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 171:sc= -4! USER MOD Set 1.2: S 12 GLN : amide:sc= -7.89! C(o=-12!,f=-20!) USER MOD Single : S 5 TYR OH : rot 180:sc= 0.324 USER MOD Single : S 6 SER OG : rot 17:sc= -0.701! USER MOD Single : S 7 SER OG : rot 180:sc= -0.716 USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 116:sc= 0.844 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= 0.18 USER MOD Single : S 28 LYS NZ :NH3+ 138:sc= -3.34! (180deg=-8.42!) USER MOD Single : S 29 ASN : amide:sc= 0.632 K(o=0.63,f=-2.9!) USER MOD Single : S 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP S 4 28.303 12.943 21.908 1.00 0.00 N ATOM 32 CA ASP S 4 28.460 12.173 20.638 1.00 0.00 C ATOM 33 C ASP S 4 29.171 13.021 19.581 1.00 0.00 C ATOM 34 O ASP S 4 30.379 13.082 19.530 1.00 0.00 O ATOM 35 CB ASP S 4 27.040 11.817 20.165 1.00 0.00 C ATOM 36 CG ASP S 4 26.049 12.907 20.589 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.333 14.067 20.343 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.023 12.560 21.152 1.00 0.00 O ATOM 0 HA ASP S 4 29.062 11.278 20.796 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.028 11.707 19.081 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.739 10.858 20.587 1.00 0.00 H new ATOM 43 N TYR S 5 28.415 13.658 18.732 1.00 0.00 N ATOM 44 CA TYR S 5 29.010 14.491 17.640 1.00 0.00 C ATOM 45 C TYR S 5 30.053 15.460 18.183 1.00 0.00 C ATOM 46 O TYR S 5 30.987 15.802 17.485 1.00 0.00 O ATOM 47 CB TYR S 5 27.830 15.268 17.058 1.00 0.00 C ATOM 48 CG TYR S 5 26.682 14.320 16.845 1.00 0.00 C ATOM 49 CD1 TYR S 5 26.939 13.013 16.426 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.370 14.740 17.083 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.877 12.119 16.239 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.308 13.850 16.899 1.00 0.00 C ATOM 53 CZ TYR S 5 24.560 12.538 16.477 1.00 0.00 C ATOM 54 OH TYR S 5 23.513 11.659 16.295 1.00 0.00 O ATOM 0 H TYR S 5 27.395 13.639 18.745 1.00 0.00 H new ATOM 0 HA TYR S 5 29.519 13.874 16.900 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.536 16.070 17.735 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.114 15.735 16.115 1.00 0.00 H new ATOM 0 HD1 TYR S 5 27.954 12.692 16.246 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.177 15.751 17.409 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.072 11.108 15.912 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.294 14.173 17.082 1.00 0.00 H new ATOM 0 HH TYR S 5 22.668 12.109 16.504 1.00 0.00 H new ATOM 64 N SER S 6 29.880 15.898 19.412 1.00 0.00 N ATOM 65 CA SER S 6 30.830 16.865 20.065 1.00 0.00 C ATOM 66 C SER S 6 32.025 17.198 19.168 1.00 0.00 C ATOM 67 O SER S 6 32.196 18.324 18.747 1.00 0.00 O ATOM 68 CB SER S 6 31.300 16.155 21.333 1.00 0.00 C ATOM 69 OG SER S 6 31.314 14.752 21.106 1.00 0.00 O ATOM 0 H SER S 6 29.099 15.618 20.005 1.00 0.00 H new ATOM 0 HA SER S 6 30.341 17.818 20.268 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.296 16.501 21.609 1.00 0.00 H new ATOM 0 HB3 SER S 6 30.637 16.394 22.165 1.00 0.00 H new ATOM 0 HG SER S 6 31.292 14.576 20.142 1.00 0.00 H new ATOM 75 N SER S 7 32.851 16.234 18.865 1.00 0.00 N ATOM 76 CA SER S 7 34.018 16.523 17.989 1.00 0.00 C ATOM 77 C SER S 7 34.466 15.273 17.223 1.00 0.00 C ATOM 78 O SER S 7 35.640 14.967 17.176 1.00 0.00 O ATOM 79 CB SER S 7 35.120 16.984 18.942 1.00 0.00 C ATOM 80 OG SER S 7 34.596 17.967 19.825 1.00 0.00 O ATOM 0 H SER S 7 32.769 15.268 19.183 1.00 0.00 H new ATOM 0 HA SER S 7 33.776 17.272 17.235 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.504 16.136 19.510 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.957 17.395 18.377 1.00 0.00 H new ATOM 0 HG SER S 7 35.300 18.264 20.439 1.00 0.00 H new ATOM 86 N LEU S 8 33.564 14.552 16.600 1.00 0.00 N ATOM 87 CA LEU S 8 34.028 13.348 15.835 1.00 0.00 C ATOM 88 C LEU S 8 34.930 13.821 14.708 1.00 0.00 C ATOM 89 O LEU S 8 35.001 14.997 14.413 1.00 0.00 O ATOM 90 CB LEU S 8 32.802 12.641 15.204 1.00 0.00 C ATOM 91 CG LEU S 8 31.517 12.915 15.976 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.459 11.887 15.570 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.803 12.781 17.465 1.00 0.00 C ATOM 0 H LEU S 8 32.561 14.734 16.585 1.00 0.00 