USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ 140:sc= 0.0665 (180deg=0) USER MOD Single : A 5 SER OG : rot -57:sc= 0.207 USER MOD Single : A 6 SER OG : rot 74:sc= 0.952 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= -0.0884 (180deg=-0.73) USER MOD Single : A 16 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.329 X(o=-0.33,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.17! C(o=-3.2!,f=-6!) USER MOD Single : A 32 SER OG : rot -23:sc= 0.1 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.483 8.661 -3.875 1.00 0.00 N ATOM 2 CA ALA A 1 25.155 8.031 -4.121 1.00 0.00 C ATOM 3 C ALA A 1 25.348 6.551 -4.465 1.00 0.00 C ATOM 4 O ALA A 1 26.365 6.170 -5.010 1.00 0.00 O ATOM 5 CB ALA A 1 24.464 8.740 -5.288 1.00 0.00 C ATOM 0 H1 ALA A 1 26.499 9.613 -4.294 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.650 8.730 -2.851 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.229 8.080 -4.309 1.00 0.00 H new ATOM 0 HA ALA A 1 24.539 8.118 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.492 8.280 -5.469 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.327 9.793 -5.044 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.080 8.652 -6.183 1.00 0.00 H new ATOM 13 N PRO A 2 24.359 5.760 -4.134 1.00 0.00 N ATOM 14 CA PRO A 2 24.382 4.309 -4.393 1.00 0.00 C ATOM 15 C PRO A 2 24.086 4.025 -5.869 1.00 0.00 C ATOM 16 O PRO A 2 23.614 4.879 -6.593 1.00 0.00 O ATOM 17 CB PRO A 2 23.267 3.761 -3.498 1.00 0.00 C ATOM 18 CG PRO A 2 22.307 4.943 -3.222 1.00 0.00 C ATOM 19 CD PRO A 2 23.128 6.241 -3.473 1.00 0.00 C ATOM 0 HA PRO A 2 25.350 3.853 -4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 2 22.742 2.941 -3.989 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.675 3.366 -2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 2 21.438 4.900 -3.879 1.00 0.00 H new ATOM 0 HG3 PRO A 2 21.935 4.910 -2.198 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.583 6.943 -4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 2 23.351 6.759 -2.540 1.00 0.00 H new ATOM 27 N ASP A 3 24.360 2.831 -6.319 1.00 0.00 N ATOM 28 CA ASP A 3 24.095 2.494 -7.746 1.00 0.00 C ATOM 29 C ASP A 3 22.680 1.939 -7.886 1.00 0.00 C ATOM 30 O ASP A 3 22.021 1.627 -6.914 1.00 0.00 O ATOM 31 CB ASP A 3 25.102 1.447 -8.220 1.00 0.00 C ATOM 32 CG ASP A 3 24.927 1.211 -9.721 1.00 0.00 C ATOM 33 OD1 ASP A 3 24.777 2.185 -10.441 1.00 0.00 O ATOM 34 OD2 ASP A 3 24.945 0.060 -10.126 1.00 0.00 O ATOM 0 H ASP A 3 24.756 2.075 -5.760 1.00 0.00 H new ATOM 0 HA ASP A 3 24.194 3.393 -8.354 1.00 0.00 H new ATOM 0 HB2 ASP A 3 26.117 1.783 -8.010 1.00 0.00 H new ATOM 0 HB3 ASP A 3 24.956 0.514 -7.675 1.00 0.00 H new ATOM 39 N VAL A 4 22.208 1.815 -9.094 1.00 0.00 N ATOM 40 CA VAL A 4 20.840 1.285 -9.313 1.00 0.00 C ATOM 41 C VAL A 4 20.918 -0.228 -9.539 1.00 0.00 C ATOM 42 O VAL A 4 19.916 -0.916 -9.547 1.00 0.00 O ATOM 43 CB VAL A 4 20.240 1.980 -10.539 1.00 0.00 C ATOM 44 CG1 VAL A 4 19.124 1.125 -11.132 1.00 0.00 C ATOM 45 CG2 VAL A 4 19.671 3.337 -10.123 1.00 0.00 C ATOM 0 H VAL A 4 22.717 2.061 -9.943 1.00 0.00 H new ATOM 0 HA VAL A 4 20.209 1.477 -8.445 1.00 0.00 H new ATOM 0 HB VAL A 4 21.020 2.119 -11.288 1.00 0.00 H new ATOM 0 HG11 VAL A 4 18.704 1.628 -12.003 1.00 0.00 H new ATOM 0 HG12 VAL A 4 19.527 0.157 -11.431 1.00 0.00 H new ATOM 0 HG13 VAL A 4 18.343 0.978 -10.386 1.00 0.00 H new ATOM 0 HG21 VAL A 4 19.243 3.834 -10.993 1.00 0.00 H new ATOM 0 HG22 VAL A 4 18.896 3.191 -9.371 1.00 0.00 H new ATOM 0 HG23 VAL A 4 20.468 3.954 -9.708 1.00 0.00 H new ATOM 55 N SER A 5 22.099 -0.751 -9.720 1.00 0.00 N ATOM 56 CA SER A 5 22.234 -2.218 -9.942 1.00 0.00 C ATOM 57 C SER A 5 22.366 -2.923 -8.592 1.00 0.00 C ATOM 58 O SER A 5 23.143 -3.844 -8.435 1.00 0.00 O ATOM 59 CB SER A 5 23.477 -2.495 -10.788 1.00 0.00 C ATOM 60 OG SER A 5 23.445 -3.841 -11.244 1.00 0.00 O ATOM 0 H SER A 5 22.974 -0.228 -9.724 1.00 0.00 H new ATOM 0 HA SER A 5 21.353 -2.591 -10.464 1.00 0.00 H new ATOM 0 HB2 SER A 5 23.513 -1.812 -11.637 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.378 -2.320 -10.200 1.00 0.00 H new ATOM 0 HG SER A 5 23.376 -4.445 -10.475 1.00 0.00 H new ATOM 66 N SER A 6 21.603 -2.497 -7.621 1.00 0.00 N ATOM 67 CA SER A 6 21.662 -3.128 -6.275 1.00 0.00 C ATOM 68 C SER A 6 21.099 -2.156 -5.238 1.00 0.00 C ATOM 69 O SER A 6 21.613 -2.031 -4.145 1.00 0.00 O ATOM 70 CB SER A 6 23.110 -3.468 -5.919 1.00 0.00 C ATOM 71 OG SER A 6 23.385 -4.809 -6.302 1.00 0.00 O ATOM 0 H SER A 6 20.935 -1.731 -7.706 1.00 0.00 H new ATOM 0 HA SER A 6 21.072 -4.045 -6.282 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.791 -2.785 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 6 23.273 -3.343 -4.848 1.00 0.00 H new ATOM 0 HG SER A 6 23.475 -4.859 -7.277 1.00 0.00 H new ATOM 77 N ALA A 7 20.044 -1.467 -5.574 1.00 0.00 N ATOM 78 CA ALA A 7 19.444 -0.502 -4.610 1.00 0.00 C ATOM 79 C ALA A 7 17.944 -0.383 -4.875 1.00 0.00 C ATOM 80 O ALA A 7 17.317 0.601 -4.535 1.00 0.00 O ATOM 81 CB ALA A 7 20.104 0.868 -4.779 1.00 0.00 C ATOM 0 H ALA A 7 19.571 -1.530 -6.475 1.00 0.00 H new ATOM 0 HA ALA A 7 19.606 -0.858 -3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 7 19.664 1.573 -4.074 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.174 0.783 -4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.945 1.226 -5.796 1.00 0.00 H new ATOM 87 N LEU A 8 17.364 -1.381 -5.479 1.00 0.00 N ATOM 88 CA LEU A 8 15.902 -1.333 -5.768 1.00 0.00 C ATOM 89 C LEU A 8 15.188 -2.410 -4.949 1.00 0.00 C ATOM 90 O LEU A 8 13.978 -2.419 -4.837 1.00 0.00 O ATOM 91 CB LEU A 8 15.668 -1.586 -7.259 1.00 0.00 C ATOM 92 CG LEU A 8 15.899 -0.291 -8.039 1.00 0.00 C ATOM 93 CD1 LEU A 8 14.942 0.789 -7.532 1.00 0.00 C ATOM 94 CD2 LEU A 8 17.343 0.173 -7.838 1.00 0.00 C ATOM 0 H LEU A 8 17.839 -2.230 -5.786 1.00 0.00 H new ATOM 0 HA LEU A 8 15.509 -0.352 -5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.343 -2.364 -7.617 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.652 -1.945 -7.423 1.00 0.00 H new ATOM 0 HG LEU A 8 15.717 -0.468 -9.099 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.107 1.712 -8.088 1.00 0.00 H new ATOM 0 HD12 LEU A 8 13.913 0.459 -7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.123 0.967 -6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.509 1.096 -8.393 1.00 0.00 H new ATOM 0 HD22 LEU A 8 17.524 0.350 -6.778 1.00 0.00 H new ATOM 0 HD23 LEU A 8 18.026 -0.596 -8.199 1.00 0.00 H new ATOM 106 N ASP A 9 15.928 -3.319 -4.376 1.00 0.00 N ATOM 107 CA ASP A 9 15.298 -4.394 -3.564 1.00 0.00 C ATOM 108 C ASP A 9 14.725 -3.791 -2.282 1.00 0.00 C ATOM 109 O ASP A 9 13.840 -4.346 -1.662 1.00 0.00 O ATOM 110 CB ASP A 9 16.360 -5.430 -3.208 1.00 0.00 C ATOM 111 CG ASP A 9 15.708 -6.605 -2.475 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.742 -7.139 -2.995 1.00 0.00 O ATOM 113 OD2 ASP A 9 16.186 -6.950 -1.407 1.00 0.00 O ATOM 0 H ASP A 9 16.945 -3.362 -4.436 1.00 0.00 H new ATOM 0 HA ASP A 9 14.496 -4.866 -4.131 1.00 0.00 H new ATOM 0 HB2 ASP A 9 16.856 -5.783 -4.112 1.00 0.00 H new ATOM 0 HB3 ASP A 9 17.127 -4.978 -2.580 1.00 0.00 H new ATOM 118 N LYS A 10 15.224 -2.655 -1.884 1.00 0.00 N ATOM 119 CA LYS A 10 14.714 -2.007 -0.647 1.00 0.00 C ATOM 120 C LYS A 10 13.334 -1.419 -0.925 1.00 0.00 C ATOM 121 O LYS A 10 12.349 -1.795 -0.322 1.00 0.00 O ATOM 122 CB LYS A 10 15.665 -0.883 -0.240 1.00 0.00 C ATOM 123 CG LYS A 10 16.578 -1.366 0.888 1.00 0.00 C ATOM 124 CD LYS A 10 16.343 -0.513 2.136 1.00 0.00 C ATOM 125 CE LYS A 10 16.738 -1.310 3.381 1.00 0.00 C ATOM 126 NZ LYS A 10 15.516 -1.639 4.168 1.00 0.00 N ATOM 0 H LYS A 10 15.966 -2.146 -2.365 1.00 0.00 H new ATOM 0 HA LYS A 10 14.649 -2.742 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.263 -0.571 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.096 -0.012 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.378 -2.415 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.621 -1.299 0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.928 0.405 2.078 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.295 -0.219 2.197 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.254 -2.225 3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.432 -0.732 3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.784 -2.181 5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.041 -0.760 4.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.869 -2.207 3.584 1.00 0.00 H new ATOM 140 N LEU A 11 13.260 -0.493 -1.838 1.00 0.00 N ATOM 141 CA LEU A 11 11.955 0.130 -2.169 1.00 0.00 C ATOM 142 C LEU A 11 10.941 -0.954 -2.540 1.00 0.00 C ATOM 143 O LEU A 11 9.818 -0.945 -2.079 1.00 0.00 O ATOM 144 CB LEU A 11 12.150 1.080 -3.346 1.00 0.00 C ATOM 145 CG LEU A 11 10.812 1.692 -3.737 1.00 0.00 C ATOM 146 CD1 LEU A 11 10.890 3.209 -3.577 1.00 0.00 C ATOM 147 CD2 LEU A 11 10.510 1.343 -5.194 1.00 0.00 C ATOM 0 H LEU A 11 14.055 -0.140 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 11 11.579 0.681 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.856 1.866 -3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.577 0.543 