USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 297 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 12 ASN : amide:sc= -1.93! C(o=-0.33!,f=-0.99!) USER MOD Set 1.2: A 13 HIS : no HE2:sc= 1.6 K(o=-0.33,f=-13!) USER MOD Single : A 1 ALA N :NH3+ -114:sc= -0.119 (180deg=-2.45!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -1.7! (180deg=-2.65!) USER MOD Single : A 10 ASN : amide:sc= -2.4 K(o=-2.4,f=-1) USER MOD Single : A 14 THR OG1 : rot 65:sc= -1.43 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0118 USER MOD Single : A 31 ASN : amide:sc= -7.96! K(o=-8!,f=-2.5) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 148:sc= -2.06! (180deg=-4.27!) USER MOD Single : A 40 ASN : amide:sc= -0.47 K(o=-0.47,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.259 8.572 -13.158 1.00 0.00 N ATOM 2 CA ALA A 1 2.917 8.891 -11.754 1.00 0.00 C ATOM 3 C ALA A 1 2.184 10.223 -11.668 1.00 0.00 C ATOM 4 O ALA A 1 2.704 11.258 -12.082 1.00 0.00 O ATOM 5 CB ALA A 1 4.168 8.926 -10.898 1.00 0.00 C ATOM 0 H1 ALA A 1 2.727 7.732 -13.463 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.012 9.378 -13.767 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.279 8.381 -13.232 1.00 0.00 H new ATOM 0 HA ALA A 1 2.258 8.109 -11.378 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.898 9.162 -9.869 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.658 7.953 -10.931 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.848 9.688 -11.279 1.00 0.00 H new ATOM 13 N THR A 2 0.972 10.185 -11.135 1.00 0.00 N ATOM 14 CA THR A 2 0.143 11.376 -10.997 1.00 0.00 C ATOM 15 C THR A 2 0.742 12.374 -9.998 1.00 0.00 C ATOM 16 O THR A 2 0.452 13.568 -10.053 1.00 0.00 O ATOM 17 CB THR A 2 -1.281 10.985 -10.557 1.00 0.00 C ATOM 18 OG1 THR A 2 -1.722 9.854 -11.320 1.00 0.00 O ATOM 19 CG2 THR A 2 -2.253 12.137 -10.758 1.00 0.00 C ATOM 0 H THR A 2 0.535 9.332 -10.787 1.00 0.00 H new ATOM 0 HA THR A 2 0.102 11.862 -11.972 1.00 0.00 H new ATOM 0 HB THR A 2 -1.256 10.736 -9.496 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.627 9.603 -11.040 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.250 11.832 -10.439 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.929 12.994 -10.167 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.278 12.412 -11.812 1.00 0.00 H new ATOM 27 N CYS A 3 1.571 11.876 -9.088 1.00 0.00 N ATOM 28 CA CYS A 3 2.211 12.708 -8.070 1.00 0.00 C ATOM 29 C CYS A 3 3.303 13.615 -8.648 1.00 0.00 C ATOM 30 O CYS A 3 4.472 13.499 -8.272 1.00 0.00 O ATOM 31 CB CYS A 3 2.799 11.818 -6.973 1.00 0.00 C ATOM 32 SG CYS A 3 3.525 10.269 -7.600 1.00 0.00 S ATOM 0 H CYS A 3 1.819 10.888 -9.033 1.00 0.00 H new ATOM 0 HA CYS A 3 1.442 13.360 -7.654 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.565 12.377 -6.435 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.016 11.577 -6.254 1.00 0.00 H new ATOM 37 N ASP A 4 2.912 14.518 -9.555 1.00 0.00 N ATOM 38 CA ASP A 4 3.832 15.479 -10.192 1.00 0.00 C ATOM 39 C ASP A 4 4.825 14.808 -11.151 1.00 0.00 C ATOM 40 O ASP A 4 5.337 15.455 -12.070 1.00 0.00 O ATOM 41 CB ASP A 4 4.570 16.302 -9.124 1.00 0.00 C ATOM 42 CG ASP A 4 5.552 17.300 -9.707 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.143 18.444 -9.999 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.737 16.950 -9.880 1.00 0.00 O ATOM 0 H ASP A 4 1.946 14.606 -9.872 1.00 0.00 H new ATOM 0 HA ASP A 4 3.223 16.148 -10.799 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.839 16.835 -8.517 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.104 15.624 -8.458 1.00 0.00 H new ATOM 49 N LEU A 5 5.090 13.524 -10.925 1.00 0.00 N ATOM 50 CA LEU A 5 6.020 12.742 -11.740 1.00 0.00 C ATOM 51 C LEU A 5 7.451 13.217 -11.499 1.00 0.00 C ATOM 52 O LEU A 5 8.302 13.176 -12.389 1.00 0.00 O ATOM 53 CB LEU A 5 5.657 12.824 -13.235 1.00 0.00 C ATOM 54 CG LEU A 5 6.447 11.893 -14.164 1.00 0.00 C ATOM 55 CD1 LEU A 5 6.152 10.436 -13.844 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.125 12.194 -15.619 1.00 0.00 C ATOM 0 H LEU A 5 4.663 12.992 -10.167 1.00 0.00 H new ATOM 0 HA LEU A 5 5.943 11.696 -11.443 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.596 12.601 -13.345 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.804 13.851 -13.570 1.00 0.00 H new ATOM 0 HG LEU A 5 7.510 12.070 -14.001 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.723 9.793 -14.515 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.434 10.226 -12.812 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.087 10.243 -13.975 