USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=16 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= -2.21! C(o=-5.4!,f=-14!) USER MOD Set 1.2: A 60 TYR OH : rot -32:sc= -3.2! USER MOD Single : A 14 SER OG : rot 21:sc= 0.425 USER MOD Single : A 17 CYS SG : rot 7:sc= 0.0591 USER MOD Single : A 18 SER OG : rot 180:sc= -0.129 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 23 MET CE :methyl -104:sc= -0.802 (180deg=-3.75!) USER MOD Single : A 28 MET CE :methyl 142:sc= -0.322 (180deg=-2.29!) 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=-0.00866 K(o=-0.0087,f=-1.7!) USER MOD Single : A 42 GLN : amide:sc= -0.0492 X(o=-0.049,f=-0.049) 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 -124:sc= 0 (180deg=-0.101) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 151:sc= -2.31! (180deg=-3.64!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= -0.0886 (180deg=-0.605) USER MOD Single : A 72 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 76 HIS :FLIP no HE2:sc= -0.0777 F(o=-0.79,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 23 N SER A 14 7.120 -0.413 -8.565 1.00 0.00 N ATOM 24 CA SER A 14 5.870 -1.112 -8.146 1.00 0.00 C ATOM 25 C SER A 14 5.585 -0.809 -6.672 1.00 0.00 C ATOM 26 O SER A 14 6.445 -0.341 -5.951 1.00 0.00 O ATOM 27 CB SER A 14 6.039 -2.621 -8.331 1.00 0.00 C ATOM 28 OG SER A 14 6.694 -2.875 -9.565 1.00 0.00 O ATOM 0 HA SER A 14 5.038 -0.763 -8.758 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.619 -3.037 -7.507 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.066 -3.112 -8.316 1.00 0.00 H new ATOM 0 HG SER A 14 7.172 -2.069 -9.854 1.00 0.00 H new ATOM 34 N ILE A 15 4.385 -1.085 -6.217 1.00 0.00 N ATOM 35 CA ILE A 15 4.032 -0.830 -4.782 1.00 0.00 C ATOM 36 C ILE A 15 3.351 -2.073 -4.211 1.00 0.00 C ATOM 37 O ILE A 15 2.434 -2.613 -4.797 1.00 0.00 O ATOM 38 CB ILE A 15 3.081 0.368 -4.687 1.00 0.00 C ATOM 39 CG1 ILE A 15 3.776 1.613 -5.253 1.00 0.00 C ATOM 40 CG2 ILE A 15 2.705 0.610 -3.222 1.00 0.00 C ATOM 41 CD1 ILE A 15 2.768 2.759 -5.390 1.00 0.00 C ATOM 0 H ILE A 15 3.631 -1.478 -6.781 1.00 0.00 H new ATOM 0 HA ILE A 15 4.936 -0.610 -4.215 1.00 0.00 H new ATOM 0 HB ILE A 15 2.177 0.163 -5.261 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.593 1.913 -4.597 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.214 1.385 -6.225 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.029 1.462 -3.156 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.212 -0.276 -2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.606 0.816 -2.644 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.270 3.639 -5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.965 2.459 -6.064 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.351 2.995 -4.411 1.00 0.00 H new ATOM 53 N TRP A 16 3.797 -2.539 -3.072 1.00 0.00 N ATOM 54 CA TRP A 16 3.183 -3.757 -2.459 1.00 0.00 C ATOM 55 C TRP A 16 3.116 -3.569 -0.937 1.00 0.00 C ATOM 56 O TRP A 16 4.070 -3.140 -0.320 1.00 0.00 O ATOM 57 CB TRP A 16 4.054 -4.974 -2.783 1.00 0.00 C ATOM 58 CG TRP A 16 4.170 -5.147 -4.267 1.00 0.00 C ATOM 59 CD1 TRP A 16 4.911 -4.360 -5.082 1.00 0.00 C ATOM 60 CD2 TRP A 16 3.561 -6.162 -5.125 1.00 0.00 C ATOM 61 NE1 TRP A 16 4.791 -4.822 -6.380 1.00 0.00 N ATOM 62 CE2 TRP A 16 3.972 -5.927 -6.459 1.00 0.00 C ATOM 63 CE3 TRP A 16 2.700 -7.248 -4.883 1.00 0.00 C ATOM 64 CZ2 TRP A 16 3.546 -6.740 -7.511 1.00 0.00 C ATOM 65 CZ3 TRP A 16 2.273 -8.068 -5.938 1.00 0.00 C ATOM 66 CH2 TRP A 16 2.694 -7.814 -7.250 1.00 0.00 C ATOM 0 H TRP A 16 4.562 -2.127 -2.538 1.00 0.00 H new ATOM 0 HA TRP A 16 2.179 -3.909 -2.856 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.044 -4.848 -2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.620 -5.870 -2.338 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.500 -3.510 -4.770 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.254 -4.396 -7.183 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.365 -7.452 -3.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 3.874 -6.539 -8.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.615 -8.901 -5.738 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.360 -8.448 -8.058 1.00 0.00 H new ATOM 77 N CYS A 17 1.992 -3.878 -0.329 1.00 0.00 N ATOM 78 CA CYS A 17 1.857 -3.705 1.158 1.00 0.00 C ATOM 79 C CYS A 17 1.199 -4.941 1.785 1.00 0.00 C ATOM 80 O CYS A 17 0.364 -5.589 1.185 1.00 0.00 O ATOM 81 CB CYS A 17 0.990 -2.477 1.444 1.00 0.00 C ATOM 82 SG CYS A 17 1.923 -0.974 1.067 1.00 0.00 S ATOM 0 H CYS A 17 1.162 -4.242 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 17 2.850 -3.575 1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.081 -2.513 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.681 -2.473 2.489 1.00 0.00 H new ATOM 0 HG CYS A 17 3.054 -1.293 0.512 1.00 0.00 H new ATOM 88 N SER A 18 1.563 -5.257 3.001 1.00 0.00 N ATOM 89 CA SER A 18 0.963 -6.434 3.699 1.00 0.00 C ATOM 90 C SER A 18 -0.444 -6.055 4.185 1.00 0.00 C ATOM 91 O SER A 18 -0.821 -4.901 4.140 1.00 0.00 O ATOM 92 CB SER A 18 1.859 -6.813 4.894 1.00 0.00 C ATOM 93 OG SER A 18 1.148 -6.627 6.114 1.00 0.00 O ATOM 0 H SER A 18 2.257 -4.745 3.546 1.00 0.00 H new ATOM 0 HA SER A 18 0.891 -7.286 3.024 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.179 -7.851 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.761 -6.200 4.892 1.00 0.00 H new ATOM 0 HG SER A 18 1.724 -6.871 6.869 1.00 0.00 H new ATOM 99 N PRO A 19 -1.219 -7.007 4.647 1.00 0.00 N ATOM 100 CA PRO A 19 -2.596 -6.731 5.138 1.00 0.00 C ATOM 101 C PRO A 19 -2.575 -5.976 6.471 1.00 0.00 C ATOM 102 O PRO A 19 -3.458 -5.195 6.765 1.00 0.00 O ATOM 103 CB PRO A 19 -3.228 -8.123 5.286 1.00 0.00 C ATOM 104 CG PRO A 19 -2.073 -9.049 5.503 1.00 0.00 C ATOM 105 CD PRO A 19 -0.878 -8.439 4.755 1.00 0.00 C ATOM 0 HA PRO A 19 -3.159 -6.091 4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.923 -8.154 6.125 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.792 -8.397 4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.853 -9.153 6.566 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.299 -10.046 5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.053 -8.588 5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.747 -8.894 3.773 1.00 0.00 H new ATOM 113 N GLN A 20 -1.562 -6.180 7.270 1.00 0.00 N ATOM 114 CA