USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 281 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 TYR OH : rot -110:sc= 1.83 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -172:sc= 0.539 (180deg=-0.0178) USER MOD Set 2.1: A 31 THR OG1 : rot -110:sc= 0.293 USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0.299 USER MOD Set 3.1: A 26 ASN : amide:sc= 0.388 K(o=0.86,f=0.22) USER MOD Set 3.2: A 27 SER OG : rot 180:sc= 0.472 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0924 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0432 USER MOD Single : A 4 SER OG : rot 180:sc= 0.00893 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -11.5! C(o=-12!,f=-4.6!) USER MOD Single : A 20 SER OG : rot 5:sc= 0.605 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0.933 K(o=0.93,f=-6.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 154:sc= 0.558 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.553 -12.989 1.492 1.00 0.00 N ATOM 2 CA GLY A 1 4.629 -12.554 0.567 1.00 0.00 C ATOM 3 C GLY A 1 6.004 -12.835 1.131 1.00 0.00 C ATOM 4 O GLY A 1 6.124 -13.471 2.178 1.00 0.00 O ATOM 0 H1 GLY A 1 2.811 -13.481 0.954 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.948 -13.634 2.206 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.145 -12.158 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.516 -13.067 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.529 -11.487 0.369 1.00 0.00 H new ATOM 10 N SER A 2 7.037 -12.360 0.440 1.00 0.00 N ATOM 11 CA SER A 2 8.421 -12.603 0.845 1.00 0.00 C ATOM 12 C SER A 2 8.697 -12.079 2.259 1.00 0.00 C ATOM 13 O SER A 2 9.157 -12.819 3.130 1.00 0.00 O ATOM 14 CB SER A 2 9.368 -11.930 -0.149 1.00 0.00 C ATOM 15 OG SER A 2 9.045 -12.277 -1.486 1.00 0.00 O ATOM 0 H SER A 2 6.942 -11.801 -0.408 1.00 0.00 H new ATOM 0 HA SER A 2 8.588 -13.680 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.315 -10.848 -0.029 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.395 -12.225 0.067 1.00 0.00 H new ATOM 0 HG SER A 2 9.666 -11.831 -2.099 1.00 0.00 H new ATOM 21 N SER A 3 8.407 -10.805 2.479 1.00 0.00 N ATOM 22 CA SER A 3 8.700 -10.166 3.753 1.00 0.00 C ATOM 23 C SER A 3 7.508 -10.285 4.695 1.00 0.00 C ATOM 24 O SER A 3 6.376 -10.493 4.255 1.00 0.00 O ATOM 25 CB SER A 3 9.057 -8.690 3.539 1.00 0.00 C ATOM 26 OG SER A 3 9.494 -8.088 4.747 1.00 0.00 O ATOM 0 H SER A 3 7.969 -10.193 1.791 1.00 0.00 H new ATOM 0 HA SER A 3 9.553 -10.672 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.840 -8.608 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.188 -8.155 3.156 1.00 0.00 H new ATOM 0 HG SER A 3 9.717 -7.148 4.582 1.00 0.00 H new ATOM 32 N SER A 4 7.770 -10.161 5.987 1.00 0.00 N ATOM 33 CA SER A 4 6.720 -10.227 6.990 1.00 0.00 C ATOM 34 C SER A 4 6.325 -8.820 7.443 1.00 0.00 C ATOM 35 O SER A 4 5.501 -8.649 8.344 1.00 0.00 O ATOM 36 CB SER A 4 7.196 -11.065 8.175 1.00 0.00 C ATOM 37 OG SER A 4 8.517 -10.702 8.557 1.00 0.00 O ATOM 0 H SER A 4 8.705 -10.013 6.366 1.00 0.00 H new ATOM 0 HA SER A 4 5.839 -10.700 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.519 -10.927 9.018 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.167 -12.122 7.912 1.00 0.00 H new ATOM 0 HG SER A 4 8.800 -11.250 9.318 1.00 0.00 H new ATOM 43 N GLY A 5 6.933 -7.822 6.810 1.00 0.00 N ATOM 44 CA GLY A 5 6.605 -6.436 7.083 1.00 0.00 C ATOM 45 C GLY A 5 6.283 -5.703 5.797 1.00 0.00 C ATOM 46 O GLY A 5 6.501 -6.244 4.711 1.00 0.00 O ATOM 0 H GLY A 5 7.657 -7.953 6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.753 -6.385 7.761 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.442 -5.950 7.585 1.00 0.00 H new ATOM 50 N LEU A 6 5.767 -4.485 5.893 1.00 0.00 N ATOM 51 CA LEU A 6 5.370 -3.751 4.698 1.00 0.00 C ATOM 52 C LEU A 6 6.494 -2.817 4.205 1.00 0.00 C ATOM 53 O LEU A 6 7.188 -2.196 5.001 1.00 0.00 O ATOM 54 CB LEU A 6 4.047 -2.986 4.926 1.00 0.00 C ATOM 55 CG LEU A 6 2.772 -3.838 4.898 1.00 0.00 C ATOM 56 CD1 LEU A 6 2.777 -4.768 3.699 1.00 0.00 C ATOM 57 CD2 LEU A 6 2.611 -4.629 6.188 1.00 0.00 C ATOM 0 H LEU A 6 5.615 -3.990 6.772 1.00 0.00 H new ATOM 0 HA LEU A 6 5.193 -4.480 3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.103 -2.480 5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.961 -2.211 4.164 1.00 0.00 H new ATOM 0 HG LEU A 6 1.920 -3.164 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.864 -5.364 3.697 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.829 -4.180 2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.642 -5.429 3.755 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.699 -5.223 6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.468 -5.290 6.319 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.551 -3.941 7.031 1.00 0.00 H new ATOM 69 N PRO A 7 6.707 -2.794 2.873 1.00 0.00 N ATOM 70 CA PRO A 7 7.726 -1.947 2.156 1.00 0.00 C ATOM 71 C PRO A 7 7.339 -0.492 1.914 1.00 0.00 C ATOM 72 O PRO A 7 6.160 -0.175 1.869 1.00 0.00 O ATOM 73 CB PRO A 7 7.745 -2.593 0.797 1.00 0.00 C ATOM 74 CG PRO A 7 6.331 -3.002 0.642 1.00 0.00 C ATOM 75 CD PRO A 7 5.995 -3.659 1.923 1.00 0.00 C ATOM 0 HA PRO A 7 8.644 -1.910 2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.058 -1.899 0.018 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.425 -3.444 0.757 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.687 -2.143 0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.205 -3.684 -0.199 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.921 -3.679 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.344 -4.691 1.962 1.00 0.00 H new ATOM 83 N PRO A 8 8.352 0.385 1.676 1.00 0.00 N ATOM 84 CA PRO A 8 8.183 1.834 1.467 1.00 0.00 C ATOM 85 C PRO A 8 6.847 2.228 0.839 1.00 0.00 C ATOM 86 O PRO A 8 6.549 1.861 -0.291 1.00 0.00 O ATOM 87 CB PRO A 8 9.339 2.149 0.530 1.00 0.00 C ATOM 88 CG PRO A 8 10.437 1.242 0.980 1.00 0.00 C ATOM 89 CD PRO A 8 9.779 0.018 1.586 1.00 0.00 C ATOM 0 HA PRO A 8 8.183 2.385 2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.070 1.963 -0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.634 3.196 0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.074 0.962 0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.073 1.740 1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.925 -0.864 0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.194 -0.213 2.567 1.00 0.00 H new ATOM 97 N GLY A 9 6.063 2.990 1.594 1.00 0.00 N ATOM 98 CA GLY A 9 4.694 3.301 1.206 1.00 0.00 C ATOM 99 C GLY A 9 3.732 2.302 1.797 1.00 0.00 C ATOM 100 O GLY A 9 2.563 2.210 1.455 1.00 0.00 O ATOM 0 H GLY A 9 6.354 3.404 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.435 4.305 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.609 3.296 0.119 1.00 0.00 H new ATOM 104 N TRP A 10 4.292 1.576 2.710 1.00 0.00 N ATOM 105 CA TRP A 10 3.636 0.598 3.538 1.00 0.00 C ATOM 106 C TRP A 10 2.559 1.160 4.481 1.00 0.00 C ATOM 107 O TRP A 10 2.842 1.580 5.603 1.00 0.00 O ATOM 108 CB TRP A 10 4.745 0.008 4.430 1.00 0.00 C ATOM 109 CG TRP A 10 5.943 0.927 4.581 1.00 0.00 C ATOM 110 CD1 TRP A 10 7.255 0.589 4.579 1.00 0.00 C ATOM 111 CD2 TRP A 10 5.904 2.340 4.699 1.00 0.00 C ATOM 112 NE1 TRP A 10 8.033 1.717 4.584 1.00 0.00 N ATOM 113 CE2 TRP A 10 7.209 2.820 4.685 1.00 0.00 C ATOM 114 CE3 TRP A 10 4.854 3.216 4.778 1.00 0.00 C ATOM 115 CZ2 TRP A 10 7.475 4.192 4.741 1.00 0.00 C ATOM 116 CZ3 TRP A 10 5.087 4.543 4.835 1.00 0.00 C ATOM 117 CH2 TRP A 10 6.395 5.041 4.811 1.00 0.00 C ATOM 0 H TRP A 10 5.288 1.651 2.916 1.00 0.00 H new ATOM 0 HA TRP A 10 3.129 -0.108 2.880 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.333 -0.207 5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.075 -0.942 4.009 1.00 0.00 H new ATOM 0 HD1 TRP A 10 7.633 -0.423 4.574 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.051 1.738 4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.840 2.844 4.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 8.487 4.569 4.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.255 5.229 4.900 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.559 6.108 4.848 1.00 0.00 H new ATOM 128 N GLU A 11 1.325 1.125 4.051 1.00 0.00 N ATOM 129 CA GLU A 11 0.245 0.868 4.977 1.00 0.00 C ATOM 130 C GLU A 11 -0.800 0.071 4.240 1.00 0.00 C ATOM 131 O GLU A 11 -1.533 0.621 3.425 1.00 0.00 O ATOM 132 CB GLU A 11 -0.357 2.159 5.531 1.00 0.00 C ATOM 133 CG GLU A 11 -1.152 1.945 6.810 1.00 0.00 C ATOM 134 CD GLU A 11 -1.696 3.230 7.399 1.00 0.00 C ATOM 135 OE1 GLU A 11 -0.923 4.195 7.545 1.00 0.00 O ATOM 136 OE2 GLU A 11 -2.895 3.275 7.736 1.00 0.00 O ATOM 0 H GLU A 11 1.042 1.268 3.082 1.00 0.00 H new ATOM 0 HA GLU A 11 0.626 0.316 5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.444 2.873 5.723 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.006 2.603 4.777 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.981 1.268 6.605 