USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 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 Single : A 1 ILE N :NH3+ 155:sc= -0.504 (180deg=-2.43!) USER MOD Single : A 3 TYR OH : rot 101:sc= 0.25 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot -140:sc= -1.92! USER MOD Single : A 12 TYR OH : rot -135:sc= 0.777 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.41) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= 0.0653 (180deg=0.00727) USER MOD Single : A 34 MET CE :methyl -144:sc= 0 (180deg=-1.24) USER MOD Single : A 35 ASN :FLIP amide:sc= -1.93! C(o=-4.7!,f=-1.9!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.401 5.941 10.111 1.00 0.00 N ATOM 2 CA ILE A 1 -4.789 7.047 9.314 1.00 0.00 C ATOM 3 C ILE A 1 -4.524 6.568 7.884 1.00 0.00 C ATOM 4 O ILE A 1 -3.431 6.148 7.562 1.00 0.00 O ATOM 5 CB ILE A 1 -3.476 7.363 10.023 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.603 8.236 9.115 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.743 6.058 10.330 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.762 9.182 9.973 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.198 6.087 11.121 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.430 5.934 9.962 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.001 5.031 9.806 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.435 7.922 9.247 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.680 7.896 10.952 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.954 7.609 8.504 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.230 8.808 8.431 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.804 6.279 10.837 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.364 5.434 10.973 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.537 5.529 9.400 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.141 9.803 9.328 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.420 9.818 10.565 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.125 8.600 10.639 1.00 0.00 H new ATOM 20 N PRO A 2 -5.545 6.640 7.079 1.00 0.00 N ATOM 21 CA PRO A 2 -5.439 6.198 5.668 1.00 0.00 C ATOM 22 C PRO A 2 -4.646 7.210 4.835 1.00 0.00 C ATOM 23 O PRO A 2 -5.194 8.153 4.297 1.00 0.00 O ATOM 24 CB PRO A 2 -6.891 6.128 5.207 1.00 0.00 C ATOM 25 CG PRO A 2 -7.631 7.074 6.100 1.00 0.00 C ATOM 26 CD PRO A 2 -6.884 7.133 7.408 1.00 0.00 C ATOM 0 HA PRO A 2 -4.913 5.250 5.558 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.987 6.418 4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.284 5.115 5.294 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.691 8.063 5.647 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.654 6.733 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.849 8.149 7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.361 6.514 8.167 1.00 0.00 H new ATOM 34 N TYR A 3 -3.361 7.013 4.717 1.00 0.00 N ATOM 35 CA TYR A 3 -2.530 7.950 3.909 1.00 0.00 C ATOM 36 C TYR A 3 -1.481 7.155 3.120 1.00 0.00 C ATOM 37 O TYR A 3 -0.693 6.420 3.682 1.00 0.00 O ATOM 38 CB TYR A 3 -1.884 8.897 4.929 1.00 0.00 C ATOM 39 CG TYR A 3 -0.611 8.295 5.480 1.00 0.00 C ATOM 40 CD1 TYR A 3 -0.674 7.281 6.443 1.00 0.00 C ATOM 41 CD2 TYR A 3 0.632 8.758 5.030 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.508 6.728 6.954 1.00 0.00 C ATOM 43 CE2 TYR A 3 1.812 8.206 5.540 1.00 0.00 C ATOM 44 CZ TYR A 3 1.750 7.191 6.502 1.00 0.00 C ATOM 45 OH TYR A 3 2.914 6.647 7.008 1.00 0.00 O ATOM 0 H TYR A 3 -2.850 6.242 5.146 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.109 8.511 3.175 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.665 9.855 4.457 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.582 9.095 5.743 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.632 6.925 6.792 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.680 9.542 4.289 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.461 5.945 7.696 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.770 8.563 5.192 1.00 0.00 H new ATOM 0 HH TYR A 3 3.275 5.997 6.370 1.00 0.00 H new ATOM 55 N CYS A 4 -1.482 7.282 1.821 1.00 0.00 N ATOM 56 CA CYS A 4 -0.505 6.521 0.992 1.00 0.00 C ATOM 57 C CYS A 4 0.748 7.356 0.723 1.00 0.00 C ATOM 58 O CYS A 4 0.842 8.051 -0.269 1.00 0.00 O ATOM 59 CB CYS A 4 -1.243 6.226 -0.313 1.00 0.00 C ATOM 60 SG CYS A 4 -0.200 5.200 -1.377 1.00 0.00 S ATOM 0 H CYS A 4 -2.119 7.882 1.297 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.169 5.612 1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.183 5.714 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.493 7.158 -0.820 1.00 0.00 H new ATOM 65 N GLY A 5 1.711 7.283 1.598 1.00 0.00 N ATOM 66 CA GLY A 5 2.966 8.062 1.398 1.00 0.00 C ATOM 67 C GLY A 5 3.392 7.968 -0.069 1.00 0.00 C ATOM 68 O GLY A 5 3.102 8.838 -0.865 1.00 0.00 O ATOM 0 H GLY A 5 1.684 6.716 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.809 9.104 