GLN A 20 -1.492 -5.444 8.560 1.00 0.00 C ATOM 115 C GLN A 20 -1.463 -3.948 8.237 1.00 0.00 C ATOM 116 O GLN A 20 -2.193 -3.157 8.808 1.00 0.00 O ATOM 117 CB GLN A 20 -0.220 -5.845 9.316 1.00 0.00 C ATOM 118 CG GLN A 20 -0.145 -5.089 10.646 1.00 0.00 C ATOM 119 CD GLN A 20 1.121 -5.502 11.398 1.00 0.00 C ATOM 120 OE1 GLN A 20 1.556 -6.632 11.305 1.00 0.00 O ATOM 121 NE2 GLN A 20 1.738 -4.625 12.144 1.00 0.00 N ATOM 0 H GLN A 20 -0.788 -6.818 7.086 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.351 -5.681 9.188 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.218 -6.920 9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.659 -5.622 8.711 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.139 -4.014 10.465 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.026 -5.306 11.250 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.373 -3.676 12.223 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.585 -4.890 12.648 1.00 0.00 H new ATOM 130 N GLU A 21 -0.642 -3.557 7.298 1.00 0.00 N ATOM 131 CA GLU A 21 -0.588 -2.122 6.916 1.00 0.00 C ATOM 132 C GLU A 21 -1.965 -1.701 6.407 1.00 0.00 C ATOM 133 O GLU A 21 -2.451 -0.632 6.716 1.00 0.00 O ATOM 134 CB GLU A 21 0.449 -1.916 5.811 1.00 0.00 C ATOM 135 CG GLU A 21 1.857 -2.016 6.401 1.00 0.00 C ATOM 136 CD GLU A 21 2.889 -1.809 5.290 1.00 0.00 C ATOM 137 OE1 GLU A 21 2.492 -1.789 4.137 1.00 0.00 O ATOM 138 OE2 GLU A 21 4.057 -1.672 5.612 1.00 0.00 O ATOM 0 H GLU A 21 -0.010 -4.170 6.783 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.307 -1.521 7.781 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.317 -2.666 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.308 -0.941 5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.991 -1.266 7.181 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.999 -2.991 6.868 1.00 0.00 H new ATOM 145 N ILE A 22 -2.607 -2.540 5.637 1.00 0.00 N ATOM 146 CA ILE A 22 -3.956 -2.178 5.128 1.00 0.00 C ATOM 147 C ILE A 22 -4.933 -2.195 6.303 1.00 0.00 C ATOM 148 O ILE A 22 -5.773 -1.328 6.432 1.00 0.00 O ATOM 149 CB ILE A 22 -4.403 -3.182 4.057 1.00 0.00 C ATOM 150 CG1 ILE A 22 -3.424 -3.137 2.879 1.00 0.00 C ATOM 151 CG2 ILE A 22 -5.805 -2.813 3.564 1.00 0.00 C ATOM 152 CD1 ILE A 22 -3.759 -4.251 1.881 1.00 0.00 C ATOM 0 H ILE A 22 -2.257 -3.452 5.342 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.931 -1.186 4.677 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.419 -4.185 4.483 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.479 -2.166 2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.402 -3.254 3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.123 -3.526 2.803 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.503 -2.840 4.400 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.788 -1.810 3.137 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.060 -4.214 1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.681 -5.219 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.775 -4.114 1.510 1.00 0.00 H new ATOM 164 N MET A 23 -4.832 -3.173 7.166 1.00 0.00 N ATOM 165 CA MET A 23 -5.753 -3.243 8.331 1.00 0.00 C ATOM 166 C MET A 23 -5.779 -1.892 9.046 1.00 0.00 C ATOM 167 O MET A 23 -6.703 -1.586 9.773 1.00 0.00 O ATOM 168 CB MET A 23 -5.247 -4.325 9.294 1.00 0.00 C ATOM 169 CG MET A 23 -5.583 -5.722 8.750 1.00 0.00 C ATOM 170 SD MET A 23 -7.236 -6.200 9.314 1.00 0.00 S ATOM 171 CE MET A 23 -6.787 -6.685 11.006 1.00 0.00 C ATOM 0 H MET A 23 -4.147 -3.927 7.110 1.00 0.00 H new ATOM 0 HA MET A 23 -6.761 -3.487 7.994 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.169 -4.228 9.427 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.702 -4.190 10.275 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.544 -5.720 7.661 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.845 -6.446 9.094 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.771 -7.772 11.081 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.800 -6.290 11.248 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.520 -6.284 11.706 1.00 0.00 H new ATOM 181 N ALA A 24 -4.781 -1.075 8.847 1.00 0.00 N ATOM 182 CA ALA A 24 -4.776 0.252 9.524 1.00 0.00 C ATOM 183 C ALA A 24 -5.680 1.220 8.753 1.00 0.00 C ATOM 184 O ALA A 24 -5.980 2.302 9.215 1.00 0.00 O ATOM 185 CB ALA A 24 -3.349 0.807 9.551 1.00 0.00 C ATOM 0 H ALA A 24 -3.976 -1.266 8.251 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.143 0.140 10.544 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.346 1.778 10.046 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.701 0.120 10.095 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.983 0.919 8.530 1.00 0.00 H new ATOM 191 N ALA A 25 -6.124 0.837 7.582 1.00 0.00 N ATOM 192 CA ALA A 25 -7.016 1.736 6.788 1.00 0.00 C ATOM 193 C ALA A 25 -8.471 1.515 7.209 1.00 0.00 C ATOM 194 O ALA A 25 -9.008 0.432 7.082 1.00 0.00 O ATOM 195 CB ALA A 25 -6.865 1.417 5.299 1.00 0.00 C ATOM 0 H ALA A 25 -5.908 -0.058 7.142 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.738 2.774 6.970 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.515 2.072 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.829 1.573 4.997 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.143 0.378 5.119 1.00 0.00 H new ATOM 201 N ASP A 26 -9.116 2.534 7.709 1.00 0.00 N ATOM 202 CA ASP A 26 -10.539 2.384 8.135 1.00 0.00 C ATOM 203 C ASP A 26 -11.392 1.963 6.934 1.00 0.00 C ATOM 204 O ASP A 26 -12.288 1.151 7.051 1.00 0.00 O ATOM 205 CB ASP A 26 -11.045 3.723 8.684 1.00 0.00 C ATOM 206 CG ASP A 26 -12.507 3.591 9.131 1.00 0.00 C ATOM 207 OD1 ASP A 26 -13.164 2.664 8.688 1.00 0.00 O ATOM 208 OD2 ASP A 26 -12.941 4.422 9.910 1.00 0.00 O ATOM 0 H ASP A 26 -8.720 3.465 7.841 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.611 1.622 8.911 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.427 4.037 9.525 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.959 4.495 7.919 1.00 0.00 H new ATOM 213 N GLY A 27 -11.130 2.521 5.785 1.00 0.00 N ATOM 214 CA GLY A 27 -11.932 2.172 4.576 1.00 0.00 C ATOM 215 C GLY A 27 -12.015 0.651 4.403 1.00 0.00 C ATOM 216 O GLY A 27 -12.797 0.156 3.615 1.00 0.00 O ATOM 0 H GLY A 27 -10.392 3.207 5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.935 2.588 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.479 2.620 3.691 1.00 0.00 H