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.516 1.456 7.548 1.00 0.00 H new ATOM 143 N GLU A 12 -0.885 -1.215 4.541 1.00 0.00 N ATOM 144 CA GLU A 12 -1.758 -2.093 3.779 1.00 0.00 C ATOM 145 C GLU A 12 -3.127 -2.136 4.412 1.00 0.00 C ATOM 146 O GLU A 12 -3.357 -2.827 5.403 1.00 0.00 O ATOM 147 CB GLU A 12 -1.155 -3.498 3.674 1.00 0.00 C ATOM 148 CG GLU A 12 -2.004 -4.487 2.878 1.00 0.00 C ATOM 149 CD GLU A 12 -1.334 -5.837 2.736 1.00 0.00 C ATOM 150 OE1 GLU A 12 -1.492 -6.685 3.638 1.00 0.00 O ATOM 151 OE2 GLU A 12 -0.637 -6.059 1.720 1.00 0.00 O ATOM 0 H GLU A 12 -0.369 -1.669 5.295 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.858 -1.699 2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.172 -3.425 3.210 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.005 -3.892 4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.968 -4.613 3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.203 -4.077 1.888 1.00 0.00 H new ATOM 158 N LYS A 13 -4.024 -1.386 3.811 1.00 0.00 N ATOM 159 CA LYS A 13 -5.387 -1.252 4.266 1.00 0.00 C ATOM 160 C LYS A 13 -6.259 -1.114 3.030 1.00 0.00 C ATOM 161 O LYS A 13 -5.779 -0.665 1.999 1.00 0.00 O ATOM 162 CB LYS A 13 -5.551 -0.004 5.159 1.00 0.00 C ATOM 163 CG LYS A 13 -4.402 0.234 6.138 1.00 0.00 C ATOM 164 CD LYS A 13 -4.356 -0.806 7.247 1.00 0.00 C ATOM 165 CE LYS A 13 -3.013 -0.800 7.964 1.00 0.00 C ATOM 166 NZ LYS A 13 -3.021 -1.692 9.153 1.00 0.00 N ATOM 0 H LYS A 13 -3.820 -0.841 2.974 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.672 -2.121 4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.654 0.873 4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.479 -0.097 5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.457 0.222 5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.504 1.226 6.579 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.153 -0.610 7.964 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.541 -1.795 6.827 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.231 -1.119 7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.770 0.217 8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.090 -1.662 9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.750 -1.372 9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.228 -2.666 8.855 1.00 0.00 H new ATOM 180 N GLN A 14 -7.493 -1.558 3.108 1.00 0.00 N ATOM 181 CA GLN A 14 -8.453 -1.385 2.032 1.00 0.00 C ATOM 182 C GLN A 14 -9.859 -1.626 2.584 1.00 0.00 C ATOM 183 O GLN A 14 -10.019 -2.010 3.740 1.00 0.00 O ATOM 184 CB GLN A 14 -8.109 -2.258 0.774 1.00 0.00 C ATOM 185 CG GLN A 14 -9.307 -2.675 -0.088 1.00 0.00 C ATOM 186 CD GLN A 14 -9.889 -1.550 -0.945 1.00 0.00 C ATOM 187 OE1 GLN A 14 -10.490 -1.797 -1.987 1.00 0.00 O ATOM 188 NE2 GLN A 14 -9.691 -0.309 -0.533 1.00 0.00 N ATOM 0 H GLN A 14 -7.864 -2.051 3.920 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.405 -0.361 1.663 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.409 -1.703 0.149 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -7.593 -3.158 1.108 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -9.002 -3.493 -0.741 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.091 -3.062 0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.188 -0.135 0.337 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.041 0.474 -1.085 1.00 0.00 H new ATOM 197 N ASP A 15 -10.848 -1.300 1.782 1.00 0.00 N ATOM 198 CA ASP A 15 -12.247 -1.548 2.059 1.00 0.00 C ATOM 199 C ASP A 15 -12.451 -3.000 2.514 1.00 0.00 C ATOM 200 O ASP A 15 -11.646 -3.876 2.192 1.00 0.00 O ATOM 201 CB ASP A 15 -13.013 -1.243 0.770 1.00 0.00 C ATOM 202 CG ASP A 15 -14.505 -1.464 0.880 1.00 0.00 C ATOM 203 OD1 ASP A 15 -14.937 -2.626 0.835 1.00 0.00 O ATOM 204 OD2 ASP A 15 -15.246 -0.465 0.997 1.00 0.00 O ATOM 0 H ASP A 15 -10.695 -0.838 0.886 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.613 -0.916 2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -12.829 -0.207 0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.621 -1.869 -0.032 1.00 0.00 H new ATOM 209 N ASP A 16 -13.527 -3.251 3.243 1.00 0.00 N ATOM 210 CA ASP A 16 -13.710 -4.524 3.952 1.00 0.00 C ATOM 211 C ASP A 16 -14.023 -5.685 2.997 1.00 0.00 C ATOM 212 O ASP A 16 -14.193 -6.825 3.424 1.00 0.00 O ATOM 213 CB ASP A 16 -14.825 -4.375 4.997 1.00 0.00 C ATOM 214 CG ASP A 16 -14.794 -5.457 6.060 1.00 0.00 C ATOM 215 OD1 ASP A 16 -13.928 -5.381 6.961 1.00 0.00 O ATOM 216 OD2 ASP A 16 -15.640 -6.367 6.017 1.00 0.00 O ATOM 0 H ASP A 16 -14.295 -2.591 3.364 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.770 -4.767 4.447 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.737 -3.400 5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -15.792 -4.396 4.494 1.00 0.00 H new ATOM 221 N ARG A 17 -14.070 -5.396 1.704 1.00 0.00 N ATOM 222 CA ARG A 17 -14.336 -6.413 0.689 1.00 0.00 C ATOM 223 C ARG A 17 -13.032 -7.054 0.191 1.00 0.00 C ATOM 224 O ARG A 17 -12.954 -7.527 -0.947 1.00 0.00 O ATOM 225 CB ARG A 17 -15.080 -5.772 -0.481 1.00 0.00 C ATOM 226 CG ARG A 17 -16.352 -5.047 -0.069 1.00 0.00 C ATOM 227 CD ARG A 17 -16.969 -4.281 -1.230 1.00 0.00 C ATOM 228 NE ARG A 17 -17.598 -5.170 -2.205 1.00 0.00 N ATOM 229 CZ ARG A 17 -18.297 -4.755 -3.260 1.00 0.00 C ATOM 230 NH1 ARG A 17 -18.428 -3.458 -3.514 1.00 0.00 N ATOM 231 NH2 ARG A 17 -18.859 -5.641 -4.071 1.00 0.00 N ATOM 0 H ARG A 17 -13.926 -4.459 1.328 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.948 -7.198 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -14.416 -5.067 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -15.331 -6.544 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -17.073 -5.769 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -16.129 -4.356 0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -17.711 -3.581 -0.847 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -16.198 -3.690 -1.724 1.00 0.00 H new ATOM 0 HE ARG A 17 -17.495 -6.175 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -17.992 -2.771 -2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -18.965 -3.149 -4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -18.756 -6.639 -3.886 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -19.395 -5.325 -4.879 1.00 0.00 H new ATOM 245 N GLY A 18 -12.016 -7.075 1.049 1.00 0.00 N ATOM 246 CA GLY A 18 -10.723 -7.634 0.678 1.00 0.00 C ATOM 247 C GLY A 18 -9.651 -6.562 0.641 1.00 0.00 C ATOM 248 O GLY A 18 -9.314 -6.044 -0.424 1.00 0.00 O ATOM 0 H GLY A 18 -12.064 -6.713 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.441 -8.409 1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.797 -8.111 -0.299 1.00 0.00 H new ATOM 252 N ARG A 19 -9.111 -6.231 1.806 1.00 0.00 N ATOM 253 CA ARG A 19 -8.257 -5.072 1.943 1.00 0.00 C ATOM 254 C ARG A 19 -6.818 -5.318 1.539 1.00 0.00 C ATOM 255 O ARG A 19 -6.057 -5.971 2.261 1.00 0.00 O ATOM 256 CB ARG A 19 -8.241 -4.593 3.379 1.00 0.00 C ATOM 257 CG ARG A 19 -9.520 -4.857 4.147 1.00 0.00 C ATOM 258 CD ARG A 19 -9.362 -4.432 5.595 1.00 0.00 C ATOM 259 NE ARG A 19 -10.596 -4.562 6.361 1.00 0.00 N ATOM 260 CZ ARG A 19 -10.737 -4.127 7.611 1.00 0.00 C ATOM 261 NH1 ARG A 19 -9.710 -3.578 8.252 1.00 0.00 N ATOM 262 NH2 ARG A 19 -11.898 -4.259 8.228 1.00 0.00 N ATOM 0 H ARG A 19 -9.253 -6.755 2.670 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.682 -4.328 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.414 -5.076 3.900 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.042 -3.521 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.346 -4.313 3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.770 -5.917 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.584 -5.035 6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.026 -3.396 5.630 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.395 -5.011 5.914 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.807 -3.488 7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.825 -3.247 9.210 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.685 -4.694 7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.007 -3.926 9.186 1.00 0.00 H new ATOM 276 N SER A 20 -6.442 -4.815 0.380 1.00 0.00 N ATOM 277 CA SER A 20 -5.045 -4.603 0.079 1.00 0.00 C ATOM 278 C SER A 20 -4.807 -3.318 -0.719 1.00 0.00 C ATOM 279 O SER A 20 -5.008 -3.306 -1.927 1.00 0.00 O ATOM 280 CB SER A 20 -4.537 -5.782 -0.704 1.00 0.00 C ATOM 281 OG SER A 20 -4.513 -6.956 0.087 1.00 0.00 O ATOM 0 H SER A 20 -7.084 -4.547 -0.366 1.00 0.00 H new ATOM 0 HA SER A 20 -4.509 -4.499 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.171 -5.942 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.534 -5.570 -1.074 1.00 0.00 H new ATOM 0 HG SER A 20 -4.902 -6.766 0.966 1.00 0.00 H new ATOM 287 N TYR A 21 -4.335 -2.270 -0.076 1.00 0.00 N ATOM 288 CA TYR A 21 -3.807 -1.108 -0.783 1.00 0.00 C ATOM 289 C TYR A 21 -2.965 -0.330 0.198 1.00 0.00 C ATOM 290 O