USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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: S 9 THR OG1 : rot 145:sc= -2.48! USER MOD Set 1.2: S 12 GLN : amide:sc= -5.34! C(o=-7.8!,f=-16!) USER MOD Set 2.1: S 6 SER OG : rot 180:sc= 0 USER MOD Set 2.2: S 7 SER OG : rot -26:sc= 0.359 USER MOD Single : S 5 TYR OH : rot 165:sc= 0.152 USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 79:sc= 1.15 USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 23 SER OG : rot 180:sc= 0.151 USER MOD Single : S 28 LYS NZ :NH3+ -169:sc= -4.85! (180deg=-5.07!) USER MOD Single : S 29 ASN : amide:sc= -2.26! K(o=-2.3!,f=-0.85) USER MOD Single : S 33 GLN : amide:sc=-0.00261 K(o=-0.0026,f=-1.8) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP S 4 28.331 12.838 21.907 1.00 0.00 N ATOM 32 CA ASP S 4 28.517 12.083 20.634 1.00 0.00 C ATOM 33 C ASP S 4 29.230 12.954 19.597 1.00 0.00 C ATOM 34 O ASP S 4 30.439 13.032 19.567 1.00 0.00 O ATOM 35 CB ASP S 4 27.106 11.716 20.139 1.00 0.00 C ATOM 36 CG ASP S 4 26.103 12.802 20.546 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.470 13.966 20.500 1.00 0.00 O ATOM 38 OD2 ASP S 4 24.988 12.451 20.894 1.00 0.00 O ATOM 0 HA ASP S 4 29.128 11.194 20.789 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.111 11.603 19.055 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.804 10.756 20.558 1.00 0.00 H new ATOM 43 N TYR S 5 28.479 13.595 18.746 1.00 0.00 N ATOM 44 CA TYR S 5 29.082 14.453 17.676 1.00 0.00 C ATOM 45 C TYR S 5 30.110 15.416 18.258 1.00 0.00 C ATOM 46 O TYR S 5 31.049 15.788 17.580 1.00 0.00 O ATOM 47 CB TYR S 5 27.906 15.241 17.100 1.00 0.00 C ATOM 48 CG TYR S 5 26.753 14.302 16.875 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.004 12.999 16.442 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.444 14.724 17.122 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.939 12.111 16.248 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.378 13.840 16.932 1.00 0.00 C ATOM 53 CZ TYR S 5 24.625 12.532 16.494 1.00 0.00 C ATOM 54 OH TYR S 5 23.574 11.658 16.305 1.00 0.00 O ATOM 0 H TYR S 5 27.459 13.563 18.743 1.00 0.00 H new ATOM 0 HA TYR S 5 29.600 13.854 16.927 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.615 16.038 17.784 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.194 15.716 16.162 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.018 12.676 16.257 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.256 15.733 17.459 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.130 11.103 15.909 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.366 14.165 17.122 1.00 0.00 H new ATOM 0 HH TYR S 5 22.771 12.013 16.740 1.00 0.00 H new ATOM 64 N SER S 6 29.914 15.811 19.497 1.00 0.00 N ATOM 65 CA SER S 6 30.843 16.767 20.193 1.00 0.00 C ATOM 66 C SER S 6 32.088 17.078 19.359 1.00 0.00 C ATOM 67 O SER S 6 32.333 18.214 19.004 1.00 0.00 O ATOM 68 CB SER S 6 31.235 16.057 21.486 1.00 0.00 C ATOM 69 OG SER S 6 31.880 16.981 22.352 1.00 0.00 O ATOM 0 H SER S 6 29.128 15.503 20.070 1.00 0.00 H new ATOM 0 HA SER S 6 30.358 17.728 20.365 1.00 0.00 H new ATOM 0 HB2 SER S 6 30.350 15.644 21.970 1.00 0.00 H new ATOM 0 HB3 SER S 6 31.899 15.221 21.268 1.00 0.00 H new ATOM 0 HG SER S 6 32.132 16.529 23.184 1.00 0.00 H new ATOM 75 N SER S 7 32.877 16.088 19.039 1.00 0.00 N ATOM 76 CA SER S 7 34.093 16.366 18.227 1.00 0.00 C ATOM 77 C SER S 7 34.518 15.143 17.403 1.00 0.00 C ATOM 78 O SER S 7 35.675 14.773 17.405 1.00 0.00 O ATOM 79 CB SER S 7 35.172 16.713 19.250 1.00 0.00 C ATOM 80 OG SER S 7 34.700 17.755 20.094 1.00 0.00 O ATOM 0 H SER S 7 32.734 15.113 19.301 1.00 0.00 H new ATOM 0 HA SER S 7 33.917 17.167 17.509 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.423 15.834 19.844 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.084 17.026 18.742 1.00 0.00 H new ATOM 0 HG SER S 7 34.031 18.287 19.614 1.00 0.00 H new ATOM 86 N LEU S 8 33.622 14.517 16.674 1.00 0.00 N ATOM 87 CA LEU S 8 34.078 13.343 15.855 1.00 0.00 C ATOM 88 C LEU S 8 34.956 13.857 14.726 1.00 0.00 C ATOM 89 O LEU S 8 34.996 15.040 14.450 1.00 0.00 O ATOM 90 CB LEU S 8 32.846 12.645 15.225 1.00 0.00 C ATOM 91 CG LEU S 8 31.560 12.935 15.990 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.487 11.932 15.562 