H new ATOM 0 HA LEU S 8 34.555 12.664 16.500 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.683 12.976 14.174 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.982 11.566 15.171 1.00 0.00 H new ATOM 0 HG LEU S 8 31.154 13.919 15.756 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.537 12.078 16.119 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.267 11.966 14.500 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.818 10.884 15.801 1.00 0.00 H new ATOM 0 HD21 LEU S 8 30.891 12.975 18.030 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.154 11.772 17.679 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.569 13.501 17.755 1.00 0.00 H new ATOM 105 N THR S 9 35.582 12.925 14.040 1.00 0.00 N ATOM 106 CA THR S 9 36.420 13.354 12.897 1.00 0.00 C ATOM 107 C THR S 9 35.474 13.682 11.739 1.00 0.00 C ATOM 108 O THR S 9 34.376 13.161 11.664 1.00 0.00 O ATOM 109 CB THR S 9 37.304 12.150 12.559 1.00 0.00 C ATOM 110 OG1 THR S 9 36.805 10.996 13.222 1.00 0.00 O ATOM 111 CG2 THR S 9 38.738 12.423 13.014 1.00 0.00 C ATOM 0 H THR S 9 35.573 11.923 14.231 1.00 0.00 H new ATOM 0 HA THR S 9 37.036 14.229 13.105 1.00 0.00 H new ATOM 0 HB THR S 9 37.294 11.983 11.482 1.00 0.00 H new ATOM 0 HG1 THR S 9 37.277 10.202 12.896 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.366 11.565 12.773 1.00 0.00 H new ATOM 0 HG22 THR S 9 39.120 13.307 12.503 1.00 0.00 H new ATOM 0 HG23 THR S 9 38.752 12.592 14.091 1.00 0.00 H new ATOM 119 N VAL S 10 35.861 14.542 10.847 1.00 0.00 N ATOM 120 CA VAL S 10 34.943 14.892 9.729 1.00 0.00 C ATOM 121 C VAL S 10 34.391 13.607 9.105 1.00 0.00 C ATOM 122 O VAL S 10 33.294 13.580 8.578 1.00 0.00 O ATOM 123 CB VAL S 10 35.797 15.689 8.728 1.00 0.00 C ATOM 124 CG1 VAL S 10 37.225 15.138 8.688 1.00 0.00 C ATOM 125 CG2 VAL S 10 35.181 15.590 7.334 1.00 0.00 C ATOM 0 H VAL S 10 36.764 15.016 10.840 1.00 0.00 H new ATOM 0 HA VAL S 10 34.085 15.480 10.054 1.00 0.00 H new ATOM 0 HB VAL S 10 35.826 16.731 9.047 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.817 15.712 7.975 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.673 15.217 9.678 1.00 0.00 H new ATOM 0 HG13 VAL S 10 37.203 14.092 8.382 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.788 16.156 6.627 1.00 0.00 H new ATOM 0 HG22 VAL S 10 35.144 14.545 7.026 1.00 0.00 H new ATOM 0 HG23 VAL S 10 34.171 15.999 7.353 1.00 0.00 H new ATOM 135 N VAL S 11 35.131 12.537 9.181 1.00 0.00 N ATOM 136 CA VAL S 11 34.641 11.252 8.612 1.00 0.00 C ATOM 137 C VAL S 11 33.430 10.745 9.413 1.00 0.00 C ATOM 138 O VAL S 11 32.443 10.309 8.851 1.00 0.00 O ATOM 139 CB VAL S 11 35.830 10.293 8.738 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.339 8.843 8.748 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.772 10.500 7.550 1.00 0.00 C ATOM 0 H VAL S 11 36.054 12.497 9.613 1.00 0.00 H new ATOM 0 HA VAL S 11 34.308 11.348 7.579 1.00 0.00 H new ATOM 0 HB VAL S 11 36.356 10.497 9.671 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.192 8.171 8.838 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.667 8.692 9.593 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.807 8.632 7.820 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.620 9.820 7.635 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.237 10.299 6.622 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.131 11.529 7.546 1.00 0.00 H new ATOM 151 N GLN S 12 33.488 10.803 10.720 1.00 0.00 N ATOM 152 CA GLN S 12 32.314 10.315 11.520 1.00 0.00 C ATOM 153 C GLN S 12 31.160 11.302 11.392 1.00 0.00 C ATOM 154 O GLN S 12 30.031 10.913 11.180 1.00 0.00 O ATOM 155 CB GLN S 12 32.717 10.204 13.009 1.00 0.00 C ATOM 156 CG GLN S 12 34.224 10.330 13.213 1.00 0.00 C ATOM 157 CD GLN S 12 34.954 9.291 12.358 1.00 0.00 C ATOM 158 OE1 GLN S 12 35.648 9.636 11.424 1.00 0.00 O ATOM 159 NE2 GLN S 12 34.824 8.024 12.643 1.00 0.00 N ATOM 0 H GLN S 12 34.276 11.158 11.261 1.00 0.00 H new ATOM 0 HA GLN S 12 32.005 9.339 11.145 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.209 10.982 13.579 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.378 9.246 13.404 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.554 11.333 12.942 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.471 10.186 14.265 1.00 