USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 ASN : amide:sc= -0.534 K(o=-0.93,f=-8.6!) USER MOD Set 1.2: A 25 THR OG1 : rot 63:sc= -0.529 USER MOD Set 1.3: A 27 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -62:sc= -1.27! USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.202 K(o=-0.2,f=-1.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0314 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.234 USER MOD Single : A 23 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-2.7) USER MOD Single : A 24 ASN : amide:sc= -2.48! X(o=-2.5!,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 70:sc= 1.47 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 44:sc= 0.0609 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.794 4.525 -6.767 1.00 5.36 N ATOM 2 CA SER A 1 12.672 4.634 -5.799 1.00 4.79 C ATOM 3 C SER A 1 12.357 6.091 -5.479 1.00 4.03 C ATOM 4 O SER A 1 13.240 6.855 -5.088 1.00 4.41 O ATOM 5 CB SER A 1 13.059 3.886 -4.521 1.00 5.41 C ATOM 6 OG SER A 1 12.851 2.490 -4.661 1.00 5.97 O ATOM 0 H1 SER A 1 13.985 3.522 -6.965 1.00 5.36 H new ATOM 0 H2 SER A 1 13.538 5.010 -7.651 1.00 5.36 H new ATOM 0 H3 SER A 1 14.645 4.966 -6.363 1.00 5.36 H new ATOM 0 HA SER A 1 11.777 4.194 -6.239 1.00 4.79 H new ATOM 0 HB2 SER A 1 14.106 4.079 -4.287 1.00 5.41 H new ATOM 0 HB3 SER A 1 12.471 4.262 -3.684 1.00 5.41 H new ATOM 0 HG SER A 1 13.108 2.036 -3.831 1.00 5.97 H new ATOM 14 N MET A 2 11.094 6.470 -5.650 1.00 3.36 N ATOM 15 CA MET A 2 10.664 7.838 -5.377 1.00 2.96 C ATOM 16 C MET A 2 9.381 7.850 -4.551 1.00 1.79 C ATOM 17 O MET A 2 8.473 8.640 -4.807 1.00 1.91 O ATOM 18 CB MET A 2 10.452 8.604 -6.687 1.00 3.67 C ATOM 19 CG MET A 2 9.913 7.745 -7.820 1.00 4.65 C ATOM 20 SD MET A 2 10.032 8.558 -9.425 1.00 5.71 S ATOM 21 CE MET A 2 8.879 7.580 -10.386 1.00 6.63 C ATOM 0 H MET A 2 10.352 5.851 -5.976 1.00 3.36 H new ATOM 0 HA MET A 2 11.449 8.330 -4.803 1.00 2.96 H new ATOM 0 HB2 MET A 2 9.761 9.428 -6.508 1.00 3.67 H new ATOM 0 HB3 MET A 2 11.400 9.045 -6.997 1.00 3.67 H new ATOM 0 HG2 MET A 2 10.464 6.805 -7.852 1.00 4.65 H new ATOM 0 HG3 MET A 2 8.871 7.497 -7.619 1.00 4.65 H new ATOM 0 HE1 MET A 2 8.841 7.961 -11.407 1.00 6.63 H new ATOM 0 HE2 MET A 2 9.206 6.540 -10.399 1.00 6.63 H new ATOM 0 HE3 MET A 2 7.887 7.643 -9.938 1.00 6.63 H new ATOM 31 N GLY A 3 9.317 6.971 -3.554 1.00 1.28 N ATOM 32 CA GLY A 3 8.144 6.899 -2.703 1.00 0.21 C ATOM 33 C GLY A 3 8.056 5.592 -1.938 1.00 0.18 C ATOM 34 O GLY A 3 8.950 5.259 -1.161 1.00 0.21 O ATOM 0 H GLY A 3 10.057 6.308 -3.321 1.00 1.28 H new ATOM 0 HA2 GLY A 3 8.161 7.729 -1.996 1.00 0.21 H new ATOM 0 HA3 GLY A 3 7.249 7.019 -3.314 1.00 0.21 H new ATOM 38 N LEU A 4 6.970 4.857 -2.157 1.00 0.16 N ATOM 39 CA LEU A 4 6.758 3.576 -1.491 1.00 0.14 C ATOM 40 C LEU A 4 7.879 2.594 -1.826 1.00 0.14 C ATOM 41 O LEU A 4 8.490 2.684 -2.891 1.00 0.17 O ATOM 42 CB LEU A 4 5.411 2.984 -1.912 1.00 0.17 C ATOM 43 CG LEU A 4 4.284 3.999 -2.113 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.374 3.562 -3.251 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.488 4.172 -0.830 1.00 0.23 C ATOM 0 H LEU A 4 6.220 5.128 -2.793 1.00 0.16 H new ATOM 0 HA LEU A 4 6.759 3.748 -0.415 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.550 2.432 -2.841 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.098 2.263 -1.157 1.00 0.17 H new ATOM 0 HG LEU A 4 4.727 4.960 -2.374 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.577 4.294 -3.382 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.953 3.487 -4.172 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.939 2.591 -3.016 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.691 4.897 -0.992 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.055 3.215 -0.539 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.147 4.528 -0.038 1.00 0.23 H new ATOM 57 N PRO A 5 8.157 1.632 -0.923 1.00 0.15 N ATOM 58 CA PRO A 5 9.203 0.625 -1.139 1.00 0.19 C ATOM 59 C PRO A 5 9.046 -0.088 -2.484 1.00 0.18 C ATOM 60 O PRO A 5 8.012 0.038 -3.139 1.00 0.16 O ATOM 61 CB PRO A 5 8.997 -0.357 0.016 1.00 0.22 C ATOM 62 CG PRO A 5 8.327 0.436 1.082 1.00 0.21 C ATOM 63 CD PRO A 5 7.475 1.451 0.375 1.00 0.16 C ATOM 0 HA PRO A 5 10.199 1.067 -1.163 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.383 -1.204 -0.291 1.00 0.22 H new ATOM 0 HB3 PRO A 5 9.947 -0.762 0.364 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.720 -0.205 1.721 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.061 0.923 1.724 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.453 1.096 0.245 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.419 2.386 0.933 1.00 0.16 H new ATOM 71 N PRO A 6 10.076 -0.839 -2.925 1.00 0.24 N ATOM 72 CA PRO A 6 10.031 -1.574 -4.195 1.00 0.27 C ATOM 73 C PRO A 6 8.800 -2.467 -4.293 1.00 0.25 C ATOM 74 O PRO A 6 8.250 -2.668 -5.376 1.00 0.41 O ATOM 75 CB PRO A 6 11.311 -2.422 -4.178 1.00 0.38 C ATOM 76 CG PRO A 6 11.781 -2.392 -2.762 1.00 0.38 C ATOM 77 CD PRO A 6 11.348 -1.064 -2.220 1.00 0.29 C ATOM 0 HA PRO A 6 9.971 -0.902 -5.051 1.00 0.27 H new ATOM 0 HB2 PRO A 6 11.112 -3.442 -4.505 1.00 0.38 H new ATOM 0 HB3 PRO A 6 12.064 -2.012 -4.852 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.346 -3.210 -2.188 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.864 -2.504 -2.706 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.215 -1.090 -1.138 1.00 0.29 H new ATOM 0 HD3 PRO A 6 12.075 -0.281 -2.433 1.00 0.29 H new ATOM 85 N GLY A 7 8.365 -2.987 -3.149 1.00 0.31 N ATOM 86 CA GLY A 7 7.199 -3.851 -3.122 1.00 0.29 C ATOM 87 C GLY A 7 6.029 -3.235 -2.375 1.00 0.44 C ATOM 88 O GLY A 7 5.523 -3.817 -1.419 1.00 1.03 O ATOM 0 H GLY A 7 8.799 -2.825 -2.240 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.894 -4.075 -4.144 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.465 -4.799 -2.654 1.00 0.29 H new ATOM 92 N TRP A 8 5.596 -2.057 -2.817 1.00 0.14 N ATOM 93 CA TRP A 8 4.467 -1.370 -2.197 1.00 0.09 C ATOM 94 C TRP A 8 3.822 -0.399 -3.180 1.00 0.10 C ATOM 95 O TRP A 8 4.389 0.646 -3.495 1.00 0.18 O ATOM 96 CB TRP A 8 4.917 -0.611 -0.941 1.00 0.13 C ATOM 97 CG TRP A 8 4.899 -1.443 0.303 1.00 0.11 C ATOM 98 CD1 TRP A 8 5.980 -1.892 1.002 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.744 -1.926 0.999 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.572 -2.620 2.090 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.201 -2.654 2.112 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.367 -1.803 0.793 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.331 -3.266 3.011 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.504 -2.412 1.687 1.00 0.19 C ATOM 105 CH2 TRP A 8 1.990 -3.133 2.783 1.00 0.16 C ATOM 0 H TRP A 8 6.011 -1.558 -3.604 1.00 0.14 H new ATOM 0 HA TRP A 8 3.733 -2.123 -1.911 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.926 -0.231 -1.099 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.269 0.254 -0.798 1.00 0.13 H new ATOM 0 HD1 TRP A 8 7.010 -1.702 0.737 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.188 -3.064 2.772 1.00 0.11 H new ATOM 0 HE3 TRP A 8 1.984 -1.243 -0.048 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.702 -3.825 3.857 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.438 -2.329 1.536 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.290 -3.595 3.464 1.00 0.16 H new ATOM 116 N ASP A 9 2.641 -0.757 -3.673 1.00 0.15 N ATOM 117 CA ASP A 9 1.911 0.097 -4.603 1.00 0.16 C ATOM 118 C ASP A 9 0.686 0.691 -3.920 1.00 0.13 C ATOM 119 O ASP A 9 0.249 0.191 -2.888 1.00 0.19 O ATOM 120 CB ASP A 9 1.492 -0.695 -5.843 1.00 0.18 C ATOM 121 CG ASP A 9 0.234 -1.511 -5.615 1.00 1.44 C ATOM 122 OD1 ASP A 9 0.137 -2.168 -4.557 1.00 2.10 O ATOM 123 OD2 ASP A 9 -0.654 -1.494 -6.494 1.00 1.90 O ATOM 0 H ASP A 9 2.169 -1.632 -3.444 1.00 0.15 H new ATOM 0 HA ASP A 9 2.568 0.908 -4.916 1.00 0.16 H new ATOM 0 HB2 ASP A 9 1.329 -0.006 -6.672 1.00 0.18 H new ATOM 0 HB3 ASP A 9 2.304 -1.360 -6.137 1.00 0.18 H new ATOM 128 N GLU A 10 0.136 1.756 -4.492 1.00 0.16 N ATOM 129 CA GLU A 10 -1.027 2.410 -3.904 1.00 0.14 C ATOM 130 C GLU A 10 -2.244 2.334 -4.824 1.00 0.13 C ATOM 131 O GLU A 10 -2.125 2.459 -6.043 1.00 0.19 O ATOM 132 CB GLU A 10 -0.701 3.869 -3.569 1.00 0.21 C ATOM 133 CG GLU A 10 -0.805 4.818 -4.754 1.00 0.63 C ATOM 134 CD GLU A 10 0.081 6.039 -4.607 1.00 1.07 C ATOM 135 OE1 GLU A 10 0.392 6.413 -3.456 1.00 1.53 O ATOM 136 OE2 GLU A 10 0.464 6.624 -5.642 1.00 1.87 O ATOM 0 H GLU A 10 0.473 2.182 -5.355 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.277 1.880 -2.985 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.376 4.210 -2.784 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.310 3.920 -3.164 1.00 0.21 H new ATOM 0 HG2 GLU A 10 -0.534 4.285 -5.665 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -1.841 