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 11 10.021 1.300 -3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.935 3.654 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.116 3.454 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.675 3.603 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.553 1.778 -5.481 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.297 1.742 -5.834 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.465 0.260 -5.307 1.00 0.00 H new ATOM 159 N LYS A 12 11.323 -1.892 -3.363 1.00 0.00 N ATOM 160 CA LYS A 12 10.368 -2.969 -3.741 1.00 0.00 C ATOM 161 C LYS A 12 9.801 -3.591 -2.467 1.00 0.00 C ATOM 162 O LYS A 12 8.658 -3.998 -2.414 1.00 0.00 O ATOM 163 CB LYS A 12 11.097 -4.039 -4.555 1.00 0.00 C ATOM 164 CG LYS A 12 10.111 -5.140 -4.953 1.00 0.00 C ATOM 165 CD LYS A 12 9.715 -4.965 -6.421 1.00 0.00 C ATOM 166 CE LYS A 12 10.811 -5.545 -7.318 1.00 0.00 C ATOM 167 NZ LYS A 12 11.561 -4.433 -7.967 1.00 0.00 N ATOM 0 H LYS A 12 12.248 -1.958 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 12 9.559 -2.554 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.540 -3.594 -5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.914 -4.462 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.563 -6.120 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.226 -5.096 -4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.767 -5.467 -6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.568 -3.909 -6.646 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.490 -6.161 -6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.371 -6.192 -8.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.873 -4.731 -8.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.943 -3.601 -8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.391 -4.191 -7.389 1.00 0.00 H new ATOM 181 N GLU A 13 10.595 -3.657 -1.434 1.00 0.00 N ATOM 182 CA GLU A 13 10.110 -4.239 -0.154 1.00 0.00 C ATOM 183 C GLU A 13 9.195 -3.227 0.539 1.00 0.00 C ATOM 184 O GLU A 13 8.253 -3.587 1.217 1.00 0.00 O ATOM 185 CB GLU A 13 11.304 -4.551 0.750 1.00 0.00 C ATOM 186 CG GLU A 13 11.326 -6.047 1.070 1.00 0.00 C ATOM 187 CD GLU A 13 9.947 -6.483 1.570 1.00 0.00 C ATOM 188 OE1 GLU A 13 9.674 -6.283 2.742 1.00 0.00 O ATOM 189 OE2 GLU A 13 9.189 -7.009 0.772 1.00 0.00 O ATOM 0 H GLU A 13 11.562 -3.331 -1.423 1.00 0.00 H new ATOM 0 HA GLU A 13 9.559 -5.158 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.232 -4.260 0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.237 -3.972 1.671 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.599 -6.616 0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 13 12.082 -6.257 1.827 1.00 0.00 H new ATOM 196 N PHE A 14 9.468 -1.959 0.376 1.00 0.00 N ATOM 197 CA PHE A 14 8.621 -0.921 1.025 1.00 0.00 C ATOM 198 C PHE A 14 7.201 -0.980 0.459 1.00 0.00 C ATOM 199 O PHE A 14 6.230 -0.861 1.179 1.00 0.00 O ATOM 200 CB PHE A 14 9.215 0.463 0.763 1.00 0.00 C ATOM 201 CG PHE A 14 8.373 1.510 1.452 1.00 0.00 C ATOM 202 CD1 PHE A 14 8.594 1.809 2.802 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.371 2.182 0.741 1.00 0.00 C ATOM 204 CE1 PHE A 14 7.814 2.780 3.440 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.591 3.153 1.380 1.00 0.00 C ATOM 206 CZ PHE A 14 6.812 3.452 2.729 1.00 0.00 C ATOM 0 H PHE A 14 10.243 -1.599 -0.180 1.00 0.00 H new ATOM 0 HA PHE A 14 8.589 -1.107 2.099 1.00 0.00 H new ATOM 0 HB2 PHE A 14 10.240 0.506 1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.252 0.658 -0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.366 1.290 3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.200 1.951 -0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.985 3.011 4.481 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.818 3.672 0.832 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.210 4.201 3.222 1.00 0.00 H new ATOM 216 N GLY A 15 7.072 -1.166 -0.825 1.00 0.00 N ATOM 217 CA GLY A 15 5.714 -1.237 -1.435 1.00 0.00 C ATOM 218 C GLY A 15 5.169 -2.657 -1.285 1.00 0.00 C ATOM 219 O GLY A 15 4.118 -2.991 -1.796 1.00 0.00 O ATOM 0 H GLY A 15 7.848 -1.272 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.046 -0.525 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.761 -0.962 -2.489 1.00 0.00 H new ATOM 223 N ASN A 16 5.887 -3.498 -0.596 1.00 0.00 N ATOM 224 CA ASN A 16 5.441 -4.896 -0.409 1.00 0.00 C ATOM 225 C ASN A 16 4.807 -5.061 0.976 1.00 0.00 C ATOM 226 O ASN A 16 3.662 -5.442 1.105 1.00 0.00 O ATOM 227 CB ASN A 16 6.660 -5.806 -0.526 1.00 0.00 C ATOM 228 