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.694 11.524 -16.264 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.059 12.047 -15.794 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.390 13.227 -15.844 1.00 0.00 H new ATOM 68 N ALA A 6 7.716 13.654 -10.275 1.00 0.00 N ATOM 69 CA ALA A 6 9.045 14.113 -9.912 1.00 0.00 C ATOM 70 C ALA A 6 10.001 12.931 -9.930 1.00 0.00 C ATOM 71 O ALA A 6 9.852 11.999 -9.138 1.00 0.00 O ATOM 72 CB ALA A 6 9.028 14.781 -8.546 1.00 0.00 C ATOM 0 H ALA A 6 7.030 13.699 -9.522 1.00 0.00 H new ATOM 0 HA ALA A 6 9.383 14.856 -10.635 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.033 15.118 -8.293 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.354 15.637 -8.568 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.685 14.068 -7.796 1.00 0.00 H new ATOM 78 N SER A 7 10.950 12.970 -10.865 1.00 0.00 N ATOM 79 CA SER A 7 11.934 11.902 -11.058 1.00 0.00 C ATOM 80 C SER A 7 11.258 10.634 -11.589 1.00 0.00 C ATOM 81 O SER A 7 11.468 10.239 -12.738 1.00 0.00 O ATOM 82 CB SER A 7 12.685 11.608 -9.754 1.00 0.00 C ATOM 83 OG SER A 7 13.214 12.800 -9.194 1.00 0.00 O ATOM 0 H SER A 7 11.059 13.748 -11.515 1.00 0.00 H new ATOM 0 HA SER A 7 12.659 12.240 -11.798 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.011 11.134 -9.040 1.00 0.00 H new ATOM 0 HB3 SER A 7 13.493 10.902 -9.946 1.00 0.00 H new ATOM 0 HG SER A 7 13.687 12.589 -8.362 1.00 0.00 H new ATOM 89 N LYS A 8 10.418 10.026 -10.764 1.00 0.00 N ATOM 90 CA LYS A 8 9.676 8.834 -11.142 1.00 0.00 C ATOM 91 C LYS A 8 8.269 8.924 -10.570 1.00 0.00 C ATOM 92 O LYS A 8 7.287 8.858 -11.303 1.00 0.00 O ATOM 93 CB LYS A 8 10.371 7.564 -10.636 1.00 0.00 C ATOM 94 CG LYS A 8 11.786 7.379 -11.162 1.00 0.00 C ATOM 95 CD LYS A 8 12.321 5.984 -10.875 1.00 0.00 C ATOM 96 CE LYS A 8 11.875 4.974 -11.927 1.00 0.00 C ATOM 97 NZ LYS A 8 10.405 4.728 -11.907 1.00 0.00 N ATOM 0 H LYS A 8 10.232 10.346 -9.813 1.00 0.00 H new ATOM 0 HA LYS A 8 9.632 8.777 -12.230 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.400 7.588 -9.547 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.773 6.698 -10.920 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.800 7.559 -12.237 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.442 8.120 -10.706 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.410 6.014 -10.839 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.979 5.659 -9.892 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.165 5.333 -12.914 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.398 4.032 -11.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.204 3.793 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.061 4.758 -10.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.923 5.461 -12.465 1.00 0.00 H new ATOM 111 N TRP A 9 8.183 9.108 -9.257 1.00 0.00 N ATOM 112 CA TRP A 9 6.899 9.244 -8.580 1.00 0.00 C ATOM 113 C TRP A 9 7.048 10.072 -7.309 1.00 0.00 C ATOM 114 O TRP A 9 6.537 9.705 -6.249 1.00 0.00 O ATOM 115 CB TRP A 9 6.233 7.893 -8.247 1.00 0.00 C ATOM 116 CG TRP A 9 7.054 6.657 -8.490 1.00 0.00 C ATOM 117 CD1 TRP A 9 8.338 6.408 -8.093 1.00 0.00 C ATOM 118 CD2 TRP A 9 6.610 5.474 -9.162 1.00 0.00 C ATOM 119 NE1 TRP A 9 8.717 5.149 -8.491 1.00 0.00 N ATOM 120 CE2 TRP A 9 7.674 4.558 -9.149 1.00 0.00 C ATOM 121 CE3 TRP A 9 5.413 5.105 -9.780 1.00 0.00 C ATOM 122 CZ2 TRP A 9 7.579 3.295 -9.727 1.00 0.00 C ATOM 123 CZ3 TRP A 9 5.318 3.852 -10.352 1.00 0.00 C ATOM 124 CH2 TRP A 9 6.395 2.960 -10.322 1.00 0.00 C ATOM 0 H TRP A 9 8.992 9.167 -8.638 1.00 0.00 H new ATOM 0 HA TRP A 9 6.242 9.756 -9.283 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.942 7.907 -7.197 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.316 7.813 -8.831 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.963 7.099 -7.547 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.629 4.724 -8.323 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.577 5.788 -9.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 8.410 2.606 -9.