new ATOM 220 N MET A 28 -11.208 -0.094 5.120 1.00 0.00 N ATOM 221 CA MET A 28 -11.227 -1.591 4.991 1.00 0.00 C ATOM 222 C MET A 28 -11.326 -2.227 6.391 1.00 0.00 C ATOM 223 O MET A 28 -10.328 -2.609 6.971 1.00 0.00 O ATOM 224 CB MET A 28 -9.937 -2.043 4.296 1.00 0.00 C ATOM 225 CG MET A 28 -9.563 -1.013 3.228 1.00 0.00 C ATOM 226 SD MET A 28 -8.274 -1.690 2.156 1.00 0.00 S ATOM 227 CE MET A 28 -8.701 -0.738 0.680 1.00 0.00 C ATOM 0 H MET A 28 -10.533 0.270 5.793 1.00 0.00 H new ATOM 0 HA MET A 28 -12.088 -1.906 4.401 1.00 0.00 H new ATOM 0 HB2 MET A 28 -9.131 -2.141 5.024 1.00 0.00 H new ATOM 0 HB3 MET A 28 -10.077 -3.024 3.841 1.00 0.00 H new ATOM 0 HG2 MET A 28 -10.441 -0.752 2.637 1.00 0.00 H new ATOM 0 HG3 MET A 28 -9.212 -0.096 3.700 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.789 -0.442 0.161 1.00 0.00 H new ATOM 0 HE2 MET A 28 -9.314 -1.349 0.017 1.00 0.00 H new ATOM 0 HE3 MET A 28 -9.258 0.153 0.970 1.00 0.00 H new ATOM 237 N PRO A 29 -12.515 -2.321 6.944 1.00 0.00 N ATOM 238 CA PRO A 29 -12.728 -2.899 8.309 1.00 0.00 C ATOM 239 C PRO A 29 -12.726 -4.432 8.320 1.00 0.00 C ATOM 240 O PRO A 29 -12.775 -5.075 7.290 1.00 0.00 O ATOM 241 CB PRO A 29 -14.110 -2.374 8.691 1.00 0.00 C ATOM 242 CG PRO A 29 -14.839 -2.295 7.391 1.00 0.00 C ATOM 243 CD PRO A 29 -13.796 -1.896 6.341 1.00 0.00 C ATOM 0 HA PRO A 29 -11.930 -2.616 8.995 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -14.612 -3.043 9.390 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -14.047 -1.398 9.173 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -15.296 -3.253 7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -15.643 -1.561 7.439 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -13.975 -2.394 5.388 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -13.812 -0.823 6.148 1.00 0.00 H new ATOM 251 N GLY A 30 -12.664 -5.016 9.492 1.00 0.00 N ATOM 252 CA GLY A 30 -12.650 -6.505 9.609 1.00 0.00 C ATOM 253 C GLY A 30 -11.227 -6.951 9.925 1.00 0.00 C ATOM 254 O GLY A 30 -10.280 -6.228 9.688 1.00 0.00 O ATOM 0 H GLY A 30 -12.622 -4.518 10.381 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -13.332 -6.830 10.395 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -12.993 -6.961 8.680 1.00 0.00 H new ATOM 258 N SER A 31 -11.055 -8.124 10.461 1.00 0.00 N ATOM 259 CA SER A 31 -9.680 -8.585 10.789 1.00 0.00 C ATOM 260 C SER A 31 -8.942 -8.883 9.486 1.00 0.00 C ATOM 261 O SER A 31 -9.382 -8.505 8.420 1.00 0.00 O ATOM 262 CB SER A 31 -9.753 -9.852 11.643 1.00 0.00 C ATOM 263 OG SER A 31 -10.094 -10.958 10.817 1.00 0.00 O ATOM 0 H SER A 31 -11.802 -8.781 10.685 1.00 0.00 H new ATOM 0 HA SER A 31 -9.151 -7.813 11.347 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.795 -10.030 12.132 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.495 -9.730 12.432 1.00 0.00 H new ATOM 0 HG SER A 31 -10.140 -11.771 11.362 1.00 0.00 H new ATOM 269 N VAL A 32 -7.820 -9.540 9.553 1.00 0.00 N ATOM 270 CA VAL A 32 -7.077 -9.824 8.297 1.00 0.00 C ATOM 271 C VAL A 32 -7.997 -10.609 7.356 1.00 0.00 C ATOM 272 O VAL A 32 -8.149 -10.263 6.202 1.00 0.00 O ATOM 273 CB VAL A 32 -5.815 -10.632 8.619 1.00 0.00 C ATOM 274 CG1 VAL A 32 -5.145 -11.091 7.322 1.00 0.00 C ATOM 275 CG2 VAL A 32 -4.838 -9.750 9.399 1.00 0.00 C ATOM 0 H VAL A 32 -7.390 -9.888 10.410 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.774 -8.895 7.814 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.089 -11.504 9.213 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -4.249 -11.665 7.559 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.837 -11.715 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.872 -10.220 6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.938 -10.320 9.631 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.572 -8.881 8.797 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.307 -9.419 10.326 1.00 0.00 H new ATOM 285 N ALA A 33 -8.624 -11.650 7.833 1.00 0.00 N ATOM 286 CA ALA A 33 -9.544 -12.427 6.955 1.00 0.00 C ATOM 287 C ALA A 33 -10.672 -11.512 6.463 1.00 0.00 C ATOM 288 O ALA A 33 -11.104 -11.596 5.332 1.00 0.00 O ATOM 289 CB ALA A 33 -10.142 -13.596 7.742 1.00 0.00 C ATOM 0 H ALA A 33 -8.539 -11.995 8.789 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.988 -12.814 6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.814 -14.162 7.098 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.341 -14.247 8.092 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -10.697 -13.212 8.598 1.00 0.00 H new ATOM 295 N GLY A 34 -11.163 -10.643 7.305 1.00 0.00 N ATOM 296 CA GLY A 34 -12.267 -9.738 6.873 1.00 0.00 C ATOM 297 C GLY A 34 -11.817 -8.952 5.641 1.00 0.00 C ATOM 298 O GLY A 34 -12.572 -8.758 4.708 1.00 0.00 O ATOM 0 H GLY A 34 -10.850 -10.521 8.268 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.161 -10.318 6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.530 -9.054 7.680 1.00 0.00 H new ATOM 302 N VAL A 35 -10.588 -8.518 5.617 1.00 0.00 N ATOM 303 CA VAL A 35 -10.089 -7.768 4.432 1.00 0.00 C ATOM 304 C VAL A 35 -10.126 -8.706 3.219 1.00 0.00 C ATOM 305 O VAL A 35 -10.507 -8.323 2.130 1.00 0.00 O ATOM 306 CB VAL A 35 -8.646 -7.316 4.698 1.00 0.00 C ATOM 307 CG1 VAL A 35 -7.991 -6.833 3.395 1.00 0.00 C ATOM 308 CG2 VAL A 35 -8.659 -6.176 5.723 1.00 0.00 C ATOM 0 H VAL A 35 -9.908 -8.650 6.366 1.00 0.00 H new ATOM 0 HA VAL A 35 -10.709 -6.892 4.241 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.071 -8.157 5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.968 -6.515 3.598 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -7.981 -7.646 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -8.558 -5.994 2.992 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.637 -5.850 5.917 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -9.239 -5.340 5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.110 -6.526 6.651 1.00 0.00 H new ATOM 318 N HIS A 36 -9.736 -9.937 3.412 1.00 0.00 N ATOM 319 CA HIS A 36 -9.746 -10.924 2.295 1.00 0.00 C ATOM 320 C HIS A 36 -11.170 -11.084 1.764 1.00 0.00 C ATOM 321 O HIS A 36 -11.386 -11.251 0.580 1.00 0.00 O ATOM 322 CB HIS A 36 -9.236 -12.276 2.796 1.00 0.00 C ATOM 323 CG HIS A 36 -7.752 -12.202 3.014 1.00 0.00 C ATOM 324 ND1 HIS A 36 -7.177 -11.363 3.954 1.00 0.00 N ATOM 325 CD2 HIS A 36 -6.713 -12.868 2.421 1.00 0.00 