USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 448 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 ASN : amide:sc= -4.79! C(o=-9.5!,f=-2.8!) USER MOD Set 1.2: A 57 ASN : amide:sc= -4.67! K(o=-9.5!,f=-2.8) USER MOD Set 2.1: A 16 SER OG : rot -160:sc= -0.0799 USER MOD Set 2.2: A 28 MET CE :methyl -143:sc= -0.151 (180deg=-1.12) USER MOD Set 3.1: A 8 LYS NZ :NH3+ 165:sc= -1.73! (180deg=-2.64!) USER MOD Set 3.2: A 10 TYR OH : rot 15:sc= 0.911 USER MOD Single : A 9 THR OG1 : rot 3:sc= 0.247 USER MOD Single : A 13 GLN : amide:sc= -2.97! K(o=-3!,f=-1.5) USER MOD Single : A 17 LYS NZ :NH3+ -151:sc= -0.942 (180deg=-1.67) USER MOD Single : A 19 HIS : no HE2:sc= -2.02 K(o=-2,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 129:sc= -0.231 (180deg=-1.05) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.223 (180deg=-0.853) USER MOD Single : A 26 MET CE :methyl 180:sc= -0.0903 (180deg=-0.0903) USER MOD Single : A 30 ASN : amide:sc= -5.5! C(o=-5.5!,f=-15!) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.16) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -56:sc= 0.891 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -141:sc= -0.0171 (180deg=-0.363) USER MOD Single : A 42 LYS NZ :NH3+ -136:sc= -0.263 (180deg=-1.35!) USER MOD Single : A 44 MET CE :methyl 147:sc= -2.44 (180deg=-4.67!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0578 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -2.05! (180deg=-2.92!) USER MOD Single : A 54 MET CE :methyl 163:sc= -2.66 (180deg=-3.73) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.987 2.760 -5.449 1.00 0.00 N ATOM 105 CA LYS A 8 -6.286 1.414 -4.956 1.00 0.00 C ATOM 106 C LYS A 8 -6.451 1.426 -3.440 1.00 0.00 C ATOM 107 O LYS A 8 -5.747 2.152 -2.736 1.00 0.00 O ATOM 108 CB LYS A 8 -5.151 0.457 -5.336 1.00 0.00 C ATOM 109 CG LYS A 8 -5.621 -1.007 -5.196 1.00 0.00 C ATOM 110 CD LYS A 8 -6.301 -1.483 -6.495 1.00 0.00 C ATOM 111 CE LYS A 8 -5.251 -1.987 -7.493 1.00 0.00 C ATOM 112 NZ LYS A 8 -4.462 -3.091 -6.874 1.00 0.00 N ATOM 0 HA LYS A 8 -7.217 1.077 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.832 0.648 -6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.287 0.633 -4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.769 -1.648 -4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.317 -1.093 -4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.011 -2.279 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.869 -0.664 -6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.738 -2.340 -8.402 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.589 -1.171 -7.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.935 -3.598 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.794 -2.695 -6.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.106 -3.751 -6.394 1.00 0.00 H new ATOM 126 N THR A 9 -7.384 0.620 -2.940 1.00 0.00 N ATOM 127 CA THR A 9 -7.632 0.547 -1.503 1.00 0.00 C ATOM 128 C THR A 9 -8.226 -0.808 -1.124 1.00 0.00 C ATOM 129 O THR A 9 -9.369 -1.112 -1.464 1.00 0.00 O ATOM 130 CB THR A 9 -8.591 1.667 -1.083 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.952 2.923 -1.258 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.988 1.496 0.387 1.00 0.00 C ATOM 0 H THR A 9 -7.977 0.012 -3.504 1.00 0.00 H new ATOM 0 HA THR A 9 -6.682 0.667 -0.983 1.00 0.00 H new ATOM 0 HB THR A 9 -9.488 1.620 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.064 2.787 -1.650 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.669 2.297 0.675 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.482 0.534 0.521 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.096 1.536 1.012 1.00 0.00 H new ATOM 140 N TYR A 10 -7.442 -1.614 -0.409 1.00 0.00 N ATOM 141 CA TYR A 10 -7.892 -2.938 0.031 1.00 0.00 C ATOM 142 C TYR A 10 -8.162 -2.926 1.535 1.00 0.00 C ATOM 143 O TYR A 10 -7.231 -2.910 2.340 1.00 0.00 O ATOM 144 CB TYR A 10 -6.821 -3.991 -0.284 1.00 0.00 C ATOM 145 CG TYR A 10 -6.641 -4.134 -1.785 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.712 -4.554 -2.589 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.397 -3.857 -2.374 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.540 -4.692 -3.971 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.229 -3.998 -3.758 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.301 -4.416 -4.555 1.00 0.00 C ATOM 151 OH TYR A 10 -6.134 -4.555 -5.917 1.00 0.00 