 1.16 C ATOM 409 CG1 VAL A 41 -16.654 -9.745 -5.447 1.00 1.23 C ATOM 410 CG2 VAL A 41 -16.868 -10.875 -3.226 1.00 1.33 C ATOM 0 H VAL A 41 -14.137 -10.619 -2.482 1.00 1.02 H new ATOM 0 HA VAL A 41 -15.078 -11.991 -4.850 1.00 1.05 H new ATOM 0 HB VAL A 41 -15.559 -9.221 -3.671 1.00 1.16 H new ATOM 0 HG11 VAL A 41 -17.503 -9.107 -5.203 1.00 1.23 H new ATOM 0 HG12 VAL A 41 -15.976 -9.209 -6.111 1.00 1.23 H new ATOM 0 HG13 VAL A 41 -17.010 -10.648 -5.944 1.00 1.23 H new ATOM 0 HG21 VAL A 41 -17.719 -10.237 -2.988 1.00 1.33 H new ATOM 0 HG22 VAL A 41 -17.221 -11.783 -3.716 1.00 1.33 H new ATOM 0 HG23 VAL A 41 -16.344 -11.139 -2.307 1.00 1.33 H new ATOM 420 N GLN A 42 -13.051 -9.418 -5.211 1.00 0.86 N ATOM 421 CA GLN A 42 -12.195 -8.724 -6.215 1.00 0.82 C ATOM 422 C GLN A 42 -10.926 -9.542 -6.460 1.00 0.72 C ATOM 423 O GLN A 42 -10.442 -10.234 -5.586 1.00 0.71 O ATOM 424 CB GLN A 42 -11.804 -7.339 -5.683 1.00 0.83 C ATOM 425 CG GLN A 42 -13.068 -6.506 -5.322 1.00 1.05 C ATOM 426 CD GLN A 42 -13.138 -5.236 -6.182 1.00 1.56 C ATOM 427 OE1 GLN A 42 -12.134 -4.594 -6.420 1.00 2.34 O ATOM 428 NE2 GLN A 42 -14.289 -4.845 -6.656 1.00 2.11 N ATOM 0 H GLN A 42 -12.937 -9.095 -4.250 1.00 0.86 H new ATOM 0 HA GLN A 42 -12.749 -8.618 -7.148 1.00 0.82 H new ATOM 0 HB2 GLN A 42 -11.172 -7.449 -4.802 1.00 0.83 H new ATOM 0 HB3 GLN A 42 -11.216 -6.809 -6.433 1.00 0.83 H new ATOM 0 HG2 GLN A 42 -13.964 -7.107 -5.477 1.00 1.05 H new ATOM 0 HG3 GLN A 42 -13.044 -6.237 -4.266 1.00 1.05 H new ATOM 0 HE21 GLN A 42 -15.132 -5.383 -6.457 1.00 2.11 H new ATOM 0 HE22 GLN A 42 -14.346 -4.001 -7.226 1.00 2.11 H new ATOM 437 N GLY A 43 -10.377 -9.460 -7.642 1.00 0.76 N ATOM 438 CA GLY A 43 -9.130 -10.221 -7.950 1.00 0.77 C ATOM 439 C GLY A 43 -7.919 -9.335 -7.654 1.00 0.64 C ATOM 440 O GLY A 43 -7.139 -9.019 -8.530 1.00 0.67 O ATOM 0 H GLY A 43 -10.739 -8.897 -8.411 1.00 0.76 H new ATOM 0 HA2 GLY A 43 -9.086 -11.130 -7.351 1.00 0.77 H new ATOM 0 HA3 GLY A 43 -9.125 -10.528 -8.996 1.00 0.77 H new ATOM 444 N TRP A 44 -7.758 -8.928 -6.424 1.00 0.60 N ATOM 445 CA TRP A 44 -6.599 -8.057 -6.076 1.00 0.58 C ATOM 446 C TRP A 44 -5.302 -8.785 -6.415 1.00 0.54 C ATOM 447 O TRP A 44 -5.222 -9.996 -6.349 1.00 0.56 O ATOM 448 CB TRP A 44 -6.599 -7.754 -4.571 1.00 0.70 C ATOM 449 CG TRP A 44 -7.670 -6.769 -4.229 1.00 0.60 C ATOM 450 CD1 TRP A 44 -8.743 -6.477 -4.996 1.00 0.67 C ATOM 451 CD2 TRP A 44 -7.779 -5.940 -3.037 1.00 0.50 C ATOM 452 NE1 TRP A 44 -9.514 -5.530 -4.343 1.00 0.65 N ATOM 453 CE2 TRP A 44 -8.958 -5.166 -3.132 1.00 0.56 C ATOM 454 CE3 TRP A 44 -6.978 -5.789 -1.891 1.00 0.43 C ATOM 455 CZ2 TRP A 44 -9.329 -4.276 -2.124 1.00 0.58 C ATOM 456 CZ3 TRP A 44 -7.343 -4.897 -0.879 1.00 0.42 C ATOM 457 CH2 TRP A 44 -8.519 -4.141 -0.993 1.00 0.51 C ATOM 0 H TRP A 44 -8.377 -9.160 -5.647 1.00 0.60 H new ATOM 0 HA TRP A 44 -6.677 -7.128 -6.640 1.00 0.58 H new ATOM 0 HB2 TRP A 44 -6.753 -8.676 -4.010 1.00 0.70 H new ATOM 0 HB3 TRP A 44 -5.627 -7.359 -4.275 1.00 0.70 H new ATOM 0 HD1 TRP A 44 -8.963 -6.911 -5.960 1.00 0.67 H new ATOM 0 HE1 TRP