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.396 3.556 -10.831 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.289 1.987 -10.778 1.00 0.00 H new ATOM 135 N ASN A 10 7.751 11.193 -7.437 1.00 0.00 N ATOM 136 CA ASN A 10 7.984 12.112 -6.325 1.00 0.00 C ATOM 137 C ASN A 10 8.743 11.406 -5.195 1.00 0.00 C ATOM 138 O ASN A 10 9.704 10.677 -5.459 1.00 0.00 O ATOM 139 CB ASN A 10 6.646 12.691 -5.834 1.00 0.00 C ATOM 140 CG ASN A 10 6.767 13.994 -5.049 1.00 0.00 C ATOM 141 OD1 ASN A 10 5.763 14.518 -4.564 1.00 0.00 O ATOM 142 ND2 ASN A 10 7.972 14.532 -4.914 1.00 0.00 N ATOM 0 H ASN A 10 8.176 11.491 -8.315 1.00 0.00 H new ATOM 0 HA ASN A 10 8.604 12.940 -6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.000 12.860 -6.696 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.152 11.949 -5.207 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.086 15.404 -4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.784 14.074 -5.327 1.00 0.00 H new ATOM 149 N TRP A 11 8.323 11.617 -3.947 1.00 0.00 N ATOM 150 CA TRP A 11 8.984 10.995 -2.809 1.00 0.00 C ATOM 151 C TRP A 11 8.826 9.473 -2.888 1.00 0.00 C ATOM 152 O TRP A 11 9.806 8.735 -2.811 1.00 0.00 O ATOM 153 CB TRP A 11 8.454 11.585 -1.482 1.00 0.00 C ATOM 154 CG TRP A 11 7.147 11.026 -0.978 1.00 0.00 C ATOM 155 CD1 TRP A 11 6.956 10.355 0.195 1.00 0.00 C ATOM 156 CD2 TRP A 11 5.860 11.089 -1.612 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.642 9.995 0.330 1.00 0.00 N ATOM 158 CE2 TRP A 11 4.947 10.432 -0.766 1.00 0.00 C ATOM 159 CE3 TRP A 11 5.392 11.633 -2.811 1.00 0.00 C ATOM 160 CZ2 TRP A 11 3.599 10.306 -1.082 1.00 0.00 C ATOM 161 CZ3 TRP A 11 4.053 11.506 -3.123 1.00 0.00 C ATOM 162 CH2 TRP A 11 3.171 10.848 -2.260 1.00 0.00 C ATOM 0 H TRP A 11 7.531 12.212 -3.703 1.00 0.00 H new ATOM 0 HA TRP A 11 10.051 11.214 -2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.211 11.432 -0.713 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.340 12.662 -1.607 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.732 10.139 0.915 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.245 9.484 1.119 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.066 12.144 -3.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.915 9.797 -0.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.681 11.921 -4.048 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.129 10.767 -2.531 1.00 0.00 H new ATOM 173 N ASN A 12 7.593 9.031 -3.107 1.00 0.00 N ATOM 174 CA ASN A 12 7.260 7.618 -3.271 1.00 0.00 C ATOM 175 C ASN A 12 7.946 6.697 -2.255 1.00 0.00 C ATOM 176 O ASN A 12 7.524 6.580 -1.101 1.00 0.00 O ATOM 177 CB ASN A 12 7.611 7.178 -4.690 1.00 0.00 C ATOM 178 CG ASN A 12 7.000 5.838 -5.060 1.00 0.00 C ATOM 179 OD1 ASN A 12 7.601 4.785 -4.846 1.00 0.00 O ATOM 180 ND2 ASN A 12 5.797 5.869 -5.608 1.00 0.00 N ATOM 0 H ASN A 12 6.785 9.650 -3.177 1.00 0.00 H new ATOM 0 HA ASN A 12 6.189 7.525 -3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.268 7.935 -5.395 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.695 7.117 -4.789 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.333 4.999 -5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.333 6.763 -5.769 1.00 0.00 H new ATOM 187 N HIS A 13 8.984 6.012 -2.725 1.00 0.00 N ATOM 188 CA HIS A 13 9.739 5.046 -1.932 1.00 0.00 C ATOM 189 C HIS A 13 10.683 5.688 -0.927 1.00 0.00 C ATOM 190 O HIS A 13 11.620 5.041 -0.468 1.00 0.00 O ATOM 191 CB HIS A 13 10.532 4.102 -2.853 1.00 0.00 C ATOM 192 CG HIS A 13 11.113 4.776 -4.061 1.00 0.00 C ATOM 193 ND1 HIS A 13 10.346 5.149 -5.142 1.00 0.00 N ATOM 194 CD2 HIS A 13 12.371 5.195 -4.334 1.00 0.00 C ATOM 195 CE1 HIS A 13 11.100 5.771 -6.023 1.00 0.00 C ATOM 196 NE2 HIS A 13 12.336 5.814 -5.563 1.00 0.00 N ATOM 0 H HIS A 13 9.329 6.113 -3.679 1.00 0.00 H new ATOM 0 HA HIS A 13 9.001 4.485 -1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 13 11.339 3.646 -2.280 1.00 0.00 H new ATOM 0 HB3 HIS A 13 9.877 3.294 -3.180 1.00 0.00 H new ATOM 0 HD1 HIS A 13 9.347 4.971 -5.244 1.00 0.00 H new ATOM 0 HD2 HIS A 13 13.240 5.067 -3.705 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.763 6.178 -6.965 1.00 0.00 H new ATOM 205 N THR A 14 10.432 6.928 -0.551 1.00 0.00 N ATOM 206 CA THR A 14 11.271 7.573 0.431 1.00 0.00 C ATOM 207 C THR A 14 10.916 7.049 1.815 1.00 0.00 C ATOM 208 O THR A 14 11.773 6.908 2.690 1.00 0.00 O ATOM 209 CB THR A 14 11.112 9.097 0.415 1.00 0.00 C ATOM 210 OG1 THR A 14 9.725 9.430 0.341 1.00 0.00 O ATOM 211 CG2 THR A 14 11.864 9.723 -0.749 1.00 0.00 C ATOM 0 H THR A 14 9.665 7.499 -0.907 1.00 0.00 H new ATOM 0 HA THR A 14 12.308 7.343 0.184 1.00 0.00 H new ATOM 0 HB THR A 14 11.537 9.496 1.336 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.273 9.130 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 14 11.729 10.804 -0.730 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.925 9.488 -0.665 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.477 9.326 -1.688 1.00 0.00 H new ATOM 219 N LEU A 15 9.629 6.763 1.997 1.00 0.00 N ATOM 220 CA LEU A 15 9.125 6.257 3.264 1.00 0.00 C ATOM 221 C LEU A 15 7.767 5.580 