CG ASN A 16 6.207 -7.245 -0.779 1.00 0.00 C ATOM 229 OD1 ASN A 16 5.171 -7.661 -0.300 1.00 0.00 O ATOM 230 ND2 ASN A 16 6.945 -8.028 -1.517 1.00 0.00 N ATOM 0 H ASN A 16 6.775 -3.268 -0.150 1.00 0.00 H new ATOM 0 HA ASN A 16 4.700 -5.156 -1.165 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.301 -5.468 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.252 -5.756 0.388 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.652 -8.989 -1.692 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.815 -7.679 -1.919 1.00 0.00 H new ATOM 237 N THR A 17 5.551 -4.783 2.012 1.00 0.00 N ATOM 238 CA THR A 17 5.010 -4.926 3.394 1.00 0.00 C ATOM 239 C THR A 17 3.789 -4.004 3.577 1.00 0.00 C ATOM 240 O THR A 17 2.879 -4.025 2.774 1.00 0.00 O ATOM 241 CB THR A 17 6.127 -4.582 4.389 1.00 0.00 C ATOM 242 OG1 THR A 17 5.682 -4.825 5.716 1.00 0.00 O ATOM 243 CG2 THR A 17 6.530 -3.113 4.231 1.00 0.00 C ATOM 0 H THR A 17 6.517 -4.461 1.960 1.00 0.00 H new ATOM 0 HA THR A 17 4.678 -5.949 3.572 1.00 0.00 H new ATOM 0 HB THR A 17 6.994 -5.211 4.185 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.399 -4.606 6.347 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.323 -2.875 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.887 -2.941 3.216 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.667 -2.476 4.425 1.00 0.00 H new ATOM 251 N LEU A 18 3.759 -3.221 4.632 1.00 0.00 N ATOM 252 CA LEU A 18 2.609 -2.301 4.908 1.00 0.00 C ATOM 253 C LEU A 18 1.853 -1.934 3.624 1.00 0.00 C ATOM 254 O LEU A 18 0.647 -1.910 3.611 1.00 0.00 O ATOM 255 CB LEU A 18 3.148 -1.026 5.562 1.00 0.00 C ATOM 256 CG LEU A 18 2.068 0.059 5.561 1.00 0.00 C ATOM 257 CD1 LEU A 18 2.336 1.048 6.697 1.00 0.00 C ATOM 258 CD2 LEU A 18 2.095 0.802 4.223 1.00 0.00 C ATOM 0 H LEU A 18 4.503 -3.182 5.329 1.00 0.00 H new ATOM 0 HA LEU A 18 1.910 -2.812 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.463 -1.237 6.584 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.028 -0.675 5.023 1.00 0.00 H new ATOM 0 HG LEU A 18 1.090 -0.401 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.567 1.820 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.319 0.520 7.651 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.313 1.509 6.555 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.327 1.575 4.221 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.073 1.262 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.905 0.099 3.412 1.00 0.00 H new ATOM 270 N GLU A 19 2.539 -1.641 2.554 1.00 0.00 N ATOM 271 CA GLU A 19 1.825 -1.271 1.292 1.00 0.00 C ATOM 272 C GLU A 19 0.720 -2.287 0.991 1.00 0.00 C ATOM 273 O GLU A 19 -0.452 -1.976 1.047 1.00 0.00 O ATOM 274 CB GLU A 19 2.815 -1.245 0.128 1.00 0.00 C ATOM 275 CG GLU A 19 2.367 -0.200 -0.895 1.00 0.00 C ATOM 276 CD GLU A 19 3.110 -0.421 -2.214 1.00 0.00 C ATOM 277 OE1 GLU A 19 2.798 -1.385 -2.893 1.00 0.00 O ATOM 278 OE2 GLU A 19 3.979 0.377 -2.522 1.00 0.00 O ATOM 0 H GLU A 19 3.557 -1.641 2.495 1.00 0.00 H new ATOM 0 HA GLU A 19 1.380 -0.284 1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.815 -1.009 0.492 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.870 -2.228 -0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.291 -0.272 -1.056 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.567 0.803 -0.517 1.00 0.00 H new ATOM 285 N ASP A 20 1.080 -3.494 0.663 1.00 0.00 N ATOM 286 CA ASP A 20 0.041 -4.520 0.355 1.00 0.00 C ATOM 287 C ASP A 20 -1.041 -4.477 1.435 1.00 0.00 C ATOM 288 O ASP A 20 -2.184 -4.815 1.203 1.00 0.00 O ATOM 289 CB ASP A 20 0.681 -5.909 0.329 1.00 0.00 C ATOM 290 CG ASP A 20 0.234 -6.654 -0.930 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.121 -5.993 -1.891 1.00 0.00 O ATOM 292 OD2 ASP A 20 0.255 -7.874 -0.911 1.00 0.00 O ATOM 0 H ASP A 20 2.045 -3.817 0.594 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.402 -4.311 -0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.767 -5.821 0.346 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.393 -6.470 1.218 1.00 0.00 H new ATOM 297 N LYS A 21 -0.682 -4.057 2.615 1.00 0.00 N ATOM 298 CA LYS A 21 -1.678 -3.981 3.723 1.00 0.00 C ATOM 299 C LYS A 21 -2.654 -2.837 3.445 1.00 0.00 C ATOM 300 O LYS A 21 -3.854 -2.980 3.572 1.00 0.00 O ATOM 301 CB LYS A 21 -0.950 -3.729 5.050 1.00 0.00 C ATOM 302 CG LYS A 21 -1.908 -3.987 6.214 1.00 0.00 C ATOM 303 CD LYS A 21 -1.215 -3.637 7.533 1.00 0.00 C ATOM 304 CE LYS A 21 -2.013 -2.551 8.257 1.00 0.00 C ATOM 305 NZ LYS A 21 -1.073 -1.592 8.903 1.00 0.00 N ATOM 0 H LYS A 21 0.262 -3.761 2.862 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.227 -4.920 3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.080 -4.381 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.584 -2.703 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.811 -3.388 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.217 -5.032 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.136 -4.524 8.161 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.200 -3.290 7.342 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.657 -2.026 7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.663 -3.001 9.