A 44 -10.385 -5.148 -4.711 1.00 0.65 H new ATOM 0 HE3 TRP A 44 -6.072 -6.368 -1.792 1.00 0.43 H new ATOM 0 HZ2 TRP A 44 -10.235 -3.696 -2.217 1.00 0.58 H new ATOM 0 HZ3 TRP A 44 -6.717 -4.789 -0.006 1.00 0.42 H new ATOM 0 HH2 TRP A 44 -8.798 -3.455 -0.207 1.00 0.51 H new ATOM 468 N THR A 45 -4.275 -8.056 -6.738 1.00 0.54 N ATOM 469 CA THR A 45 -2.974 -8.705 -7.035 1.00 0.55 C ATOM 470 C THR A 45 -2.372 -9.129 -5.692 1.00 0.56 C ATOM 471 O THR A 45 -2.200 -8.317 -4.804 1.00 0.57 O ATOM 472 CB THR A 45 -2.068 -7.696 -7.763 1.00 0.63 C ATOM 473 OG1 THR A 45 -2.370 -7.714 -9.150 1.00 0.99 O ATOM 474 CG2 THR A 45 -0.588 -8.040 -7.561 1.00 0.78 C ATOM 0 H THR A 45 -4.281 -7.038 -6.809 1.00 0.54 H new ATOM 0 HA THR A 45 -3.086 -9.576 -7.680 1.00 0.55 H new ATOM 0 HB THR A 45 -2.250 -6.704 -7.349 1.00 0.63 H new ATOM 0 HG1 THR A 45 -1.797 -7.072 -9.618 1.00 0.99 H new ATOM 0 HG21 THR A 45 0.030 -7.311 -8.086 1.00 0.78 H new ATOM 0 HG22 THR A 45 -0.351 -8.018 -6.497 1.00 0.78 H new ATOM 0 HG23 THR A 45 -0.389 -9.036 -7.956 1.00 0.78 H new ATOM 482 N LYS A 46 -2.082 -10.396 -5.524 1.00 0.57 N ATOM 483 CA LYS A 46 -1.526 -10.880 -4.218 1.00 0.62 C ATOM 484 C LYS A 46 -0.276 -11.725 -4.455 1.00 0.66 C ATOM 485 O LYS A 46 -0.093 -12.311 -5.504 1.00 0.72 O ATOM 486 CB LYS A 46 -2.571 -11.756 -3.521 1.00 0.66 C ATOM 487 CG LYS A 46 -3.877 -10.981 -3.353 1.00 0.63 C ATOM 488 CD LYS A 46 -4.834 -11.774 -2.456 1.00 0.69 C ATOM 489 CE LYS A 46 -5.044 -13.183 -3.013 1.00 1.48 C ATOM 490 NZ LYS A 46 -6.293 -13.756 -2.435 1.00 2.17 N ATOM 0 H LYS A 46 -2.206 -11.118 -6.234 1.00 0.57 H new ATOM 0 HA LYS A 46 -1.273 -10.016 -3.603 1.00 0.62 H new ATOM 0 HB2 LYS A 46 -2.748 -12.659 -4.105 1.00 0.66 H new ATOM 0 HB3 LYS A 46 -2.199 -12.074 -2.547 1.00 0.66 H new ATOM 0 HG2 LYS A 46 -3.678 -10.003 -2.914 1.00 0.63 H new ATOM 0 HG3 LYS A 46 -4.336 -10.806 -4.326 1.00 0.63 H new ATOM 0 HD2 LYS A 46 -4.430 -11.832 -1.445 1.00 0.69 H new ATOM 0 HD3 LYS A 46 -5.791 -11.257 -2.388 1.00 0.69 H new ATOM 0 HE2 LYS A 46 -5.113 -13.151 -4.100 1.00 1.48 H new ATOM 0 HE3 LYS A 46 -4.191 -13.816 -2.767 1.00 1.48 H new ATOM 0 HZ1 LYS A 46 -6.441 -14.715 -2.810 1.00 2.17 H new ATOM 0 HZ2 LYS A 46 -6.208 -13.799 -1.399 1.00 2.17 H new ATOM 0 HZ3 LYS A 46 -7.102 -13.155 -2.692 1.00 2.17 H new ATOM 504 N ARG A 47 0.576 -11.803 -3.468 1.00 0.64 N ATOM 505 CA ARG A 47 1.818 -12.622 -3.593 1.00 0.70 C ATOM 506 C ARG A 47 2.132 -13.248 -2.230 1.00 0.70 C ATOM 507 O ARG A 47 2.066 -12.597 -1.207 1.00 0.74 O ATOM 508 CB ARG A 47 2.979 -11.727 -4.043 1.00 0.74 C ATOM 509 CG ARG A 47 3.208 -10.616 -3.014 1.00 0.71 C ATOM 510 CD ARG A 47 4.268 -9.643 -3.532 1.00 0.89 C ATOM 511 NE ARG A 47 5.570 -10.355 -3.660 1.00 1.37 N ATOM 512 CZ ARG A 47 6.562 -9.791 -4.293 1.00 1.66 C ATOM 513 NH1 ARG A 47 6.429 -8.582 -4.767 1.00 1.75 N ATOM 514 NH2 ARG A 47 7.689 -10.430 -4.440 1.00 2.50 N ATOM 0 H ARG A 47 0.464 -11.330 -2.571 1.00 0.64 H new ATOM 0 HA ARG A 47 1.676 -13.410 -4.333 1.00 0.70 H new ATOM 0 HB2 ARG A 47 3.885 -12.322 -4.157 1.00 0.74 H new ATOM 0 