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.831 12.773 17.478 1.00 0.00 C ATOM 0 H LEU S 8 32.632 14.754 16.609 1.00 0.00 H new ATOM 0 HA LEU S 8 34.623 12.642 16.488 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.734 12.975 14.192 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.015 11.569 15.199 1.00 0.00 H new ATOM 0 HG LEU S 8 31.219 13.949 15.781 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.564 12.133 16.105 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.306 12.027 14.491 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.826 10.920 15.784 1.00 0.00 H new ATOM 0 HD21 LEU S 8 30.919 12.978 18.038 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.159 11.753 17.679 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.609 13.472 17.784 1.00 0.00 H new ATOM 105 N THR S 9 35.625 12.987 14.035 1.00 0.00 N ATOM 106 CA THR S 9 36.447 13.455 12.893 1.00 0.00 C ATOM 107 C THR S 9 35.492 13.784 11.744 1.00 0.00 C ATOM 108 O THR S 9 34.382 13.288 11.691 1.00 0.00 O ATOM 109 CB THR S 9 37.352 12.276 12.529 1.00 0.00 C ATOM 110 OG1 THR S 9 36.828 11.085 13.097 1.00 0.00 O ATOM 111 CG2 THR S 9 38.761 12.526 13.071 1.00 0.00 C ATOM 0 H THR S 9 35.640 11.982 14.208 1.00 0.00 H new ATOM 0 HA THR S 9 37.043 14.340 13.115 1.00 0.00 H new ATOM 0 HB THR S 9 37.395 12.172 11.445 1.00 0.00 H new ATOM 0 HG1 THR S 9 36.993 10.333 12.491 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.405 11.686 12.811 1.00 0.00 H new ATOM 0 HG22 THR S 9 39.162 13.440 12.633 1.00 0.00 H new ATOM 0 HG23 THR S 9 38.721 12.631 14.155 1.00 0.00 H new ATOM 119 N VAL S 10 35.888 14.620 10.831 1.00 0.00 N ATOM 120 CA VAL S 10 34.970 14.969 9.721 1.00 0.00 C ATOM 121 C VAL S 10 34.400 13.690 9.105 1.00 0.00 C ATOM 122 O VAL S 10 33.299 13.672 8.585 1.00 0.00 O ATOM 123 CB VAL S 10 35.846 15.727 8.729 1.00 0.00 C ATOM 124 CG1 VAL S 10 37.135 14.944 8.477 1.00 0.00 C ATOM 125 CG2 VAL S 10 35.090 15.905 7.418 1.00 0.00 C ATOM 0 H VAL S 10 36.801 15.073 10.806 1.00 0.00 H new ATOM 0 HA VAL S 10 34.115 15.567 10.038 1.00 0.00 H new ATOM 0 HB VAL S 10 36.095 16.705 9.140 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.759 15.488 7.768 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.675 14.821 9.416 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.891 13.964 8.068 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.715 16.447 6.708 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.838 14.927 7.007 1.00 0.00 H new ATOM 0 HG23 VAL S 10 34.175 16.469 7.599 1.00 0.00 H new ATOM 135 N VAL S 11 35.133 12.615 9.180 1.00 0.00 N ATOM 136 CA VAL S 11 34.637 11.329 8.617 1.00 0.00 C ATOM 137 C VAL S 11 33.431 10.824 9.422 1.00 0.00 C ATOM 138 O VAL S 11 32.444 10.383 8.866 1.00 0.00 O ATOM 139 CB VAL S 11 35.819 10.365 8.748 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.322 8.918 8.694 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.801 10.609 7.600 1.00 0.00 C ATOM 0 H VAL S 11 36.058 12.572 9.609 1.00 0.00 H new ATOM 0 HA VAL S 11 34.303 11.428 7.584 1.00 0.00 H new ATOM 0 HB VAL S 11 36.317 10.536 9.702 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.169 8.239 8.788 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.624 8.742 9.512 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.819 8.741 7.743 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.644 9.924 7.690 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.297 10.441 6.648 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.162 11.636 7.642 1.00 0.00 H new ATOM 151 N GLN S 12 33.496 10.883 10.728 1.00 0.00 N ATOM 152 CA GLN S 12 32.330 10.392 11.534 1.00 0.00 C ATOM 153 C GLN S 12 31.173 11.374 11.410 1.00 0.00 C ATOM 154 O GLN S 12 30.044 10.982 11.201 1.00 0.00 O ATOM 155 CB GLN S 12 32.744 10.288 13.017 1.00 0.00 C ATOM 156 CG GLN S 12 34.258 10.355 13.202 1.00 0.00 C ATOM 157 CD GLN S 12 34.938 9.315 12.309 1.00 0.00 C ATOM 158 OE1 GLN S 12 35.806 9.643 11.525 1.00 0.00 O ATOM 159 NE2 GLN S 12 34.578 8.064 12.397 1.00 0.00 N ATOM 0 H GLN S 12 34.286 11.241 11.265 1.00 0.00 H new ATOM 0 HA GLN S 12 32.021 9.414 11.164 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.275 11.095 13.580 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.371 9.351 13.431 