0.00 H new ATOM 0 HE21 GLN S 12 34.241 7.735 13.428 1.00 0.00 H new ATOM 0 HE22 GLN S 12 35.306 7.323 12.081 1.00 0.00 H new ATOM 168 N LEU S 13 31.425 12.577 11.500 1.00 0.00 N ATOM 169 CA LEU S 13 30.310 13.557 11.378 1.00 0.00 C ATOM 170 C LEU S 13 29.611 13.327 10.040 1.00 0.00 C ATOM 171 O LEU S 13 28.394 13.289 9.953 1.00 0.00 O ATOM 172 CB LEU S 13 30.972 14.940 11.404 1.00 0.00 C ATOM 173 CG LEU S 13 31.490 15.268 12.804 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.014 15.217 12.794 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.050 16.681 13.194 1.00 0.00 C ATOM 0 H LEU S 13 32.349 12.976 11.665 1.00 0.00 H new ATOM 0 HA LEU S 13 29.571 13.462 12.173 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.796 14.967 10.691 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.254 15.698 11.090 1.00 0.00 H new ATOM 0 HG LEU S 13 31.092 14.547 13.517 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.392 15.450 13.789 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.343 14.219 12.505 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.398 15.946 12.080 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.420 16.915 14.192 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.455 17.398 12.480 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.962 16.738 13.188 1.00 0.00 H new ATOM 187 N LYS S 14 30.375 13.138 8.999 1.00 0.00 N ATOM 188 CA LYS S 14 29.765 12.876 7.670 1.00 0.00 C ATOM 189 C LYS S 14 29.096 11.500 7.675 1.00 0.00 C ATOM 190 O LYS S 14 28.114 11.276 6.997 1.00 0.00 O ATOM 191 CB LYS S 14 30.934 12.904 6.684 1.00 0.00 C ATOM 192 CG LYS S 14 30.416 13.249 5.286 1.00 0.00 C ATOM 193 CD LYS S 14 31.592 13.640 4.389 1.00 0.00 C ATOM 194 CE LYS S 14 31.507 12.869 3.069 1.00 0.00 C ATOM 195 NZ LYS S 14 32.921 12.575 2.705 1.00 0.00 N ATOM 0 H LYS S 14 31.395 13.154 9.014 1.00 0.00 H new ATOM 0 HA LYS S 14 29.000 13.607 7.407 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.673 13.640 7.001 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.434 11.936 6.669 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.889 12.395 4.861 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.700 14.069 5.344 1.00 0.00 H new ATOM 0 HD2 LYS S 14 31.576 14.713 4.197 1.00 0.00 H new ATOM 0 HD3 LYS S 14 32.534 13.420 4.891 1.00 0.00 H new ATOM 0 HE2 LYS S 14 30.930 11.952 3.184 1.00 0.00 H new ATOM 0 HE3 LYS S 14 31.015 13.461 2.297 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 32.946 12.047 1.809 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 33.444 13.467 2.596 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 33.361 12.005 3.455 1.00 0.00 H new ATOM 209 N ASP S 15 29.623 10.570 8.433 1.00 0.00 N ATOM 210 CA ASP S 15 29.008 9.211 8.466 1.00 0.00 C ATOM 211 C ASP S 15 27.647 9.247 9.173 1.00 0.00 C ATOM 212 O ASP S 15 26.663 8.750 8.656 1.00 0.00 O ATOM 213 CB ASP S 15 29.996 8.349 9.253 1.00 0.00 C ATOM 214 CG ASP S 15 29.938 6.908 8.740 1.00 0.00 C ATOM 215 OD1 ASP S 15 30.315 6.690 7.601 1.00 0.00 O ATOM 216 OD2 ASP S 15 29.517 6.048 9.496 1.00 0.00 O ATOM 0 H ASP S 15 30.445 10.693 9.025 1.00 0.00 H new ATOM 0 HA ASP S 15 28.828 8.821 7.464 1.00 0.00 H new ATOM 0 HB2 ASP S 15 31.006 8.744 9.145 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.754 8.378 10.315 1.00 0.00 H new ATOM 221 N LEU S 16 27.567 9.830 10.343 1.00 0.00 N ATOM 222 CA LEU S 16 26.251 9.873 11.035 1.00 0.00 C ATOM 223 C LEU S 16 25.271 10.752 10.255 1.00 0.00 C ATOM 224 O LEU S 16 24.132 10.385 10.057 1.00 0.00 O ATOM 225 CB LEU S 16 26.484 10.438 12.447 1.00 0.00 C ATOM 226 CG LEU S 16 27.563 11.521 12.471 1.00 0.00 C ATOM 227 CD1 LEU S 16 26.992 12.780 13.112 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.742 11.026 13.313 1.00 0.00 C ATOM 0 H LEU S 16 28.343 10.269 10.838 1.00 0.00 H new ATOM 0 HA LEU S 16 25.818 8.875 11.098 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.550 10.851 12.829 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.772 9.628 13.117 1.00 0.00 H new ATOM 0 HG LEU S 16 27.893 11.739 11.455 1.00 0.00 H new ATOM 0 HD11 LEU S 16 27.756 13.557 13.132 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.137 13.128 12.532 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.674 12.557 14.130 