3.085 1.00 0.00 C ATOM 222 O LEU A 15 7.519 4.513 3.642 1.00 0.00 O ATOM 223 CB LEU A 15 9.031 7.403 4.287 1.00 0.00 C ATOM 224 CG LEU A 15 8.176 8.610 3.877 1.00 0.00 C ATOM 225 CD1 LEU A 15 6.791 8.537 4.502 1.00 0.00 C ATOM 226 CD2 LEU A 15 8.868 9.905 4.271 1.00 0.00 C ATOM 0 H LEU A 15 8.916 6.875 1.277 1.00 0.00 H new ATOM 0 HA LEU A 15 9.822 5.507 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.630 7.000 5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.040 7.755 4.501 1.00 0.00 H new ATOM 0 HG LEU A 15 8.058 8.590 2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.207 9.404 4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.290 7.627 4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.882 8.527 5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.250 10.753 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.016 9.924 5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.835 9.968 3.771 1.00 0.00 H new ATOM 238 N CYS A 16 6.890 6.217 2.318 1.00 0.00 N ATOM 239 CA CYS A 16 5.548 5.700 2.086 1.00 0.00 C ATOM 240 C CYS A 16 5.576 4.381 1.320 1.00 0.00 C ATOM 241 O CYS A 16 5.027 3.376 1.773 1.00 0.00 O ATOM 242 CB CYS A 16 4.733 6.736 1.312 1.00 0.00 C ATOM 243 SG CYS A 16 2.929 6.534 1.442 1.00 0.00 S ATOM 0 H CYS A 16 7.087 7.098 1.844 1.00 0.00 H new ATOM 0 HA CYS A 16 5.085 5.508 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.001 7.730 1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.016 6.689 0.260 1.00 0.00 H new ATOM 248 N ALA A 17 6.213 4.388 0.157 1.00 0.00 N ATOM 249 CA ALA A 17 6.295 3.191 -0.667 1.00 0.00 C ATOM 250 C ALA A 17 7.335 2.215 -0.133 1.00 0.00 C ATOM 251 O ALA A 17 7.168 1.002 -0.242 1.00 0.00 O ATOM 252 CB ALA A 17 6.609 3.557 -2.103 1.00 0.00 C ATOM 0 H ALA A 17 6.679 5.206 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 17 5.324 2.698 -0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.667 2.650 -2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.823 4.203 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.564 4.081 -2.144 1.00 0.00 H new ATOM 258 N ALA A 18 8.414 2.759 0.430 1.00 0.00 N ATOM 259 CA ALA A 18 9.507 1.951 0.974 1.00 0.00 C ATOM 260 C ALA A 18 9.000 0.909 1.963 1.00 0.00 C ATOM 261 O ALA A 18 9.405 -0.253 1.918 1.00 0.00 O ATOM 262 CB ALA A 18 10.539 2.846 1.640 1.00 0.00 C ATOM 0 H ALA A 18 8.555 3.765 0.522 1.00 0.00 H new ATOM 0 HA ALA A 18 9.972 1.421 0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.347 2.234 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.942 3.544 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.069 3.402 2.451 1.00 0.00 H new ATOM 268 N HIS A 19 8.106 1.335 2.846 1.00 0.00 N ATOM 269 CA HIS A 19 7.525 0.450 3.849 1.00 0.00 C ATOM 270 C HIS A 19 6.849 -0.752 3.193 1.00 0.00 C ATOM 271 O HIS A 19 6.970 -1.883 3.660 1.00 0.00 O ATOM 272 CB HIS A 19 6.506 1.225 4.694 1.00 0.00 C ATOM 273 CG HIS A 19 5.723 0.373 5.649 1.00 0.00 C ATOM 274 ND1 HIS A 19 6.298 -0.319 6.692 1.00 0.00 N ATOM 275 CD2 HIS A 19 4.399 0.099 5.704 1.00 0.00 C ATOM 276 CE1 HIS A 19 5.363 -0.981 7.345 1.00 0.00 C ATOM 277 NE2 HIS A 19 4.202 -0.744 6.767 1.00 0.00 N ATOM 0 H HIS A 19 7.765 2.295 2.888 1.00 0.00 H new ATOM 0 HA HIS A 19 8.326 0.082 4.490 1.00 0.00 H new ATOM 0 HB2 HIS A 19 7.031 1.996 5.259 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.811 1.736 4.027 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.639 0.475 5.035 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.522 -1.611 8.208 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.303 -1.126 7.063 1.00 0.00 H new ATOM 286 N CYS A 20 6.128 -0.490 2.117 1.00 0.00 N ATOM 287 CA CYS A 20 5.412 -1.527 1.399 1.00 0.00 C ATOM 288 C CYS A 20 6.365 -2.431 0.622 1.00 0.00 C ATOM 289 O CYS A 20 6.148 -3.643 0.543 1.00 0.00 O ATOM 290 CB CYS A 20 4.376 -0.870 0.501 1.00 0.00 C ATOM 291 SG CYS A 20 3.278 0.241 1.442 1.00 0.00 S ATOM 0 H CYS A 20 6.023 0.443 1.719 1.00 0.00 H new ATOM 0 HA CYS A 20 4.900 -2.178 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.880 -0.305 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.781 -1.639 0.008 1.00 0.00 H new ATOM 296 N ILE A 21 7.433 -1.851 0.083 1.00 0.00 N ATOM 297 CA ILE A 21 8.430 -2.628 -0.649 1.00 0.00 C ATOM 298 C ILE A 21 9.101 -3.616 0.297 1.00 0.00 C ATOM 299 O ILE A 21 9.267 -4.794 -0.021 1.00 0.00 O ATOM 300 CB ILE A 21 9.525 -1.732 -1.279 1.00 0.00 C ATOM 301 CG1 ILE A 21 8.907 -0.690 -2.210 1.00 0.00 C ATOM 302 CG2 ILE A 21 10.536 -2.583 -2.036 1.00 0.00 C ATOM 303 CD1 ILE A 21 9.911 0.277 -2.801 1.00 