HB3 ARG A 47 2.758 -11.292 -5.018 1.00 0.74 H new ATOM 0 HG2 ARG A 47 2.275 -10.085 -2.824 1.00 0.71 H new ATOM 0 HG3 ARG A 47 3.528 -11.046 -2.065 1.00 0.71 H new ATOM 0 HD2 ARG A 47 3.965 -9.238 -4.498 1.00 0.89 H new ATOM 0 HD3 ARG A 47 4.368 -8.799 -2.850 1.00 0.89 H new ATOM 0 HE ARG A 47 5.686 -11.283 -3.253 1.00 1.37 H new ATOM 0 HH11 ARG A 47 5.550 -8.079 -4.642 1.00 1.75 H new ATOM 0 HH12 ARG A 47 7.204 -8.140 -5.262 1.00 1.75 H new ATOM 0 HH21 ARG A 47 7.795 -11.371 -4.060 1.00 2.50 H new ATOM 0 HH22 ARG A 47 8.464 -9.989 -4.935 1.00 2.50 H new ATOM 678 N VAL A 58 1.421 -12.047 3.070 1.00 0.94 N ATOM 679 CA VAL A 58 0.651 -11.963 1.807 1.00 0.85 C ATOM 680 C VAL A 58 0.530 -10.463 1.581 1.00 0.77 C ATOM 681 O VAL A 58 0.075 -9.750 2.445 1.00 0.83 O ATOM 682 CB VAL A 58 -0.728 -12.674 1.980 1.00 0.99 C ATOM 683 CG1 VAL A 58 -0.890 -13.152 3.428 1.00 1.65 C ATOM 684 CG2 VAL A 58 -1.900 -11.739 1.641 1.00 1.72 C ATOM 0 HA VAL A 58 1.115 -12.459 0.954 1.00 0.85 H new ATOM 0 HB VAL A 58 -0.745 -13.519 1.291 1.00 0.99 H new ATOM 0 HG11 VAL A 58 -1.854 -13.647 3.542 1.00 1.65 H new ATOM 0 HG12 VAL A 58 -0.091 -13.853 3.671 1.00 1.65 H new ATOM 0 HG13 VAL A 58 -0.840 -12.296 4.101 1.00 1.65 H new ATOM 0 HG21 VAL A 58 -2.841 -12.272 1.774 1.00 1.72 H new ATOM 0 HG22 VAL A 58 -1.877 -10.873 2.302 1.00 1.72 H new ATOM 0 HG23 VAL A 58 -1.814 -11.408 0.606 1.00 1.72 H new ATOM 694 N GLU A 59 0.986 -9.966 0.468 1.00 0.69 N ATOM 695 CA GLU A 59 0.954 -8.491 0.236 1.00 0.65 C ATOM 696 C GLU A 59 0.014 -8.164 -0.911 1.00 0.58 C ATOM 697 O GLU A 59 -0.197 -8.959 -1.806 1.00 0.59 O ATOM 698 CB GLU A 59 2.374 -8.041 -0.106 1.00 0.69 C ATOM 699 CG GLU A 59 3.249 -8.089 1.160 1.00 0.89 C ATOM 700 CD GLU A 59 4.729 -8.175 0.773 1.00 1.45 C ATOM 701 OE1 GLU A 59 5.022 -8.061 -0.405 1.00 2.18 O ATOM 702 OE2 GLU A 59 5.542 -8.368 1.663 1.00 1.96 O ATOM 0 H GLU A 59 1.381 -10.516 -0.295 1.00 0.69 H new ATOM 0 HA GLU A 59 0.596 -7.974 1.126 1.00 0.65 H new ATOM 0 HB2 GLU A 59 2.795 -8.687 -0.876 1.00 0.69 H new ATOM 0 HB3 GLU A 59 2.358 -7.029 -0.511 1.00 0.69 H new ATOM 0 HG2 GLU A 59 3.074 -7.200 1.766 1.00 0.89 H new ATOM 0 HG3 GLU A 59 2.974 -8.950 1.770 1.00 0.89 H new ATOM 709 N TYR A 60 -0.565 -6.994 -0.873 1.00 0.55 N ATOM 710 CA TYR A 60 -1.522 -6.571 -1.931 1.00 0.51 C ATOM 711 C TYR A 60 -0.949 -5.359 -2.656 1.00 0.49 C ATOM 712 O TYR A 60 -0.404 -4.461 -2.045 1.00 0.53 O ATOM 713 CB TYR A 60 -2.828 -6.170 -1.255 1.00 0.54 C ATOM 714 CG TYR A 60 -3.322 -7.320 -0.414 1.00 0.53 C ATOM 715 CD1 TYR A 60 -2.856 -7.478 0.897 1.00 0.59 C ATOM 716 CD2 TYR A 60 -4.247 -8.224 -0.941 1.00 0.53 C ATOM 717 CE1 TYR A 60 -3.319 -8.543 1.678 1.00 0.64 C ATOM 718 CE2 TYR A 60 -4.708 -9.285 -0.159 1.00 0.57 C ATOM 719 CZ TYR A 60 -4.246 -9.444 1.149 1.00 0.62 C ATOM 720 OH TYR A 60 -4.701 -10.494 1.914 1.00 0.71 O ATOM 0 H TYR A 60 -0.411 -6.303 -0.139 1.00 0.55 H new ATOM 0 HA TYR A 60 -1.692 -7.380 -2.641 1.00 0.51 H new ATOM 0 HB2 TYR A 60 -2.674 -5.288 -0.633 1.00 0.54 H new ATOM 0 HB3 TYR A 60 -3.574 -5.905 -2.005 1.00 