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.518 11.791 13.337 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.403 10.821 14.328 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.145 10.114 12.874 1.00 0.00 H new ATOM 240 N LEU S 17 25.699 11.898 9.793 1.00 0.00 N ATOM 241 CA LEU S 17 24.771 12.767 9.017 1.00 0.00 C ATOM 242 C LEU S 17 24.365 12.057 7.725 1.00 0.00 C ATOM 243 O LEU S 17 23.226 12.123 7.301 1.00 0.00 O ATOM 244 CB LEU S 17 25.581 14.036 8.730 1.00 0.00 C ATOM 245 CG LEU S 17 25.342 15.133 9.792 1.00 0.00 C ATOM 246 CD1 LEU S 17 24.837 16.395 9.121 1.00 0.00 C ATOM 247 CD2 LEU S 17 24.309 14.730 10.851 1.00 0.00 C ATOM 0 H LEU S 17 26.642 12.266 9.919 1.00 0.00 H new ATOM 0 HA LEU S 17 23.848 12.996 9.550 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.642 13.788 8.698 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.314 14.421 7.746 1.00 0.00 H new ATOM 0 HG LEU S 17 26.301 15.291 10.286 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.670 17.165 9.874 1.00 0.00 H new ATOM 0 HD12 LEU S 17 25.577 16.745 8.401 1.00 0.00 H new ATOM 0 HD13 LEU S 17 23.901 16.183 8.605 1.00 0.00 H new ATOM 0 HD21 LEU S 17 24.186 15.542 11.567 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.354 14.525 10.368 1.00 0.00 H new ATOM 0 HD23 LEU S 17 24.652 13.836 11.372 1.00 0.00 H new ATOM 259 N THR S 18 25.275 11.356 7.110 1.00 0.00 N ATOM 260 CA THR S 18 24.918 10.623 5.866 1.00 0.00 C ATOM 261 C THR S 18 23.835 9.595 6.194 1.00 0.00 C ATOM 262 O THR S 18 22.858 9.454 5.485 1.00 0.00 O ATOM 263 CB THR S 18 26.208 9.930 5.422 1.00 0.00 C ATOM 264 OG1 THR S 18 27.110 10.897 4.903 1.00 0.00 O ATOM 265 CG2 THR S 18 25.889 8.895 4.343 1.00 0.00 C ATOM 0 H THR S 18 26.244 11.259 7.413 1.00 0.00 H new ATOM 0 HA THR S 18 24.532 11.275 5.082 1.00 0.00 H new ATOM 0 HB THR S 18 26.664 9.430 6.277 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.905 10.942 5.474 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.809 8.402 4.028 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.199 8.153 4.744 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.432 9.391 3.487 1.00 0.00 H new ATOM 273 N LYS S 19 23.999 8.884 7.279 1.00 0.00 N ATOM 274 CA LYS S 19 22.976 7.874 7.672 1.00 0.00 C ATOM 275 C LYS S 19 21.772 8.569 8.320 1.00 0.00 C ATOM 276 O LYS S 19 20.724 7.980 8.497 1.00 0.00 O ATOM 277 CB LYS S 19 23.681 6.968 8.681 1.00 0.00 C ATOM 278 CG LYS S 19 22.757 5.810 9.061 1.00 0.00 C ATOM 279 CD LYS S 19 22.821 5.581 10.573 1.00 0.00 C ATOM 280 CE LYS S 19 21.481 5.967 11.205 1.00 0.00 C ATOM 281 NZ LYS S 19 20.653 4.727 11.154 1.00 0.00 N ATOM 0 H LYS S 19 24.798 8.960 7.909 1.00 0.00 H new ATOM 0 HA LYS S 19 22.598 7.313 6.818 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.607 6.583 8.255 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.952 7.538 9.570 1.00 0.00 H new ATOM 0 HG2 LYS S 19 21.734 6.033 8.759 1.00 0.00 H new ATOM 0 HG3 LYS S 19 23.055 4.905 8.532 1.00 0.00 H new ATOM 0 HD2 LYS S 19 23.047 4.536 10.784 1.00 0.00 H new ATOM 0 HD3 LYS S 19 23.625 6.175 11.008 1.00 0.00 H new ATOM 0 HE2 LYS S 19 21.614 6.310 12.231 1.00 0.00 H new ATOM 0 HE3 LYS S 19 21.006 6.780 10.656 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 19.719 4.916 11.571 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 20.537 4.428 10.165 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 21.125 3.972 11.691 1.00 0.00 H new ATOM 295 N ARG S 20 21.916 9.818 8.677 1.00 0.00 N ATOM 296 CA ARG S 20 20.783 10.552 9.316 1.00 0.00 C ATOM 297 C ARG S 20 19.902 11.197 8.248 1.00 0.00 C ATOM 298 O ARG S 20 19.036 11.995 8.547 1.00 0.00 O ATOM 299 CB ARG S 20 21.447 11.642 10.165 1.00 0.00 C ATOM 300 CG ARG S 20 21.192 11.367 11.647 1.00 0.00 C ATOM 301 CD ARG S 20 21.963 12.383 12.492 1.00 0.00 C ATOM 302 NE ARG S 20 21.682 12.000 13.903 1.00 0.00 N ATOM 303 CZ ARG S 20 20.457 12.025 14.355 1.00 0.00 C ATOM 304 NH1 ARG S 20 19.641 12.970 13.978 1.00 0.00 N ATOM 305 NH2 ARG S 20 20.049 11.104 15.185 1.00 0.00 N ATOM 0 H ARG S 20 22.770 10.362 8.554 1.00 0.00 H new ATOM 0 HA ARG S 20 20.149 9.890 9.907 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.519 11.667 9.969 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.051 12.620 