TYR A 21 -3.051 -0.581 1.391 1.00 0.00 O ATOM 291 CB TYR A 21 -4.922 -0.263 -1.454 1.00 0.00 C ATOM 292 CG TYR A 21 -5.599 0.816 -0.608 1.00 0.00 C ATOM 293 CD1 TYR A 21 -4.904 1.937 -0.162 1.00 0.00 C ATOM 294 CD2 TYR A 21 -6.945 0.718 -0.270 1.00 0.00 C ATOM 295 CE1 TYR A 21 -5.521 2.910 0.600 1.00 0.00 C ATOM 296 CE2 TYR A 21 -7.568 1.693 0.492 1.00 0.00 C ATOM 297 CZ TYR A 21 -6.851 2.783 0.924 1.00 0.00 C ATOM 298 OH TYR A 21 -7.466 3.754 1.680 1.00 0.00 O ATOM 0 H TYR A 21 -4.304 -2.193 0.941 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.184 -1.423 -1.620 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.495 0.219 -2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.694 -0.946 -1.808 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.860 2.048 -0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.515 -0.135 -0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.960 3.768 0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.613 1.597 0.746 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.406 3.514 1.819 1.00 0.00 H new ATOM 308 N TYR A 22 -2.133 0.577 -0.267 1.00 0.00 N ATOM 309 CA TYR A 22 -1.191 1.201 0.637 1.00 0.00 C ATOM 310 C TYR A 22 -1.345 2.697 0.683 1.00 0.00 C ATOM 311 O TYR A 22 -1.680 3.362 -0.308 1.00 0.00 O ATOM 312 CB TYR A 22 0.255 0.830 0.293 1.00 0.00 C ATOM 313 CG TYR A 22 0.460 -0.668 0.199 1.00 0.00 C ATOM 314 CD1 TYR A 22 -0.012 -1.374 -0.903 1.00 0.00 C ATOM 315 CD2 TYR A 22 1.106 -1.379 1.200 1.00 0.00 C ATOM 316 CE1 TYR A 22 0.148 -2.739 -1.005 1.00 0.00 C ATOM 317 CE2 TYR A 22 1.273 -2.750 1.104 1.00 0.00 C ATOM 318 CZ TYR A 22 0.794 -3.423 -0.003 1.00 0.00 C ATOM 319 OH TYR A 22 0.954 -4.785 -0.109 1.00 0.00 O ATOM 0 H TYR A 22 -2.088 0.892 -1.236 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.422 0.812 1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.530 1.292 -0.655 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.922 1.238 1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.515 -0.841 -1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.484 -0.856 2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.232 -3.268 -1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.776 -3.291 1.892 1.00 0.00 H new ATOM 0 HH TYR A 22 0.382 -5.234 0.549 1.00 0.00 H new ATOM 329 N VAL A 23 -1.167 3.192 1.878 1.00 0.00 N ATOM 330 CA VAL A 23 -0.892 4.579 2.094 1.00 0.00 C ATOM 331 C VAL A 23 0.611 4.704 2.238 1.00 0.00 C ATOM 332 O VAL A 23 1.201 4.102 3.157 1.00 0.00 O ATOM 333 CB VAL A 23 -1.588 5.117 3.364 1.00 0.00 C ATOM 334 CG1 VAL A 23 -1.311 6.601 3.547 1.00 0.00 C ATOM 335 CG2 VAL A 23 -3.085 4.851 3.312 1.00 0.00 C ATOM 0 H VAL A 23 -1.210 2.637 2.733 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.273 5.167 1.259 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.177 4.588 4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.812 6.956 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.237 6.762 3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.685 7.150 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.555 5.238 4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.512 5.346 2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.262 3.778 3.242 1.00 0.00 H new ATOM 345 N ASP A 24 1.236 5.389 1.287 1.00 0.00 N ATOM 346 CA ASP A 24 2.634 5.676 1.368 1.00 0.00 C ATOM 347 C ASP A 24 2.839 6.917 2.192 1.00 0.00 C ATOM 348 O ASP A 24 2.609 8.026 1.724 1.00 0.00 O ATOM 349 CB ASP A 24 3.263 5.917 -0.001 1.00 0.00 C ATOM 350 CG ASP A 24 3.071 4.787 -1.001 1.00 0.00 C ATOM 351 OD1 ASP A 24 1.910 4.444 -1.298 1.00 0.00 O ATOM 352 OD2 ASP A 24 4.092 4.265 -1.502 1.00 0.00 O ATOM 0 H ASP A 24 0.778 5.752 0.451 1.00 0.00 H new ATOM 0 HA ASP A 24 3.111 4.806 1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.843 6.831 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.331 6.088 0.131 1.00 0.00 H new ATOM 357 N HIS A 25 3.259 6.728 3.419 1.00 0.00 N ATOM 358 CA HIS A 25 3.672 7.837 4.264 1.00 0.00 C ATOM 359 C HIS A 25 4.900 8.498 3.649 1.00 0.00 C ATOM 360 O HIS A 25 5.214 9.651 3.924 1.00 0.00 O ATOM 361 CB HIS A 25 3.986 7.318 5.664 1.00 0.00 C ATOM 362 CG HIS A 25 2.780 6.836 6.413 1.00 0.00 C ATOM 363 ND1 HIS A 25 2.358 7.390 7.600 1.00 0.00 N ATOM 364 CD2 HIS A 25 1.910 5.838 6.136 1.00 0.00 C ATOM 365 CE1 HIS A 25 1.279 6.757 8.020 1.00 0.00 C ATOM 366 NE2 HIS A 25 0.990 5.814 7.150 1.00 0.00 N ATOM 0 H HIS A 25 3.326 5.812 3.863 