C ATOM 326 CE1 HIS A 36 -5.846 -11.548 3.898 1.00 0.00 C ATOM 327 NE2 HIS A 36 -5.510 -12.457 2.980 1.00 0.00 N ATOM 0 H HIS A 36 -9.408 -10.304 4.305 1.00 0.00 H new ATOM 0 HA HIS A 36 -9.097 -10.566 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.738 -12.544 3.726 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.469 -13.056 2.071 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -7.672 -10.723 4.575 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.814 -13.603 1.636 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -5.135 -11.025 4.520 1.00 0.00 H new ATOM 335 N TYR A 37 -12.143 -11.043 2.632 1.00 0.00 N ATOM 336 CA TYR A 37 -13.548 -11.207 2.175 1.00 0.00 C ATOM 337 C TYR A 37 -13.866 -10.131 1.136 1.00 0.00 C ATOM 338 O TYR A 37 -14.380 -10.420 0.074 1.00 0.00 O ATOM 339 CB TYR A 37 -14.486 -11.069 3.377 1.00 0.00 C ATOM 340 CG TYR A 37 -15.922 -11.209 2.931 1.00 0.00 C ATOM 341 CD1 TYR A 37 -16.532 -12.469 2.905 1.00 0.00 C ATOM 342 CD2 TYR A 37 -16.649 -10.073 2.557 1.00 0.00 C ATOM 343 CE1 TYR A 37 -17.867 -12.593 2.503 1.00 0.00 C ATOM 344 CE2 TYR A 37 -17.984 -10.196 2.154 1.00 0.00 C ATOM 345 CZ TYR A 37 -18.592 -11.456 2.127 1.00 0.00 C ATOM 346 OH TYR A 37 -19.910 -11.578 1.731 1.00 0.00 O ATOM 0 H TYR A 37 -12.025 -10.903 3.635 1.00 0.00 H new ATOM 0 HA TYR A 37 -13.683 -12.191 1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -14.252 -11.831 4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -14.338 -10.101 3.855 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -15.972 -13.346 3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -16.180 -9.101 2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -18.337 -13.565 2.483 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -18.544 -9.319 1.864 1.00 0.00 H new ATOM 0 HH TYR A 37 -20.267 -10.694 1.505 1.00 0.00 H new ATOM 356 N ARG A 38 -13.548 -8.898 1.412 1.00 0.00 N ATOM 357 CA ARG A 38 -13.821 -7.832 0.410 1.00 0.00 C ATOM 358 C ARG A 38 -12.977 -8.109 -0.840 1.00 0.00 C ATOM 359 O ARG A 38 -13.453 -8.036 -1.956 1.00 0.00 O ATOM 360 CB ARG A 38 -13.448 -6.470 1.000 1.00 0.00 C ATOM 361 CG ARG A 38 -13.873 -5.357 0.040 1.00 0.00 C ATOM 362 CD ARG A 38 -13.497 -4.000 0.640 1.00 0.00 C ATOM 363 NE ARG A 38 -13.952 -2.911 -0.270 1.00 0.00 N ATOM 364 CZ ARG A 38 -13.984 -1.678 0.157 1.00 0.00 C ATOM 365 NH1 ARG A 38 -13.590 -1.397 1.369 1.00 0.00 N ATOM 366 NH2 ARG A 38 -14.407 -0.726 -0.629 1.00 0.00 N ATOM 0 H ARG A 38 -13.115 -8.584 2.280 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.879 -7.824 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -13.935 -6.336 1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.373 -6.421 1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -13.385 -5.488 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.948 -5.404 -0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.957 -3.884 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.418 -3.941 0.785 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.238 -3.129 -1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.257 -2.141 1.982 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.615 -0.434 1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -14.713 -0.945 -1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.432 0.238 -0.295 1.00 0.00 H new ATOM 380 N ALA A 39 -11.721 -8.428 -0.654 1.00 0.00 N ATOM 381 CA ALA A 39 -10.829 -8.715 -1.817 1.00 0.00 C ATOM 382 C ALA A 39 -11.181 -10.084 -2.409 1.00 0.00 C ATOM 383 O ALA A 39 -10.589 -10.523 -3.376 1.00 0.00 O ATOM 384 CB ALA A 39 -9.369 -8.715 -1.351 1.00 0.00 C ATOM 0 H ALA A 39 -11.273 -8.502 0.259 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.967 -7.948 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.717 -8.924 -2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.120 -7.739 -0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -9.230 -9.482 -0.589 1.00 0.00 H new ATOM 390 N ASN A 40 -12.152 -10.752 -1.852 1.00 0.00 N ATOM 391 CA ASN A 40 -12.551 -12.078 -2.403 1.00 0.00 C ATOM 392 C ASN A 40 -13.340 -11.857 -3.696 1.00 0.00 C ATOM 393 O ASN A 40 -13.095 -12.486 -4.706 1.00 0.00 O ATOM 394 CB ASN A 40 -13.427 -12.817 -1.388 1.00 0.00 C ATOM 395 CG ASN A 40 -13.646 -14.259 -1.852 1.00 0.00 C ATOM 396 OD1 ASN A 40 -12.880 -14.780 -2.638 1.00 0.00 O ATOM 397 ND2 ASN A 40 -14.670 -14.929 -1.396 1.00 0.00 N ATOM 0 H ASN A 40 -12.686 -10.439 -1.041 1.00 0.00 H new ATOM 0 HA ASN A 40 -11.662 -12.676 -2.607 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.951 -12.808 -0.407 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -14.386 -12.309 -1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -14.827 -15.890 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -15.313 -14.491 -0.736 1.00 0.00 H new ATOM 404 N VAL A 41 -14.288 -10.961 -3.660 1.00 0.00 N ATOM 405 CA VAL A 41 -15.110 -10.680 -4.872 1.00 0.00 C ATOM 406 C VAL A 41 -14.253 -9.968 -5.924 1.00 0.00 C ATOM 407 O VAL A 41 -14.341 -10.248 -7.103 1.00 0.00 O ATOM 408 CB VAL A 41 -16.293 -9.787 -4.477 1.00 0.00 C ATOM 409 CG1 VAL A 41 -17.010 -9.280 -5.731 1.00 0.00 C ATOM 410 CG2 VAL A 41 -17.273 -10.596 -3.626 1.00 0.00 C ATOM 0 H VAL A 41 -14.530 -10.408 -2.838 1.00 0.00 H new ATOM 0 HA VAL A 41 -15.480 -11.616 -5.290 1.00 0.00 H new ATOM 0 HB VAL A 41 -15.923 -8.934 -3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -17.848 -8.647 -5.440 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -16.314 -8.703 -6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -17.379 -10.128 -6.307 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -18.116 -9.965 -3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -17.635 -11.449 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -16.768 -10.951 -2.728 1.00 0.00 H new ATOM 420 N GLN A 42 -13.434 -9.042 -5.509 1.00 0.00 N ATOM 421 CA GLN A 42 -12.582 -8.306 -6.485 1.00 0.00 C ATOM 422 C GLN A 42 -11.364 -9.158 -6.854 1.00 0.00 C ATOM 423 O GLN A 42 -10.988 -10.064 -6.138 1.00 0.00 O ATOM 424 CB GLN A 42 -12.119 -6.989 -5.859 1.00 0.00 C ATOM 425 CG GLN A 42 -13.334 -6.109 -5.563 1.00 0.00 C ATOM 426 CD GLN A 42 -12.870 -4.795 -4.933 1.00 0.00 C ATOM 427 OE1 GLN A 42 -12.693 -4.713 -3.734 1.00 0.00 O ATOM 428 NE2 GLN A 42 -12.659 -3.757 -5.694 1.00 0.00 N ATOM 0 H GLN A 42 -13.318 -8.763 -4.535 