5.138 -4.868 1.00 0.63 H new ATOM 143 N TYR A 11 -3.415 2.131 -4.222 1.00 0.15 N ATOM 144 CA TYR A 11 -4.666 2.046 -4.967 1.00 0.23 C ATOM 145 C TYR A 11 -5.857 2.102 -4.014 1.00 0.22 C ATOM 146 O TYR A 11 -5.755 1.690 -2.861 1.00 0.22 O ATOM 147 CB TYR A 11 -4.716 0.753 -5.786 1.00 0.32 C ATOM 148 CG TYR A 11 -4.527 0.961 -7.273 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.456 1.679 -8.016 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.416 0.448 -7.933 1.00 0.53 C ATOM 151 CE1 TYR A 11 -5.288 1.874 -9.374 1.00 0.77 C ATOM 152 CE2 TYR A 11 -3.241 0.638 -9.291 1.00 0.69 C ATOM 153 CZ TYR A 11 -4.181 1.339 -10.008 1.00 0.79 C ATOM 154 OH TYR A 11 -4.010 1.543 -11.358 1.00 0.97 O ATOM 0 H TYR A 11 -3.521 2.022 -3.213 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.717 2.896 -5.648 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -3.944 0.075 -5.423 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.675 0.264 -5.617 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -6.324 2.092 -7.524 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.677 -0.108 -7.375 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -6.016 2.440 -9.936 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.369 0.237 -9.787 1.00 0.69 H new ATOM 0 HH TYR A 11 -3.185 1.105 -11.653 1.00 0.97 H new ATOM 164 N LYS A 12 -6.981 2.624 -4.495 1.00 0.25 N ATOM 165 CA LYS A 12 -8.181 2.724 -3.672 1.00 0.28 C ATOM 166 C LYS A 12 -9.047 1.477 -3.818 1.00 0.35 C ATOM 167 O LYS A 12 -9.346 1.046 -4.932 1.00 0.43 O ATOM 168 CB LYS A 12 -8.996 3.962 -4.054 1.00 0.35 C ATOM 169 CG LYS A 12 -8.697 5.184 -3.202 1.00 0.42 C ATOM 170 CD LYS A 12 -9.552 6.372 -3.613 1.00 0.43 C ATOM 171 CE LYS A 12 -9.001 7.055 -4.854 1.00 0.48 C ATOM 172 NZ LYS A 12 -9.124 8.536 -4.774 1.00 1.44 N ATOM 0 H LYS A 12 -7.086 2.982 -5.444 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.864 2.812 -2.633 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.802 4.204 -5.099 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -10.057 3.726 -3.973 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.877 4.950 -2.153 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.642 5.444 -3.294 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.572 6.038 -3.803 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.599 7.089 -2.793 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -7.953 6.784 -4.982 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -9.533 6.694 -5.734 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -8.737 8.964 -5.639 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -10.126 8.796 -4.677 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -8.595 8.884 -3.949 1.00 1.44 H new ATOM 186 N THR A 13 -9.451 0.907 -2.688 1.00 0.34 N ATOM 187 CA THR A 13 -10.293 -0.284 -2.693 1.00 0.43 C ATOM 188 C THR A 13 -11.731 0.070 -3.055 1.00 0.51 C ATOM 189 O THR A 13 -12.016 1.191 -3.479 1.00 0.83 O ATOM 190 CB THR A 13 -10.272 -0.991 -1.326 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.165 -0.521 -0.549 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.173 -2.499 -1.498 1.00 0.65 C ATOM 0 H THR A 13 -9.210 1.250 -1.758 1.00 0.34 H new ATOM 0 HA THR A 13 -9.888 -0.961 -3.445 1.00 0.43 H new ATOM 0 HB THR A 13 -11.203 -0.761 -0.808 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.327 -0.739 -1.008 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.160 -2.977 -0.518 1.00 0.65 H new ATOM 0 HG22 THR A 13 -11.032 -2.858 -2.065 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.256 -2.745 -2.034 1.00 0.65 H new ATOM 200 N HIS A 14 -12.637 -0.892 -2.891 1.00 0.48 N ATOM 201 CA HIS A 14 -14.046 -0.676 -3.201 1.00 0.51 C ATOM 202 C HIS A 14 -14.618 0.464 -2.364 1.00 0.53 C ATOM 203 O HIS A 14 -15.434 1.251 -2.845 1.00 0.63 O ATOM 204 CB HIS A 14 -14.849 -1.956 -2.956 1.00 0.58 C ATOM 205 CG HIS A 14 -15.969 -2.153 -3.928 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.782 -2.640 -5.206 1.00 1.22 N ATOM 207 CD2 HIS A 14 -17.299 -1.924 -3.806 1.00 1.56 C ATOM 208 CE1 HIS A 14 -16.948 -2.702 -5.826 1.00 1.54 C ATOM 209 NE2 HIS A 14 -17.882 -2.274 -4.999 1.00 1.84 N ATOM 0 H HIS A 14 -12.420 -1.827 -2.546 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.122 -0.405 -4.254 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -14.177 -2.813 -3.009 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -15.256 -1.932 -1.945 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -17.806 -1.538 -2.934 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -17.108 -3.045 -6.838 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -18.878 -2.213 -5.212 1.00 1.84 H new ATOM 218 N ASN A 15 -14.179 0.551 -1.112 1.00 0.55 N ATOM 219 CA ASN A 15 -14.636 1.603 -0.211 1.00 0.63 C ATOM 220 C ASN A 15 -14.004 2.941 -0.578 1.00 0.59 C ATOM 221 O ASN A 15 -14.461 3.997 -0.139 1.00 0.86 O ATOM 222 CB ASN A 15 -14.299 1.250 1.235 1.00 0.73 C ATOM 223 CG ASN A 15 -15.420 1.600 2.193 1.00 1.18 C ATOM 224 OD1 ASN A 15 -16.599 1.510 1.849 1.00 2.09 O ATOM 225 ND2 ASN A 15 -15.057 2.008 3.403 1.00 1.59 N ATOM 0 H ASN A 15 -13.507 -0.095 -0.698 1.00 0.55 H new ATOM 0 HA ASN A 15 -15.718 1.688 -0.313 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -14.085 0.184 1.305 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -13.393 1.777 1.533 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -15.767 2.262 4.090 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -14.068 2.068 3.646 1.00 1.59 H new ATOM 232 N GLY A 16 -12.952 2.886 -1.388 1.00 0.35 N ATOM 233 CA GLY A 16 -12.268 4.095 -1.807 1.00 0.31 C ATOM 234 C GLY A 16 -11.125 4.463 -0.888 1.00 0.25 C ATOM 235 O GLY A 16 -10.638 5.593 -0.919 1.00 0.27 O ATOM 0 H GLY A 16 -12.560 2.022 -1.763 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.887 3.960 -2.819 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.981 4.918 -1.842 1.00 0.31 H new ATOM 239 N LYS A 17 -10.694 3.515 -0.062 1.00 0.22 N ATOM 240 CA LYS A 17 -9.562 3.751 0.823 1.00 0.19 C ATOM 241 C LYS A 17 -8.267 3.538 0.050 1.00 0.17 C ATOM 242 O LYS A 17 -8.081 2.501 -0.590 1.00 0.19 O ATOM 243 CB LYS A 17 -9.623 2.840 2.064 1.00 0.21 C ATOM 244 CG LYS A 17 -9.093 1.429 1.846 1.00 0.26 C ATOM 245 CD LYS A 17 -9.806 0.424 2.735 1.00 0.54 C ATOM 246 CE LYS A 17 -11.001 -0.198 2.031 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.682 -1.211 2.882 1.00 0.95 N ATOM 0 H LYS A 17 -11.107 2.585 0.012 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.600 4.780 1.180 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -9.054 3.307 2.868 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.658 2.777 2.400 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.222 1.148 0.801 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.023 1.405 2.053 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -9.109 -0.360 3.031 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -10.138 0.917 3.649 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -11.710 0.584 1.760 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -10.672 -0.666 1.103 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -12.491 -1.611 2.365 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -11.013 -1.971 3.120 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -12.019 -0.760 3.757 1.00 0.95 H new ATOM 261 N THR A 18 -7.417 4.559 0.029 1.00 0.18 N ATOM 262 CA THR A 18 -6.150 4.471 -0.679 1.00 0.20 C ATOM 263 C THR A 18 -5.249 3.449 -0.004 1.00 0.16 C ATOM 264 O THR A 18 -4.376 3.800 0.792 1.00 0.23 O ATOM 265 CB THR A 18 -5.430 5.833 -0.733 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.388 6.896 -0.668 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.608 5.960 -2.006 1.00 0.31 C ATOM 0 H THR A 18 -7.583 5.452 0.493 1.00 0.18 H new ATOM 0 HA THR A 18 -6.365 4.161 -1.702 1.00 0.20 H new ATOM 0 HB THR A 18 -4.757 5.898 0.122 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.923 7.758 -0.701 1.00 0.34 H new ATOM 0 HG21 THR A 18 -4.109 6.929 -2.022 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.861 5.167 -2.037 1.00 0.31 H new ATOM 0 HG23 THR A 18 -5.264 5.875 -2.873 1.00 0.31 H new ATOM 275 N TYR A 19 -5.501 2.176 -0.287 1.00 0.12 N ATOM 276 CA TYR A 19 -4.755 1.096 0.334 1.00 0.14 C ATOM 277 C TYR A 19 -3.518 0.729 -0.478 1.00 0.09 C ATOM 278 O TYR A 19 -3.544 0.706 -1.710 1.00 0.13 O ATOM 279 CB TYR A 19 -5.663 -0.130 0.532 1.00 0.22 C ATOM 280 CG TYR A 19 -5.548 -1.190 -0.545 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.217 -1.057 -1.754 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.785 -2.333 -0.340 1.00 0.33 C ATOM 283 CE1 TYR A 19 -6.118 -2.026 -2.735 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.681 -3.307 -1.315 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.350 -3.149 -2.511 1.00 0.46 C ATOM 286 OH TYR A 19 -5.249 -4.115 -3.484 1.00 0.57 O ATOM 0 H TYR A 19 -6.218 1.870 -0.944 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.412 1.441 1.309 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.430 -0.585 1.495 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.698 0.207 0.581 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -6.825 -0.182 -1.931 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.264 -2.463 0.597 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.640 -1.904 -3.673 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.079 -4.187 -1.142 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.670 -4.839 -3.167 1.00 0.57 H new ATOM 296 N TYR A 20 -2.436 0.446 0.234 1.00 0.12 N ATOM 297 CA TYR A 20 -1.185 0.046 -0.387 1.00 0.13 C ATOM 298 C TYR A 20 -1.004 -1.462 -0.251 1.00 0.13 C ATOM 299 O TYR A 20 -1.412 -2.052 0.751 1.00 0.17 O ATOM 300 CB TYR A 20 -0.012 0.788 0.257 1.00 0.19 C ATOM 301 CG TYR A 20 -0.281 2.260 0.487 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.044 2.684 1.567 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.212 3.224 -0.385 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.297 4.026 1.779 1.00 0.25 C ATOM 305 CE2 TYR A 20 -0.034 4.567 -0.178 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.759 4.967 0.915 1.00 0.26 C ATOM 307 OH TYR A 20 -1.041 6.299 1.112 1.00 0.32 O ATOM 0 H TYR A 20 -2.402 0.487 1.253 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.212 0.304 -1.446 1.00 0.13 H new ATOM 0 HB2 TYR A 20 0.226 0.317 1.211 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.867 0.683 -0.379 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.446 1.953 2.253 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.798 2.917 -1.239 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -1.909 4.339 2.612 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.344 5.300 -0.875 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.590 6.834 0.426 1.00 0.32 H new ATOM 317 N TYR A 21 -0.432 -2.092 -1.272 1.00 0.11 N ATOM 318 CA TYR A 21 -0.250 -3.538 -1.258 1.00 0.11 C ATOM 319 C TYR A 21 1.200 -3.929 -1.518 1.00 0.09 C ATOM 320 O TYR A 21 1.895 -3.303 -2.320 1.00 0.13 O ATOM 321 CB TYR A 21 -1.163 -4.194 -2.295 1.00 0.16 C ATOM 322 CG TYR A 21 -1.091 -5.705 -2.306 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.573 -6.452 -1.237 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.546 -6.385 -3.386 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.509 -7.832 -1.244 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.478 -7.765 -3.402 1.00 0.23 C ATOM 327 CZ TYR A 21 -0.962 -8.484 -2.329 1.00 0.20 C ATOM 328 OH TYR A 21 -0.896 -9.858 -2.340 1.00 0.24 O ATOM 0 H TYR A 21 -0.089 -1.628 -2.113 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.516 -3.894 -0.263 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.192 -3.890 -2.103 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -0.900 -3.820 -3.285 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -2.005 -5.945 -0.387 1.00 0.23 H new ATOM 0 HD2 TYR A 21 -0.168 -5.826 -4.229 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.885 -8.397 -0.404 1.00 0.26 H new ATOM 0 HE2 TYR A 21 -0.048 -8.278 -4.250 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.484 -10.159 -3.177 1.00 0.24 H new ATOM 338 N ASN A 22 1.643 -4.978 -0.830 1.00 0.09 N ATOM 339 CA ASN A 22 2.996 -5.493 -0.982 1.00 0.11 C ATOM 340 C ASN A 22 2.970 -6.821 -1.731 1.00 0.08 C ATOM 341 O ASN A 22 2.417 -7.806 -1.238 1.00 0.11 O ATOM 342 CB ASN A 22 3.648 -5.678 0.392 1.00 0.19 C ATOM 343 CG ASN A 22 5.042 -6.271 0.308 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.649 -6.318 -0.761 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.561 -6.720 1.445 1.00 1.06 N ATOM 0 H ASN A 22 1.076 -5.491 -0.155 1.00 0.09 H new ATOM 0 HA ASN A 22 3.582 -4.775 -1.556 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.699 -4.714 0.898 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.019 -6.326 1.003 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.498 -7.123 1.454 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.023 -6.662 2.309 1.00 1.06 H new ATOM 352 N HIS A 23 3.549 -6.828 -2.929 1.00 0.12 N ATOM 353 CA HIS A 23 3.562 -8.018 -3.775 1.00 0.14 C ATOM 354 C HIS A 23 4.759 -8.915 -3.470 1.00 0.14 C ATOM 355 O HIS A 23 5.087 -9.809 -4.251 1.00 0.25 O ATOM 356 CB HIS A 23 3.582 -7.621 -5.255 1.00 0.19 C ATOM 357 CG HIS A 23 3.399 -6.155 -5.495 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.255 -5.473 -5.140 1.00 0.26 N ATOM 359 CD2 HIS A 23 4.225 -5.237 -6.052 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.382 -4.202 -5.470 1.00 0.40 C ATOM 361 NE2 HIS A 23 3.567 -4.032 -6.026 1.00 0.94 N ATOM 0 H HIS A 23 4.017 -6.019 -3.337 1.00 0.12 H new ATOM 0 HA HIS A 23 2.653 -8.579 -3.560 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.530 -7.935 -5.692 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.795 -8.165 -5.777 1.00 0.19 H new ATOM 0 HD2 HIS A 23 5.215 -5.419 -6.443 1.00 0.96 H new ATOM 0 HE1 HIS A 23 1.642 -3.431 -5.312 1.00 0.40 H new ATOM 0 HE2 HIS A 23 3.935 -3.148 -6.379 1.00 0.94 H new ATOM 370 N ASN A 24 5.407 -8.677 -2.336 1.00 0.15 N ATOM 371 CA ASN A 24 6.556 -9.480 -1.934 1.00 0.19 C ATOM 372 C ASN A 24 6.183 -10.410 -0.788 1.00 0.19 C ATOM 373 O ASN A 24 6.749 -11.493 -0.642 1.00 0.21 O ATOM 374 CB ASN A 24 7.714 -8.579 -1.509 1.00 0.25 C ATOM 375 CG ASN A 24 8.229 -7.718 -2.642 1.00 0.28 C ATOM 376 OD1 ASN A 24 8.182 -8.110 -3.808 1.00 0.30 O ATOM 377 ND2 ASN A 24 8.728 -6.537 -2.302 1.00 0.34 N ATOM 0 H ASN A 24 5.158 -7.937 -1.680 1.00 0.15 H new ATOM 0 HA ASN A 24 6.867 -10.080 -2.789 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.389 -7.938 -0.690 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.528 -9.196 -1.127 1.00 0.25 H new ATOM 0 HD21 ASN A 24 9.093 -5.912 -3.020 1.00 0.34 H new ATOM 0 HD22 ASN A 24 8.746 -6.254 -1.322 1.00 0.34 H new ATOM 384 N THR A 25 5.238 -9.966 0.031 1.00 0.17 N ATOM 385 CA THR A 25 4.787 -10.743 1.176 1.00 0.21 C ATOM 386 C THR A 25 3.267 -10.705 1.287 1.00 0.17 C ATOM 387 O THR A 25 2.701 -11.049 2.324 1.00 0.20 O ATOM 388 CB THR A 25 5.403 -10.216 2.487 1.00 0.26 C ATOM 389 OG1 THR A 25 4.750 -9.004 2.881 1.00 0.24 O ATOM 390 CG2 THR A 25 6.894 -9.960 2.323 1.00 0.33 C ATOM 0 H THR A 25 4.768 -9.067 -0.078 1.00 0.17 H new ATOM 0 HA THR A 25 5.115 -11.771 1.020 1.00 0.21 H new ATOM 0 HB THR A 25 5.263 -10.974 3.257 1.00 0.26 H new ATOM 0 HG1 THR A 25 3.804 -9.186 3.063 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.305 -9.589 3.262 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.395 -10.889 2.050 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.052 -9.219 1.540 1.00 0.33 H new ATOM 398 N LYS A 26 2.616 -10.281 0.204 1.00 0.13 N ATOM 399 CA LYS A 26 1.162 -10.180 0.165 1.00 0.12 C ATOM 400 C LYS A 26 0.643 -9.391 1.362 1.00 0.11 C ATOM 401 O LYS A 26 0.057 -9.957 2.286 1.00 0.15 O ATOM 402 CB LYS A 26 0.528 -11.574 0.135 1.00 0.17 C ATOM 403 CG LYS A 26 1.319 -12.585 -0.676 1.00 0.21 C ATOM 404 CD LYS A 26 0.834 -12.637 -2.113 1.00 0.46 C ATOM 405 CE LYS A 26 1.385 -13.852 -2.835 1.00 0.65 C ATOM 406 NZ LYS A 26 0.300 -14.746 -3.327 1.00 1.29 N ATOM 0 H LYS A 26 3.078 -10.001 -0.661 1.00 0.13 H new ATOM 0 HA LYS A 26 0.883 -9.649 -0.745 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.427 -11.940 1.157 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.478 -11.497 -0.277 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.377 -12.323 -0.656 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.226 -13.572 -0.222 1.00 0.21 H new ATOM 0 HD2 LYS A 26 -0.256 -12.663 -2.131 1.00 0.46 H new ATOM 0 HD3 LYS A 26 1.140 -11.731 -2.636 1.00 0.46 H new ATOM 0 HE2 LYS A 26 1.997 -13.527 -3.676 1.00 0.65 H new ATOM 0 HE3 LYS A 26 2.037 -14.409 -2.162 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 0.718 -15.564 -3.814 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 -0.269 -15.077 -2.522 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 -0.308 -14.222 -3.989 1.00 1.29 H new ATOM 420 N THR A 27 0.877 -8.081 1.348 1.00 0.08 N ATOM 421 CA THR A 27 0.450 -7.222 2.450 1.00 0.10 C ATOM 422 C THR A 27 -0.510 -6.135 1.981 1.00 0.11 C ATOM 423 O THR A 27 -0.106 -5.180 1.318 1.00 0.14 O ATOM 424 CB THR A 27 1.651 -6.559 3.144 1.00 0.13 C ATOM 425 OG1 THR A 27 2.714 -7.506 3.296 1.00 0.20 O ATOM 426 CG2 THR A 27 1.251 -6.018 4.507 1.00 0.12 C ATOM 0 H THR A 27 1.357 -7.593 0.591 1.00 0.08 H new ATOM 0 HA THR A 27 -0.066 -7.869 3.160 1.00 0.10 H new ATOM 0 HB THR A 27 1.991 -5.730 2.523 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.475 -7.075 3.737 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.115 -5.553 