O ATOM 0 H TYR A 10 -6.493 -1.376 -0.121 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.811 -3.187 -0.500 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.875 -3.705 0.176 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.108 -4.950 0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.670 -4.771 -2.141 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.569 -3.535 -1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.367 -5.013 -4.587 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.272 -3.784 -4.210 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.011 -4.617 -6.350 1.00 0.00 H new ATOM 161 N ASP A 11 -9.441 -2.925 1.909 1.00 0.00 N ATOM 162 CA ASP A 11 -9.816 -2.908 3.320 1.00 0.00 C ATOM 163 C ASP A 11 -9.507 -4.244 3.983 1.00 0.00 C ATOM 164 O ASP A 11 -10.372 -5.111 4.088 1.00 0.00 O ATOM 165 CB ASP A 11 -11.302 -2.610 3.465 1.00 0.00 C ATOM 166 CG ASP A 11 -11.590 -1.168 3.062 1.00 0.00 C ATOM 167 OD1 ASP A 11 -10.960 -0.698 2.129 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.436 -0.555 3.691 1.00 0.00 O ATOM 0 H ASP A 11 -10.228 -2.936 1.260 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.235 -2.128 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.880 -3.292 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.615 -2.777 4.496 1.00 0.00 H new ATOM 173 N LEU A 12 -8.270 -4.391 4.434 1.00 0.00 N ATOM 174 CA LEU A 12 -7.829 -5.617 5.097 1.00 0.00 C ATOM 175 C LEU A 12 -8.715 -5.928 6.305 1.00 0.00 C ATOM 176 O LEU A 12 -9.423 -5.058 6.812 1.00 0.00 O ATOM 177 CB LEU A 12 -6.352 -5.451 5.534 1.00 0.00 C ATOM 178 CG LEU A 12 -5.397 -6.255 4.617 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.716 -6.008 3.126 1.00 0.00 C ATOM 180 CD2 LEU A 12 -3.943 -5.846 4.918 1.00 0.00 C ATOM 0 H LEU A 12 -7.548 -3.675 4.354 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.911 -6.452 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.080 -4.396 5.509 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.236 -5.786 6.565 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.533 -7.318 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.030 -6.585 2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.740 -6.317 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.603 -4.947 2.901 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.266 -6.409 4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.819 -4.780 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.714 -6.060 5.962 1.00 0.00 H new ATOM 192 N GLN A 13 -8.659 -7.179 6.754 1.00 0.00 N ATOM 193 CA GLN A 13 -9.450 -7.605 7.903 1.00 0.00 C ATOM 194 C GLN A 13 -8.791 -7.156 9.202 1.00 0.00 C ATOM 195 O GLN A 13 -9.438 -7.089 10.247 1.00 0.00 O ATOM 196 CB GLN A 13 -9.591 -9.131 7.901 1.00 0.00 C ATOM 197 CG GLN A 13 -10.574 -9.559 6.805 1.00 0.00 C ATOM 198 CD GLN A 13 -12.008 -9.302 7.258 1.00 0.00 C ATOM 199 OE1 GLN A 13 -12.954 -9.681 6.569 1.00 0.00 O ATOM 200 NE2 GLN A 13 -12.226 -8.679 8.384 1.00 0.00 N ATOM 0 H GLN A 13 -8.079 -7.910 6.343 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.437 -7.148 7.832 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.619 -9.595 7.733 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.944 -9.474 8.873 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -10.370 -9.008 5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.440 -10.617 6.578 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -11.440 -8.366 8.954 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -13.182 -8.506 8.694 1.00 0.00 H new ATOM 209 N ASP A 14 -7.500 -6.848 9.129 1.00 0.00 N ATOM 210 CA ASP A 14 -6.762 -6.405 10.306 1.00 0.00 C ATOM 211 C ASP A 14 -7.063 -4.941 10.603 1.00 0.00 C ATOM 212 O ASP A 14 -6.363 -4.299 11.386 1.00 0.00 O ATOM 213 CB ASP A 14 -5.261 -6.585 10.079 1.00 0.00 C ATOM 214 CG ASP A 14 -4.951 -8.046 9.773 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.444 -8.898 10.494 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.223 -8.290 8.825 1.00 0.00 O ATOM 0 H ASP A 14 -6.947 -6.896 8.274 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.074 -7.009 11.158 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.932 -5.954 9.253 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.710 -6.265 10.964 1.00 0.00 H new ATOM 221 N GLY A 15 -8.108 -4.418 9.972 1.00 0.00 N ATOM 222 CA GLY A 15 -8.492 -3.026 10.174 1.00 0.00 C ATOM 223 C