0.00 C ATOM 0 H ILE A 21 7.631 -0.852 0.138 1.00 0.00 H new ATOM 0 HA ILE A 21 7.908 -3.147 -1.453 1.00 0.00 H new ATOM 0 HB ILE A 21 10.040 -1.208 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.390 -1.203 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.155 -0.126 -1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.299 -1.939 -2.473 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.005 -3.287 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.028 -3.133 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.396 0.985 -3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.411 0.818 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.650 -0.275 -3.381 1.00 0.00 H new ATOM 315 N ALA A 22 9.476 -3.111 1.468 1.00 0.00 N ATOM 316 CA ALA A 22 10.131 -3.912 2.492 1.00 0.00 C ATOM 317 C ALA A 22 9.265 -5.089 2.924 1.00 0.00 C ATOM 318 O ALA A 22 9.776 -6.170 3.222 1.00 0.00 O ATOM 319 CB ALA A 22 10.475 -3.044 3.691 1.00 0.00 C ATOM 0 H ALA A 22 9.334 -2.136 1.732 1.00 0.00 H new ATOM 0 HA ALA A 22 11.048 -4.316 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.965 -3.652 4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.145 -2.243 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.562 -2.614 4.103 1.00 0.00 H new ATOM 325 N ARG A 23 7.956 -4.873 2.965 1.00 0.00 N ATOM 326 CA ARG A 23 7.021 -5.917 3.367 1.00 0.00 C ATOM 327 C ARG A 23 6.960 -7.034 2.325 1.00 0.00 C ATOM 328 O ARG A 23 7.603 -8.071 2.488 1.00 0.00 O ATOM 329 CB ARG A 23 5.627 -5.328 3.602 1.00 0.00 C ATOM 330 CG ARG A 23 5.540 -4.401 4.807 1.00 0.00 C ATOM 331 CD ARG A 23 5.648 -5.158 6.126 1.00 0.00 C ATOM 332 NE ARG A 23 6.988 -5.698 6.361 1.00 0.00 N ATOM 333 CZ ARG A 23 7.297 -6.487 7.389 1.00 0.00 C ATOM 334 NH1 ARG A 23 6.374 -6.805 8.289 1.00 0.00 N ATOM 335 NH2 ARG A 23 8.533 -6.951 7.525 1.00 0.00 N ATOM 0 H ARG A 23 7.517 -3.984 2.725 1.00 0.00 H new ATOM 0 HA ARG A 23 7.380 -6.347 4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.321 -4.779 2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.916 -6.144 3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.336 -3.659 4.750 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.595 -3.858 4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.381 -4.491 6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.926 -5.974 6.131 1.00 0.00 H new ATOM 0 HE ARG A 23 7.727 -5.457 5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.424 -6.445 8.195 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.615 -7.409 9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.249 -6.704 6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.767 -7.555 8.313 1.00 0.00 H new ATOM 349 N ARG A 24 6.190 -6.816 1.259 1.00 0.00 N ATOM 350 CA ARG A 24 6.042 -7.806 0.189 1.00 0.00 C ATOM 351 C ARG A 24 5.159 -7.264 -0.932 1.00 0.00 C ATOM 352 O ARG A 24 4.238 -7.928 -1.401 1.00 0.00 O ATOM 353 CB ARG A 24 5.489 -9.140 0.736 1.00 0.00 C ATOM 354 CG ARG A 24 4.312 -9.016 1.705 1.00 0.00 C ATOM 355 CD ARG A 24 2.970 -9.005 0.988 1.00 0.00 C ATOM 356 NE ARG A 24 2.780 -10.194 0.156 1.00 0.00 N ATOM 357 CZ ARG A 24 1.707 -10.406 -0.604 1.00 0.00 C ATOM 358 NH1 ARG A 24 0.708 -9.533 -0.606 1.00 0.00 N ATOM 359 NH2 ARG A 24 1.629 -11.500 -1.352 1.00 0.00 N ATOM 0 H ARG A 24 5.656 -5.959 1.112 1.00 0.00 H new ATOM 0 HA ARG A 24 7.031 -8.003 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.180 -9.758 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.298 -9.669 1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.337 -9.846 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.418 -8.100 2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.167 -8.946 1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.899 -8.113 0.366 1.00 0.00 H new ATOM 0 HE ARG A 24 3.513 -10.903 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.760 -8.697 -0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.112 -9.698 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.391 -12.178 -1.345 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.807 -11.662 -1.934 1.00 0.00 H new ATOM 373 N TYR A 25 5.460 -6.054 -1.375 1.00 0.00 N ATOM 374 CA TYR A 25 4.717 -5.423 -2.442 1.00 0.00 C ATOM 375 C TYR A 25 5.705 -4.783 -3.382 1.00 0.00 C ATOM 376 O TYR A 25 6.889 -4.697 -3.059 1.00 0.00 O ATOM 377 CB TYR A 25 3.753 -4.360 -1.903 1.00 0.00 C ATOM 378 CG TYR A 25 2.771 -4.880 -0.878 1.00 0.00 C ATOM 379 CD1 TYR A 25 3.081 -4.875 0.475 1.00 0.00 C ATOM 380 CD2 TYR A 25 1.537 -5.386 -1.267 1.00 0.00 C ATOM 381 CE1 TYR A 25 2.191 -5.359 