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.620 11.353 12.954 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.514 10.174 14.246 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.849 7.788 13.055 1.00 0.00 H new ATOM 0 HE22 GLN S 12 35.025 7.362 11.808 1.00 0.00 H new ATOM 168 N LEU S 13 31.434 12.649 11.521 1.00 0.00 N ATOM 169 CA LEU S 13 30.315 13.624 11.406 1.00 0.00 C ATOM 170 C LEU S 13 29.612 13.395 10.068 1.00 0.00 C ATOM 171 O LEU S 13 28.394 13.354 9.986 1.00 0.00 O ATOM 172 CB LEU S 13 30.973 15.009 11.435 1.00 0.00 C ATOM 173 CG LEU S 13 31.500 15.329 12.832 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.025 15.270 12.816 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.066 16.741 13.230 1.00 0.00 C ATOM 0 H LEU S 13 32.357 13.051 11.683 1.00 0.00 H new ATOM 0 HA LEU S 13 29.578 13.523 12.203 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.791 15.043 10.716 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.250 15.766 11.132 1.00 0.00 H new ATOM 0 HG LEU S 13 31.103 14.606 13.545 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.408 15.498 13.811 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.347 14.271 12.523 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.410 15.999 12.103 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.442 16.970 14.227 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.469 17.460 12.517 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.978 16.801 13.230 1.00 0.00 H new ATOM 187 N LYS S 14 30.371 13.213 9.023 1.00 0.00 N ATOM 188 CA LYS S 14 29.755 12.956 7.694 1.00 0.00 C ATOM 189 C LYS S 14 29.098 11.574 7.683 1.00 0.00 C ATOM 190 O LYS S 14 28.113 11.352 7.007 1.00 0.00 O ATOM 191 CB LYS S 14 30.916 13.006 6.701 1.00 0.00 C ATOM 192 CG LYS S 14 30.389 12.751 5.287 1.00 0.00 C ATOM 193 CD LYS S 14 31.307 13.434 4.271 1.00 0.00 C ATOM 194 CE LYS S 14 30.500 14.448 3.456 1.00 0.00 C ATOM 195 NZ LYS S 14 31.462 14.985 2.454 1.00 0.00 N ATOM 0 H LYS S 14 31.391 13.231 9.033 1.00 0.00 H new ATOM 0 HA LYS S 14 28.980 13.682 7.448 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.407 13.978 6.748 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.664 12.258 6.962 1.00 0.00 H new ATOM 0 HG2 LYS S 14 30.345 11.680 5.091 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.373 13.134 5.191 1.00 0.00 H new ATOM 0 HD2 LYS S 14 32.127 13.935 4.785 1.00 0.00 H new ATOM 0 HD3 LYS S 14 31.752 12.691 3.609 1.00 0.00 H new ATOM 0 HE2 LYS S 14 29.646 13.975 2.970 1.00 0.00 H new ATOM 0 HE3 LYS S 14 30.106 15.242 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 30.984 15.688 1.856 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 32.260 15.435 2.946 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 31.815 14.208 1.860 1.00 0.00 H new ATOM 209 N ASP S 15 29.635 10.638 8.424 1.00 0.00 N ATOM 210 CA ASP S 15 29.030 9.273 8.438 1.00 0.00 C ATOM 211 C ASP S 15 27.675 9.290 9.159 1.00 0.00 C ATOM 212 O ASP S 15 26.686 8.806 8.640 1.00 0.00 O ATOM 213 CB ASP S 15 30.032 8.406 9.202 1.00 0.00 C ATOM 214 CG ASP S 15 30.313 7.129 8.409 1.00 0.00 C ATOM 215 OD1 ASP S 15 30.807 7.241 7.299 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.028 6.061 8.925 1.00 0.00 O ATOM 0 H ASP S 15 30.458 10.758 9.014 1.00 0.00 H new ATOM 0 HA ASP S 15 28.844 8.897 7.432 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.958 8.958 9.362 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.636 8.156 10.186 1.00 0.00 H new ATOM 221 N LEU S 16 27.608 9.845 10.343 1.00 0.00 N ATOM 222 CA LEU S 16 26.300 9.873 11.049 1.00 0.00 C ATOM 223 C LEU S 16 25.310 10.752 10.287 1.00 0.00 C ATOM 224 O LEU S 16 24.170 10.382 10.100 1.00 0.00 O ATOM 225 CB LEU S 16 26.539 10.427 12.464 1.00 0.00 C ATOM 226 CG LEU S 16 27.622 11.506 12.499 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.050 12.768 13.130 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.785 11.007 13.359 1.00 0.00 C ATOM 0 H LEU S 16 28.389 10.272 10.841 1.00 0.00 H new ATOM 0 HA LEU S 16 25.877 8.870 11.108 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.607 10.840 12.850 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.824 9.610 13.127 1.00 0.00 H new ATOM 0 HG LEU S 16 27.966 11.721 11.487 1.00 0.00 H new ATOM 0 HD11 LEU S 16 27.818 13.541 13.158 