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.615 -0.853 9.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.476 -2.099 9.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.471 -1.154 8.177 1.00 0.00 H new ATOM 319 N ALA A 22 -2.142 -1.707 3.053 1.00 0.00 N ATOM 320 CA ALA A 22 -3.016 -0.545 2.746 1.00 0.00 C ATOM 321 C ALA A 22 -4.078 -0.986 1.746 1.00 0.00 C ATOM 322 O ALA A 22 -5.249 -0.694 1.893 1.00 0.00 O ATOM 323 CB ALA A 22 -2.166 0.575 2.141 1.00 0.00 C ATOM 0 H ALA A 22 -1.144 -1.537 2.931 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.496 -0.180 3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.801 1.431 1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.397 0.873 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.694 0.219 1.225 1.00 0.00 H new ATOM 329 N TRP A 23 -3.678 -1.704 0.737 1.00 0.00 N ATOM 330 CA TRP A 23 -4.640 -2.187 -0.264 1.00 0.00 C ATOM 331 C TRP A 23 -5.534 -3.237 0.392 1.00 0.00 C ATOM 332 O TRP A 23 -6.700 -3.367 0.075 1.00 0.00 O ATOM 333 CB TRP A 23 -3.846 -2.811 -1.399 1.00 0.00 C ATOM 334 CG TRP A 23 -3.902 -1.924 -2.592 1.00 0.00 C ATOM 335 CD1 TRP A 23 -2.995 -0.969 -2.897 1.00 0.00 C ATOM 336 CD2 TRP A 23 -4.902 -1.890 -3.639 1.00 0.00 C ATOM 337 NE1 TRP A 23 -3.379 -0.352 -4.076 1.00 0.00 N ATOM 338 CE2 TRP A 23 -4.552 -0.888 -4.571 1.00 0.00 C ATOM 339 CE3 TRP A 23 -6.067 -2.632 -3.861 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -5.340 -0.632 -5.694 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -6.866 -2.380 -4.988 1.00 0.00 C ATOM 342 CH2 TRP A 23 -6.503 -1.381 -5.904 1.00 0.00 C ATOM 0 H TRP A 23 -2.709 -1.976 0.569 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.262 -1.378 -0.646 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.811 -2.961 -1.093 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.252 -3.793 -1.644 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.116 -0.727 -2.317 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.860 0.404 -4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.354 -3.403 -3.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.054 0.138 -6.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.764 -2.958 -5.150 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.120 -1.191 -6.770 1.00 0.00 H new ATOM 353 N GLU A 24 -4.992 -3.978 1.320 1.00 0.00 N ATOM 354 CA GLU A 24 -5.793 -5.011 2.019 1.00 0.00 C ATOM 355 C GLU A 24 -6.884 -4.319 2.834 1.00 0.00 C ATOM 356 O GLU A 24 -7.906 -4.896 3.148 1.00 0.00 O ATOM 357 CB GLU A 24 -4.882 -5.801 2.953 1.00 0.00 C ATOM 358 CG GLU A 24 -5.672 -6.940 3.601 1.00 0.00 C ATOM 359 CD GLU A 24 -4.820 -8.210 3.611 1.00 0.00 C ATOM 360 OE1 GLU A 24 -3.813 -8.220 4.301 1.00 0.00 O ATOM 361 OE2 GLU A 24 -5.188 -9.152 2.930 1.00 0.00 O ATOM 0 H GLU A 24 -4.021 -3.908 1.623 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.247 -5.689 1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.035 -6.203 2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.475 -5.144 3.722 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.952 -6.669 4.619 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.597 -7.114 3.051 1.00 0.00 H new ATOM 368 N VAL A 25 -6.669 -3.077 3.176 1.00 0.00 N ATOM 369 CA VAL A 25 -7.676 -2.329 3.966 1.00 0.00 C ATOM 370 C VAL A 25 -8.791 -1.855 3.034 1.00 0.00 C ATOM 371 O VAL A 25 -9.912 -1.637 3.448 1.00 0.00 O ATOM 372 CB VAL A 25 -6.986 -1.131 4.625 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.019 -0.069 4.998 1.00 0.00 C ATOM 374 CG2 VAL A 25 -6.259 -1.596 5.889 1.00 0.00 C ATOM 0 H VAL A 25 -5.830 -2.548 2.937 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.110 -2.965 4.737 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.271 -0.702 3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.517 0.778 5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.536 0.267 4.099 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.741 -0.493 