9.893 1.00 0.00 H new ATOM 0 HG2 ARG S 20 20.126 11.433 11.862 1.00 0.00 H new ATOM 0 HG3 ARG S 20 21.506 10.354 11.900 1.00 0.00 H new ATOM 0 HD2 ARG S 20 23.031 12.346 12.278 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.632 13.401 12.286 1.00 0.00 H new ATOM 0 HE ARG S 20 22.446 11.718 14.517 1.00 0.00 H new ATOM 0 HH11 ARG S 20 19.959 13.690 13.330 1.00 0.00 H new ATOM 0 HH12 ARG S 20 18.684 12.989 14.331 1.00 0.00 H new ATOM 0 HH21 ARG S 20 20.687 10.365 15.480 1.00 0.00 H new ATOM 0 HH22 ARG S 20 19.092 11.123 15.538 1.00 0.00 H new ATOM 319 N ASN S 21 20.133 10.890 7.002 1.00 0.00 N ATOM 320 CA ASN S 21 19.326 11.527 5.934 1.00 0.00 C ATOM 321 C ASN S 21 19.627 13.019 5.963 1.00 0.00 C ATOM 322 O ASN S 21 18.891 13.835 5.444 1.00 0.00 O ATOM 323 CB ASN S 21 17.868 11.253 6.308 1.00 0.00 C ATOM 324 CG ASN S 21 17.122 10.711 5.087 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.181 9.532 4.800 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.418 11.527 4.352 1.00 0.00 N ATOM 0 H ASN S 21 20.842 10.230 6.682 1.00 0.00 H new ATOM 0 HA ASN S 21 19.540 11.150 4.934 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.820 10.534 7.126 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.393 12.169 6.661 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.917 11.175 3.536 1.00 0.00 H new ATOM 0 HD22 ASN S 21 16.369 12.517 4.593 1.00 0.00 H new ATOM 333 N LEU S 22 20.718 13.369 6.588 1.00 0.00 N ATOM 334 CA LEU S 22 21.107 14.791 6.691 1.00 0.00 C ATOM 335 C LEU S 22 22.631 14.887 6.682 1.00 0.00 C ATOM 336 O LEU S 22 23.284 14.433 7.596 1.00 0.00 O ATOM 337 CB LEU S 22 20.538 15.244 8.039 1.00 0.00 C ATOM 338 CG LEU S 22 20.743 16.751 8.240 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.131 16.992 8.827 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.614 17.491 6.903 1.00 0.00 C ATOM 0 H LEU S 22 21.361 12.716 7.036 1.00 0.00 H new ATOM 0 HA LEU S 22 20.737 15.406 5.871 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.475 15.008 8.088 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.024 14.696 8.846 1.00 0.00 H new ATOM 0 HG LEU S 22 19.980 17.128 8.922 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.284 18.061 8.973 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.215 16.480 9.785 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.887 16.607 8.143 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.762 18.559 7.063 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.367 17.120 6.208 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.621 17.320 6.487 1.00 0.00 H new ATOM 352 N SER S 23 23.205 15.436 5.645 1.00 0.00 N ATOM 353 CA SER S 23 24.677 15.523 5.567 1.00 0.00 C ATOM 354 C SER S 23 25.221 16.722 6.336 1.00 0.00 C ATOM 355 O SER S 23 24.485 17.546 6.840 1.00 0.00 O ATOM 356 CB SER S 23 24.995 15.688 4.093 1.00 0.00 C ATOM 357 OG SER S 23 23.828 15.437 3.319 1.00 0.00 O ATOM 0 H SER S 23 22.706 15.829 4.847 1.00 0.00 H new ATOM 0 HA SER S 23 25.133 14.636 6.007 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.360 16.697 3.901 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.790 15.001 3.803 1.00 0.00 H new ATOM 0 HG SER S 23 24.037 15.546 2.368 1.00 0.00 H new ATOM 363 N VAL S 24 26.517 16.827 6.410 1.00 0.00 N ATOM 364 CA VAL S 24 27.136 17.971 7.135 1.00 0.00 C ATOM 365 C VAL S 24 27.827 18.908 6.146 1.00 0.00 C ATOM 366 O VAL S 24 28.820 18.561 5.537 1.00 0.00 O ATOM 367 CB VAL S 24 28.168 17.382 8.106 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.770 17.723 9.539 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.256 15.858 7.969 1.00 0.00 C ATOM 0 H VAL S 24 27.177 16.168 5.998 1.00 0.00 H new ATOM 0 HA VAL S 24 26.380 18.545 7.670 1.00 0.00 H new ATOM 0 HB VAL S 24 29.140 17.812 7.865 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.503 17.305 10.229 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.735 18.806 9.659 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.788 17.302 9.754 1.00 0.00 H new ATOM 0 HG21 VAL S 24 28.996 15.472 8.670 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.284 15.416 8.187 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.551 15.601 6.952 1.00 0.00 H new ATOM 412 N LYS S 28 35.137 21.557 9.659 1.00 0.00 N