0.54 H new ATOM 0 HD1 TYR A 60 -2.141 -6.779 1.305 1.00 0.59 H new ATOM 0 HD2 TYR A 60 -4.605 -8.103 -1.953 1.00 0.53 H new ATOM 0 HE1 TYR A 60 -2.960 -8.668 2.689 1.00 0.64 H new ATOM 0 HE2 TYR A 60 -5.423 -9.984 -0.567 1.00 0.57 H new ATOM 0 HH TYR A 60 -3.997 -10.775 2.536 1.00 0.71 H new ATOM 730 N ASP A 61 -1.070 -5.315 -3.952 1.00 0.47 N ATOM 731 CA ASP A 61 -0.534 -4.148 -4.705 1.00 0.48 C ATOM 732 C ASP A 61 -1.594 -3.049 -4.728 1.00 0.45 C ATOM 733 O ASP A 61 -2.656 -3.213 -5.292 1.00 0.46 O ATOM 734 CB ASP A 61 -0.198 -4.567 -6.136 1.00 0.52 C ATOM 735 CG ASP A 61 0.498 -3.411 -6.856 1.00 1.09 C ATOM 736 OD1 ASP A 61 0.507 -2.320 -6.310 1.00 1.98 O ATOM 737 OD2 ASP A 61 1.010 -3.636 -7.940 1.00 1.60 O ATOM 0 H ASP A 61 -1.516 -6.034 -4.522 1.00 0.47 H new ATOM 0 HA ASP A 61 0.371 -3.781 -4.222 1.00 0.48 H new ATOM 0 HB2 ASP A 61 0.448 -5.445 -6.127 1.00 0.52 H new ATOM 0 HB3 ASP A 61 -1.108 -4.846 -6.668 1.00 0.52 H new ATOM 742 N VAL A 62 -1.319 -1.928 -4.118 1.00 0.46 N ATOM 743 CA VAL A 62 -2.312 -0.820 -4.103 1.00 0.48 C ATOM 744 C VAL A 62 -2.551 -0.322 -5.531 1.00 0.47 C ATOM 745 O VAL A 62 -3.546 0.313 -5.819 1.00 0.50 O ATOM 746 CB VAL A 62 -1.772 0.323 -3.238 1.00 0.55 C ATOM 747 CG1 VAL A 62 -2.703 1.534 -3.340 1.00 1.13 C ATOM 748 CG2 VAL A 62 -1.690 -0.139 -1.780 1.00 1.32 C ATOM 0 H VAL A 62 -0.446 -1.733 -3.628 1.00 0.46 H new ATOM 0 HA VAL A 62 -3.256 -1.177 -3.690 1.00 0.48 H new ATOM 0 HB VAL A 62 -0.779 0.604 -3.589 1.00 0.55 H new ATOM 0 HG11 VAL A 62 -2.315 2.344 -2.723 1.00 1.13 H new ATOM 0 HG12 VAL A 62 -2.760 1.863 -4.378 1.00 1.13 H new ATOM 0 HG13 VAL A 62 -3.698 1.258 -2.992 1.00 1.13 H new ATOM 0 HG21 VAL A 62 -1.306 0.673 -1.162 1.00 1.32 H new ATOM 0 HG22 VAL A 62 -2.683 -0.422 -1.431 1.00 1.32 H new ATOM 0 HG23 VAL A 62 -1.022 -0.997 -1.707 1.00 1.32 H new ATOM 758 N MET A 63 -1.636 -0.587 -6.422 1.00 0.50 N ATOM 759 CA MET A 63 -1.798 -0.111 -7.826 1.00 0.55 C ATOM 760 C MET A 63 -2.836 -0.961 -8.569 1.00 0.55 C ATOM 761 O MET A 63 -3.150 -0.695 -9.712 1.00 0.64 O ATOM 762 CB MET A 63 -0.445 -0.187 -8.547 1.00 0.63 C ATOM 763 CG MET A 63 0.436 0.984 -8.096 1.00 1.21 C ATOM 764 SD MET A 63 -0.256 2.537 -8.744 1.00 1.70 S ATOM 765 CE MET A 63 1.138 3.096 -9.758 1.00 1.58 C ATOM 0 H MET A 63 -0.782 -1.113 -6.239 1.00 0.50 H new ATOM 0 HA MET A 63 -2.148 0.921 -7.812 1.00 0.55 H new ATOM 0 HB2 MET A 63 0.046 -1.134 -8.324 1.00 0.63 H new ATOM 0 HB3 MET A 63 -0.593 -0.151 -9.626 1.00 0.63 H new ATOM 0 HG2 MET A 63 0.485 1.020 -7.008 1.00 1.21 H new ATOM 0 HG3 MET A 63 1.456 0.848 -8.457 1.00 1.21 H new ATOM 0 HE1 MET A 63 0.885 4.043 -10.234 1.00 1.58 H new ATOM 0 HE2 MET A 63 2.016 3.230 -9.127 1.00 1.58 H new ATOM 0 HE3 MET A 63 1.352 2.351 -10.524 1.00 1.58 H new ATOM 775 N SER A 64 -3.377 -1.976 -7.936 1.00 0.52 N ATOM 776 CA SER A 64 -4.403 -2.836 -8.616 1.00 0.57 C ATOM 777 C SER A 64 -5.795 -2.545 -8.044 1.00 0.54 C ATOM 778 O SER A 64 -6.798 -2.901 -8.630 1.00 0.56 O ATOM 779 CB SER A 64 -4.065 -4.310 -8.387 1.00 0.67 C ATOM 780 OG SER A 64 -3.827 -4.531 -7.004 1.00 1.39 O ATOM 0 H SER A 64 -3.153 -2.247 -6.978 1.00 0.52 H new ATOM 0 HA SER A 64 -4.399 -2.616 -9.684 1.00 0.57 H new ATOM 0 HB2 SER A 64 -4.885 -4.940 -8.731 1.00 0.67 H new ATOM 0 HB3 SER A 64 -3.185 -4.587 -8.967 1.00 0.67 H new ATOM 0 HG SER A 64 -3.035 -4.026 -6.724 1.00 1.39 H new ATOM 786 N MET A 65 -5.875 -1.897 -6.910 1.00 0.53 N ATOM 787 CA MET A 65 -7.212 -1.588 -6.323 1.00 0.54 C ATOM 788 C MET A 65 -7.812 -0.357 -7.024 1.00 0.50 C ATOM 789 O MET A 65 -7.086 0.535 -7.417 1.00 0.49 O ATOM 790 CB MET A 65 -7.059 -1.275 -4.832 1.00 0.62 C ATOM 791 CG MET A 65 -6.286 -2.395 -4.132 1.00 1.01 C ATOM 792 SD MET A 65 -6.634 -2.331 -2.355 1.00 1.50 S ATOM 793 CE MET A 65 -4.967 -2.701 -1.756 1.00 1.33 C ATOM 0 H MET A 65 -5.075 -1.570 -6.368 1.00 0.53 H new ATOM 0 HA MET A 65 -7.866 -2.449 -6.458 1.00 0.54 H new ATOM 0 HB2 MET A 65 -6.536 -0.327 -4.704 1.00 0.62 H new ATOM 0 HB3 MET A 65 -8.042 -1.161 -4.374 1.00 0.62 H new ATOM 0 HG2 MET A 65 -6.577 -3.364 -4.538 1.00 1.01 H new ATOM 0 HG3 MET A 65 -5.217 -2.283 -4.310 1.00 1.01 H new ATOM 0 HE1 MET A 65 -5.025 -3.106 -0.746 1.00 1.33 H new ATOM 0 HE2 MET A 65 -4.498 -3.432 -2.414 1.00 1.33 H new ATOM 0 HE3 MET A 65 -4.373 -1.787 -1.747 1.00 1.33 H new ATOM 803 N PRO A 66 -9.120 -0.276 -7.162 1.00 0.55 N ATOM 804 CA PRO A 66 -9.767 0.905 -7.801 1.00 0.57 C ATOM 805 C PRO A 66 -9.151 2.221 -7.298 1.00 0.54 C ATOM 806 O PRO A 66 -8.387 2.232 -6.354 1.00 0.53 O ATOM 807 CB PRO A 66 -11.236 0.795 -7.369 1.00 0.64 C ATOM 808 CG PRO A 66 -11.472 -0.666 -7.127 1.00 0.79 C ATOM 809 CD PRO A 66 -10.116 -1.281 -6.738 1.00 0.65 C ATOM 0 HA PRO A 66 -9.639 0.913 -8.883 1.00 0.57 H new ATOM 0 HB2 PRO A 66 -11.425 1.378 -6.468 1.00 0.64 H new ATOM 0 HB3 PRO A 66 -11.902 1.178 -8.142 1.00 0.64 H new ATOM 0 HG2 PRO A 66 -12.204 -0.812 -6.333 1.00 0.79 H new ATOM 0 HG3 PRO A 66 -11.871 -1.146 -8.021 1.00 0.79 H new ATOM 0 HD2 PRO A 66 -10.058 -1.469 -5.666 1.00 0.65 H new ATOM 0 HD3 PRO A 66 -9.955 -2.236 -7.239 1.00 0.65 H new ATOM 817 N THR A 67 -9.478 3.326 -7.911 1.00 0.58 N ATOM 818 CA THR A 67 -8.911 4.628 -7.453 1.00 0.61 C ATOM 819 C THR A 67 -9.447 4.951 -6.044 1.00 0.59 C ATOM 820 O THR A 67 -8.747 5.498 -5.215 1.00 0.58 O ATOM 821 CB THR A 67 -9.328 5.747 -8.449 1.00 0.71 C ATOM 822 OG1 THR A 67 -10.392 5.266 -9.258 1.00 1.55 O ATOM 823 CG2 THR A 67 -8.160 6.160 -9.363 1.00 1.48 C ATOM 0 H THR A 67 -10.112 3.384 -8.708 1.00 0.58 H new ATOM 0 HA THR A 67 -7.823 4.566 -7.416 1.00 0.61 H new ATOM 0 HB THR A 67 -9.635 6.619 -7.872 1.00 0.71 H new ATOM 0 HG1 THR A 67 -10.665 5.964 -9.889 1.00 1.55 H new ATOM 0 HG21 THR A 67 -8.491 6.944 -10.045 1.00 1.48 H new ATOM 0 HG22 THR A 67 -7.336 6.532 -8.754 1.00 1.48 H new ATOM 0 HG23 THR A 67 -7.825 5.297 -9.938 1.00 1.48 H new ATOM 831 N LYS A 68 -10.690 4.640 -5.784 1.00 0.62 N ATOM 832 CA LYS A 68 -11.286 4.955 -4.447 1.00 0.64 C ATOM 833 C LYS A 68 -10.457 4.354 -3.305 1.00 0.57 C ATOM 834 O LYS A 68 -10.046 5.056 -2.402 1.00 0.57 O ATOM 835 CB LYS A 68 -12.710 4.384 -4.391 1.00 0.71 C ATOM 836 CG