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.203 13.118 12.540 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.719 12.549 14.145 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.565 11.767 13.393 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.430 10.806 14.370 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.189 10.091 12.928 1.00 0.00 H new ATOM 240 N LEU S 17 25.727 11.902 9.827 1.00 0.00 N ATOM 241 CA LEU S 17 24.785 12.771 9.069 1.00 0.00 C ATOM 242 C LEU S 17 24.346 12.059 7.790 1.00 0.00 C ATOM 243 O LEU S 17 23.194 12.116 7.402 1.00 0.00 O ATOM 244 CB LEU S 17 25.593 14.037 8.761 1.00 0.00 C ATOM 245 CG LEU S 17 25.377 15.139 9.824 1.00 0.00 C ATOM 246 CD1 LEU S 17 24.856 16.395 9.157 1.00 0.00 C ATOM 247 CD2 LEU S 17 24.366 14.739 10.907 1.00 0.00 C ATOM 0 H LEU S 17 26.670 12.273 9.943 1.00 0.00 H new ATOM 0 HA LEU S 17 23.874 13.005 9.621 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.653 13.786 8.710 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.308 14.419 7.781 1.00 0.00 H new ATOM 0 HG LEU S 17 26.345 15.301 10.298 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.705 17.170 9.908 1.00 0.00 H new ATOM 0 HD12 LEU S 17 25.579 16.742 8.419 1.00 0.00 H new ATOM 0 HD13 LEU S 17 23.909 16.179 8.663 1.00 0.00 H new ATOM 0 HD21 LEU S 17 24.258 15.554 11.623 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.401 14.532 10.445 1.00 0.00 H new ATOM 0 HD23 LEU S 17 24.720 13.847 11.423 1.00 0.00 H new ATOM 259 N THR S 18 25.241 11.367 7.142 1.00 0.00 N ATOM 260 CA THR S 18 24.846 10.634 5.910 1.00 0.00 C ATOM 261 C THR S 18 23.773 9.606 6.270 1.00 0.00 C ATOM 262 O THR S 18 22.779 9.461 5.586 1.00 0.00 O ATOM 263 CB THR S 18 26.121 9.942 5.426 1.00 0.00 C ATOM 264 OG1 THR S 18 26.983 10.905 4.835 1.00 0.00 O ATOM 265 CG2 THR S 18 25.763 8.871 4.394 1.00 0.00 C ATOM 0 H THR S 18 26.221 11.278 7.410 1.00 0.00 H new ATOM 0 HA THR S 18 24.436 11.286 5.139 1.00 0.00 H new ATOM 0 HB THR S 18 26.625 9.473 6.271 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.444 11.407 5.539 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.673 8.379 4.050 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.101 8.134 4.849 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.260 9.336 3.547 1.00 0.00 H new ATOM 273 N LYS S 19 23.964 8.899 7.354 1.00 0.00 N ATOM 274 CA LYS S 19 22.952 7.889 7.775 1.00 0.00 C ATOM 275 C LYS S 19 21.760 8.582 8.446 1.00 0.00 C ATOM 276 O LYS S 19 20.717 7.991 8.644 1.00 0.00 O ATOM 277 CB LYS S 19 23.682 6.990 8.773 1.00 0.00 C ATOM 278 CG LYS S 19 24.936 6.409 8.116 1.00 0.00 C ATOM 279 CD LYS S 19 24.761 4.902 7.925 1.00 0.00 C ATOM 280 CE LYS S 19 25.943 4.164 8.558 1.00 0.00 C ATOM 281 NZ LYS S 19 25.495 2.749 8.674 1.00 0.00 N ATOM 0 H LYS S 19 24.777 8.979 7.964 1.00 0.00 H new ATOM 0 HA LYS S 19 22.556 7.324 6.931 1.00 0.00 H new ATOM 0 HB2 LYS S 19 23.955 7.561 9.660 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.025 6.185 9.102 1.00 0.00 H new ATOM 0 HG2 LYS S 19 25.111 6.890 7.154 1.00 0.00 H new ATOM 0 HG3 LYS S 19 25.810 6.609 8.736 1.00 0.00 H new ATOM 0 HD2 LYS S 19 23.827 4.573 8.381 1.00 0.00 H new ATOM 0 HD3 LYS S 19 24.698 4.665 6.863 1.00 0.00 H new ATOM 0 HE2 LYS S 19 26.837 4.246 7.939 1.00 0.00 H new ATOM 0 HE3 LYS S 19 26.192 4.581 9.534 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 26.253 2.179 9.100 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 24.647 2.701 9.274 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 25.272 2.377 7.729 1.00 0.00 H new ATOM 295 N ARG S 20 21.908 9.831 8.802 1.00 0.00 N ATOM 296 CA ARG S 20 20.788 10.562 9.464 1.00 0.00 C ATOM 297 C ARG S 20 19.887 11.212 8.415 1.00 0.00 C ATOM 298 O ARG S 20 19.035 12.017 8.731 1.00 0.00 O ATOM 299 CB ARG S 20 21.467 11.645 10.309 1.00 0.00 C ATOM 300 CG ARG S 20 21.191 11.388 11.791 1.00 0.00 C ATOM 301 CD ARG S 20 21.845 12.490 12.629 1.00 0.00 C ATOM 302 NE ARG S 20 21.424 12.206 14.029 1.00 0.00 N ATOM 303 CZ ARG S 20 20.184 12.394 14.388 1.00 0.00 C ATOM 304 NH1 ARG S 20 19.633 13.569 14.248 1.00 0.00 N ATOM 305 NH2 ARG S 20 19.492 11.405 14.888 1.00 0.00 N ATOM 0 H ARG S 20 22.758 10.377 8.662 1.00 0.00 H new ATOM 0 HA ARG S 20 20.164 9.898 10.062 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.541 