4.982 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.460 -5.277 4.387 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.890 -6.835 5.131 1.00 0.12 H new ATOM 434 N SER A 28 -1.779 -6.266 2.359 1.00 0.10 N ATOM 435 CA SER A 28 -2.792 -5.285 1.986 1.00 0.13 C ATOM 436 C SER A 28 -3.198 -4.436 3.187 1.00 0.12 C ATOM 437 O SER A 28 -3.805 -4.933 4.136 1.00 0.19 O ATOM 438 CB SER A 28 -4.022 -5.985 1.402 1.00 0.16 C ATOM 439 OG SER A 28 -5.110 -5.086 1.276 1.00 1.05 O ATOM 0 H SER A 28 -2.129 -7.041 2.922 1.00 0.10 H new ATOM 0 HA SER A 28 -2.363 -4.629 1.229 1.00 0.13 H new ATOM 0 HB2 SER A 28 -3.777 -6.403 0.426 1.00 0.16 H new ATOM 0 HB3 SER A 28 -4.308 -6.819 2.043 1.00 0.16 H new ATOM 0 HG SER A 28 -4.918 -4.438 0.567 1.00 1.05 H new ATOM 445 N THR A 29 -2.859 -3.150 3.134 1.00 0.13 N ATOM 446 CA THR A 29 -3.184 -2.223 4.214 1.00 0.15 C ATOM 447 C THR A 29 -3.585 -0.863 3.651 1.00 0.17 C ATOM 448 O THR A 29 -3.401 -0.605 2.465 1.00 0.34 O ATOM 449 CB THR A 29 -1.990 -2.049 5.177 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.443 -1.512 6.426 1.00 0.27 O ATOM 451 CG2 THR A 29 -0.925 -1.136 4.581 1.00 0.26 C ATOM 0 H THR A 29 -2.358 -2.726 2.353 1.00 0.13 H new ATOM 0 HA THR A 29 -4.022 -2.645 4.768 1.00 0.15 H new ATOM 0 HB THR A 29 -1.545 -3.030 5.340 1.00 0.20 H new ATOM 0 HG1 THR A 29 -1.680 -1.406 7.032 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.098 -1.034 5.284 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.558 -1.565 3.649 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.356 -0.155 4.384 1.00 0.26 H new ATOM 459 N TRP A 30 -4.129 0.007 4.500 1.00 0.14 N ATOM 460 CA TRP A 30 -4.526 1.344 4.060 1.00 0.14 C ATOM 461 C TRP A 30 -3.542 2.393 4.569 1.00 0.14 C ATOM 462 O TRP A 30 -3.484 3.508 4.049 1.00 0.19 O ATOM 463 CB TRP A 30 -5.947 1.697 4.526 1.00 0.16 C ATOM 464 CG TRP A 30 -6.587 0.662 5.400 1.00 0.18 C ATOM 465 CD1 TRP A 30 -6.910 0.794 6.718 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.010 -0.648 5.012 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.495 -0.361 7.179 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.564 -1.263 6.149 1.00 0.36 C ATOM 469 CE3 TRP A 30 -6.956 -1.364 3.816 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.069 -2.561 6.120 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.456 -2.652 3.787 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.006 -3.240 4.933 1.00 0.46 C ATOM 0 H TRP A 30 -4.304 -0.186 5.486 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.516 1.340 2.970 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -5.914 2.642 5.068 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.575 1.854 3.649 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -6.732 1.678 7.313 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -7.824 -0.521 8.131 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.531 -0.920 2.928 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.495 -3.015 7.002 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.422 -3.214 2.866 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.388 -4.249 4.879 1.00 0.46 H new ATOM 483 N THR A 31 -2.769 2.027 5.588 1.00 0.14 N ATOM 484 CA THR A 31 -1.788 2.935 6.174 1.00 0.19 C ATOM 485 C THR A 31 -0.545 3.050 5.301 1.00 0.15 C ATOM 486 O THR A 31 -0.178 2.111 4.594 1.00 0.15 O ATOM 487 CB THR A 31 -1.367 2.475 7.581 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.508 1.986 8.298 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.727 3.618 8.356 1.00 0.36 C ATOM 0 H THR A 31 -2.803 1.106 6.025 1.00 0.14 H new ATOM 0 HA THR A 31 -2.270 3.910 6.244 1.00 0.19 H new ATOM 0 HB THR A 31 -0.634 1.675 7.474 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.232 1.694 9.192 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.438 3.269 9.347 1.00 0.36 H new ATOM 0 HG22 THR A 31 0.157 3.969 7.823 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.441 4.436 8.454 1.00 0.36 H new ATOM 497 N ASP A 32 0.102 4.209 5.369 1.00 0.19 N ATOM 498 CA ASP A 32 1.309 4.467 4.589 1.00 0.19 C ATOM 499 C ASP A 32 2.401 3.442 4.905 1.00 0.15 C ATOM 500 O ASP A 32 2.894 3.378 6.031 1.00 0.23 O ATOM 501 CB ASP A 32 1.829 5.879 4.868 1.00 0.25 C ATOM 502 CG ASP A 32 1.891 6.730 3.615 1.00 1.42 C ATOM 503 OD1 ASP A 32 2.319 6.209 2.564 1.00 2.13 O ATOM 504 OD2 ASP A 32 1.509 7.918 3.684 1.00 2.10 O ATOM 0 H ASP A 32 -0.190 4.988 