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.755 7.675 2.043 1.00 0.00 H new ATOM 72 N GLN A 6 4.072 6.918 -0.435 1.00 0.00 N ATOM 73 CA GLN A 6 4.508 6.768 -1.853 1.00 0.00 C ATOM 74 C GLN A 6 5.229 5.433 -2.048 1.00 0.00 C ATOM 75 O GLN A 6 6.099 5.300 -2.885 1.00 0.00 O ATOM 76 CB GLN A 6 5.461 7.939 -2.101 1.00 0.00 C ATOM 77 CG GLN A 6 4.736 9.022 -2.904 1.00 0.00 C ATOM 78 CD GLN A 6 5.581 9.419 -4.115 1.00 0.00 C ATOM 79 OE1 GLN A 6 6.658 9.962 -3.968 1.00 0.00 O ATOM 80 NE2 GLN A 6 5.135 9.169 -5.316 1.00 0.00 N ATOM 0 H GLN A 6 4.345 6.156 0.186 1.00 0.00 H new ATOM 0 HA GLN A 6 3.667 6.775 -2.547 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.809 8.346 -1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.342 7.597 -2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.763 8.655 -3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.553 9.893 -2.275 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.231 8.713 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.691 9.429 -6.131 1.00 0.00 H new ATOM 89 N THR A 7 4.868 4.441 -1.282 1.00 0.00 N ATOM 90 CA THR A 7 5.525 3.110 -1.422 1.00 0.00 C ATOM 91 C THR A 7 4.497 1.998 -1.199 1.00 0.00 C ATOM 92 O THR A 7 3.315 2.249 -1.074 1.00 0.00 O ATOM 93 CB THR A 7 6.599 3.076 -0.332 1.00 0.00 C ATOM 94 OG1 THR A 7 6.107 3.718 0.835 1.00 0.00 O ATOM 95 CG2 THR A 7 7.854 3.796 -0.825 1.00 0.00 C ATOM 0 H THR A 7 4.145 4.494 -0.564 1.00 0.00 H new ATOM 0 HA THR A 7 5.953 2.960 -2.413 1.00 0.00 H new ATOM 0 HB THR A 7 6.848 2.041 -0.099 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.821 4.254 1.239 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.617 3.771 -0.047 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.231 3.300 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.610 4.832 -1.060 1.00 0.00 H new ATOM 103 N GLY A 8 4.937 0.772 -1.152 1.00 0.00 N ATOM 104 CA GLY A 8 3.984 -0.355 -0.940 1.00 0.00 C ATOM 105 C GLY A 8 3.739 -0.553 0.557 1.00 0.00 C ATOM 106 O GLY A 8 2.658 -0.917 0.974 1.00 0.00 O ATOM 0 H GLY A 8 5.915 0.501 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.042 -0.147 -1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.386 -1.270 -1.376 1.00 0.00 H new ATOM 110 N ALA A 9 4.735 -0.322 1.371 1.00 0.00 N ATOM 111 CA ALA A 9 4.557 -0.507 2.843 1.00 0.00 C ATOM 112 C ALA A 9 3.618 0.559 3.419 1.00 0.00 C ATOM 113 O ALA A 9 2.739 0.263 4.204 1.00 0.00 O ATOM 114 CB ALA A 9 5.961 -0.355 3.431 1.00 0.00 C ATOM 0 H ALA A 9 5.663 -0.014 1.082 1.00 0.00 H new ATOM 0 HA ALA A 9 4.111 -1.473 3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.917 -0.478 4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.618 -1.114 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.350 0.635 3.193 1.00 0.00 H new ATOM 120 N GLU A 10 3.799 1.796 3.043 1.00 0.00 N ATOM 121 CA GLU A 10 2.920 2.877 3.579 1.00 0.00 C ATOM 122 C GLU A 10 1.504 2.762 3.004 1.00 0.00 C ATOM 123 O GLU A 10 0.525 2.972 3.691 1.00 0.00 O ATOM 124 CB GLU A 10 3.566 4.184 3.116 1.00 0.00 C ATOM 125 CG GLU A 10 5.047 4.195 3.497 1.00 0.00 C ATOM 126 CD GLU A 10 5.203 3.803 4.967 1.00 0.00 C ATOM 127 OE1 GLU A 10 4.726 4.545 5.810 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.799 2.771 5.226 1.00 0.00 O ATOM 0 H GLU A 10 4.517 2.106 2.388 1.00 0.00 H new ATOM 0 HA GLU A 10 2.829 2.819 4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.458 4.291 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.058 5.033 3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.600 3.501 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.469 5.186 3.328 1.00 0.00 H new ATOM 135 N CYS A 11 1.391 2.446 1.744 1.00 0.00 N ATOM 136 CA CYS A 11 0.041 2.336 1.116 1.00 0.00 C ATOM 137 C CYS A 11 -0.641 1.012 1.491 1.00 0.00 C ATOM 138 O CYS A 11 -1.851 0.905 1.462 1.00 0.00 O ATOM 139 CB CYS A 11 0.306 2.386 -0.389 1.00 0.00 C ATOM 140 SG CYS A 11 -0.992 3.349 -1.201 1.00 0.00 S ATOM 0 H CYS A 11 2.175 2.259 1.120 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.625 3.131 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.281 2.834 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.333 1.376 -0.798 1.00 0.00 H new ATOM 145 N TYR A 12 0.116 0.002 1.827 1.00 0.00 N ATOM 146 CA TYR A 12 -0.512 -1.305 2.181 1.00 0.00 C ATOM 147 C TYR A 12 -1.600 -1.125 3.241 1.00 0.00 C ATOM 148 O TYR A 12 -2.481 -1.946 3.386 1.00 0.00 O ATOM 149 CB TYR A 12 0.617 -2.162 2.742 1.00 0.00 C ATOM 150 CG TYR A 12 0.082 -3.539 3.056 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.463 -3.805 4.319 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.125 -4.549 2.086 1.00 0.00 C ATOM 153 CE1 TYR A 12 -0.964 -5.077 4.611 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.378 -5.822 2.380 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.924 -6.086 3.642 1.00 0.00 C ATOM 156 OH TYR A 12 -1.418 -7.341 3.933 1.00 0.00 O ATOM 0 H TYR A 12 