5.695 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.767 -0.745 6.360 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.978 -2.029 6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.513 -2.346 5.625 1.00 0.00 H new ATOM 384 N ILE A 26 -8.493 -1.697 1.776 1.00 0.00 N ATOM 385 CA ILE A 26 -9.537 -1.249 0.820 1.00 0.00 C ATOM 386 C ILE A 26 -10.653 -2.290 0.784 1.00 0.00 C ATOM 387 O ILE A 26 -11.760 -2.018 0.368 1.00 0.00 O ATOM 388 CB ILE A 26 -8.925 -1.111 -0.569 1.00 0.00 C ATOM 389 CG1 ILE A 26 -7.824 -0.057 -0.526 1.00 0.00 C ATOM 390 CG2 ILE A 26 -10.003 -0.684 -1.566 1.00 0.00 C ATOM 391 CD1 ILE A 26 -6.929 -0.214 -1.754 1.00 0.00 C ATOM 0 H ILE A 26 -7.571 -1.859 1.370 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.940 -0.286 1.134 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.507 -2.068 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.261 0.941 -0.505 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.235 -0.166 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.563 -0.586 -2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.793 -1.435 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.423 0.274 -1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.140 0.538 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.483 -1.209 -1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.525 -0.083 -2.657 1.00 0.00 H new ATOM 403 N ASN A 27 -10.363 -3.486 1.215 1.00 0.00 N ATOM 404 CA ASN A 27 -11.401 -4.556 1.211 1.00 0.00 C ATOM 405 C ASN A 27 -12.180 -4.522 2.527 1.00 0.00 C ATOM 406 O ASN A 27 -13.291 -5.007 2.613 1.00 0.00 O ATOM 407 CB ASN A 27 -10.727 -5.921 1.052 1.00 0.00 C ATOM 408 CG ASN A 27 -11.763 -6.954 0.605 1.00 0.00 C ATOM 409 OD1 ASN A 27 -11.827 -7.304 -0.557 1.00 0.00 O ATOM 410 ND2 ASN A 27 -12.584 -7.459 1.484 1.00 0.00 N ATOM 0 H ASN A 27 -9.450 -3.770 1.571 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.087 -4.390 0.381 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.922 -5.858 0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.276 -6.228 1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -13.279 -8.147 1.196 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -12.531 -7.165 2.459 1.00 0.00 H new ATOM 417 N ARG A 28 -11.616 -3.944 3.553 1.00 0.00 N ATOM 418 CA ARG A 28 -12.339 -3.876 4.854 1.00 0.00 C ATOM 419 C ARG A 28 -13.125 -2.567 4.914 1.00 0.00 C ATOM 420 O ARG A 28 -14.023 -2.399 5.714 1.00 0.00 O ATOM 421 CB ARG A 28 -11.337 -3.925 6.012 1.00 0.00 C ATOM 422 CG ARG A 28 -10.555 -2.606 6.083 1.00 0.00 C ATOM 423 CD ARG A 28 -10.686 -2.006 7.487 1.00 0.00 C ATOM 424 NE ARG A 28 -12.114 -1.697 7.755 1.00 0.00 N ATOM 425 CZ ARG A 28 -12.438 -0.624 8.424 1.00 0.00 C ATOM 426 NH1 ARG A 28 -11.915 -0.405 9.599 1.00 0.00 N ATOM 427 NH2 ARG A 28 -13.284 0.230 7.916 1.00 0.00 N ATOM 0 H ARG A 28 -10.689 -3.518 3.546 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.019 -4.724 4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.862 -4.097 6.952 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.649 -4.759 5.874 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.505 -2.781 5.848 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.936 -1.905 5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.307 -2.706 8.231 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.085 -1.100 7.566 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.843 -2.325 7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.253 -1.072 9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.168 0.433 10.122 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.692 0.059 6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.538 1.069 8.438 1.00 0.00 H new ATOM 441 N ILE A 29 -12.778 -1.638 4.069 1.00 0.00 N ATOM 442 CA ILE A 29 -13.479 -0.327 4.055 1.00 0.00 C ATOM 443 C ILE A 29 -14.398 -0.254 2.837 1.00 0.00 C ATOM 444 O ILE A 29 -15.447 0.359 2.867 1.00 0.00 O ATOM 445 CB ILE A 29 -12.431 0.780 3.963 1.00 0.00 C ATOM 446 CG1 ILE A 29 -11.729 0.923 5.314 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.104 2.103 3.597 1.00 0.00 C ATOM 448 CD1 ILE A 29 -10.390 1.637 5.122 1.00 0.00 C ATOM 0 H ILE A 29 -12.031 -1.733 3.381 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.073 -0.210 4.961 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.702 0.524 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.357 1.486 6.004 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.569 -0.059 5.758 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.351 2.889 