5.959 1.00 0.19 H new ATOM 0 HA ASP A 32 1.050 4.380 3.534 1.00 0.19 H new ATOM 0 HB2 ASP A 32 1.183 6.363 5.601 1.00 0.25 H new ATOM 0 HB3 ASP A 32 2.823 5.816 5.311 1.00 0.25 H new ATOM 509 N PRO A 33 2.805 2.632 3.904 1.00 0.13 N ATOM 510 CA PRO A 33 3.841 1.610 4.084 1.00 0.16 C ATOM 511 C PRO A 33 5.191 2.209 4.454 1.00 0.15 C ATOM 512 O PRO A 33 6.027 1.550 5.073 1.00 0.24 O ATOM 513 CB PRO A 33 3.919 0.908 2.724 1.00 0.25 C ATOM 514 CG PRO A 33 3.261 1.830 1.754 1.00 0.27 C ATOM 515 CD PRO A 33 2.267 2.638 2.535 1.00 0.23 C ATOM 0 HA PRO A 33 3.594 0.935 4.903 1.00 0.16 H new ATOM 0 HB2 PRO A 33 4.954 0.717 2.441 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.413 -0.057 2.752 1.00 0.25 H new ATOM 0 HG2 PRO A 33 3.996 2.477 1.276 1.00 0.27 H new ATOM 0 HG3 PRO A 33 2.766 1.269 0.961 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.181 3.652 2.144 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.272 2.195 2.495 1.00 0.23 H new ATOM 523 N ARG A 34 5.388 3.469 4.087 1.00 0.22 N ATOM 524 CA ARG A 34 6.629 4.173 4.397 1.00 0.29 C ATOM 525 C ARG A 34 6.804 4.307 5.906 1.00 0.33 C ATOM 526 O ARG A 34 7.885 4.647 6.388 1.00 0.44 O ATOM 527 CB ARG A 34 6.633 5.558 3.747 1.00 0.36 C ATOM 528 CG ARG A 34 6.213 5.545 2.288 1.00 0.64 C ATOM 529 CD ARG A 34 7.308 6.095 1.389 1.00 0.87 C ATOM 530 NE ARG A 34 7.551 7.514 1.629 1.00 1.71 N ATOM 531 CZ ARG A 34 8.578 7.978 2.335 1.00 2.41 C ATOM 532 NH1 ARG A 34 9.458 7.137 2.864 1.00 2.67 N ATOM 533 NH2 ARG A 34 8.728 9.283 2.510 1.00 3.34 N ATOM 0 H ARG A 34 4.705 4.026 3.574 1.00 0.22 H new ATOM 0 HA ARG A 34 7.461 3.593 3.997 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.963 6.213 4.304 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.633 5.984 3.825 1.00 0.36 H new ATOM 0 HG2 ARG A 34 5.971 4.526 1.987 1.00 0.64 H new ATOM 0 HG3 ARG A 34 5.307 6.138 2.164 1.00 0.64 H new ATOM 0 HD2 ARG A 34 8.229 5.536 1.556 1.00 0.87 H new ATOM 0 HD3 ARG A 34 7.029 5.946 0.346 1.00 0.87 H new ATOM 0 HE ARG A 34 6.896 8.188 1.233 1.00 1.71 H new ATOM 0 HH11 ARG A 34 9.348 6.132 2.729 1.00 2.67 H new ATOM 0 HH12 ARG A 34 10.245 7.496 3.405 1.00 2.67 H new ATOM 0 HH21 ARG A 34 8.055 9.933 2.103 1.00 3.34 H new ATOM 0 HH22 ARG A 34 9.516 9.638 3.052 1.00 3.34 H new ATOM 547 N MET A 35 5.722 4.046 6.639 1.00 0.39 N ATOM 548 CA MET A 35 5.728 4.099 8.095 1.00 0.62 C ATOM 549 C MET A 35 6.438 5.347 8.615 1.00 0.89 C ATOM 550 O MET A 35 7.620 5.306 8.957 1.00 1.70 O ATOM 551 CB MET A 35 6.389 2.841 8.644 1.00 1.67 C ATOM 552 CG MET A 35 5.415 1.892 9.309 1.00 2.51 C ATOM 553 SD MET A 35 6.022 0.197 9.371 1.00 3.65 S ATOM 554 CE MET A 35 4.500 -0.715 9.125 1.00 4.50 C ATOM 0 H MET A 35 4.819 3.792 6.238 1.00 0.39 H new ATOM 0 HA MET A 35 4.695 4.151 8.440 1.00 0.62 H new ATOM 0 HB2 MET A 35 6.894 2.320 7.831 1.00 1.67 H new ATOM 0 HB3 MET A 35 7.156 3.127 9.364 1.00 1.67 H new ATOM 0 HG2 MET A 35 5.213 2.238 10.323 1.00 2.51 H new ATOM 0 HG3 MET A 35 4.468 1.914 8.770 1.00 2.51 H new ATOM 0 HE1 MET A 35 4.710 -1.784 9.138 1.00 4.50 H new ATOM 0 HE2 MET A 35 3.798 -0.474 9.923 1.00 4.50 H new ATOM 0 HE3 MET A 35 4.064 -0.443 8.164 1.00 4.50 H new ATOM 564 N SER A 36 5.705 6.455 8.675 1.00 1.56 N ATOM 565 CA SER A 36 6.259 7.715 9.155 1.00 2.44 C ATOM 566 C SER A 36 6.117 7.831 10.669 1.00 2.75 C ATOM 567 O SER A 36 5.432 7.026 11.301 1.00 3.14 O ATOM 568 CB SER A 36 5.564 8.894 8.474 1.00 3.29 C ATOM 569 OG SER A 36 5.797 8.886 7.076 1.00 4.00 O ATOM 0 H SER A 36 4.725 6.505 8.397 1.00 1.56 H new ATOM 0 HA SER A 36 7.320 7.734 8.906 1.00 2.44 H new ATOM 0 HB2 SER A 36 4.492 8.849 8.667 1.00 3.29 H new ATOM 0 HB3 SER A 36 5.926 9.829 8.901 1.00 3.29 H new ATOM 0 HG SER A 36 5.340 9.649 6.664 1.00 4.00 H new ATOM 575 N SER A 37 6.770 8.836 11.244 1.00 3.21 N ATOM 576 CA SER A 37 6.718 9.057 12.684 1.00 4.00 C ATOM 577 C SER A 37 5.506 9.902 13.063 1.00 4.48 C ATOM 578 O SER A 37 4.617 9.378 13.766 1.00 4.82 O ATOM 579 CB SER A 37 8.000 9.742 13.161 1.00 4.75 C ATOM 580 OG SER A 37 8.428 10.728 12.238 1.00 5.63 O ATOM 581 OXT SER A 37 5.456 11.079 12.652 1.00 4.90 O ATOM 0 H SER A 37 7.341 9.510 10.734 1.00 3.21 H new ATOM 0 HA SER A 37 6.628 8.087 13.172 1.00 4.00 H new ATOM 0 HB2 SER A 37 7.829 10.201 14.135 1.00 4.75 H new ATOM 0 HB3 SER A 37 8.786 8.998 13.293 1.00 4.75 H new ATOM 0 HG SER A 37 7.656 11.253 11.939 1.00 5.63 H new TER 587 SER A 37