1.00 0.00 H new ATOM 0 HA GLN A 42 -13.158 -8.099 -7.387 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -11.567 -7.185 -4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -11.439 -6.472 -6.536 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -13.885 -5.909 -6.482 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -14.016 -6.627 -4.889 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -12.807 -3.824 -6.701 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -12.346 -2.878 -5.282 1.00 0.00 H new ATOM 437 N GLY A 43 -10.745 -8.872 -7.971 1.00 0.00 N ATOM 438 CA GLY A 43 -9.549 -9.659 -8.400 1.00 0.00 C ATOM 439 C GLY A 43 -8.274 -8.919 -7.988 1.00 0.00 C ATOM 440 O GLY A 43 -7.480 -8.522 -8.817 1.00 0.00 O ATOM 0 H GLY A 43 -11.018 -8.123 -8.608 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.570 -10.649 -7.945 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.565 -9.804 -9.480 1.00 0.00 H new ATOM 444 N TRP A 44 -8.073 -8.732 -6.714 1.00 0.00 N ATOM 445 CA TRP A 44 -6.849 -8.019 -6.247 1.00 0.00 C ATOM 446 C TRP A 44 -5.617 -8.877 -6.540 1.00 0.00 C ATOM 447 O TRP A 44 -5.664 -10.090 -6.473 1.00 0.00 O ATOM 448 CB TRP A 44 -6.931 -7.795 -4.730 1.00 0.00 C ATOM 449 CG TRP A 44 -7.806 -6.627 -4.416 1.00 0.00 C ATOM 450 CD1 TRP A 44 -8.860 -6.216 -5.154 1.00 0.00 C ATOM 451 CD2 TRP A 44 -7.714 -5.717 -3.287 1.00 0.00 C ATOM 452 NE1 TRP A 44 -9.428 -5.111 -4.542 1.00 0.00 N ATOM 453 CE2 TRP A 44 -8.752 -4.766 -3.385 1.00 0.00 C ATOM 454 CE3 TRP A 44 -6.834 -5.630 -2.191 1.00 0.00 C ATOM 455 CZ2 TRP A 44 -8.913 -3.762 -2.430 1.00 0.00 C ATOM 456 CZ3 TRP A 44 -6.989 -4.627 -1.233 1.00 0.00 C ATOM 457 CH2 TRP A 44 -8.027 -3.693 -1.349 1.00 0.00 C ATOM 0 H TRP A 44 -8.703 -9.042 -5.974 1.00 0.00 H new ATOM 0 HA TRP A 44 -6.776 -7.063 -6.765 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -7.323 -8.690 -4.246 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.932 -7.626 -4.328 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -9.203 -6.674 -6.070 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -10.243 -4.613 -4.900 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -6.032 -6.346 -2.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -9.714 -3.044 -2.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.306 -4.570 -0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.143 -2.920 -0.604 1.00 0.00 H new ATOM 468 N THR A 45 -4.506 -8.258 -6.820 1.00 0.00 N ATOM 469 CA THR A 45 -3.269 -9.043 -7.065 1.00 0.00 C ATOM 470 C THR A 45 -2.746 -9.504 -5.703 1.00 0.00 C ATOM 471 O THR A 45 -2.514 -8.701 -4.818 1.00 0.00 O ATOM 472 CB THR A 45 -2.233 -8.157 -7.771 1.00 0.00 C ATOM 473 OG1 THR A 45 -2.586 -8.020 -9.140 1.00 0.00 O ATOM 474 CG2 THR A 45 -0.837 -8.777 -7.662 1.00 0.00 C ATOM 0 H THR A 45 -4.402 -7.246 -6.889 1.00 0.00 H new ATOM 0 HA THR A 45 -3.466 -9.905 -7.703 1.00 0.00 H new ATOM 0 HB THR A 45 -2.220 -7.178 -7.292 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.927 -7.453 -9.593 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.114 -8.137 -8.168 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.563 -8.874 -6.611 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.839 -9.762 -8.129 1.00 0.00 H new ATOM 482 N LYS A 46 -2.585 -10.791 -5.519 1.00 0.00 N ATOM 483 CA LYS A 46 -2.109 -11.319 -4.201 1.00 0.00 C ATOM 484 C LYS A 46 -0.948 -12.287 -4.417 1.00 0.00 C ATOM 485 O LYS A 46 -0.842 -12.929 -5.443 1.00 0.00 O ATOM 486 CB LYS A 46 -3.257 -12.078 -3.531 1.00 0.00 C ATOM 487 CG LYS A 46 -4.440 -11.132 -3.313 1.00 0.00 C ATOM 488 CD LYS A 46 -5.597 -11.888 -2.640 1.00 0.00 C ATOM 489 CE LYS A 46 -6.172 -12.947 -3.590 1.00 0.00 C ATOM 490 NZ LYS A 46 -7.568 -13.267 -3.176 1.00 0.00 N ATOM 0 H LYS A 46 -2.763 -11.503 -6.228 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.780 -10.488 -3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.561 -12.920 -4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.927 -12.489 -2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.134 -10.290 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.769 -10.721 -4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.244 -12.365 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.379 -11.186 -2.352 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.159 -12.579 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.557 -13.847 -3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.964 -13.985 -3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.566 -13.634 -2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.149 -12.406 -3.220 1.00 0.00 H new ATOM 504 N ARG A 47 -0.075 -12.402 -3.449 1.00 0.00 N ATOM 505 CA ARG A 47 1.083 -13.335 -3.587 1.00 0.00 C ATOM 506 C ARG A 47 1.438 -13.912 -2.210 1.00 0.00 C ATOM 507 O ARG A 47 1.520 -13.198 -1.226 1.00 0.00 O ATOM 508 CB ARG A 47 2.273 -12.568 -4.163 1.00 0.00 C ATOM 509 CG ARG A 47 2.746 -11.493 -3.152 1.00 0.00 C ATOM 510 CD ARG A 47 3.830 -12.049 -2.189 1.00 0.00 C ATOM 511 NE ARG A 47 5.111 -11.275 -2.333 1.00 0.00 N ATOM 512 CZ ARG A 47 5.664 -11.065 -3.503 1.00 0.00 C ATOM 513 NH1 ARG A 47 5.134 -11.556 -4.587 1.00 0.00 N ATOM 514 NH2 ARG A 47 6.763 -10.366 -3.582 1.00 0.00 N ATOM 0 H ARG A 47 -0.114 -11.889 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 47 0.827 -14.156 -4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.089 -13.257 -4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 47 1.992 -12.096 -5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 47 3.145 -10.635 -3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.893 -11.137 -2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 47 3.476 -11.989 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.009 -13.103 -2.403 1.00 0.00 H new ATOM 0 HE ARG A 47 5.562 -10.903 -1.497 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.280 -12.110 -4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.573 -11.386 -5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.188 -9.986 -2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.197 -10.200 -4.490 1.00 0.00 H new ATOM 678 N VAL A 58 2.901 -11.779 3.394 1.00 0.00 N ATOM 679 CA VAL A 58 1.742 -11.642 2.460 1.00 0.00 C ATOM 680 C VAL A 58 1.818 -10.253 1.822 1.00 0.00 C ATOM 681 O VAL A 58 2.110 -9.285 2.497 1.00 0.00 O ATOM 682 CB VAL A 58 