1.411 1.00 0.00 C ATOM 382 CE2 TYR A 25 0.640 -5.869 -0.335 1.00 0.00 C ATOM 383 CZ TYR A 25 0.973 -5.853 1.001 1.00 0.00 C ATOM 384 OH TYR A 25 0.087 -6.339 1.932 1.00 0.00 O ATOM 0 H TYR A 25 6.223 -5.488 -1.004 1.00 0.00 H new ATOM 0 HA TYR A 25 4.120 -6.176 -2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.333 -3.552 -1.457 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.198 -3.932 -2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.035 -4.486 0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.275 -5.402 -2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.448 -5.351 2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.317 -6.257 -0.652 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.725 -6.649 1.480 1.00 0.00 H new ATOM 394 N ARG A 26 5.247 -4.322 -4.528 1.00 0.00 N ATOM 395 CA ARG A 26 6.163 -3.694 -5.451 1.00 0.00 C ATOM 396 C ARG A 26 6.548 -2.320 -4.929 1.00 0.00 C ATOM 397 O ARG A 26 7.634 -1.812 -5.207 1.00 0.00 O ATOM 398 CB ARG A 26 5.602 -3.634 -6.888 1.00 0.00 C ATOM 399 CG ARG A 26 4.314 -2.831 -7.066 1.00 0.00 C ATOM 400 CD ARG A 26 4.565 -1.329 -7.133 1.00 0.00 C ATOM 401 NE ARG A 26 5.471 -0.965 -8.223 1.00 0.00 N ATOM 402 CZ ARG A 26 5.137 -0.986 -9.515 1.00 0.00 C ATOM 403 NH1 ARG A 26 3.895 -1.266 -9.887 1.00 0.00 N ATOM 404 NH2 ARG A 26 6.044 -0.707 -10.439 1.00 0.00 N ATOM 0 H ARG A 26 4.275 -4.368 -4.835 1.00 0.00 H new ATOM 0 HA ARG A 26 7.062 -4.308 -5.514 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.366 -3.208 -7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.423 -4.653 -7.231 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.813 -3.153 -7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.638 -3.046 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.616 -0.810 -7.264 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.985 -0.991 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 26 6.419 -0.677 -7.980 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.185 -1.468 -9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.650 -1.279 -10.877 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.998 -0.476 -10.163 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.788 -0.723 -11.426 1.00 0.00 H new ATOM 418 N GLY A 27 5.649 -1.735 -4.155 1.00 0.00 N ATOM 419 CA GLY A 27 5.890 -0.439 -3.577 1.00 0.00 C ATOM 420 C GLY A 27 4.607 0.273 -3.256 1.00 0.00 C ATOM 421 O GLY A 27 3.676 -0.332 -2.726 1.00 0.00 O ATOM 0 H GLY A 27 4.746 -2.145 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.482 -0.550 -2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.478 0.164 -4.269 1.00 0.00 H new ATOM 425 N GLY A 28 4.556 1.549 -3.582 1.00 0.00 N ATOM 426 CA GLY A 28 3.377 2.337 -3.320 1.00 0.00 C ATOM 427 C GLY A 28 3.291 3.536 -4.231 1.00 0.00 C ATOM 428 O GLY A 28 3.499 4.668 -3.798 1.00 0.00 O ATOM 0 H GLY A 28 5.319 2.059 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.490 1.718 -3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.385 2.669 -2.282 1.00 0.00 H new ATOM 432 N TYR A 29 2.992 3.284 -5.498 1.00 0.00 N ATOM 433 CA TYR A 29 2.871 4.347 -6.486 1.00 0.00 C ATOM 434 C TYR A 29 1.731 5.284 -6.090 1.00 0.00 C ATOM 435 O TYR A 29 0.681 4.832 -5.633 1.00 0.00 O ATOM 436 CB TYR A 29 2.620 3.748 -7.878 1.00 0.00 C ATOM 437 CG TYR A 29 1.270 3.080 -8.029 1.00 0.00 C ATOM 438 CD1 TYR A 29 1.082 1.750 -7.669 1.00 0.00 C ATOM 439 CD2 TYR A 29 0.178 3.787 -8.518 1.00 0.00 C ATOM 440 CE1 TYR A 29 -0.154 1.146 -7.794 1.00 0.00 C ATOM 441 CE2 TYR A 29 -1.060 3.191 -8.642 1.00 0.00 C ATOM 442 CZ TYR A 29 -1.222 1.873 -8.280 1.00 0.00 C ATOM 443 OH TYR A 29 -2.457 1.282 -8.407 1.00 0.00 O ATOM 0 H TYR A 29 2.828 2.347 -5.867 1.00 0.00 H new ATOM 0 HA TYR A 29 3.800 4.916 -6.521 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.708 4.539 -8.623 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.401 3.019 -8.094 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.916 1.180 -7.286 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.301 4.821 -8.806 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.284 0.111 -7.513 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.898 3.756 -9.021 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.097 1.934 -8.763 1.00 0.00 H new ATOM 453 N CYS A 30 1.938 6.577 -6.240 1.00 0.00 N ATOM 454 CA CYS A 30 0.914 7.542 -5.877 1.00 0.00 C ATOM 455 C CYS A 30 -0.217 7.532 -6.898 1.00 0.00 C ATOM 456 O CYS A 30 0.018 7.690 -8.097 1.00 0.00 O ATOM 457 CB CYS A 30 1.518 8.940 -5.775 1.00 0.00 C ATOM 458 SG CYS A 30 3.321 