LYS A 68 -13.683 5.327 -5.099 1.00 1.23 C ATOM 837 CD LYS A 68 -15.048 4.640 -5.209 1.00 1.69 C ATOM 838 CE LYS A 68 -16.123 5.640 -5.655 1.00 2.38 C ATOM 839 NZ LYS A 68 -17.457 5.145 -5.215 1.00 2.97 N ATOM 0 H LYS A 68 -11.321 4.180 -6.440 1.00 0.62 H new ATOM 0 HA LYS A 68 -11.298 6.038 -4.323 1.00 0.64 H new ATOM 0 HB2 LYS A 68 -12.735 3.402 -4.863 1.00 0.71 H new ATOM 0 HB3 LYS A 68 -13.015 4.247 -3.353 1.00 0.71 H new ATOM 0 HG2 LYS A 68 -13.774 6.261 -4.544 1.00 1.23 H new ATOM 0 HG3 LYS A 68 -13.308 5.581 -6.090 1.00 1.23 H new ATOM 0 HD2 LYS A 68 -14.991 3.818 -5.922 1.00 1.69 H new ATOM 0 HD3 LYS A 68 -15.322 4.208 -4.246 1.00 1.69 H new ATOM 0 HE2 LYS A 68 -15.925 6.622 -5.225 1.00 2.38 H new ATOM 0 HE3 LYS A 68 -16.103 5.756 -6.739 1.00 2.38 H new ATOM 0 HZ1 LYS A 68 -18.192 5.817 -5.513 1.00 2.97 H new ATOM 0 HZ2 LYS A 68 -17.642 4.216 -5.645 1.00 2.97 H new ATOM 0 HZ3 LYS A 68 -17.470 5.055 -4.179 1.00 2.97 H new ATOM 853 N GLU A 69 -10.214 3.075 -3.316 1.00 0.55 N ATOM 854 CA GLU A 69 -9.421 2.482 -2.202 1.00 0.52 C ATOM 855 C GLU A 69 -8.044 3.138 -2.164 1.00 0.49 C ATOM 856 O GLU A 69 -7.508 3.413 -1.109 1.00 0.49 O ATOM 857 CB GLU A 69 -9.271 0.963 -2.393 1.00 0.57 C ATOM 858 CG GLU A 69 -10.561 0.237 -1.975 1.00 0.82 C ATOM 859 CD GLU A 69 -11.626 0.381 -3.065 1.00 1.89 C ATOM 860 OE1 GLU A 69 -11.262 0.666 -4.194 1.00 2.62 O ATOM 861 OE2 GLU A 69 -12.792 0.204 -2.751 1.00 2.58 O ATOM 0 H GLU A 69 -10.524 2.422 -4.035 1.00 0.55 H new ATOM 0 HA GLU A 69 -9.941 2.659 -1.261 1.00 0.52 H new ATOM 0 HB2 GLU A 69 -9.044 0.742 -3.436 1.00 0.57 H new ATOM 0 HB3 GLU A 69 -8.433 0.597 -1.800 1.00 0.57 H new ATOM 0 HG2 GLU A 69 -10.352 -0.818 -1.798 1.00 0.82 H new ATOM 0 HG3 GLU A 69 -10.932 0.650 -1.037 1.00 0.82 H new ATOM 868 N ARG A 70 -7.457 3.385 -3.299 1.00 0.51 N ATOM 869 CA ARG A 70 -6.112 4.013 -3.300 1.00 0.55 C ATOM 870 C ARG A 70 -6.177 5.379 -2.605 1.00 0.56 C ATOM 871 O ARG A 70 -5.341 5.698 -1.790 1.00 0.57 O ATOM 872 CB ARG A 70 -5.613 4.172 -4.741 1.00 0.62 C ATOM 873 CG ARG A 70 -4.152 4.647 -4.734 1.00 1.04 C ATOM 874 CD ARG A 70 -3.495 4.347 -6.085 1.00 1.22 C ATOM 875 NE ARG A 70 -4.327 4.885 -7.196 1.00 1.68 N ATOM 876 CZ ARG A 70 -3.793 5.077 -8.373 1.00 2.12 C ATOM 877 NH1 ARG A 70 -2.516 4.868 -8.553 1.00 2.19 N ATOM 878 NH2 ARG A 70 -4.531 5.489 -9.366 1.00 3.08 N ATOM 0 H ARG A 70 -7.847 3.181 -4.219 1.00 0.51 H new ATOM 0 HA ARG A 70 -5.416 3.375 -2.757 1.00 0.55 H new ATOM 0 HB2 ARG A 70 -5.694 3.223 -5.271 1.00 0.62 H new ATOM 0 HB3 ARG A 70 -6.236 4.890 -5.275 1.00 0.62 H new ATOM 0 HG2 ARG A 70 -4.110 5.717 -4.530 1.00 1.04 H new ATOM 0 HG3 ARG A 70 -3.603 4.148 -3.935 1.00 1.04 H new ATOM 0 HD2 ARG A 70 -2.500 4.790 -6.119 1.00 1.22 H new ATOM 0 HD3 ARG A 70 -3.369 3.271 -6.205 1.00 1.22 H new ATOM 0 HE ARG A 70 -5.311 5.103 -7.039 1.00 1.68 H new ATOM 0 HH11 ARG A 70 -1.936 4.555 -7.775 1.00 2.19 H new ATOM 0 HH12 ARG A 70 -2.099 5.018 -9.472 1.00 2.19 H new ATOM 0 HH21 ARG A 70 -5.526 5.662 -9.224 1.00 3.08 H new ATOM 0 HH22 ARG A 70 -4.113 5.639 -10.284 