1.00 0.00 H new ATOM 0 HA HIS A 25 2.872 8.573 4.338 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.705 6.502 5.587 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.465 8.112 6.237 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.936 5.184 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 25 0.728 6.976 8.923 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.205 5.167 7.220 1.00 0.00 H new ATOM 375 N ASN A 26 5.568 7.736 2.787 1.00 0.00 N ATOM 376 CA ASN A 26 6.717 8.213 2.039 1.00 0.00 C ATOM 377 C ASN A 26 6.317 9.355 1.111 1.00 0.00 C ATOM 378 O ASN A 26 6.919 10.428 1.121 1.00 0.00 O ATOM 379 CB ASN A 26 7.292 7.064 1.204 1.00 0.00 C ATOM 380 CG ASN A 26 8.531 7.466 0.432 1.00 0.00 C ATOM 381 OD1 ASN A 26 9.649 7.344 0.929 1.00 0.00 O ATOM 382 ND2 ASN A 26 8.344 7.940 -0.793 1.00 0.00 N ATOM 0 H ASN A 26 5.322 6.766 2.590 1.00 0.00 H new ATOM 0 HA ASN A 26 7.466 8.577 2.743 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.533 6.228 1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.532 6.712 0.506 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.145 8.219 -1.360 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.399 8.025 -1.168 1.00 0.00 H new ATOM 389 N SER A 27 5.282 9.114 0.317 1.00 0.00 N ATOM 390 CA SER A 27 4.877 10.054 -0.717 1.00 0.00 C ATOM 391 C SER A 27 3.596 10.789 -0.329 1.00 0.00 C ATOM 392 O SER A 27 3.021 11.521 -1.133 1.00 0.00 O ATOM 393 CB SER A 27 4.688 9.298 -2.035 1.00 0.00 C ATOM 394 OG SER A 27 5.816 8.479 -2.316 1.00 0.00 O ATOM 0 H SER A 27 4.707 8.273 0.370 1.00 0.00 H new ATOM 0 HA SER A 27 5.658 10.805 -0.836 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.791 8.682 -1.980 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.538 10.008 -2.848 1.00 0.00 H new ATOM 0 HG SER A 27 5.673 8.004 -3.161 1.00 0.00 H new ATOM 400 N LYS A 28 3.177 10.605 0.923 1.00 0.00 N ATOM 401 CA LYS A 28 1.948 11.207 1.455 1.00 0.00 C ATOM 402 C LYS A 28 0.746 10.824 0.597 1.00 0.00 C ATOM 403 O LYS A 28 -0.226 11.571 0.508 1.00 0.00 O ATOM 404 CB LYS A 28 2.045 12.740 1.524 1.00 0.00 C ATOM 405 CG LYS A 28 3.252 13.274 2.290 1.00 0.00 C ATOM 406 CD LYS A 28 4.455 13.492 1.382 1.00 0.00 C ATOM 407 CE LYS A 28 4.105 14.405 0.222 1.00 0.00 C ATOM 408 NZ LYS A 28 5.254 14.629 -0.689 1.00 0.00 N ATOM 0 H LYS A 28 3.680 10.033 1.601 1.00 0.00 H new ATOM 0 HA LYS A 28 1.819 10.821 2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.075 13.134 0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.138 13.126 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.987 14.215 2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.518 12.573 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.274 13.926 1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.806 12.533 1.001 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.278 13.972 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.760 15.364 0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.965 15.259 -1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.036 15.067 -0.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.569 13.719 -1.081 1.00 0.00 H new ATOM 422 N THR A 29 0.805 9.649 -0.008 1.00 0.00 N ATOM 423 CA THR A 29 -0.207 9.244 -0.967 1.00 0.00 C ATOM 424 C THR A 29 -1.073 8.112 -0.417 1.00 0.00 C ATOM 425 O THR A 29 -0.613 7.287 0.371 1.00 0.00 O ATOM 426 CB THR A 29 0.448 8.823 -2.308 1.00 0.00 C ATOM 427 OG1 THR A 29 -0.547 8.576 -3.310 1.00 0.00 O ATOM 428 CG2 THR A 29 1.309 7.584 -2.137 1.00 0.00 C ATOM 0 H THR A 29 1.542 8.961 0.148 1.00 0.00 H new ATOM 0 HA THR A 29 -0.854 10.102 -1.149 1.00 0.00 H new ATOM 0 HB THR A 29 1.082 9.650 -2.629 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.158 8.716 -4.199 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.754 7.315 -3.095 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.099 7.787 -1.414 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.693 6.759 -1.779 1.00 0.00 H new ATOM 436 N THR A 30 -2.342 8.120 -0.793 1.00 0.00 N ATOM 437 CA THR A 30 -3.263 7.051 -0.449 1.00 0.00 C ATOM 438 C THR A 30 -3.842 6.465 -1.732 1.00 0.00 C ATOM 439 O THR A 30 -4.748 7.047 -2.331 1.00 0.00 O ATOM 440 CB THR A 30 -4.413 7.575 0.441 1.00 0.00 C ATOM 441 OG1 THR A 30 -3.872 8.258 1.575 1.00 0.00 O ATOM 442 CG2 THR A 30 -5.308 6.439 0.909 1.00 0.00 C ATOM 0 H THR A 30 -2.761 8.868 -1.345 1.00 0.00 H new ATOM 0 HA THR A 30 -2.721 6.286 0.107 1.00 0.00 H