ATOM 413 CA LYS S 28 35.014 20.592 10.793 1.00 0.00 C ATOM 414 C LYS S 28 34.115 21.169 11.888 1.00 0.00 C ATOM 415 O LYS S 28 33.230 20.502 12.384 1.00 0.00 O ATOM 416 CB LYS S 28 36.438 20.396 11.320 1.00 0.00 C ATOM 417 CG LYS S 28 36.959 18.995 10.958 1.00 0.00 C ATOM 418 CD LYS S 28 35.921 17.910 11.294 1.00 0.00 C ATOM 419 CE LYS S 28 35.398 18.085 12.725 1.00 0.00 C ATOM 420 NZ LYS S 28 33.916 18.025 12.602 1.00 0.00 N ATOM 0 HA LYS S 28 34.567 19.650 10.476 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.096 21.155 10.898 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.453 20.527 12.402 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.198 18.957 9.895 1.00 0.00 H new ATOM 0 HG3 LYS S 28 37.884 18.797 11.500 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.091 17.963 10.589 1.00 0.00 H new ATOM 0 HD3 LYS S 28 36.370 16.923 11.184 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.772 17.299 13.381 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.721 19.035 13.150 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 33.526 17.455 13.379 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 33.525 18.987 12.648 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 33.660 17.591 11.692 1.00 0.00 H new ATOM 434 N ASN S 29 34.318 22.399 12.274 1.00 0.00 N ATOM 435 CA ASN S 29 33.439 22.970 13.330 1.00 0.00 C ATOM 436 C ASN S 29 32.012 23.042 12.800 1.00 0.00 C ATOM 437 O ASN S 29 31.068 22.738 13.497 1.00 0.00 O ATOM 438 CB ASN S 29 33.977 24.365 13.629 1.00 0.00 C ATOM 439 CG ASN S 29 35.504 24.324 13.702 1.00 0.00 C ATOM 440 OD1 ASN S 29 36.172 24.306 12.687 1.00 0.00 O ATOM 441 ND2 ASN S 29 36.090 24.308 14.868 1.00 0.00 N ATOM 0 H ASN S 29 35.040 23.022 11.912 1.00 0.00 H new ATOM 0 HA ASN S 29 33.431 22.362 14.235 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.659 25.062 12.853 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.568 24.729 14.572 1.00 0.00 H new ATOM 0 HD21 ASN S 29 37.108 24.280 14.927 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.530 24.323 15.720 1.00 0.00 H new ATOM 448 N GLU S 30 31.845 23.415 11.559 1.00 0.00 N ATOM 449 CA GLU S 30 30.471 23.466 10.990 1.00 0.00 C ATOM 450 C GLU S 30 29.861 22.072 11.094 1.00 0.00 C ATOM 451 O GLU S 30 28.704 21.908 11.428 1.00 0.00 O ATOM 452 CB GLU S 30 30.646 23.874 9.528 1.00 0.00 C ATOM 453 CG GLU S 30 30.926 25.375 9.447 1.00 0.00 C ATOM 454 CD GLU S 30 29.602 26.138 9.386 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.786 25.803 8.544 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.426 27.045 10.183 1.00 0.00 O ATOM 0 H GLU S 30 32.594 23.684 10.921 1.00 0.00 H new ATOM 0 HA GLU S 30 29.816 24.165 11.510 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.467 23.315 9.079 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.748 23.630 8.961 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.503 25.695 10.314 1.00 0.00 H new ATOM 0 HG3 GLU S 30 31.527 25.597 8.565 1.00 0.00 H new ATOM 463 N LEU S 31 30.651 21.062 10.842 1.00 0.00 N ATOM 464 CA LEU S 31 30.148 19.673 10.962 1.00 0.00 C ATOM 465 C LEU S 31 29.709 19.455 12.407 1.00 0.00 C ATOM 466 O LEU S 31 28.630 18.971 12.688 1.00 0.00 O ATOM 467 CB LEU S 31 31.375 18.805 10.650 1.00 0.00 C ATOM 468 CG LEU S 31 31.530 18.527 9.145 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.039 17.110 8.844 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.743 19.545 8.305 1.00 0.00 C ATOM 0 H LEU S 31 31.627 21.145 10.557 1.00 0.00 H new ATOM 0 HA LEU S 31 29.307 19.447 10.307 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.272 19.303 11.019 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.293 17.859 11.185 1.00 0.00 H new ATOM 0 HG LEU S 31 32.583 18.621 8.880 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.146 16.906 7.779 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.630 16.392 9.412 1.00 0.00 H new ATOM 0 HD13 LEU S 31 29.990 17.021 9.127 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.873 19.321 7.246 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.685 19.487 8.561 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.112 20.550 8.511 1.00 0.00 H new ATOM 482 N VAL S 32 30.552 19.841 13.321 1.00 0.00 N ATOM 483 CA VAL S 32 30.234 