3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.606 2.002 2.635 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.836 2.363 4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.890 1.739 6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.762 1.056 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.563 2.626 4.697 1.00 0.00 H new ATOM 460 N LYS A 30 -13.998 -0.867 1.761 1.00 0.00 N ATOM 461 CA LYS A 30 -14.828 -0.832 0.524 1.00 0.00 C ATOM 462 C LYS A 30 -16.090 -1.671 0.721 1.00 0.00 C ATOM 463 O LYS A 30 -17.141 -1.352 0.200 1.00 0.00 O ATOM 464 CB LYS A 30 -14.024 -1.391 -0.652 1.00 0.00 C ATOM 465 CG LYS A 30 -14.877 -1.345 -1.921 1.00 0.00 C ATOM 466 CD LYS A 30 -14.762 -2.678 -2.663 1.00 0.00 C ATOM 467 CE LYS A 30 -15.423 -2.557 -4.037 1.00 0.00 C ATOM 468 NZ LYS A 30 -15.190 -3.808 -4.812 1.00 0.00 N ATOM 0 H LYS A 30 -13.128 -1.394 1.683 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.110 0.200 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.113 -0.810 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.719 -2.416 -0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.918 -1.148 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -14.547 -0.529 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.714 -2.954 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.240 -3.470 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.493 -2.381 -3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.014 -1.702 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.639 -3.726 -5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.168 -3.957 -4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.600 -4.615 -4.300 1.00 0.00 H new ATOM 482 N GLN A 31 -16.005 -2.737 1.468 1.00 0.00 N ATOM 483 CA GLN A 31 -17.219 -3.569 1.687 1.00 0.00 C ATOM 484 C GLN A 31 -18.243 -2.726 2.447 1.00 0.00 C ATOM 485 O GLN A 31 -19.435 -2.837 2.240 1.00 0.00 O ATOM 486 CB GLN A 31 -16.855 -4.839 2.479 1.00 0.00 C ATOM 487 CG GLN A 31 -16.954 -4.589 3.989 1.00 0.00 C ATOM 488 CD GLN A 31 -18.415 -4.690 4.432 1.00 0.00 C ATOM 489 OE1 GLN A 31 -19.259 -5.138 3.682 1.00 0.00 O ATOM 490 NE2 GLN A 31 -18.751 -4.289 5.627 1.00 0.00 N ATOM 0 H GLN A 31 -15.157 -3.065 1.931 1.00 0.00 H new ATOM 0 HA GLN A 31 -17.641 -3.885 0.733 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -17.523 -5.653 2.196 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -15.843 -5.154 2.224 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -16.349 -5.317 4.529 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -16.557 -3.603 4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -18.042 -3.913 6.257 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -19.722 -4.352 5.932 1.00 0.00 H new ATOM 499 N SER A 32 -17.777 -1.866 3.311 1.00 0.00 N ATOM 500 CA SER A 32 -18.713 -0.993 4.070 1.00 0.00 C ATOM 501 C SER A 32 -19.178 0.135 3.149 1.00 0.00 C ATOM 502 O SER A 32 -20.143 0.821 3.421 1.00 0.00 O ATOM 503 CB SER A 32 -17.995 -0.402 5.284 1.00 0.00 C ATOM 504 OG SER A 32 -18.933 0.300 6.089 1.00 0.00 O ATOM 0 H SER A 32 -16.788 -1.731 3.523 1.00 0.00 H new ATOM 0 HA SER A 32 -19.570 -1.573 4.414 1.00 0.00 H new ATOM 0 HB2 SER A 32 -17.523 -1.195 5.864 1.00 0.00 H new ATOM 0 HB3 SER A 32 -17.201 0.271 4.959 1.00 0.00 H new ATOM 0 HG SER A 32 -19.703 0.560 5.542 1.00 0.00 H new ATOM 510 N GLU A 33 -18.488 0.324 2.054 1.00 0.00 N ATOM 511 CA GLU A 33 -18.865 1.395 1.092 1.00 0.00 C ATOM 512 C GLU A 33 -18.342 2.745 1.587 1.00 0.00 C ATOM 513 O GLU A 33 -18.522 3.754 0.936 1.00 0.00 O ATOM 514 CB GLU A 33 -20.388 1.453 0.952 1.00 0.00 C ATOM 515 CG GLU A 33 -20.955 0.032 0.933 1.00 0.00 C ATOM 516 CD GLU A 33 -22.253 0.010 0.124 1.00 0.00 C ATOM 517 OE1 GLU A 33 -23.291 0.294 0.699 1.00 0.00 O ATOM 518 OE2 GLU A 33 -22.187 -0.291 -1.057 1.00 0.00 O ATOM 0 H GLU A 33 -17.672 -0.225 1.785 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.423 1.173 0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.818 2.016 1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.660 1.976 0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -20.230 -0.654 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -21.143 -0.309 1.951 1.00 0.00 H new ATOM 525 N PHE A 34 -17.673 2.751 2.718 1.00 0.00 N ATOM 526 CA PHE A 34 -17.095 4.004 3.284 1.00 0.00 C ATOM 527 C PHE A 34 -17.847 5.242 2.763 1.00 0.00 C ATOM 528 O PHE A 34 -17.285 6.072 2.075 1.00 0.00 O ATOM 529 CB PHE A 34 -15.625 4.040 2.880 1.00 0.00 C ATOM 530 CG PHE A 34 -15.058 5.428 3.047 1.00 0.00 C ATOM 531 