11.645 10.123 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.094 12.629 10.025 1.00 0.00 H new ATOM 0 HG2 ARG S 20 20.117 11.366 11.974 1.00 0.00 H new ATOM 0 HG3 ARG S 20 21.584 10.414 12.082 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.930 12.470 12.531 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.514 13.478 12.310 1.00 0.00 H new ATOM 0 HE ARG S 20 22.105 11.865 14.707 1.00 0.00 H new ATOM 0 HH11 ARG S 20 20.172 14.342 13.857 1.00 0.00 H new ATOM 0 HH12 ARG S 20 18.663 13.714 14.529 1.00 0.00 H new ATOM 0 HH21 ARG S 20 19.921 10.486 14.998 1.00 0.00 H new ATOM 0 HH22 ARG S 20 18.522 11.552 15.169 1.00 0.00 H new ATOM 319 N ASN S 21 20.086 10.899 7.163 1.00 0.00 N ATOM 320 CA ASN S 21 19.259 11.539 6.111 1.00 0.00 C ATOM 321 C ASN S 21 19.568 13.029 6.131 1.00 0.00 C ATOM 322 O ASN S 21 18.820 13.849 5.635 1.00 0.00 O ATOM 323 CB ASN S 21 17.807 11.272 6.514 1.00 0.00 C ATOM 324 CG ASN S 21 17.146 10.372 5.469 1.00 0.00 C ATOM 325 OD1 ASN S 21 16.478 10.851 4.573 1.00 0.00 O ATOM 326 ND2 ASN S 21 17.306 9.079 5.543 1.00 0.00 N ATOM 0 H ASN S 21 20.782 10.232 6.829 1.00 0.00 H new ATOM 0 HA ASN S 21 19.451 11.159 5.107 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.772 10.796 7.494 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.262 12.213 6.597 1.00 0.00 H new ATOM 0 HD21 ASN S 21 16.871 8.471 4.849 1.00 0.00 H new ATOM 0 HD22 ASN S 21 17.866 8.677 6.294 1.00 0.00 H new ATOM 333 N LEU S 22 20.679 13.375 6.722 1.00 0.00 N ATOM 334 CA LEU S 22 21.076 14.796 6.815 1.00 0.00 C ATOM 335 C LEU S 22 22.601 14.892 6.773 1.00 0.00 C ATOM 336 O LEU S 22 23.272 14.429 7.668 1.00 0.00 O ATOM 337 CB LEU S 22 20.537 15.249 8.176 1.00 0.00 C ATOM 338 CG LEU S 22 20.745 16.756 8.372 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.144 16.999 8.934 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.591 17.497 7.038 1.00 0.00 C ATOM 0 H LEU S 22 21.333 12.719 7.148 1.00 0.00 H new ATOM 0 HA LEU S 22 20.691 15.411 6.001 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.476 15.012 8.249 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.041 14.701 8.972 1.00 0.00 H new ATOM 0 HG LEU S 22 19.994 17.132 9.067 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.298 18.069 9.076 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.245 16.488 9.891 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.888 16.614 8.237 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.742 18.565 7.196 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.331 17.127 6.329 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.590 17.327 6.640 1.00 0.00 H new ATOM 352 N SER S 23 23.152 15.453 5.730 1.00 0.00 N ATOM 353 CA SER S 23 24.623 15.541 5.621 1.00 0.00 C ATOM 354 C SER S 23 25.185 16.738 6.382 1.00 0.00 C ATOM 355 O SER S 23 24.461 17.562 6.903 1.00 0.00 O ATOM 356 CB SER S 23 24.909 15.711 4.141 1.00 0.00 C ATOM 357 OG SER S 23 23.731 15.443 3.390 1.00 0.00 O ATOM 0 H SER S 23 22.636 15.855 4.947 1.00 0.00 H new ATOM 0 HA SER S 23 25.088 14.653 6.049 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.256 16.725 3.942 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.708 15.035 3.835 1.00 0.00 H new ATOM 0 HG SER S 23 23.919 15.556 2.435 1.00 0.00 H new ATOM 363 N VAL S 24 26.484 16.841 6.429 1.00 0.00 N ATOM 364 CA VAL S 24 27.124 17.982 7.141 1.00 0.00 C ATOM 365 C VAL S 24 27.803 18.913 6.138 1.00 0.00 C ATOM 366 O VAL S 24 28.832 18.593 5.578 1.00 0.00 O ATOM 367 CB VAL S 24 28.173 17.386 8.093 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.804 17.722 9.535 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.250 15.864 7.948 1.00 0.00 C ATOM 0 H VAL S 24 27.133 16.180 6.002 1.00 0.00 H new ATOM 0 HA VAL S 24 26.382 18.562 7.689 1.00 0.00 H new ATOM 0 HB VAL S 24 29.142 17.814 7.837 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.549 17.299 10.209 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.775 18.804 9.660 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.825 17.303 9.767 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.000 15.471 8.634 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.279 15.427 8.182 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.525 15.609 6.924 1.00 0.00 H