19.697 14.765 1.00 0.00 C ATOM 484 C VAL S 32 28.950 20.480 15.086 1.00 0.00 C ATOM 485 O VAL S 32 28.058 19.997 15.765 1.00 0.00 O ATOM 486 CB VAL S 32 31.492 20.280 15.455 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.156 21.470 16.366 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.177 19.183 16.276 1.00 0.00 C ATOM 0 H VAL S 32 31.462 20.257 13.124 1.00 0.00 H new ATOM 0 HA VAL S 32 30.035 18.677 15.095 1.00 0.00 H new ATOM 0 HB VAL S 32 32.159 20.643 14.674 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.070 21.844 16.827 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.697 22.262 15.775 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.463 21.149 17.143 1.00 0.00 H new ATOM 0 HG21 VAL S 32 33.063 19.592 16.762 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.487 18.810 17.033 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.470 18.365 15.618 1.00 0.00 H new ATOM 498 N GLN S 33 28.849 21.679 14.582 1.00 0.00 N ATOM 499 CA GLN S 33 27.635 22.503 14.833 1.00 0.00 C ATOM 500 C GLN S 33 26.418 21.880 14.150 1.00 0.00 C ATOM 501 O GLN S 33 25.322 21.920 14.669 1.00 0.00 O ATOM 502 CB GLN S 33 27.952 23.868 14.223 1.00 0.00 C ATOM 503 CG GLN S 33 28.602 24.761 15.282 1.00 0.00 C ATOM 504 CD GLN S 33 28.528 26.222 14.833 1.00 0.00 C ATOM 505 OE1 GLN S 33 28.939 26.555 13.739 1.00 0.00 O ATOM 506 NE2 GLN S 33 28.017 27.113 15.637 1.00 0.00 N ATOM 0 H GLN S 33 29.561 22.125 14.003 1.00 0.00 H new ATOM 0 HA GLN S 33 27.398 22.574 15.895 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.621 23.751 13.370 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.039 24.333 13.850 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.094 24.637 16.239 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.641 24.468 15.432 1.00 0.00 H new ATOM 0 HE21 GLN S 33 27.672 26.833 16.555 1.00 0.00 H new ATOM 0 HE22 GLN S 33 27.962 28.090 15.347 1.00 0.00 H new ATOM 515 N ARG S 34 26.591 21.307 12.989 1.00 0.00 N ATOM 516 CA ARG S 34 25.423 20.694 12.298 1.00 0.00 C ATOM 517 C ARG S 34 24.903 19.504 13.108 1.00 0.00 C ATOM 518 O ARG S 34 23.711 19.332 13.265 1.00 0.00 O ATOM 519 CB ARG S 34 25.943 20.224 10.926 1.00 0.00 C ATOM 520 CG ARG S 34 25.044 19.100 10.382 1.00 0.00 C ATOM 521 CD ARG S 34 24.456 19.489 9.023 1.00 0.00 C ATOM 522 NE ARG S 34 23.943 20.875 9.205 1.00 0.00 N ATOM 523 CZ ARG S 34 23.793 21.657 8.172 1.00 0.00 C ATOM 524 NH1 ARG S 34 23.024 21.293 7.183 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.412 22.805 8.127 1.00 0.00 N ATOM 0 H ARG S 34 27.481 21.238 12.495 1.00 0.00 H new ATOM 0 HA ARG S 34 24.600 21.400 12.190 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.958 21.060 10.227 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.969 19.868 11.019 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.621 18.181 10.285 1.00 0.00 H new ATOM 0 HG3 ARG S 34 24.239 18.897 11.088 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.213 19.448 8.240 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.657 18.808 8.730 1.00 0.00 H new ATOM 0 HE ARG S 34 23.709 21.213 10.138 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.539 20.396 7.217 1.00 0.00 H new ATOM 0 HH12 ARG S 34 22.907 21.905 6.376 1.00 0.00 H new ATOM 0 HH21 ARG S 34 25.013 23.091 8.900 1.00 0.00 H new ATOM 0 HH22 ARG S 34 24.295 23.416 7.319 1.00 0.00 H new ATOM 539 N LEU S 35 25.772 18.666 13.604 1.00 0.00 N ATOM 540 CA LEU S 35 25.271 17.490 14.368 1.00 0.00 C ATOM 541 C LEU S 35 24.648 17.934 15.688 1.00 0.00 C ATOM 542 O LEU S 35 23.569 17.514 16.046 1.00 0.00 O ATOM 543 CB LEU S 35 26.483 16.622 14.690 1.00 0.00 C ATOM 544 CG LEU S 35 27.299 16.336 13.442 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.568 15.585 13.837 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.469 15.477 12.507 1.00 0.00 C ATOM 0 H LEU S 35 26.785 18.741 13.516 1.00 0.00 H new ATOM 0 HA LEU S 35 24.520 16.959 13.783 1.00 0.00 H new ATOM 0 HB2 LEU S 35 27.107 17.124 15.429 1.00 0.00 H new ATOM 0 HB3 LEU S 35 26.154 15.683 15.136 1.00 0.00 H new ATOM 0 HG LEU S 35 27.570 17.267 12.945 1.00 0.00 H new ATOM 0 HD11 LEU S 35 29.159 15.376 12.946 1.00 0.00 H new ATOM 0 HD12 LEU S 35 29.153 16.195 14.525 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.299 