0.441 -11.772 3.251 1.00 0.00 C ATOM 683 CG1 VAL A 58 -0.751 -11.776 2.294 1.00 0.00 C ATOM 684 CG2 VAL A 58 0.471 -13.079 4.036 1.00 0.00 C ATOM 0 HA VAL A 58 1.770 -12.415 1.692 1.00 0.00 H new ATOM 0 HB VAL A 58 0.342 -10.929 3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.675 -11.869 2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -0.766 -10.845 1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.663 -12.617 1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -0.453 -13.183 4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.568 -13.916 3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.320 -13.073 4.720 1.00 0.00 H new ATOM 694 N GLU A 59 1.581 -10.129 0.534 1.00 0.00 N ATOM 695 CA GLU A 59 1.671 -8.774 -0.119 1.00 0.00 C ATOM 696 C GLU A 59 0.482 -8.525 -1.062 1.00 0.00 C ATOM 697 O GLU A 59 -0.019 -9.422 -1.719 1.00 0.00 O ATOM 698 CB GLU A 59 2.988 -8.683 -0.915 1.00 0.00 C ATOM 699 CG GLU A 59 4.158 -8.322 0.012 1.00 0.00 C ATOM 700 CD GLU A 59 4.432 -9.465 0.990 1.00 0.00 C ATOM 701 OE1 GLU A 59 4.138 -10.597 0.646 1.00 0.00 O ATOM 702 OE2 GLU A 59 4.929 -9.187 2.069 1.00 0.00 O ATOM 0 H GLU A 59 1.332 -10.897 -0.089 1.00 0.00 H new ATOM 0 HA GLU A 59 1.647 -8.014 0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.188 -9.635 -1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.894 -7.932 -1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.051 -8.119 -0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.927 -7.410 0.563 1.00 0.00 H new ATOM 709 N TYR A 60 0.058 -7.282 -1.133 1.00 0.00 N ATOM 710 CA TYR A 60 -1.072 -6.869 -2.024 1.00 0.00 C ATOM 711 C TYR A 60 -0.594 -5.690 -2.879 1.00 0.00 C ATOM 712 O TYR A 60 0.075 -4.806 -2.385 1.00 0.00 O ATOM 713 CB TYR A 60 -2.246 -6.383 -1.168 1.00 0.00 C ATOM 714 CG TYR A 60 -2.893 -7.538 -0.446 1.00 0.00 C ATOM 715 CD1 TYR A 60 -2.436 -7.925 0.818 1.00 0.00 C ATOM 716 CD2 TYR A 60 -3.975 -8.201 -1.032 1.00 0.00 C ATOM 717 CE1 TYR A 60 -3.063 -8.978 1.496 1.00 0.00 C ATOM 718 CE2 TYR A 60 -4.598 -9.255 -0.357 1.00 0.00 C ATOM 719 CZ TYR A 60 -4.144 -9.642 0.905 1.00 0.00 C ATOM 720 OH TYR A 60 -4.765 -10.676 1.570 1.00 0.00 O ATOM 0 H TYR A 60 0.462 -6.517 -0.593 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.384 -7.710 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.895 -5.646 -0.445 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.981 -5.885 -1.800 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.600 -7.412 1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.330 -7.899 -2.006 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.713 -9.277 2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.431 -9.770 -0.812 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.109 -11.150 2.123 1.00 0.00 H new ATOM 730 N ASP A 61 -0.934 -5.640 -4.144 1.00 0.00 N ATOM 731 CA ASP A 61 -0.486 -4.478 -4.984 1.00 0.00 C ATOM 732 C ASP A 61 -1.573 -3.399 -4.959 1.00 0.00 C ATOM 733 O ASP A 61 -2.639 -3.567 -5.516 1.00 0.00 O ATOM 734 CB ASP A 61 -0.251 -4.931 -6.427 1.00 0.00 C ATOM 735 CG ASP A 61 0.438 -3.810 -7.208 1.00 0.00 C ATOM 736 OD1 ASP A 61 0.481 -2.701 -6.701 1.00 0.00 O ATOM 737 OD2 ASP A 61 0.910 -4.079 -8.300 1.00 0.00 O ATOM 0 H ASP A 61 -1.494 -6.341 -4.629 1.00 0.00 H new ATOM 0 HA ASP A 61 0.446 -4.080 -4.583 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.365 -5.830 -6.441 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.200 -5.187 -6.898 1.00 0.00 H new ATOM 742 N VAL A 62 -1.314 -2.294 -4.310 1.00 0.00 N ATOM 743 CA VAL A 62 -2.327 -1.199 -4.233 1.00 0.00 C ATOM 744 C VAL A 62 -2.546 -0.570 -5.617 1.00 0.00 C ATOM 745 O VAL A 62 -3.567 0.033 -5.882 1.00 0.00 O ATOM 746 CB VAL A 62 -1.818 -0.132 -3.251 1.00 0.00 C ATOM 747 CG1 VAL A 62 -0.653 0.641 -3.880 1.00 0.00 C ATOM 748 CG2 VAL A 62 -2.953 0.840 -2.899 1.00 0.00 C ATOM 0 H VAL A 62 -0.437 -2.102 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 62 -3.278 -1.606 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 62 -1.473 -0.624 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.297 1.396 -3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.158 -0.049 -4.113 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.991 1.127 -4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -2.584 1.593 -2.203 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.309 1.328 -3.806 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.773 0.290 -2.438 1.00 0.00 H new ATOM 758 N MET A 63 -1.583 -0.679 -6.488 1.00 0.00 N ATOM 759 CA MET A 63 -1.717 -0.055 -7.838 1.00 0.00 C ATOM 760 C MET A 63 -2.749 -0.813 -8.684 1.00 0.00 C ATOM 761 O MET A 63 -3.170 -0.344 -9.723 1.00 0.00 O ATOM 762 CB MET A 63 -0.340 -0.068 -8.522 1.00 0.00 C ATOM 763 CG MET A 63 -0.415 0.555 -9.926 1.00 0.00 C ATOM 764 SD MET A 63 -1.055 2.252 -9.830 1.00 0.00 S ATOM 765 CE MET A 63 0.440 3.083 -9.226 1.00 0.00 C ATOM 0 H MET A 63 -0.706 -1.174 -6.325 1.00 0.00 H new ATOM 0 HA MET A 63 -2.066 0.972 -7.735 1.00 0.00 H new ATOM 0 HB2 MET A 63 0.377 0.483 -7.914 1.00 0.00 H new ATOM 0 HB3 MET A 63 0.024 -1.093 -8.594 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.574 0.558 -10.383 1.00 0.00 H new ATOM 0 HG3 MET A 63 -1.060 -0.048 -10.565 1.00 0.00 H new ATOM 0 HE1 MET A 63 0.213 3.613 -8.301 1.00 0.00 H new ATOM 0 HE2 MET A 63 1.217 2.342 -9.039 1.00 0.00 H new ATOM 0 HE3 MET A 63 0.789 3.794 -9.975 1.00 0.00 H new ATOM 775 N SER A 64 -3.186 -1.964 -8.245 1.00 0.00 N ATOM 776 CA SER A 64 -4.206 -2.731 -9.033 1.00 0.00 C ATOM 777 C SER A 64 -5.594 -2.496 -8.432 1.00 0.00 C ATOM 778 O SER A 64 -6.603 -2.804 -9.034 1.00 0.00 O ATOM 779 CB SER A 64 -3.877 -4.223 -8.969 1.00 0.00 C ATOM 780 OG SER A 64 -4.809 -4.944 -9.765 1.00 0.00 O ATOM 0 H SER A 64 -2.884 -2.408 -7.378 1.00 0.00 H new ATOM 0 HA SER A 64 -4.193 -2.395 -10.070 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.863 -4.399 -9.327 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.916 -4.572 -7.937 1.00 0.00 H new ATOM 0 HG SER A 64 -4.600 -5.901 -9.727 1.00 0.00 H new ATOM 786 N MET A 65 -5.653 -1.934 -7.257 1.00 0.00 N ATOM 787 CA MET A 65 -6.960 -1.653 -6.615 1.00 0.00 C ATOM 788 C MET A 65 -7.523 -0.338 -7.196 1.00 0.00 C ATOM 789 O MET A 65 -6.816 0.650 -7.251 1.00 0.00 O ATOM 790 CB MET A 65 -6.704 -1.521 -5.107 1.00 0.00 C ATOM 791 CG MET A 65 -7.833 -0.752 -4.432 1.00 0.00 C ATOM 792 SD MET A 65 -7.740 -1.001 -2.646 1.00 0.00 S ATOM 793 CE MET A 65 -6.054 -0.386 -2.430 1.00 0.00 C ATOM 0 H MET A 65 -4.838 -1.655 -6.710 1.00 0.00 H new ATOM 0 HA MET A 65 -7.685 -2.446 -6.798 1.00 0.00 H new ATOM 0 HB2 MET A 65 -6.615 -2.511 -4.661 1.00 0.00 H new ATOM 0 HB3 MET A 65 -5.757 -1.009 -4.938 1.00 0.00 H new ATOM 0 HG2 MET A 65 -7.757 0.310 -4.667 1.00 0.00 H new ATOM 0 HG3 MET A 65 -8.797 -1.094 -4.809 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.946 0.036 -1.431 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.348 -1.207 -2.555 1.00 0.00 H new ATOM 0 HE3 MET A 65 -5.850 0.385 -3.173 1.00 0.00 H new ATOM 803 N PRO A 66 -8.770 -0.300 -7.631 1.00 0.00 N ATOM 804 CA PRO A 66 -9.374 0.940 -8.202 1.00 0.00 C ATOM 805 C PRO A 66 -8.888 2.218 -7.503 1.00 0.00 C ATOM 806 O PRO A 66 -8.410 2.189 -6.386 1.00 0.00 O ATOM 807 CB PRO A 66 -10.864 0.718 -7.985 1.00 0.00 C ATOM 808 CG PRO A 66 -11.039 -0.755 -8.174 1.00 0.00 C ATOM 809 CD PRO A 66 -9.752 -1.410 -7.640 1.00 0.00 C ATOM 0 HA PRO A 66 -9.099 1.094 -9.246 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -11.174 1.033 -6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -11.461 1.286 -8.699 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -11.914 -1.116 -7.633 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -11.192 -0.997 -9.226 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -9.898 -1.824 -6.642 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -9.424 -2.229 -8.280 1.00 0.00 H new ATOM 817 N THR A 67 -8.989 3.332 -8.175 1.00 0.00 N ATOM 818 CA THR A 67 -8.517 4.625 -7.595 1.00 0.00 C ATOM 819 C THR A 67 -9.297 5.003 -6.326 1.00 0.00 C ATOM 820 O THR A 67 -8.735 5.524 -5.383 1.00 0.00 O ATOM 821 CB THR A 67 -8.690 5.729 -8.644 1.00 0.00 C ATOM 822 OG1 THR A 67 -7.922 5.408 -9.796 1.00 0.00 O ATOM 823 CG2 THR A 67 -8.221 7.071 -8.073 1.00 0.00 C ATOM 0 H THR A 67 -9.383 3.404 -9.113 1.00 0.00 H new ATOM 0 HA THR A 67 -7.469 4.512 -7.319 1.00 0.00 H new ATOM 0 HB THR A 67 -9.743 5.806 -8.915 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.032 6.112 -10.469 1.00 0.00 H new ATOM 0 HG21 THR A 67 -8.347 7.850 -8.825 1.00 0.00 H new ATOM 0 HG22 THR A 67 -8.813 7.318 -7.191 1.00 0.00 H new ATOM 0 HG23 THR A 67 -7.169 7.001 -7.796 1.00 0.00 H new ATOM 831 N LYS A 68 -10.585 4.787 -6.298 1.00 0.00 N ATOM 832 CA LYS A 68 -11.379 5.186 -5.094 1.00 0.00 C ATOM 833 C LYS A 68 -10.742 4.633 -3.810 1.00 0.00 C ATOM 834 O LYS A 68 -10.378 5.380 -2.922 1.00 0.00 O ATOM 835 CB LYS A 68 -12.811 4.657 -5.230 1.00 0.00 C ATOM 836 CG LYS A 68 -13.645 5.089 -4.018 1.00 0.00 C ATOM 837 CD LYS A 68 -15.073 4.565 -4.168 1.00 0.00 C ATOM 838 CE LYS A 68 -15.899 4.994 -2.953 1.00 0.00 C ATOM 839 NZ LYS A 68 -15.319 4.386 -1.723 1.00 0.00 N ATOM 0 H LYS A 68 -11.121 4.355 -7.050 1.00 0.00 H new ATOM 0 HA LYS A 68 -11.391 6.274 -5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.262 5.036 -6.147 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.800 3.570 -5.306 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.200 4.704 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -13.652 6.176 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.521 4.954 -5.082 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.067 3.478 -4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.904 6.081 -2.868 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -16.935 4.679 -3.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.039 4.366 -0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.007 3.416 -1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.505 4.951 -1.407 1.00 0.00 H new ATOM 853 N GLU A 69 -10.605 3.340 -3.690 1.00 0.00 N ATOM 854 CA GLU A 69 -9.997 2.773 -2.448 1.00 0.00 C ATOM 855 C GLU A 69 -8.551 3.250 -2.304 1.00 0.00 C ATOM 856 O GLU A 69 -8.084 3.514 -1.214 1.00 0.00 O ATOM 857 CB GLU A 69 -10.028 1.241 -2.493 1.00 0.00 C ATOM 858 CG GLU A 69 -11.466 0.733 -2.342 1.00 0.00 C ATOM 859 CD GLU A 69 -12.239 0.960 -3.642 1.00 0.00 C ATOM 860 OE1 GLU A 69 -11.613 1.307 -4.630 1.00 0.00 O ATOM 861 OE2 GLU A 69 -13.446 0.783 -3.628 1.00 0.00 O ATOM 0 H GLU A 69 -10.885 2.655 -4.392 1.00 0.00 H new ATOM 0 HA GLU A 69 -10.577 3.117 -1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -9.608 0.890 -3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -9.406 0.834 -1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.461 -0.328 -2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -11.960 1.252 -1.520 1.00 0.00 H new ATOM 868 N ARG A 70 -7.832 3.353 -3.386 1.00 0.00 N ATOM 869 CA ARG A 70 -6.413 3.800 -3.293 1.00 0.00 C ATOM 870 C ARG A 70 -6.351 5.193 -2.656 1.00 0.00 C ATOM 871 O ARG A 70 -5.484 5.477 -1.855 1.00 0.00 O ATOM 872 CB ARG A 70 -5.817 3.870 -4.704 1.00 0.00 C ATOM 873 CG ARG A 70 -4.350 4.313 -4.639 1.00 0.00 C ATOM 874 CD ARG A 70 -3.787 4.404 -6.057 1.00 0.00 C ATOM 875 NE ARG A 70 -4.446 5.532 -6.773 1.00 0.00 N ATOM 876 CZ ARG A 70 -3.910 6.025 -7.855 1.00 0.00 C ATOM 877 NH1 ARG A 70 -2.775 5.555 -8.295 1.00 0.00 N ATOM 878 NH2 ARG A 70 -4.504 6.997 -8.492 1.00 0.00 N ATOM 0 H ARG A 70 -8.163 3.148 -4.329 1.00 0.00 H new ATOM 0 HA ARG A 70 -5.850 3.095 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -5.889 2.895 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -6.389 4.569 -5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.272 5.280 -4.141 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.769 3.603 -4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -2.709 4.559 -6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.959 3.469 -6.590 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.319 5.920 -6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.306 4.801 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.357 5.941 -9.141 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.387 7.371 -8.144 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.085 7.383 -9.338 1.00 0.00 H new ATOM 892 N GLU A 71 -7.254 6.065 -3.012 1.00 0.00 N ATOM 893 CA GLU A 71 -7.238 7.428 -2.439 1.00 0.00 C ATOM 894 C GLU A 71 -7.389 7.344 -0.915 1.00 0.00 C ATOM 895 O GLU A 71 -6.749 8.066 -0.178 1.00 0.00 O ATOM 896 CB GLU A 71 -8.403 8.205 -3.055 1.00 0.00 C ATOM 897 CG GLU A 71 -8.435 9.631 -2.520 1.00 0.00 C