new ATOM 412 N LYS S 28 35.118 21.713 9.433 1.00 0.00 N ATOM 413 CA LYS S 28 35.066 20.721 10.550 1.00 0.00 C ATOM 414 C LYS S 28 34.191 21.237 11.699 1.00 0.00 C ATOM 415 O LYS S 28 33.334 20.533 12.201 1.00 0.00 O ATOM 416 CB LYS S 28 36.517 20.561 11.005 1.00 0.00 C ATOM 417 CG LYS S 28 36.570 19.660 12.241 1.00 0.00 C ATOM 418 CD LYS S 28 36.348 18.202 11.828 1.00 0.00 C ATOM 419 CE LYS S 28 35.332 17.556 12.775 1.00 0.00 C ATOM 420 NZ LYS S 28 34.005 18.056 12.322 1.00 0.00 N ATOM 0 HA LYS S 28 34.629 19.774 10.233 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.115 20.130 10.202 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.947 21.536 11.234 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.535 19.764 12.738 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.808 19.965 12.958 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.986 18.154 10.801 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.291 17.656 11.860 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.382 16.468 12.724 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.526 17.835 13.811 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 33.282 17.811 13.028 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 34.043 19.089 12.210 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 33.762 17.618 11.411 1.00 0.00 H new ATOM 434 N ASN S 29 34.377 22.457 12.121 1.00 0.00 N ATOM 435 CA ASN S 29 33.520 22.968 13.225 1.00 0.00 C ATOM 436 C ASN S 29 32.079 23.024 12.737 1.00 0.00 C ATOM 437 O ASN S 29 31.155 22.723 13.464 1.00 0.00 O ATOM 438 CB ASN S 29 34.032 24.366 13.557 1.00 0.00 C ATOM 439 CG ASN S 29 35.561 24.362 13.570 1.00 0.00 C ATOM 440 OD1 ASN S 29 36.184 25.389 13.390 1.00 0.00 O ATOM 441 ND2 ASN S 29 36.195 23.240 13.777 1.00 0.00 N ATOM 0 H ASN S 29 35.071 23.110 11.758 1.00 0.00 H new ATOM 0 HA ASN S 29 33.557 22.330 14.108 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.666 25.082 12.821 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.651 24.683 14.528 1.00 0.00 H new ATOM 0 HD21 ASN S 29 37.215 23.225 13.788 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.671 22.378 13.928 1.00 0.00 H new ATOM 448 N GLU S 30 31.879 23.379 11.496 1.00 0.00 N ATOM 449 CA GLU S 30 30.495 23.415 10.958 1.00 0.00 C ATOM 450 C GLU S 30 29.902 22.015 11.070 1.00 0.00 C ATOM 451 O GLU S 30 28.747 21.840 11.399 1.00 0.00 O ATOM 452 CB GLU S 30 30.633 23.833 9.496 1.00 0.00 C ATOM 453 CG GLU S 30 30.662 25.360 9.401 1.00 0.00 C ATOM 454 CD GLU S 30 29.290 25.922 9.775 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.348 25.148 9.827 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.204 27.117 10.005 1.00 0.00 O ATOM 0 H GLU S 30 32.612 23.644 10.837 1.00 0.00 H new ATOM 0 HA GLU S 30 29.843 24.104 11.495 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.546 23.414 9.072 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.801 23.438 8.914 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.425 25.762 10.068 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.929 25.667 8.390 1.00 0.00 H new ATOM 463 N LEU S 31 30.703 21.008 10.828 1.00 0.00 N ATOM 464 CA LEU S 31 30.203 19.620 10.957 1.00 0.00 C ATOM 465 C LEU S 31 29.773 19.411 12.405 1.00 0.00 C ATOM 466 O LEU S 31 28.690 18.943 12.690 1.00 0.00 O ATOM 467 CB LEU S 31 31.420 18.743 10.632 1.00 0.00 C ATOM 468 CG LEU S 31 31.567 18.487 9.121 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.060 17.082 8.797 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.786 19.526 8.300 1.00 0.00 C ATOM 0 H LEU S 31 31.680 21.094 10.547 1.00 0.00 H new ATOM 0 HA LEU S 31 29.357 19.392 10.308 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.323 19.225 11.006 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.328 17.790 11.153 1.00 0.00 H new ATOM 0 HG LEU S 31 32.621 18.574 8.856 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.162 16.896 7.728 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.645 16.347 9.351 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.011 16.999 9.081 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.910 19.318 7.237 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.728 19.474 8.559 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.165 20.524 8.521 1.00 