1.135 0.024 1.872 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.987 -1.760 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.431 -2.230 2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.026 -1.703 3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.496 -3.027 5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.546 -4.346 1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.382 -5.281 5.585 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.345 -6.601 1.633 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.789 -8.022 3.616 1.00 0.00 H new ATOM 166 N SER A 13 -1.537 -0.068 3.996 1.00 0.00 N ATOM 167 CA SER A 13 -2.562 0.148 5.063 1.00 0.00 C ATOM 168 C SER A 13 -3.903 0.578 4.463 1.00 0.00 C ATOM 169 O SER A 13 -4.947 0.369 5.049 1.00 0.00 O ATOM 170 CB SER A 13 -1.992 1.264 5.937 1.00 0.00 C ATOM 171 OG SER A 13 -1.041 0.714 6.840 1.00 0.00 O ATOM 0 H SER A 13 -0.824 0.657 3.925 1.00 0.00 H new ATOM 0 HA SER A 13 -2.754 -0.766 5.625 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.522 2.025 5.314 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.794 1.755 6.489 1.00 0.00 H new ATOM 0 HG SER A 13 -0.672 1.428 7.401 1.00 0.00 H new ATOM 177 N TRP A 14 -3.890 1.179 3.309 1.00 0.00 N ATOM 178 CA TRP A 14 -5.173 1.626 2.690 1.00 0.00 C ATOM 179 C TRP A 14 -5.834 0.469 1.930 1.00 0.00 C ATOM 180 O TRP A 14 -6.974 0.125 2.171 1.00 0.00 O ATOM 181 CB TRP A 14 -4.769 2.747 1.730 1.00 0.00 C ATOM 182 CG TRP A 14 -5.879 3.007 0.766 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.874 3.904 0.949 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.124 2.381 -0.527 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.717 3.867 -0.148 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.295 2.944 -1.085 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.449 1.389 -1.259 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.781 2.536 -2.329 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.934 0.976 -2.510 1.00 0.00 C ATOM 190 CH2 TRP A 14 -7.097 1.549 -3.044 1.00 0.00 C ATOM 0 H TRP A 14 -3.051 1.381 2.766 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.898 1.962 3.431 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.541 3.654 2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.864 2.469 1.191 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.992 4.545 1.810 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.548 4.450 -0.252 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.552 0.942 -0.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.678 2.980 -2.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.408 0.213 -3.064 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.464 1.228 -4.008 1.00 0.00 H new ATOM 201 N CYS A 15 -5.129 -0.122 1.009 1.00 0.00 N ATOM 202 CA CYS A 15 -5.708 -1.248 0.218 1.00 0.00 C ATOM 203 C CYS A 15 -6.406 -2.267 1.128 1.00 0.00 C ATOM 204 O CYS A 15 -7.236 -3.036 0.684 1.00 0.00 O ATOM 205 CB CYS A 15 -4.505 -1.890 -0.465 1.00 0.00 C ATOM 206 SG CYS A 15 -3.278 -2.317 0.792 1.00 0.00 S ATOM 0 H CYS A 15 -4.170 0.126 0.766 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.463 -0.902 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.813 -2.782 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.075 -1.204 -1.194 1.00 0.00 H new ATOM 211 N ILE A 16 -6.072 -2.296 2.391 1.00 0.00 N ATOM 212 CA ILE A 16 -6.718 -3.288 3.302 1.00 0.00 C ATOM 213 C ILE A 16 -8.055 -2.757 3.835 1.00 0.00 C ATOM 214 O ILE A 16 -8.883 -3.513 4.302 1.00 0.00 O ATOM 215 CB ILE A 16 -5.721 -3.480 4.444 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.340 -3.797 3.859 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.181 -4.634 5.340 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.301 -5.248 3.371 1.00 0.00 C ATOM 0 H ILE A 16 -5.386 -1.682 2.829 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.944 -4.223 2.789 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.664 -2.568 5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.121 -3.120 3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.570 -3.637 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.468 -4.769 6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.164 -4.405 5.752 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.239 -5.550 4.752 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.317 -5.466 2.957 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.499 -5.919 4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.059 -5.394 2.601 1.00 0.00 H new ATOM 230 N LYS A 17 -8.276 -1.473 3.768 1.00 0.00 N ATOM 231 CA LYS A 17 -9.563 -0.918 4.274 1.00 0.00 C ATOM 232 C LYS A 17 -10.720 -1.377 3.381 1.00 0.00 C ATOM 233 O LYS A 17 -11.868 -1.361 3.780 1.00 0.00 O ATOM 234 CB LYS A 17 -9.394 0.600 4.207 1.00 0.00 C ATOM 235 CG LYS A 17 -10.568 1.269 4.922 1.00 0.00 C ATOM 236 CD LYS A 17 -10.215 2.725 5.244 1.00 0.00 