1.00 3.08 H new ATOM 892 N GLU A 71 -7.169 6.184 -2.891 1.00 0.59 N ATOM 893 CA GLU A 71 -7.249 7.513 -2.210 1.00 0.65 C ATOM 894 C GLU A 71 -7.352 7.291 -0.700 1.00 0.60 C ATOM 895 O GLU A 71 -6.756 8.002 0.085 1.00 0.62 O ATOM 896 CB GLU A 71 -8.476 8.297 -2.697 1.00 0.74 C ATOM 897 CG GLU A 71 -8.199 8.887 -4.083 1.00 1.21 C ATOM 898 CD GLU A 71 -9.362 9.793 -4.494 1.00 1.69 C ATOM 899 OE1 GLU A 71 -10.431 9.648 -3.924 1.00 2.32 O ATOM 900 OE2 GLU A 71 -9.164 10.616 -5.373 1.00 2.24 O ATOM 0 H GLU A 71 -7.916 5.984 -3.556 1.00 0.59 H new ATOM 0 HA GLU A 71 -6.354 8.089 -2.446 1.00 0.65 H new ATOM 0 HB2 GLU A 71 -9.345 7.641 -2.738 1.00 0.74 H new ATOM 0 HB3 GLU A 71 -8.712 9.095 -1.993 1.00 0.74 H new ATOM 0 HG2 GLU A 71 -7.269 9.455 -4.069 1.00 1.21 H new ATOM 0 HG3 GLU A 71 -8.072 8.087 -4.812 1.00 1.21 H new ATOM 907 N GLN A 72 -8.101 6.310 -0.291 1.00 0.57 N ATOM 908 CA GLN A 72 -8.246 6.034 1.164 1.00 0.58 C ATOM 909 C GLN A 72 -6.866 5.700 1.744 1.00 0.54 C ATOM 910 O GLN A 72 -6.522 6.111 2.834 1.00 0.56 O ATOM 911 CB GLN A 72 -9.180 4.832 1.348 1.00 0.62 C ATOM 912 CG GLN A 72 -10.617 5.196 0.917 1.00 0.99 C ATOM 913 CD GLN A 72 -11.403 5.763 2.105 1.00 1.38 C ATOM 914 OE1 GLN A 72 -11.692 5.054 3.048 1.00 1.90 O ATOM 915 NE2 GLN A 72 -11.767 7.016 2.098 1.00 2.26 N ATOM 0 H GLN A 72 -8.622 5.683 -0.904 1.00 0.57 H new ATOM 0 HA GLN A 72 -8.659 6.904 1.675 1.00 0.58 H new ATOM 0 HB2 GLN A 72 -8.819 3.989 0.758 1.00 0.62 H new ATOM 0 HB3 GLN A 72 -9.175 4.516 2.391 1.00 0.62 H new ATOM 0 HG2 GLN A 72 -10.587 5.928 0.110 1.00 0.99 H new ATOM 0 HG3 GLN A 72 -11.122 4.312 0.527 1.00 0.99 H new ATOM 0 HE21 GLN A 72 -11.525 7.613 1.307 1.00 2.26 H new ATOM 0 HE22 GLN A 72 -12.293 7.399 2.884 1.00 2.26 H new ATOM 924 N VAL A 73 -6.075 4.952 1.019 1.00 0.52 N ATOM 925 CA VAL A 73 -4.718 4.586 1.520 1.00 0.54 C ATOM 926 C VAL A 73 -3.810 5.823 1.512 1.00 0.56 C ATOM 927 O VAL A 73 -3.126 6.102 2.477 1.00 0.58 O ATOM 928 CB VAL A 73 -4.121 3.498 0.609 1.00 0.58 C ATOM 929 CG1 VAL A 73 -2.677 3.125 1.064 1.00 0.66 C ATOM 930 CG2 VAL A 73 -5.032 2.252 0.642 1.00 0.62 C ATOM 0 H VAL A 73 -6.312 4.578 0.100 1.00 0.52 H new ATOM 0 HA VAL A 73 -4.795 4.209 2.540 1.00 0.54 H new ATOM 0 HB VAL A 73 -4.063 3.880 -0.410 1.00 0.58 H new ATOM 0 HG11 VAL A 73 -2.276 2.355 0.406 1.00 0.66 H new ATOM 0 HG12 VAL A 73 -2.041 4.009 1.018 1.00 0.66 H new ATOM 0 HG13 VAL A 73 -2.703 2.750 2.087 1.00 0.66 H new ATOM 0 HG21 VAL A 73 -4.614 1.478 -0.002 1.00 0.62 H new ATOM 0 HG22 VAL A 73 -5.099 1.877 1.663 1.00 0.62 H new ATOM 0 HG23 VAL A 73 -6.027 2.520 0.288 1.00 0.62 H new ATOM 940 N ILE A 74 -3.795 6.568 0.437 1.00 0.59 N ATOM 941 CA ILE A 74 -2.925 7.780 0.393 1.00 0.66 C ATOM 942 C ILE A 74 -3.351 8.726 1.518 1.00 0.64 C ATOM 943 O ILE A 74 -2.532 9.306 2.203 1.00 0.69 O ATOM 944 CB ILE A 74 -3.087 8.495 -0.960 1.00 0.74 C ATOM 945 CG1 ILE A 74 -2.688 7.562 -2.123 1.00 0.86 C ATOM 946 CG2 ILE A 74 -2.207 9.751 -0.996 1.00 0.81 C ATOM 947 CD1 ILE A 74 -1.214 7.124 -2.041 1.00 1.38 C ATOM 0 H ILE A 74 -4.343 6.392 -0.405 1.00 0.59 H new ATOM 0 HA ILE A 74 -1.882 7.488 0.517 1.00 0.66 H new ATOM 0 HB ILE A 74 -4.134 8.775 -1.074 1.00 0.74 H new ATOM 0 HG12 ILE A 74 -3.328 6.680 -2.114 1.00 0.86 H new ATOM 0 HG13 ILE A 74 -2.861 8.072 -3.071 1.00 0.86 H new ATOM 0 HG21 ILE A 74 -2.327 10.252 -1.957 1.00 0.81 H new ATOM 0 HG22 ILE A 74 -2.505 10.427 -0.195 1.00 0.81 H new ATOM 0 HG23 ILE A 74 -1.163 9.468 -0.862 1.00 0.81 H new ATOM 0 HD11 ILE A 74 -0.982 6.469 -2.881 1.00 1.38 H new ATOM 0 HD12 ILE A 74 -0.571 8.003 -2.078 1.00 1.38 H new ATOM 0 HD13 ILE A 74 -1.045 6.589 -1.106 1.00 1.38 H new ATOM 959 N ALA A 75 -4.633 8.889 1.703 1.00 0.61 N ATOM 960 CA ALA A 75 -5.131 9.800 2.773 1.00 0.65 C ATOM 961 C ALA A 75 -4.639 9.334 4.146 1.00 0.63 C ATOM 962 O ALA A 75 -4.282 10.136 4.987 1.00 0.69 O ATOM 963 CB ALA A 75 -6.661 9.805 2.760 1.00 0.67 C ATOM 0 H ALA A 75 -5.360 8.428 1.156 1.00 0.61 H new ATOM 0 HA ALA A 75 -4.752 10.804 2.585 1.00 0.65 H new ATOM 0 HB1 ALA A 75 -7.029 10.470 3.541 1.00 0.67 H new ATOM 0 HB2 ALA A 75 -7.015 10.153 1.790 1.00 0.67 H new ATOM 0 HB3 ALA A 75 -7.030 8.795 2.940 1.00 0.67 H new ATOM 969 N HIS A 76 -4.626 8.051 4.393 1.00 0.59 N ATOM 970 CA HIS A 76 -4.167 7.567 5.726 1.00 0.62 C ATOM 971 C HIS A 76 -2.724 8.011 5.949 1.00 0.70 C ATOM 972 O HIS A 76 -2.350 8.424 7.027 1.00 0.77 O ATOM 973 CB HIS A 76 -4.245 6.044 5.785 1.00 0.63 C ATOM 974 CG HIS A 76 -3.836 5.580 7.156 1.00 0.76 C ATOM 975 ND1 HIS A 76 -2.612 5.499 7.772 1.00 0.84 N flip ATOM 976 CD2 HIS A 76 -4.759 5.136 8.089 1.00 0.95 C flip ATOM 977 CE1 HIS A 76 -2.771 5.014 9.067 1.00 0.99 C flip ATOM 978 NE2 HIS A 76 -4.084 4.812 9.206 1.00 1.06 N flip ATOM 0 H HIS A 76 -4.910 7.324 3.736 1.00 0.59 H new ATOM 0 HA HIS A 76 -4.808 7.985 6.502 1.00 0.62 H new ATOM 0 HB2 HIS A 76 -5.259 5.711 5.563 1.00 0.63 H new ATOM 0 HB3 HIS A 76 -3.593 5.605 5.030 1.00 0.63 H new ATOM 0 HD2 HIS A 76 -5.827 5.063 7.945 1.00 0.95 H new ATOM 0 HE1 HIS A 76 -1.999 4.839 9.801 1.00 0.99 H new ATOM 0 HE2 HIS A 76 -4.521 4.455 10.056 1.00 1.06 H new ATOM 986 N LEU A 77 -1.908 7.944 4.939 1.00 0.72 N ATOM 987 CA LEU A 77 -0.502 8.391 5.108 1.00 0.85 C ATOM 988 C LEU A 77 -0.500 9.924 5.198 1.00 0.92 C ATOM 989 O LEU A 77 0.232 10.525 5.951 1.00 1.05 O ATOM 990 CB LEU A 77 0.333 7.962 3.888 1.00 0.97 C ATOM 991 CG LEU A 77 0.214 6.446 3.644 1.00 1.11 C ATOM 992 CD1 LEU A 77 0.664 6.123 2.211 1.00 1.55 C ATOM 993 CD2 LEU A 77 1.106 5.676 4.625 1.00 1.42 C ATOM 0 H LEU A 77 -2.151 7.601 4.010 1.00 0.72 H new ATOM 0 HA LEU A 77 -0.075 7.947 6.007 1.00 0.85 H new ATOM 0 HB2 LEU A 77 -0.003 8.504 3.004 1.00 0.97 H new ATOM 0 HB3 LEU A 77 1.378 8.228 4.046 1.00 0.97 H new ATOM 0 HG LEU A 77 -0.825 6.149 3.791 1.00 1.11 H new ATOM 0 HD11 LEU A 77 0.580 5.050 2.036 1.00 1.55 H new ATOM 0 HD12 LEU A 77 0.031 6.656 1.502 1.00 1.55 H new ATOM 0 HD13 LEU A 77 1.700 6.433 2.077 1.00 1.55 H new ATOM 0 HD21 LEU A 77 1.011 4.606 4.440 1.00 1.42 H new ATOM 0 HD22 LEU A 77 2.144 5.978 4.486 1.00 1.42 H new ATOM 0 HD23 LEU A 77 0.798 5.896 5.647 1.00 1.42 H new