0.00 H new ATOM 482 N VAL S 32 30.619 19.793 13.321 1.00 0.00 N ATOM 483 CA VAL S 32 30.281 19.655 14.763 1.00 0.00 C ATOM 484 C VAL S 32 29.012 20.462 15.081 1.00 0.00 C ATOM 485 O VAL S 32 28.109 19.993 15.755 1.00 0.00 O ATOM 486 CB VAL S 32 31.539 20.195 15.482 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.232 21.437 16.332 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.104 19.097 16.387 1.00 0.00 C ATOM 0 H VAL S 32 31.536 20.197 13.130 1.00 0.00 H new ATOM 0 HA VAL S 32 30.054 18.636 15.077 1.00 0.00 H new ATOM 0 HB VAL S 32 32.262 20.484 14.719 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.145 21.780 16.818 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.842 22.228 15.692 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.491 21.185 17.090 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.992 19.468 16.899 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.354 18.811 17.124 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.369 18.229 15.784 1.00 0.00 H new ATOM 498 N GLN S 33 28.933 21.664 14.584 1.00 0.00 N ATOM 499 CA GLN S 33 27.732 22.501 14.841 1.00 0.00 C ATOM 500 C GLN S 33 26.504 21.886 14.169 1.00 0.00 C ATOM 501 O GLN S 33 25.410 21.945 14.691 1.00 0.00 O ATOM 502 CB GLN S 33 28.058 23.863 14.227 1.00 0.00 C ATOM 503 CG GLN S 33 29.139 24.554 15.062 1.00 0.00 C ATOM 504 CD GLN S 33 29.569 25.849 14.371 1.00 0.00 C ATOM 505 OE1 GLN S 33 30.216 25.816 13.342 1.00 0.00 O ATOM 506 NE2 GLN S 33 29.238 26.997 14.896 1.00 0.00 N ATOM 0 H GLN S 33 29.652 22.103 14.009 1.00 0.00 H new ATOM 0 HA GLN S 33 27.503 22.579 15.904 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.401 23.738 13.200 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.161 24.481 14.190 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.759 24.771 16.060 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.997 23.893 15.184 1.00 0.00 H new ATOM 0 HE21 GLN S 33 28.695 27.026 15.759 1.00 0.00 H new ATOM 0 HE22 GLN S 33 29.522 27.866 14.443 1.00 0.00 H new ATOM 515 N ARG S 34 26.669 21.296 13.015 1.00 0.00 N ATOM 516 CA ARG S 34 25.493 20.687 12.332 1.00 0.00 C ATOM 517 C ARG S 34 24.974 19.498 13.142 1.00 0.00 C ATOM 518 O ARG S 34 23.782 19.328 13.303 1.00 0.00 O ATOM 519 CB ARG S 34 26.002 20.217 10.957 1.00 0.00 C ATOM 520 CG ARG S 34 25.097 19.094 10.419 1.00 0.00 C ATOM 521 CD ARG S 34 24.468 19.499 9.083 1.00 0.00 C ATOM 522 NE ARG S 34 23.945 20.874 9.308 1.00 0.00 N ATOM 523 CZ ARG S 34 23.771 21.683 8.298 1.00 0.00 C ATOM 524 NH1 ARG S 34 23.204 21.250 7.204 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.164 22.924 8.383 1.00 0.00 N ATOM 0 H ARG S 34 27.557 21.210 12.521 1.00 0.00 H new ATOM 0 HA ARG S 34 24.671 21.396 12.232 1.00 0.00 H new ATOM 0 HB2 ARG S 34 26.013 21.053 10.258 1.00 0.00 H new ATOM 0 HB3 ARG S 34 27.028 19.860 11.042 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.679 18.181 10.291 1.00 0.00 H new ATOM 0 HG3 ARG S 34 24.313 18.873 11.144 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.204 19.483 8.279 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.669 18.814 8.798 1.00 0.00 H new ATOM 0 HE ARG S 34 23.722 21.185 10.253 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.897 20.280 7.138 1.00 0.00 H new ATOM 0 HH12 ARG S 34 23.068 21.882 6.415 1.00 0.00 H new ATOM 0 HH21 ARG S 34 24.607 23.261 9.238 1.00 0.00 H new ATOM 0 HH22 ARG S 34 24.029 23.557 7.595 1.00 0.00 H new ATOM 539 N LEU S 35 25.841 18.655 13.634 1.00 0.00 N ATOM 540 CA LEU S 35 25.331 17.481 14.395 1.00 0.00 C ATOM 541 C LEU S 35 24.709 17.931 15.710 1.00 0.00 C ATOM 542 O LEU S 35 23.630 17.516 16.065 1.00 0.00 O ATOM 543 CB LEU S 35 26.531 16.599 14.725 1.00 0.00 C ATOM 544 CG LEU S 35 27.361 16.317 13.484 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.622 15.559 13.888 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.540 15.465 12.533 1.00 0.00 C ATOM 0 H LEU S 35 26.855 18.725 13.545 1.00 0.00 H new ATOM 0 HA LEU S 35 24.582 16.955 13.803 1.00 0.00 H new ATOM 0 HB2 LEU S 35 27.150 17.089 15.477 1.00 0.00 H new ATOM 0 HB3 LEU S 35 26.187 15.659 15.158 1.00 0.00 H new ATOM 0 HG LEU S 35 27.640 17.251 12.997 1.00 0.00 H new ATOM 0 HD11 LEU S 35 29.222 15.353 13.002 1.00 0.00 H new ATOM 0 HD12 LEU S 35 29.201 