C ATOM 237 CE LYS A 17 -10.548 3.019 6.710 1.00 0.00 C ATOM 238 NZ LYS A 17 -11.498 4.166 6.668 1.00 0.00 N ATOM 0 H LYS A 17 -7.625 -0.787 3.387 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.792 -1.254 5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.454 0.894 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.351 0.928 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.458 1.231 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.802 0.730 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.156 2.903 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.771 3.398 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.998 2.152 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.651 3.270 7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.772 4.425 7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.041 4.979 6.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.345 3.895 6.129 1.00 0.00 H new ATOM 252 N GLN A 18 -10.427 -1.792 2.178 1.00 0.00 N ATOM 253 CA GLN A 18 -11.511 -2.258 1.266 1.00 0.00 C ATOM 254 C GLN A 18 -12.135 -3.544 1.814 1.00 0.00 C ATOM 255 O GLN A 18 -13.224 -3.930 1.438 1.00 0.00 O ATOM 256 CB GLN A 18 -10.816 -2.521 -0.071 1.00 0.00 C ATOM 257 CG GLN A 18 -10.381 -1.191 -0.690 1.00 0.00 C ATOM 258 CD GLN A 18 -11.563 -0.220 -0.698 1.00 0.00 C ATOM 259 OE1 GLN A 18 -12.436 -0.313 -1.537 1.00 0.00 O ATOM 260 NE2 GLN A 18 -11.627 0.716 0.210 1.00 0.00 N ATOM 0 H GLN A 18 -9.485 -1.828 1.788 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.316 -1.530 1.167 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.950 -3.166 0.078 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.491 -3.045 -0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.553 -0.767 -0.122 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.022 -1.351 -1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.894 0.794 0.915 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.410 1.369 0.215 1.00 0.00 H new ATOM 269 N ASP A 19 -11.452 -4.206 2.709 1.00 0.00 N ATOM 270 CA ASP A 19 -11.996 -5.463 3.299 1.00 0.00 C ATOM 271 C ASP A 19 -12.071 -6.576 2.247 1.00 0.00 C ATOM 272 O ASP A 19 -12.997 -7.362 2.230 1.00 0.00 O ATOM 273 CB ASP A 19 -13.396 -5.098 3.799 1.00 0.00 C ATOM 274 CG ASP A 19 -13.434 -5.204 5.325 1.00 0.00 C ATOM 275 OD1 ASP A 19 -12.583 -4.605 5.963 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.312 -5.883 5.831 1.00 0.00 O ATOM 0 H ASP A 19 -10.535 -3.928 3.059 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.361 -5.840 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.653 -4.086 3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.137 -5.765 3.358 1.00 0.00 H new ATOM 281 N LEU A 20 -11.097 -6.661 1.381 1.00 0.00 N ATOM 282 CA LEU A 20 -11.114 -7.739 0.350 1.00 0.00 C ATOM 283 C LEU A 20 -10.374 -8.967 0.888 1.00 0.00 C ATOM 284 O LEU A 20 -10.938 -10.033 1.034 1.00 0.00 O ATOM 285 CB LEU A 20 -10.375 -7.168 -0.866 1.00 0.00 C ATOM 286 CG LEU A 20 -10.731 -5.691 -1.062 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.329 -5.254 -2.472 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.239 -5.491 -0.884 1.00 0.00 C ATOM 0 H LEU A 20 -10.294 -6.034 1.343 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.128 -8.043 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.299 -7.274 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.640 -7.734 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.197 -5.093 -0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.582 -4.203 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.255 -5.390 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.863 -5.857 -3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.486 -4.439 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.775 -6.091 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.531 -5.801 0.119 1.00 0.00 H new ATOM 300 N SER A 21 -9.113 -8.816 1.191 1.00 0.00 N ATOM 301 CA SER A 21 -8.322 -9.961 1.727 1.00 0.00 C ATOM 302 C SER A 21 -6.880 -9.520 1.993 1.00 0.00 C ATOM 303 O SER A 21 -6.266 -8.862 1.178 1.00 0.00 O ATOM 304 CB SER A 21 -8.360 -11.025 0.630 1.00 0.00 C ATOM 305 OG SER A 21 -8.188 -12.308 1.216 1.00 0.00 O ATOM 0 H SER A 21 -8.594 -7.944 1.090 1.00 0.00 H new ATOM 0 HA SER A 21 -8.725 -10.336 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.309 -10.980 0.096 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.574 -10.838 -0.102 1.00 0.00 H new ATOM 0 HG SER A 21 -8.213 -12.993 0.516 1.00 0.00 H new ATOM 311 N LYS A 22 -6.333 -9.875 3.123 1.00 0.00 N ATOM 312 CA LYS A 22 -4.928 -9.472 3.425 1.00 0.00 C ATOM 313 C LYS A 22 -4.025 -9.823 2.244 1.00 0.00 C ATOM 314 O LYS A 22 -3.033 -9.169 1.991 1.00 0.00 O ATOM 315 CB LYS A 22 -4.542 -10.268 4.670 1.00 0.00 C ATOM 316 CG LYS A 22 -4.997 -11.717 4.516 1.00 0.00 C ATOM 317 CD LYS A 22 -3.834 -12.642 4.860 1.00 0.00 C ATOM 318 CE LYS A 22 -4.178 -14.078 4.450 1.00 0.00 C ATOM 319 NZ LYS A 22 -3.032 -14.906 4.922 1.00 0.00 N ATOM 0 H LYS A 22 -6.795 -10.424 3.848 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.826 -8.400 3.593 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.463 -10.229 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.001 -9.825 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.844 -11.917 5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.334 -11.899 3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.931 -12.313 4.346 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.626 -12.599 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.113 -14.404 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.304 -14.160 3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.199 -15.902 4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.156 -14.579 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.940 -14.816 5.954 1.00 0.00 H new ATOM 333 N ASP A 23 -4.370 -10.840 1.505 1.00 0.00 N ATOM 334 CA ASP A 23 -3.540 -11.216 0.329 1.00 0.00 C ATOM 335 C ASP A 23 -3.876 -10.289 -0.842 1.00 0.00 C ATOM 336 O ASP A 23 -3.158 -10.213 -1.820 1.00 0.00 O ATOM 337 CB ASP A 23 -3.930 -12.661 0.012 1.00 0.00 C ATOM 338 CG ASP A 23 -3.059 -13.190 -1.130 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.224 -12.440 -1.608 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.242 -14.336 -1.505 1.00 0.00 O ATOM 0 H ASP A 23 -5.190 -11.426 1.665 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.470 -11.127 0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.805 -13.285 0.897 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.983 -12.711 -0.267 1.00 0.00 H new ATOM 345 N TRP A 24 -4.966 -9.575 -0.739 1.00 0.00 N ATOM 346 CA TRP A 24 -5.362 -8.640 -1.829 1.00 0.00 C ATOM 347 C TRP A 24 -4.275 -7.584 -2.027 1.00 0.00 C ATOM 348 O TRP A 24 -3.972 -7.189 -3.135 1.00 0.00 O ATOM 349 CB TRP A 24 -6.652 -7.986 -1.333 1.00 0.00 C ATOM 350 CG TRP A 24 -7.454 -7.503 -2.500 1.00 0.00 C ATOM 351 CD1 TRP A 24 -8.474 -8.181 -3.072 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.329 -6.253 -3.238 1.00 0.00 C ATOM 353 NE1 TRP A 24 -8.978 -7.432 -4.119 1.00 0.00 N ATOM 354 CE2 TRP A 24 -8.307 -6.234 -4.261 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.470 -5.145 -3.123 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -8.428 -5.156 -5.138 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.589 -4.057 -4.004 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.566 -4.063 -5.009 1.00 0.00 C ATOM 0 H TRP A 24 -5.601 -9.601 0.058 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.500 -9.146 -2.784 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.233 -8.701 -0.751 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.417 -7.153 -0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.836 -9.150 -2.762 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -9.752 -7.728 -4.714 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -5.714 -5.131 -2.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -9.182 -5.166 -5.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -5.924 -3.212 -3.906 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.653 -3.224 -5.683 1.00 0.00 H new ATOM 369 N CYS A 25 -3.689 -7.121 -0.957 1.00 0.00 N ATOM 370 CA CYS A 25 -2.623 -6.088 -1.080 1.00 0.00 C ATOM 371 C CYS A 25 -1.244 -6.750 -1.124 1.00 0.00 C ATOM 372 O CYS A 25 -0.330 -6.256 -1.753 1.00 0.00 O ATOM 373 CB CYS A 25 -2.763 -5.222 0.171 1.00 0.00 C ATOM 374 SG CYS A 25 -2.028 -3.598 -0.139 1.00 0.00 S ATOM 0 H CYS A 25 -3.902 -7.413 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.721 -5.502 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.815 -5.113 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.269 -5.702 1.016 1.00 0.00 H new ATOM 379 N CYS A 26 -1.084 -7.863 -0.460 1.00 0.00 N ATOM 380 CA CYS A 26 0.244 -8.545 -0.474 1.00 0.00 C ATOM 381 C CYS A 26 0.803 -8.563 -1.898 1.00 0.00 C ATOM 382 O CYS A 26 1.935 -8.193 -2.136 1.00 0.00 O ATOM 383 CB CYS A 26 -0.031 -9.970 0.008 1.00 0.00 C ATOM 384 SG CYS A 26 1.237 -10.457 1.206 1.00 0.00 S ATOM 0 H CYS A 26 -1.809 -8.327 0.088 1.00 0.00 H new ATOM 0 HA CYS A 26 0.976 -8.039 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.019 -10.027 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.031 -10.658 -0.838 1.00 0.00 H new ATOM 389 N ASP A 27 0.014 -8.991 -2.846 1.00 0.00 N ATOM 390 CA ASP A 27 0.494 -9.037 -4.257 1.00 0.00 C ATOM 391 C ASP A 27 0.293 -7.675 -4.935 1.00 0.00 C ATOM 392 O ASP A 27 0.968 -7.342 -5.889 1.00 0.00 O ATOM 393 CB ASP A 27 -0.371 -10.102 -4.933 1.00 0.00 C ATOM 394 CG ASP A 27 0.418 -11.408 -5.055 1.00 0.00 C ATOM 395 OD1 ASP A 27 1.633 -11.338 -5.141 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.207 -12.456 -5.063 1.00 0.00 O ATOM 0 H ASP A 27 -0.944 -9.311 -2.704 1.00 0.00 H new ATOM 0 HA