14.647 14.322 1.00 0.00 H new ATOM 0 HD21 LEU S 35 27.042 15.263 11.605 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.212 14.542 13.004 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.556 16.008 12.239 1.00 0.00 H new ATOM 558 N ILE S 36 25.336 18.766 16.426 1.00 0.00 N ATOM 559 CA ILE S 36 24.788 19.214 17.738 1.00 0.00 C ATOM 560 C ILE S 36 23.602 20.158 17.529 1.00 0.00 C ATOM 561 O ILE S 36 22.576 20.026 18.165 1.00 0.00 O ATOM 562 CB ILE S 36 25.953 19.923 18.431 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.027 18.891 18.788 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.460 20.595 19.712 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.375 19.334 18.219 1.00 0.00 C ATOM 0 H ILE S 36 26.247 19.152 16.178 1.00 0.00 H new ATOM 0 HA ILE S 36 24.412 18.385 18.337 1.00 0.00 H new ATOM 0 HB ILE S 36 26.367 20.678 17.762 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.096 18.783 19.870 1.00 0.00 H new ATOM 0 HG13 ILE S 36 26.755 17.915 18.387 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.293 21.099 20.202 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.688 21.325 19.466 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.046 19.841 20.382 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.137 18.598 18.474 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.302 19.419 17.135 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.648 20.301 18.641 1.00 0.00 H new ATOM 577 N LYS S 37 23.723 21.100 16.635 1.00 0.00 N ATOM 578 CA LYS S 37 22.586 22.032 16.387 1.00 0.00 C ATOM 579 C LYS S 37 21.386 21.237 15.871 1.00 0.00 C ATOM 580 O LYS S 37 20.265 21.432 16.298 1.00 0.00 O ATOM 581 CB LYS S 37 23.088 23.004 15.318 1.00 0.00 C ATOM 582 CG LYS S 37 22.120 24.182 15.200 1.00 0.00 C ATOM 583 CD LYS S 37 22.869 25.488 15.472 1.00 0.00 C ATOM 584 CE LYS S 37 22.684 25.888 16.937 1.00 0.00 C ATOM 585 NZ LYS S 37 23.150 27.300 17.012 1.00 0.00 N ATOM 0 H LYS S 37 24.555 21.265 16.068 1.00 0.00 H new ATOM 0 HA LYS S 37 22.269 22.559 17.287 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.084 23.363 15.578 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.173 22.493 14.359 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.678 24.205 14.204 1.00 0.00 H new ATOM 0 HG3 LYS S 37 21.301 24.066 15.910 1.00 0.00 H new ATOM 0 HD2 LYS S 37 23.929 25.365 15.249 1.00 0.00 H new ATOM 0 HD3 LYS S 37 22.495 26.277 14.819 1.00 0.00 H new ATOM 0 HE2 LYS S 37 21.641 25.800 17.242 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.265 25.245 17.598 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 23.054 27.646 17.988 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 24.148 27.352 16.723 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 22.574 27.890 16.378 1.00 0.00 H new ATOM 599 N ASP S 38 21.622 20.331 14.963 1.00 0.00 N ATOM 600 CA ASP S 38 20.508 19.503 14.421 1.00 0.00 C ATOM 601 C ASP S 38 20.039 18.509 15.485 1.00 0.00 C ATOM 602 O ASP S 38 18.870 18.197 15.590 1.00 0.00 O ATOM 603 CB ASP S 38 21.115 18.764 13.227 1.00 0.00 C ATOM 604 CG ASP S 38 20.077 17.810 12.634 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.257 18.267 11.855 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.119 16.637 12.970 1.00 0.00 O ATOM 0 H ASP S 38 22.542 20.128 14.572 1.00 0.00 H new ATOM 0 HA ASP S 38 19.642 20.099 14.133 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.441 19.479 12.471 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.998 18.207 13.541 1.00 0.00 H new ATOM 611 N ASP S 39 20.952 18.007 16.271 1.00 0.00 N ATOM 612 CA ASP S 39 20.578 17.029 17.331 1.00 0.00 C ATOM 613 C ASP S 39 19.840 17.734 18.474 1.00 0.00 C ATOM 614 O ASP S 39 18.840 17.253 18.969 1.00 0.00 O ATOM 615 CB ASP S 39 21.911 16.448 17.813 1.00 0.00 C ATOM 616 CG ASP S 39 21.725 15.795 19.185 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.303 14.651 19.222 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.006 16.451 20.175 1.00 0.00 O ATOM 0 H ASP S 39 21.945 18.234 16.224 1.00 0.00 H new ATOM 0 HA ASP S 39 19.905 16.254 16.964 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.278 15.713 17.097 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.661 17.236 17.874 1.00 0.00 H new