16.163 14.587 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.344 14.619 14.364 1.00 0.00 H new ATOM 0 HD21 LEU S 35 27.124 15.255 11.637 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.274 14.527 13.021 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.632 16.000 12.257 1.00 0.00 H new ATOM 558 N ILE S 36 25.396 18.763 16.449 1.00 0.00 N ATOM 559 CA ILE S 36 24.844 19.216 17.759 1.00 0.00 C ATOM 560 C ILE S 36 23.656 20.156 17.543 1.00 0.00 C ATOM 561 O ILE S 36 22.635 20.035 18.189 1.00 0.00 O ATOM 562 CB ILE S 36 26.007 19.928 18.451 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.088 18.903 18.799 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.515 20.590 19.740 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.430 19.352 18.220 1.00 0.00 C ATOM 0 H ILE S 36 26.309 19.146 16.204 1.00 0.00 H new ATOM 0 HA ILE S 36 24.467 18.390 18.362 1.00 0.00 H new ATOM 0 HB ILE S 36 26.413 20.688 17.784 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.166 18.795 19.881 1.00 0.00 H new ATOM 0 HG13 ILE S 36 26.818 17.925 18.400 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.347 21.096 20.230 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.738 21.316 19.502 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.109 19.830 20.408 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.197 18.619 18.470 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.349 19.437 17.136 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.702 20.320 18.640 1.00 0.00 H new ATOM 577 N LYS S 37 23.771 21.086 16.636 1.00 0.00 N ATOM 578 CA LYS S 37 22.635 22.017 16.383 1.00 0.00 C ATOM 579 C LYS S 37 21.455 21.239 15.796 1.00 0.00 C ATOM 580 O LYS S 37 20.322 21.407 16.202 1.00 0.00 O ATOM 581 CB LYS S 37 23.163 23.032 15.370 1.00 0.00 C ATOM 582 CG LYS S 37 22.087 24.083 15.092 1.00 0.00 C ATOM 583 CD LYS S 37 21.831 24.900 16.360 1.00 0.00 C ATOM 584 CE LYS S 37 20.456 24.544 16.930 1.00 0.00 C ATOM 585 NZ LYS S 37 19.539 25.593 16.404 1.00 0.00 N ATOM 0 H LYS S 37 24.599 21.242 16.061 1.00 0.00 H new ATOM 0 HA LYS S 37 22.285 22.504 17.293 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.063 23.511 15.755 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.441 22.527 14.445 1.00 0.00 H new ATOM 0 HG2 LYS S 37 22.405 24.739 14.282 1.00 0.00 H new ATOM 0 HG3 LYS S 37 21.166 23.599 14.767 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.606 24.696 17.099 1.00 0.00 H new ATOM 0 HD3 LYS S 37 21.878 25.965 16.134 1.00 0.00 H new ATOM 0 HE2 LYS S 37 20.142 23.550 16.612 1.00 0.00 H new ATOM 0 HE3 LYS S 37 20.469 24.541 18.020 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 18.575 25.417 16.752 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 19.859 26.528 16.728 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 19.542 25.567 15.364 1.00 0.00 H new ATOM 599 N ASP S 38 21.717 20.385 14.846 1.00 0.00 N ATOM 600 CA ASP S 38 20.618 19.589 14.229 1.00 0.00 C ATOM 601 C ASP S 38 20.117 18.530 15.216 1.00 0.00 C ATOM 602 O ASP S 38 18.935 18.258 15.303 1.00 0.00 O ATOM 603 CB ASP S 38 21.253 18.928 13.005 1.00 0.00 C ATOM 604 CG ASP S 38 20.163 18.281 12.150 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.068 18.817 12.115 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.441 17.258 11.545 1.00 0.00 O ATOM 0 H ASP S 38 22.647 20.203 14.469 1.00 0.00 H new ATOM 0 HA ASP S 38 19.758 20.203 13.961 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.797 19.669 12.420 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.977 18.176 13.319 1.00 0.00 H new ATOM 611 N ASP S 39 21.007 17.928 15.959 1.00 0.00 N ATOM 612 CA ASP S 39 20.584 16.886 16.938 1.00 0.00 C ATOM 613 C ASP S 39 19.711 17.511 18.028 1.00 0.00 C ATOM 614 O ASP S 39 18.869 16.858 18.613 1.00 0.00 O ATOM 615 CB ASP S 39 21.887 16.343 17.534 1.00 0.00 C ATOM 616 CG ASP S 39 21.576 15.566 18.814 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.957 14.519 18.713 1.00 0.00 O ATOM 618 OD2 ASP S 39 21.963 16.029 19.874 1.00 0.00 O ATOM 0 H ASP S 39 22.010 18.113 15.930 1.00 0.00 H new ATOM 0 HA ASP S 39 19.994 16.097 16.472 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.386 15.694 16.814 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.570 17.164 17.751 1.00 0.00 H new