new ATOM 0 HB THR A 30 -5.016 8.263 -0.152 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.603 8.590 2.136 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.107 6.839 1.533 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.740 5.936 0.044 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.719 5.726 1.486 1.00 0.00 H new ATOM 450 N THR A 31 -3.318 5.328 -2.173 1.00 0.00 N ATOM 451 CA THR A 31 -3.679 4.811 -3.485 1.00 0.00 C ATOM 452 C THR A 31 -3.629 3.291 -3.526 1.00 0.00 C ATOM 453 O THR A 31 -2.933 2.658 -2.732 1.00 0.00 O ATOM 454 CB THR A 31 -2.732 5.391 -4.570 1.00 0.00 C ATOM 455 OG1 THR A 31 -3.001 4.802 -5.851 1.00 0.00 O ATOM 456 CG2 THR A 31 -1.270 5.168 -4.201 1.00 0.00 C ATOM 0 H THR A 31 -2.654 4.756 -1.652 1.00 0.00 H new ATOM 0 HA THR A 31 -4.704 5.122 -3.687 1.00 0.00 H new ATOM 0 HB THR A 31 -2.919 6.463 -4.626 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.256 4.219 -6.106 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.631 5.585 -4.979 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.055 5.660 -3.253 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.077 4.099 -4.107 1.00 0.00 H new ATOM 464 N TRP A 32 -4.384 2.698 -4.443 1.00 0.00 N ATOM 465 CA TRP A 32 -4.263 1.277 -4.673 1.00 0.00 C ATOM 466 C TRP A 32 -3.122 1.069 -5.660 1.00 0.00 C ATOM 467 O TRP A 32 -3.307 1.063 -6.878 1.00 0.00 O ATOM 468 CB TRP A 32 -5.593 0.743 -5.229 1.00 0.00 C ATOM 469 CG TRP A 32 -5.673 -0.748 -5.372 1.00 0.00 C ATOM 470 CD1 TRP A 32 -5.110 -1.511 -6.354 1.00 0.00 C ATOM 471 CD2 TRP A 32 -6.385 -1.653 -4.519 1.00 0.00 C ATOM 472 NE1 TRP A 32 -5.418 -2.832 -6.158 1.00 0.00 N ATOM 473 CE2 TRP A 32 -6.197 -2.945 -5.036 1.00 0.00 C ATOM 474 CE3 TRP A 32 -7.156 -1.497 -3.360 1.00 0.00 C ATOM 475 CZ2 TRP A 32 -6.754 -4.072 -4.437 1.00 0.00 C ATOM 476 CZ3 TRP A 32 -7.705 -2.622 -2.766 1.00 0.00 C ATOM 477 CH2 TRP A 32 -7.501 -3.892 -3.303 1.00 0.00 C ATOM 0 H TRP A 32 -5.072 3.174 -5.026 1.00 0.00 H new ATOM 0 HA TRP A 32 -4.047 0.736 -3.752 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -6.400 1.073 -4.575 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -5.768 1.195 -6.205 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.510 -1.129 -7.167 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.116 -3.605 -6.751 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -7.320 -0.517 -2.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -6.602 -5.057 -4.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -8.301 -2.513 -1.872 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -7.940 -4.750 -2.816 1.00 0.00 H new ATOM 488 N SER A 33 -1.934 0.974 -5.107 1.00 0.00 N ATOM 489 CA SER A 33 -0.726 0.716 -5.857 1.00 0.00 C ATOM 490 C SER A 33 0.175 -0.196 -5.048 1.00 0.00 C ATOM 491 O SER A 33 0.054 -0.248 -3.823 1.00 0.00 O ATOM 492 CB SER A 33 -0.031 2.035 -6.208 1.00 0.00 C ATOM 493 OG SER A 33 -0.907 2.866 -6.960 1.00 0.00 O ATOM 0 H SER A 33 -1.778 1.076 -4.104 1.00 0.00 H new ATOM 0 HA SER A 33 -0.968 0.217 -6.795 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.275 2.548 -5.296 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.875 1.836 -6.781 1.00 0.00 H new ATOM 0 HG SER A 33 -0.453 3.707 -7.178 1.00 0.00 H new ATOM 499 N LYS A 34 1.043 -0.944 -5.701 1.00 0.00 N ATOM 500 CA LYS A 34 2.064 -1.659 -4.961 1.00 0.00 C ATOM 501 C LYS A 34 3.145 -0.676 -4.523 1.00 0.00 C ATOM 502 O LYS A 34 3.659 0.096 -5.331 1.00 0.00 O ATOM 503 CB LYS A 34 2.657 -2.806 -5.778 1.00 0.00 C ATOM 504 CG LYS A 34 2.615 -4.137 -5.038 1.00 0.00 C ATOM 505 CD LYS A 34 1.184 -4.497 -4.635 1.00 0.00 C ATOM 506 CE LYS A 34 1.091 -5.851 -3.947 1.00 0.00 C ATOM 507 NZ LYS A 34 1.816 -5.882 -2.648 1.00 0.00 N ATOM 0 H LYS A 34 1.064 -1.071 -6.713 1.00 0.00 H new ATOM 0 HA LYS A 34 1.608 -2.109 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.110 -2.899 -6.716 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.690 -2.569 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.026 -4.922 -5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.244 -4.083 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.794 -3.728 -3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.551 -4.501 -5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.043 -6.099 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.499 -6.618 -4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.838 -6.857 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.789 -5.542 -2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.328 -5.269 -1.964 1.00 0.00 H new ATOM 521 N PRO A 35 3.481 -0.699 -3.227 1.00 0.00 N ATOM 522 CA PRO A 35 4.370 0.290 -2.592 1.00 0.00 C ATOM 523 C PRO A 35 5.767 0.315 -3.199 1.00 0.00 C ATOM 524 O PRO A 35 6.171 -0.634 -3.874 1.00 0.00 O ATOM 525 CB PRO A 35 4.446 -0.186 -1.138 1.00 0.00 C ATOM 526 CG PRO A 35 4.046 -1.614 -1.179 1.00 0.00 C ATOM 527 CD PRO A 35 3.034 -1.716 -2.273 1.00 0.00 C ATOM 0 HA PRO A 35 3.989 1.303 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.453 -0.070 -0.737 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.779 0.392 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.904 -2.256 -1.378 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.625 -1.931 -0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.020 -2.710 -2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.026 -1.515 -1.911 1.00 0.00 H new ATOM 535 N THR A 36 6.496 1.414 -2.956 1.00 0.00 N ATOM 536 CA THR A 36 7.866 1.598 -3.443 1.00 0.00 C ATOM 537 C THR A 36 7.895 1.883 -4.956 1.00 0.00 C ATOM 538 O THR A 36 8.837 2.508 -5.460 1.00 0.00 O ATOM 539 CB THR A 36 8.770 0.374 -3.091 1.00 0.00 C ATOM 540 OG1 THR A 36 9.953 0.811 -2.403 1.00 0.00 O ATOM 541 CG2 THR A 36 9.183 -0.410 -4.330 1.00 0.00 C ATOM 0 H THR A 36 6.147 2.203 -2.412 1.00 0.00 H new ATOM 0 HA THR A 36 8.272 2.470 -2.931 1.00 0.00 H new ATOM 0 HB THR A 36 8.180 -0.282 -2.451 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.511 0.035 -2.186 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.810 -1.251 -4.036 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.293 -0.781 -4.839 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.741 0.241 -5.003 1.00 0.00 H new ATOM 549 N MET A 37 6.860 1.435 -5.660 1.00 0.00 N ATOM 550 CA MET A 37 6.808 1.542 -7.119 1.00 0.00 C ATOM 551 C MET A 37 6.696 2.988 -7.616 1.00 0.00 C ATOM 552 O MET A 37 7.688 3.562 -8.066 1.00 0.00 O ATOM 553 CB MET A 37 5.659 0.706 -7.693 1.00 0.00 C ATOM 554 CG MET A 37 5.606 0.728 -9.217 1.00 0.00 C ATOM 555 SD MET A 37 7.117 0.096 -9.970 1.00 0.00 S ATOM 556 CE MET A 37 6.839 0.521 -11.687 1.00 0.00 C ATOM 0 H MET A 37 6.041 0.992 -5.244 1.00 0.00 H new ATOM 0 HA MET A 37 7.759 1.150 -7.479 1.00 0.00 H new ATOM 0 HB2 MET A 37 5.763 -0.325 -7.354 1.00 0.00 H new ATOM 0 HB3 MET A 37 4.714 1.078 -7.297 1.00 0.00 H new ATOM 0 HG2 MET A 37 4.758 0.133 -9.556 1.00 0.00 H new ATOM 0 HG3 MET A 37 5.434 1.749 -9.557 1.00 0.00 H new ATOM 0 HE1 MET A 37 7.690 0.194 -12.285 1.00 0.00 H new ATOM 0 HE2 MET A 37 5.935 0.027 -12.042 1.00 0.00 H new ATOM 0 HE3 MET A 37 6.723 1.601 -11.780 1.00 0.00 H new ATOM 566 N GLN A 38 5.509 3.584 -7.535 1.00 0.00 N ATOM 567 CA GLN A 38 5.265 4.838 -8.241 1.00 0.00 C ATOM 568 C GLN A 38 4.293 5.755 -7.502 1.00 0.00 C ATOM 569 O GLN A 38 3.429 5.290 -6.761 1.00 0.00 O ATOM 570 CB GLN A 38 4.712 4.526 -9.634 1.00 0.00 C ATOM 571 CG GLN A 38 3.393 3.762 -9.604 1.00 0.00 C ATOM 572 CD GLN A 38 2.987 3.226 -10.960 1.00 0.00 C ATOM 573 OE1 GLN A 38 2.846 1.993 -11.093 1.00 0.00 O ATOM 574 NE2 GLN A 38 2.814 4.029 -11.901 1.00 0.00 N ATOM 0 H GLN A 38 4.717 3.228 -7.000 1.00 0.00 H new ATOM 0 HA GLN A 38 6.216 5.367 -8.307 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.570 5.460 -10.178 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.449 3.943 -10.187 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.476 2.932 -8.902 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.608 4.419 -9.229 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.940 5.029 -11.747 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.547 3.684 -12.823 1.00 0.00 H new ATOM 581 N ASP A 39 4.459 7.058 -7.729 1.00 0.00 N ATOM 582 CA ASP A 39 3.556 8.087 -7.220 1.00 0.00 C ATOM 583 C ASP A 39 3.987 9.444 -7.756 1.00 0.00 C ATOM 584 O ASP A 39 3.332 9.959 -8.684 1.00 0.00 O ATOM 585 CB ASP A 39 3.521 8.130 -5.689 1.00 0.00 C ATOM 586 CG ASP A 39 2.651 9.265 -5.176 1.00 0.00 C ATOM 587 OD1 ASP A 39 1.410 9.191 -5.324 1.00 0.00 O ATOM 588 OD2 ASP A 39 3.203 10.243 -4.628 1.00 0.00 O ATOM 589 OXT ASP A 39 5.001 9.978 -7.264 1.00 0.00 O ATOM 0 H ASP A 39 5.233 7.432 -8.278 1.00 0.00 H new ATOM 0 HA ASP A 39 2.551 7.840 -7.562 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.143 7.181 -5.307 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.535 8.247 -5.305 1.00 0.00 H new TER 594 ASP A 39