8.989 -6.039 1.00 0.00 S ATOM 0 H CYS A 30 2.798 6.984 -6.608 1.00 0.00 H new ATOM 0 HA CYS A 30 0.506 7.263 -4.906 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.036 9.587 -6.508 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.294 9.351 -4.791 1.00 0.00 H new ATOM 463 N ASN A 31 -1.439 7.342 -6.419 1.00 0.00 N ATOM 464 CA ASN A 31 -2.610 7.313 -7.293 1.00 0.00 C ATOM 465 C ASN A 31 -2.988 8.727 -7.739 1.00 0.00 C ATOM 466 O ASN A 31 -2.196 9.657 -7.592 1.00 0.00 O ATOM 467 CB ASN A 31 -3.795 6.624 -6.596 1.00 0.00 C ATOM 468 CG ASN A 31 -4.251 7.299 -5.305 1.00 0.00 C ATOM 469 OD1 ASN A 31 -5.208 6.854 -4.676 1.00 0.00 O ATOM 470 ND2 ASN A 31 -3.580 8.365 -4.893 1.00 0.00 N ATOM 0 H ASN A 31 -1.648 7.205 -5.430 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.357 6.733 -8.181 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.636 6.588 -7.288 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.520 5.593 -6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.854 8.839 -4.032 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.789 8.711 -5.436 1.00 0.00 H new ATOM 477 N SER A 32 -4.192 8.891 -8.276 1.00 0.00 N ATOM 478 CA SER A 32 -4.657 10.193 -8.747 1.00 0.00 C ATOM 479 C SER A 32 -5.049 11.133 -7.595 1.00 0.00 C ATOM 480 O SER A 32 -6.037 11.864 -7.695 1.00 0.00 O ATOM 481 CB SER A 32 -5.848 9.994 -9.681 1.00 0.00 C ATOM 482 OG SER A 32 -5.632 8.895 -10.555 1.00 0.00 O ATOM 0 H SER A 32 -4.867 8.136 -8.397 1.00 0.00 H new ATOM 0 HA SER A 32 -3.831 10.666 -9.277 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.751 9.824 -9.094 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.013 10.900 -10.264 1.00 0.00 H new ATOM 0 HG SER A 32 -6.409 8.786 -11.142 1.00 0.00 H new ATOM 488 N LYS A 33 -4.267 11.123 -6.515 1.00 0.00 N ATOM 489 CA LYS A 33 -4.523 11.986 -5.360 1.00 0.00 C ATOM 490 C LYS A 33 -3.416 11.862 -4.311 1.00 0.00 C ATOM 491 O LYS A 33 -3.693 11.868 -3.111 1.00 0.00 O ATOM 492 CB LYS A 33 -5.896 11.713 -4.716 1.00 0.00 C ATOM 493 CG LYS A 33 -6.162 10.262 -4.339 1.00 0.00 C ATOM 494 CD LYS A 33 -6.880 9.499 -5.448 1.00 0.00 C ATOM 495 CE LYS A 33 -8.345 9.900 -5.576 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.522 11.254 -6.170 1.00 0.00 N ATOM 0 H LYS A 33 -3.447 10.524 -6.415 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.532 13.008 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.987 12.326 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.674 12.040 -5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.217 9.768 -4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.763 10.229 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.373 9.679 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.815 8.429 -5.250 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.865 9.167 -6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.811 9.876 -4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.404 11.279 -6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.567 11.963 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.719 11.467 -6.795 1.00 0.00 H new ATOM 510 N ALA A 34 -2.168 11.789 -4.780 1.00 0.00 N ATOM 511 CA ALA A 34 -0.971 11.711 -3.919 1.00 0.00 C ATOM 512 C ALA A 34 -0.843 10.405 -3.121 1.00 0.00 C ATOM 513 O ALA A 34 0.265 9.901 -2.953 1.00 0.00 O ATOM 514 CB ALA A 34 -0.911 12.909 -2.980 1.00 0.00 C ATOM 0 H ALA A 34 -1.951 11.782 -5.777 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.121 11.725 -4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.023 12.835 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.867 13.828 -3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.800 12.922 -2.350 1.00 0.00 H new ATOM 520 N VAL A 35 -1.953 9.888 -2.608 1.00 0.00 N ATOM 521 CA VAL A 35 -1.955 8.663 -1.798 1.00 0.00 C ATOM 522 C VAL A 35 -1.154 7.527 -2.448 1.00 0.00 C ATOM 523 O VAL A 35 -1.373 7.179 -3.610 1.00 0.00 O ATOM 524 CB VAL A 35 -3.399 8.176 -1.536 1.00 0.00 C ATOM 525 CG1 VAL A 35 -3.408 6.929 -0.665 1.00 0.00 C ATOM 526 CG2 VAL A 35 -4.230 9.280 -0.898 1.00 0.00 C ATOM 0 H VAL A 35 -2.877 10.300 -2.738 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.474 8.922 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.845 7.918 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.437 6.610 -0.498 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.857 6.132 -1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.936 7.151 0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.243 8.917 -0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.779 