ASP A 27 1.557 -9.269 -4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.279 -10.268 -4.354 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.681 -9.760 -5.920 1.00 0.00 H new ATOM 401 N PHE A 28 -0.632 -6.887 -4.452 1.00 0.00 N ATOM 402 CA PHE A 28 -0.876 -5.550 -5.076 1.00 0.00 C ATOM 403 C PHE A 28 0.415 -4.731 -5.105 1.00 0.00 C ATOM 404 O PHE A 28 0.929 -4.400 -6.154 1.00 0.00 O ATOM 405 CB PHE A 28 -1.907 -4.870 -4.176 1.00 0.00 C ATOM 406 CG PHE A 28 -2.175 -3.471 -4.683 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.317 -3.237 -6.058 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.281 -2.407 -3.780 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.566 -1.940 -6.526 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.528 -1.111 -4.248 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.672 -0.877 -5.621 1.00 0.00 C ATOM 0 H PHE A 28 -1.228 -7.109 -3.655 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.223 -5.640 -6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.832 -5.447 -4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.541 -4.832 -3.150 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.234 -4.057 -6.757 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.172 -2.586 -2.721 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.676 -1.760 -7.585 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.608 -0.291 -3.550 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.865 0.123 -5.982 1.00 0.00 H new ATOM 421 N VAL A 29 0.941 -4.399 -3.959 1.00 0.00 N ATOM 422 CA VAL A 29 2.196 -3.599 -3.920 1.00 0.00 C ATOM 423 C VAL A 29 3.328 -4.360 -4.615 1.00 0.00 C ATOM 424 O VAL A 29 4.075 -3.805 -5.395 1.00 0.00 O ATOM 425 CB VAL A 29 2.501 -3.420 -2.433 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.325 -2.718 -1.750 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.708 -4.788 -1.784 1.00 0.00 C ATOM 0 H VAL A 29 0.556 -4.647 -3.048 1.00 0.00 H new ATOM 0 HA VAL A 29 2.096 -2.643 -4.434 1.00 0.00 H new ATOM 0 HB VAL A 29 3.404 -2.820 -2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.543 -2.591 -0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.168 -1.741 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.424 -3.321 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.925 -4.659 -0.724 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.804 -5.386 -1.899 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.543 -5.297 -2.266 1.00 0.00 H new ATOM 437 N LYS A 30 3.458 -5.629 -4.344 1.00 0.00 N ATOM 438 CA LYS A 30 4.539 -6.419 -4.991 1.00 0.00 C ATOM 439 C LYS A 30 4.375 -6.382 -6.511 1.00 0.00 C ATOM 440 O LYS A 30 5.307 -6.618 -7.254 1.00 0.00 O ATOM 441 CB LYS A 30 4.353 -7.837 -4.453 1.00 0.00 C ATOM 442 CG LYS A 30 5.294 -8.794 -5.181 1.00 0.00 C ATOM 443 CD LYS A 30 4.535 -10.074 -5.524 1.00 0.00 C ATOM 444 CE LYS A 30 5.005 -10.599 -6.881 1.00 0.00 C ATOM 445 NZ LYS A 30 3.758 -11.000 -7.592 1.00 0.00 N ATOM 0 H LYS A 30 2.862 -6.152 -3.702 1.00 0.00 H new ATOM 0 HA LYS A 30 5.535 -6.031 -4.776 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.555 -7.859 -3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.319 -8.155 -4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.676 -8.328 -6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.156 -9.024 -4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.703 -10.826 -4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.463 -9.878 -5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.546 -9.832 -7.435 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.682 -11.445 -6.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.969 -11.774 -8.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.051 -11.320 -6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.382 -10.186 -8.120 1.00 0.00 H new ATOM 459 N ASP A 31 3.193 -6.082 -6.979 1.00 0.00 N ATOM 460 CA ASP A 31 2.966 -6.027 -8.452 1.00 0.00 C ATOM 461 C ASP A 31 3.462 -4.692 -9.016 1.00 0.00 C ATOM 462 O ASP A 31 4.154 -4.647 -10.013 1.00 0.00 O ATOM 463 CB ASP A 31 1.452 -6.154 -8.625 1.00 0.00 C ATOM 464 CG ASP A 31 1.101 -7.582 -9.051 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.851 -8.482 -8.711 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.089 -7.752 -9.711 1.00 0.00 O ATOM 0 H ASP A 31 2.376 -5.873 -6.406 1.00 0.00 H new ATOM 0 HA ASP A 31 3.504 -6.813 -8.982 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.947 -5.908 -7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.101 -5.444 -9.374 1.00 0.00 H new ATOM 471 N ILE A 32 3.112 -3.604 -8.385 1.00 0.00 N ATOM 472 CA ILE A 32 3.567 -2.270 -8.892 1.00 0.00 C ATOM 473 C ILE A 32 5.019 -2.007 -8.479 1.00 0.00 C ATOM 474 O ILE A 32 5.345 -0.969 -7.936 1.00 0.00 O ATOM 475 CB ILE A 32 2.630 -1.228 -8.267 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.389 -1.549 -6.789 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.295 -1.229 -9.014 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.880 -0.299 -6.071 1.00 0.00 C ATOM 0 H ILE A 32 2.534 -3.577 -7.545 1.00 0.00 H new ATOM 0 HA ILE A 32 3.531 -2.227 -9.981 1.00 0.00 H new ATOM 0 HB ILE A 32 3.094 -0.245 -8.344 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.663 -2.356 -6.695 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.313 -1.896 -6.326 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.629 -0.489 -8.570 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.464 -0.983 -10.062 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.839 -2.216 -8.943 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.709 -0.528 -5.019 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.622 0.495 -6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.946 0.028 -6.528 1.00 0.00 H new ATOM 490 N ARG A 33 5.891 -2.941 -8.747 1.00 0.00 N ATOM 491 CA ARG A 33 7.334 -2.769 -8.395 1.00 0.00 C ATOM 492 C ARG A 33 7.503 -2.043 -7.056 1.00 0.00 C ATOM 493 O ARG A 33 8.233 -1.078 -6.954 1.00 0.00 O ATOM 494 CB ARG A 33 7.927 -1.936 -9.533 1.00 0.00 C ATOM 495 CG ARG A 33 7.291 -0.544 -9.548 1.00 0.00 C ATOM 496 CD ARG A 33 8.174 0.411 -10.356 1.00 0.00 C ATOM 497 NE ARG A 33 7.440 1.707 -10.363 1.00 0.00 N ATOM 498 CZ ARG A 33 7.428 2.461 -9.296 1.00 0.00 C ATOM 499 NH1 ARG A 33 8.064 2.085 -8.220 1.00 0.00 N ATOM 500 NH2 ARG A 33 6.777 3.594 -9.307 1.00 0.00 N ATOM 0 H ARG A 33 5.664 -3.826 -9.200 1.00 0.00 H new ATOM 0 HA ARG A 33 7.832 -3.732 -8.282 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.006 -1.850 -9.408 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.755 -2.434 -10.487 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.294 -0.593 -9.986 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.174 -0.175 -8.529 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.158 0.518 -9.900 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.330 0.041 -11.369 1.00 0.00 H new ATOM 0 HE ARG A 33 6.945 2.007 -11.203 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.572 1.201 -8.211 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.053 2.676 -7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.280 3.888 -10.147 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.766 4.184 -8.475 1.00 0.00 H new ATOM 514 N MET A 34 6.853 -2.508 -6.026 1.00 0.00 N ATOM 515 CA MET A 34 7.000 -1.849 -4.696 1.00 0.00 C ATOM 516 C MET A 34 7.482 -2.874 -3.665 1.00 0.00 C ATOM 517 O MET A 34 7.683 -4.030 -3.979 1.00 0.00 O ATOM 518 CB MET A 34 5.606 -1.331 -4.340 1.00 0.00 C ATOM 519 CG MET A 34 5.267 -0.131 -5.226 1.00 0.00 C ATOM 520 SD MET A 34 5.151 1.358 -4.204 1.00 0.00 S ATOM 521 CE MET A 34 4.596 2.484 -5.506 1.00 0.00 C ATOM 0 H MET A 34 6.228 -3.314 -6.046 1.00 0.00 H new ATOM 0 HA MET A 34 7.729 -1.039 -4.711 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.867 -2.120 -4.479 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.571 -1.043 -3.289 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.033 -0.002 -5.991 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.324 -0.303 -5.745 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.038 3.468 -5.349 1.00 0.00 H new ATOM 0 HE2 MET A 34 4.906 2.098 -6.477 1.00 0.00 H new ATOM 0 HE3 MET A 34 3.509 2.565 -5.478 1.00 0.00 H new ATOM 531 N ASN A 35 7.679 -2.463 -2.442 1.00 0.00 N ATOM 532 CA ASN A 35 8.159 -3.424 -1.406 1.00 0.00 C ATOM 533 C ASN A 35 7.016 -3.821 -0.463 1.00 0.00 C ATOM 534 O ASN A 35 6.492 -2.999 0.262 1.00 0.00 O ATOM 535 CB ASN A 35 9.255 -2.673 -0.647 1.00 0.00 C ATOM 536 CG ASN A 35 8.627 -1.612 0.259 1.00 0.00 C ATOM 537 OD1 ASN A 35 8.352 -1.910 1.500 1.00 0.00 O flip ATOM 538 ND2 ASN A 35 8.382 -0.501 -0.166 1.00 0.00 N flip ATOM 0 H ASN A 35 7.529 -1.508 -2.115 1.00 0.00 H new ATOM 0 HA ASN A 35 8.529 -4.350 -1.846 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.841 -3.372 -0.051 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.941 -2.202 -1.352 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.596 -0.267 -1.135 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.962 0.198 0.446 1.00 0.00 H new ATOM 545 N PRO A 36 6.667 -5.080 -0.505 1.00 0.00 N ATOM 546 CA PRO A 36 5.579 -5.595 0.358 1.00 0.00 C ATOM 547 C PRO A 36 6.092 -5.814 1.781 1.00 0.00 C ATOM 548 O PRO A 36 7.158 -6.363 1.977 1.00 0.00 O ATOM 549 CB PRO A 36 5.217 -6.929 -0.276 1.00 0.00 C ATOM 550 CG PRO A 36 6.447 -7.367 -1.012 1.00 0.00 C ATOM 551 CD PRO A 36 7.242 -6.129 -1.353 1.00 0.00 C ATOM 0 HA PRO A 36 4.733 -4.911 0.428 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.931 -7.659 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.370 -6.825 -0.954 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.039 -8.045 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.178 -7.910 -1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.303 -6.269 -1.147 