ATOM 898 CD GLU A 71 -7.211 10.400 -3.022 1.00 0.00 C ATOM 899 OE1 GLU A 71 -6.541 9.898 -3.909 1.00 0.00 O ATOM 900 OE2 GLU A 71 -6.969 11.483 -2.516 1.00 0.00 O ATOM 0 H GLU A 71 -8.004 5.885 -3.679 1.00 0.00 H new ATOM 0 HA GLU A 71 -6.298 7.934 -2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -8.305 8.220 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -9.343 7.703 -2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -9.348 10.130 -2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -8.447 9.620 -1.430 1.00 0.00 H new ATOM 907 N GLN A 72 -8.240 6.477 -0.440 1.00 0.00 N ATOM 908 CA GLN A 72 -8.441 6.359 1.034 1.00 0.00 C ATOM 909 C GLN A 72 -7.152 5.876 1.700 1.00 0.00 C ATOM 910 O GLN A 72 -6.792 6.328 2.770 1.00 0.00 O ATOM 911 CB GLN A 72 -9.569 5.366 1.325 1.00 0.00 C ATOM 912 CG GLN A 72 -10.909 5.971 0.897 1.00 0.00 C ATOM 913 CD GLN A 72 -11.266 7.134 1.824 1.00 0.00 C ATOM 914 OE1 GLN A 72 -11.459 6.945 3.009 1.00 0.00 O ATOM 915 NE2 GLN A 72 -11.359 8.340 1.331 1.00 0.00 N ATOM 0 H GLN A 72 -8.805 5.845 -1.007 1.00 0.00 H new ATOM 0 HA GLN A 72 -8.707 7.337 1.434 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -9.393 4.433 0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.590 5.125 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.849 6.320 -0.134 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.690 5.212 0.932 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -11.197 8.498 0.336 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.594 9.123 1.941 1.00 0.00 H new ATOM 924 N VAL A 73 -6.452 4.963 1.088 1.00 0.00 N ATOM 925 CA VAL A 73 -5.193 4.464 1.707 1.00 0.00 C ATOM 926 C VAL A 73 -4.168 5.600 1.745 1.00 0.00 C ATOM 927 O VAL A 73 -3.489 5.801 2.732 1.00 0.00 O ATOM 928 CB VAL A 73 -4.650 3.297 0.876 1.00 0.00 C ATOM 929 CG1 VAL A 73 -3.239 2.929 1.343 1.00 0.00 C ATOM 930 CG2 VAL A 73 -5.569 2.088 1.052 1.00 0.00 C ATOM 0 H VAL A 73 -6.695 4.543 0.191 1.00 0.00 H new ATOM 0 HA VAL A 73 -5.387 4.120 2.723 1.00 0.00 H new ATOM 0 HB VAL A 73 -4.613 3.591 -0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -2.863 2.098 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -2.580 3.789 1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -3.268 2.637 2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -5.189 1.253 0.463 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -5.601 1.805 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.574 2.342 0.714 1.00 0.00 H new ATOM 940 N ILE A 74 -4.060 6.356 0.688 1.00 0.00 N ATOM 941 CA ILE A 74 -3.089 7.485 0.687 1.00 0.00 C ATOM 942 C ILE A 74 -3.451 8.458 1.812 1.00 0.00 C ATOM 943 O ILE A 74 -2.593 8.988 2.487 1.00 0.00 O ATOM 944 CB ILE A 74 -3.105 8.203 -0.663 1.00 0.00 C ATOM 945 CG1 ILE A 74 -2.529 7.267 -1.730 1.00 0.00 C ATOM 946 CG2 ILE A 74 -2.247 9.472 -0.577 1.00 0.00 C ATOM 947 CD1 ILE A 74 -2.731 7.875 -3.117 1.00 0.00 C ATOM 0 H ILE A 74 -4.599 6.242 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.084 7.097 0.852 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.127 8.477 -0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -1.467 7.102 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -3.017 6.294 -1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.258 9.984 -1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -2.650 10.133 0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.222 9.202 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.319 7.205 -3.872 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -3.796 8.017 -3.300 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -2.222 8.837 -3.170 1.00 0.00 H new ATOM 959 N ALA A 75 -4.716 8.703 2.018 1.00 0.00 N ATOM 960 CA ALA A 75 -5.121 9.644 3.100 1.00 0.00 C ATOM 961 C ALA A 75 -4.479 9.192 4.413 1.00 0.00 C ATOM 962 O ALA A 75 -4.009 9.995 5.199 1.00 0.00 O ATOM 963 CB ALA A 75 -6.644 9.625 3.245 1.00 0.00 C ATOM 0 H ALA A 75 -5.484 8.294 1.486 1.00 0.00 H new ATOM 0 HA ALA A 75 -4.794 10.655 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -6.943 10.313 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -7.103 9.932 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -6.973 8.617 3.497 1.00 0.00 H new ATOM 969 N HIS A 76 -4.442 7.912 4.649 1.00 0.00 N ATOM 970 CA HIS A 76 -3.820 7.406 5.903 1.00 0.00 C ATOM 971 C HIS A 76 -2.329 7.750 5.889 1.00 0.00 C ATOM 972 O HIS A 76 -1.748 8.071 6.907 1.00 0.00 O ATOM 973 CB HIS A 76 -3.995 5.889 5.990 1.00 0.00 C ATOM 974 CG HIS A 76 -3.661 5.421 7.381 1.00 0.00 C ATOM 975 ND1 HIS A 76 -2.505 5.479 8.117 1.00 0.00 N flip ATOM 976 CD2 HIS A 76 -4.595 4.797 8.193 1.00 0.00 C flip ATOM 977 CE1 HIS A 76 -2.715 4.902 9.366 1.00 0.00 C flip ATOM 978 NE2 HIS A 76 -3.990 4.508 9.359 1.00 0.00 N flip ATOM 0 H HIS A 76 -4.815 7.194 4.028 1.00 0.00 H new ATOM 0 HA HIS A 76 -4.300 7.869 6.765 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -5.020 5.616 5.740 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -3.348 5.396 5.264 1.00 0.00 H new ATOM 0 HD1 HIS A 76 -1.625 5.884 7.797 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -5.622 4.582 7.936 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -2.000 4.796 10.168 1.00 0.00 H new ATOM 986 N LEU A 77 -1.702 7.695 4.742 1.00 0.00 N ATOM 987 CA LEU A 77 -0.251 8.024 4.681 1.00 0.00 C ATOM 988 C LEU A 77 -0.070 9.461 5.164 1.00 0.00 C ATOM 989 O LEU A 77 0.856 9.775 5.885 1.00 0.00 O ATOM 990 CB LEU A 77 0.253 7.920 3.236 1.00 0.00 C ATOM 991 CG LEU A 77 0.050 6.498 2.695 1.00 0.00 C ATOM 992 CD1 LEU A 77 0.506 6.442 1.225 1.00 0.00 C ATOM 993 CD2 LEU A 77 0.869 5.493 3.528 1.00 0.00 C ATOM 0 H LEU A 77 -2.130 7.438 3.853 1.00 0.00 H new ATOM 0 HA LEU A 77 0.311 7.329 5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -0.279 8.634 2.607 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.310 8.184 3.194 1.00 0.00 H new ATOM 0 HG LEU A 77 -1.006 6.236 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 77 0.363 5.433 0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -0.083 7.144 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 77 1.561 6.709 1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.718 4.487 3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.927 5.750 3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 77 0.542 5.530 4.567 1.00 0.00 H new