9.573 0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.264 10.141 -1.565 1.00 0.00 H new ATOM 536 N CYS A 36 -0.228 6.960 -1.685 1.00 0.00 N ATOM 537 CA CYS A 36 0.611 5.863 -2.160 1.00 0.00 C ATOM 538 C CYS A 36 -0.175 4.553 -2.142 1.00 0.00 C ATOM 539 O CYS A 36 -0.607 4.099 -1.080 1.00 0.00 O ATOM 540 CB CYS A 36 1.847 5.733 -1.266 1.00 0.00 C ATOM 541 SG CYS A 36 2.245 7.244 -0.331 1.00 0.00 S ATOM 0 H CYS A 36 -0.037 7.244 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 36 0.924 6.075 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.691 4.914 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.704 5.464 -1.884 1.00 0.00 H new ATOM 546 N VAL A 37 -0.360 3.949 -3.308 1.00 0.00 N ATOM 547 CA VAL A 37 -1.088 2.691 -3.406 1.00 0.00 C ATOM 548 C VAL A 37 -0.121 1.516 -3.356 1.00 0.00 C ATOM 549 O VAL A 37 0.610 1.251 -4.314 1.00 0.00 O ATOM 550 CB VAL A 37 -1.929 2.611 -4.698 1.00 0.00 C ATOM 551 CG1 VAL A 37 -2.705 1.303 -4.761 1.00 0.00 C ATOM 552 CG2 VAL A 37 -2.873 3.797 -4.793 1.00 0.00 C ATOM 0 H VAL A 37 -0.017 4.309 -4.198 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.769 2.645 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.248 2.642 -5.549 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.290 1.271 -5.680 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.008 0.465 -4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.374 1.235 -3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.458 3.724 -5.710 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.544 3.798 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.296 4.722 -4.803 1.00 0.00 H new ATOM 562 N CYS A 38 -0.112 0.827 -2.232 1.00 0.00 N ATOM 563 CA CYS A 38 0.767 -0.311 -2.036 1.00 0.00 C ATOM 564 C CYS A 38 0.134 -1.587 -2.534 1.00 0.00 C ATOM 565 O CYS A 38 -0.976 -1.946 -2.143 1.00 0.00 O ATOM 566 CB CYS A 38 1.139 -0.421 -0.565 1.00 0.00 C ATOM 567 SG CYS A 38 2.049 1.029 0.046 1.00 0.00 S ATOM 0 H CYS A 38 -0.710 1.038 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 38 1.675 -0.155 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.232 -0.549 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.746 -1.314 -0.415 1.00 0.00 H new ATOM 572 N ARG A 39 0.861 -2.264 -3.404 1.00 0.00 N ATOM 573 CA ARG A 39 0.409 -3.506 -3.984 1.00 0.00 C ATOM 574 C ARG A 39 1.537 -4.114 -4.779 1.00 0.00 C ATOM 575 O ARG A 39 2.659 -3.613 -4.758 1.00 0.00 O ATOM 576 CB ARG A 39 -0.811 -3.279 -4.880 1.00 0.00 C ATOM 577 CG ARG A 39 -0.514 -2.504 -6.149 1.00 0.00 C ATOM 578 CD ARG A 39 -1.752 -2.372 -7.014 1.00 0.00 C ATOM 579 NE ARG A 39 -1.433 -1.898 -8.355 1.00 0.00 N ATOM 580 CZ ARG A 39 -2.343 -1.647 -9.295 1.00 0.00 C ATOM 581 NH1 ARG A 39 -3.635 -1.818 -9.040 1.00 0.00 N ATOM 582 NH2 ARG A 39 -1.958 -1.229 -10.493 1.00 0.00 N ATOM 0 H ARG A 39 1.781 -1.964 -3.726 1.00 0.00 H new ATOM 0 HA ARG A 39 0.112 -4.186 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.235 -4.246 -5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.572 -2.745 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.139 -1.513 -5.893 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.273 -3.008 -6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.253 -3.338 -7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.452 -1.682 -6.543 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.451 -1.749 -8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.935 -2.143 -8.121 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.328 -1.624 -9.763 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.966 -1.100 -10.694 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.654 -1.036 -11.214 1.00 0.00 H new ATOM 596 N ASN A 40 1.230 -5.177 -5.472 1.00 0.00 N ATOM 597 CA ASN A 40 2.204 -5.876 -6.295 1.00 0.00 C ATOM 598 C ASN A 40 1.887 -5.687 -7.772 1.00 0.00 C ATOM 599 O ASN A 40 2.189 -6.596 -8.570 1.00 0.00 O ATOM 600 CB ASN A 40 2.230 -7.366 -5.940 1.00 0.00 C ATOM 601 CG ASN A 40 3.114 -7.662 -4.745 1.00 0.00 C ATOM 602 OD1 ASN A 40 4.338 -7.562 -4.826 1.00 0.00 O ATOM 603 ND2 ASN A 40 2.507 -8.015 -3.624 1.00 0.00 N ATOM 604 OXT ASN A 40 1.338 -4.624 -8.137 1.00 0.00 O ATOM 0 H ASN A 40 0.298 -5.591 -5.488 1.00 0.00 H new ATOM 0 HA ASN A 40 3.190 -5.455 -6.098 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.215 -7.704 -5.730 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.584 -7.935 -6.800 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.056 -8.215 -2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.490 -8.087 -3.596 1.00 0.00 H new