CD1 PHE A 34 -14.911 5.975 4.326 1.00 0.00 C ATOM 532 CD2 PHE A 34 -14.679 6.168 1.920 1.00 0.00 C ATOM 533 CE1 PHE A 34 -14.384 7.263 4.481 1.00 0.00 C ATOM 534 CE2 PHE A 34 -14.153 7.456 2.074 1.00 0.00 C ATOM 535 CZ PHE A 34 -14.005 8.004 3.354 1.00 0.00 C ATOM 0 H PHE A 34 -17.502 1.918 3.281 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.192 4.018 4.370 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.058 3.335 3.489 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.520 3.722 1.843 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -15.204 5.404 5.194 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.792 5.745 0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.270 7.685 5.469 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.861 8.027 1.205 1.00 0.00 H new ATOM 0 HZ PHE A 34 -13.599 8.998 3.472 1.00 0.00 H new ATOM 545 N PRO A 35 -19.110 5.318 3.104 1.00 0.00 N ATOM 546 CA PRO A 35 -19.981 6.432 2.689 1.00 0.00 C ATOM 547 C PRO A 35 -19.769 7.650 3.596 1.00 0.00 C ATOM 548 O PRO A 35 -20.711 8.296 4.010 1.00 0.00 O ATOM 549 CB PRO A 35 -21.392 5.867 2.869 1.00 0.00 C ATOM 550 CG PRO A 35 -21.274 4.712 3.894 1.00 0.00 C ATOM 551 CD PRO A 35 -19.791 4.294 3.923 1.00 0.00 C ATOM 0 HA PRO A 35 -19.783 6.771 1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -22.075 6.636 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -21.789 5.505 1.921 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -21.604 5.036 4.881 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -21.907 3.873 3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -19.402 4.275 4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.651 3.295 3.510 1.00 0.00 H new ATOM 559 N ALA A 36 -18.542 7.969 3.910 1.00 0.00 N ATOM 560 CA ALA A 36 -18.280 9.143 4.789 1.00 0.00 C ATOM 561 C ALA A 36 -18.238 10.417 3.941 1.00 0.00 C ATOM 562 O ALA A 36 -17.365 11.247 4.094 1.00 0.00 O ATOM 563 CB ALA A 36 -16.937 8.959 5.498 1.00 0.00 C ATOM 0 H ALA A 36 -17.711 7.467 3.596 1.00 0.00 H new ATOM 0 HA ALA A 36 -19.075 9.226 5.530 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -16.745 9.818 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -16.966 8.052 6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -16.142 8.876 4.756 1.00 0.00 H new ATOM 569 N LYS A 37 -19.176 10.577 3.047 1.00 0.00 N ATOM 570 CA LYS A 37 -19.191 11.794 2.192 1.00 0.00 C ATOM 571 C LYS A 37 -19.185 13.042 3.076 1.00 0.00 C ATOM 572 O LYS A 37 -20.025 13.208 3.939 1.00 0.00 O ATOM 573 CB LYS A 37 -20.454 11.781 1.332 1.00 0.00 C ATOM 574 CG LYS A 37 -20.510 13.053 0.484 1.00 0.00 C ATOM 575 CD LYS A 37 -21.285 12.774 -0.805 1.00 0.00 C ATOM 576 CE LYS A 37 -20.323 12.791 -1.994 1.00 0.00 C ATOM 577 NZ LYS A 37 -20.982 12.166 -3.175 1.00 0.00 N ATOM 0 H LYS A 37 -19.933 9.915 2.873 1.00 0.00 H new ATOM 0 HA LYS A 37 -18.309 11.806 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -20.458 10.902 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -21.338 11.716 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -20.991 13.855 1.044 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -19.501 13.390 0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -21.783 11.806 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -22.064 13.524 -0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -20.033 13.816 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -19.410 12.250 -1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -20.328 12.177 -3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -21.238 11.183 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -21.841 12.701 -3.417 1.00 0.00 H new ATOM 591 N THR A 38 -18.245 13.923 2.870 1.00 0.00 N ATOM 592 CA THR A 38 -18.187 15.160 3.699 1.00 0.00 C ATOM 593 C THR A 38 -18.805 16.324 2.922 1.00 0.00 C ATOM 594 O THR A 38 -19.373 17.198 3.556 1.00 0.00 O ATOM 595 CB THR A 38 -16.729 15.485 4.030 1.00 0.00 C ATOM 596 OG1 THR A 38 -16.639 16.822 4.501 1.00 0.00 O ATOM 597 CG2 THR A 38 -15.870 15.324 2.775 1.00 0.00 C ATOM 598 OXT THR A 38 -18.701 16.321 1.706 1.00 0.00 O ATOM 0 H THR A 38 -17.514 13.840 2.163 1.00 0.00 H new ATOM 0 HA THR A 38 -18.743 15.004 4.623 1.00 0.00 H new ATOM 0 HB THR A 38 -16.371 14.803 4.801 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.706 17.031 4.715 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.832 15.556 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.939 14.297 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.226 16.004 2.001 1.00 0.00 H new TER 606 THR A 38