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.153 -5.878 -2.410 1.00 0.00 H new ATOM 559 N PRO A 37 5.310 -5.383 2.730 1.00 0.00 N ATOM 560 CA PRO A 37 5.691 -5.542 4.146 1.00 0.00 C ATOM 561 C PRO A 37 5.402 -6.969 4.620 1.00 0.00 C ATOM 562 O PRO A 37 4.471 -7.607 4.170 1.00 0.00 O ATOM 563 CB PRO A 37 4.802 -4.540 4.872 1.00 0.00 C ATOM 564 CG PRO A 37 3.608 -4.354 3.986 1.00 0.00 C ATOM 565 CD PRO A 37 4.017 -4.709 2.576 1.00 0.00 C ATOM 0 HA PRO A 37 6.752 -5.371 4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.509 -4.913 5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.323 -3.596 5.033 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.785 -4.989 4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.255 -3.324 4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.283 -5.361 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.104 -3.820 1.952 1.00 0.00 H new ATOM 573 N ALA A 38 6.195 -7.473 5.526 1.00 0.00 N ATOM 574 CA ALA A 38 5.967 -8.857 6.029 1.00 0.00 C ATOM 575 C ALA A 38 5.253 -8.816 7.384 1.00 0.00 C ATOM 576 O ALA A 38 5.119 -9.817 8.058 1.00 0.00 O ATOM 577 CB ALA A 38 7.365 -9.458 6.182 1.00 0.00 C ATOM 0 H ALA A 38 6.990 -6.986 5.939 1.00 0.00 H new ATOM 0 HA ALA A 38 5.341 -9.443 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.283 -10.481 6.550 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.868 -9.459 5.215 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.941 -8.863 6.890 1.00 0.00 H new ATOM 583 N ASP A 39 4.794 -7.661 7.786 1.00 0.00 N ATOM 584 CA ASP A 39 4.090 -7.554 9.097 1.00 0.00 C ATOM 585 C ASP A 39 2.660 -8.079 8.970 1.00 0.00 C ATOM 586 O ASP A 39 1.948 -8.214 9.946 1.00 0.00 O ATOM 587 CB ASP A 39 4.087 -6.058 9.419 1.00 0.00 C ATOM 588 CG ASP A 39 4.917 -5.804 10.679 1.00 0.00 C ATOM 589 OD1 ASP A 39 5.071 -6.729 11.459 1.00 0.00 O ATOM 590 OD2 ASP A 39 5.384 -4.689 10.843 1.00 0.00 O ATOM 0 H ASP A 39 4.876 -6.788 7.264 1.00 0.00 H new ATOM 0 HA ASP A 39 4.574 -8.139 9.879 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.497 -5.494 8.581 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.065 -5.710 9.568 1.00 0.00 H new ATOM 595 N LYS A 40 2.232 -8.377 7.775 1.00 0.00 N ATOM 596 CA LYS A 40 0.847 -8.893 7.585 1.00 0.00 C ATOM 597 C LYS A 40 0.874 -10.221 6.822 1.00 0.00 C ATOM 598 O LYS A 40 0.311 -11.207 7.255 1.00 0.00 O ATOM 599 CB LYS A 40 0.137 -7.816 6.766 1.00 0.00 C ATOM 600 CG LYS A 40 0.269 -6.468 7.476 1.00 0.00 C ATOM 601 CD LYS A 40 -0.530 -6.501 8.780 1.00 0.00 C ATOM 602 CE LYS A 40 0.268 -5.810 9.887 1.00 0.00 C ATOM 603 NZ LYS A 40 -0.666 -4.799 10.455 1.00 0.00 N ATOM 0 H LYS A 40 2.782 -8.286 6.921 1.00 0.00 H new ATOM 0 HA LYS A 40 0.343 -9.085 8.532 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.571 -7.758 5.768 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.915 -8.073 6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.318 -6.255 7.684 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.097 -5.668 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.489 -6.002 8.643 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.744 -7.532 9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.589 -6.523 10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.168 -5.339 9.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.192 -4.281 11.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.949 -4.131 9.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.510 -5.278 10.830 1.00 0.00 H new ATOM 617 N CYS A 41 1.519 -10.250 5.689 1.00 0.00 N ATOM 618 CA CYS A 41 1.579 -11.511 4.895 1.00 0.00 C ATOM 619 C CYS A 41 2.892 -11.580 4.107 1.00 0.00 C ATOM 620 O CYS A 41 3.170 -10.721 3.293 1.00 0.00 O ATOM 621 CB CYS A 41 0.385 -11.429 3.943 1.00 0.00 C ATOM 622 SG CYS A 41 0.479 -9.892 2.991 1.00 0.00 S ATOM 0 H CYS A 41 2.008 -9.455 5.278 1.00 0.00 H new ATOM 0 HA CYS A 41 1.542 -12.400 5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.383 -12.287 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.547 -11.464 4.507 1.00 0.00 H new ATOM 627 N PRO A 42 3.655 -12.605 4.376 1.00 0.00 N ATOM 628 CA PRO A 42 4.953 -12.790 3.681 1.00 0.00 C ATOM 629 C PRO A 42 4.725 -13.235 2.233 1.00 0.00 C ATOM 630 O PRO A 42 5.207 -12.621 1.303 1.00 0.00 O ATOM 631 CB PRO A 42 5.638 -13.890 4.486 1.00 0.00 C ATOM 632 CG PRO A 42 4.524 -14.647 5.137 1.00 0.00 C ATOM 633 CD PRO A 42 3.389 -13.676 5.342 1.00 0.00 C ATOM 0 HA PRO A 42 5.545 -11.876 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.232 -14.539 3.842 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.317 -13.471 5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.208 -15.482 4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.848 -15.067 6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.423 -14.147 5.159 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.369 -13.296 6.363 1.00 0.00 H new TER 641 PRO A 42