GLY A 15 -7.529 -2.092 9.451 1.00 0.00 C ATOM 224 O GLY A 15 -7.752 -0.883 9.384 1.00 0.00 O ATOM 0 H GLY A 15 -8.701 -4.933 9.321 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.506 -2.866 9.807 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.499 -2.796 11.239 1.00 0.00 H new ATOM 228 N SER A 16 -6.458 -2.662 8.908 1.00 0.00 N ATOM 229 CA SER A 16 -5.466 -1.870 8.189 1.00 0.00 C ATOM 230 C SER A 16 -6.001 -1.461 6.822 1.00 0.00 C ATOM 231 O SER A 16 -7.192 -1.603 6.543 1.00 0.00 O ATOM 232 CB SER A 16 -4.181 -2.679 8.014 1.00 0.00 C ATOM 233 OG SER A 16 -4.485 -3.912 7.375 1.00 0.00 O ATOM 0 H SER A 16 -6.256 -3.661 8.951 1.00 0.00 H new ATOM 0 HA SER A 16 -5.253 -0.972 8.769 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.461 -2.116 7.420 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.719 -2.863 8.984 1.00 0.00 H new ATOM 0 HG SER A 16 -3.762 -4.553 7.540 1.00 0.00 H new ATOM 239 N LYS A 17 -5.115 -0.950 5.974 1.00 0.00 N ATOM 240 CA LYS A 17 -5.511 -0.523 4.639 1.00 0.00 C ATOM 241 C LYS A 17 -4.290 -0.441 3.727 1.00 0.00 C ATOM 242 O LYS A 17 -3.331 0.273 4.020 1.00 0.00 O ATOM 243 CB LYS A 17 -6.186 0.848 4.723 1.00 0.00 C ATOM 244 CG LYS A 17 -6.834 1.197 3.379 1.00 0.00 C ATOM 245 CD LYS A 17 -7.160 2.692 3.345 1.00 0.00 C ATOM 246 CE LYS A 17 -8.069 3.049 4.525 1.00 0.00 C ATOM 247 NZ LYS A 17 -9.114 1.998 4.685 1.00 0.00 N ATOM 0 H LYS A 17 -4.125 -0.822 6.186 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.210 -1.250 4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.941 0.843 5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.452 1.608 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.161 0.942 2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.743 0.612 3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.241 3.276 3.392 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.651 2.946 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.480 3.133 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.537 4.019 4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.971 2.420 5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.341 1.590 3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.760 1.249 5.314 1.00 0.00 H new ATOM 261 N VAL A 18 -4.331 -1.182 2.619 1.00 0.00 N ATOM 262 CA VAL A 18 -3.218 -1.193 1.665 1.00 0.00 C ATOM 263 C VAL A 18 -3.464 -0.197 0.526 1.00 0.00 C ATOM 264 O VAL A 18 -4.605 0.034 0.123 1.00 0.00 O ATOM 265 CB VAL A 18 -3.047 -2.608 1.071 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.584 -2.845 0.678 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.479 -3.659 2.099 1.00 0.00 C ATOM 0 H VAL A 18 -5.116 -1.779 2.360 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.313 -0.903 2.199 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.672 -2.692 0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.477 -3.846 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.283 -2.108 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.950 -2.750 1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.356 -4.655 1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.863 -3.567 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.525 -3.503 2.361 1.00 0.00 H new ATOM 277 N HIS A 19 -2.378 0.358 -0.008 1.00 0.00 N ATOM 278 CA HIS A 19 -2.457 1.297 -1.131 1.00 0.00 C ATOM 279 C HIS A 19 -1.279 1.048 -2.068 1.00 0.00 C ATOM 280 O HIS A 19 -0.122 1.151 -1.665 1.00 0.00 O ATOM 281 CB HIS A 19 -2.456 2.757 -0.631 1.00 0.00 C ATOM 282 CG HIS A 19 -1.726 2.861 0.682 1.00 0.00 C ATOM 283 ND1 HIS A 19 -2.345 3.345 1.824 1.00 0.00 N ATOM 284 CD2 HIS A 19 -0.431 2.577 1.050 1.00 0.00 C ATOM 285 CE1 HIS A 19 -1.436 3.340 2.812 1.00 0.00 C ATOM 286 NE2 HIS A 19 -0.253 2.881 2.397 1.00 0.00 N ATOM 0 H HIS A 19 -1.429 0.175 0.318 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.391 1.136 -1.669 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.981 3.401 -1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.481 3.109 -0.514 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -3.315 3.650 1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.330 2.180 0.395 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.638 3.668 3.821 1.00 0.00 H new ATOM 295 N VAL A 20 -1.581 0.690 -3.314 1.00 0.00 N ATOM 296 CA VAL A 20 -0.534 0.395 -4.291 1.00 0.00 C ATOM 297 C VAL A 20 -0.050 1.670 -4.981 1.00 0.00 C ATOM 298 O VAL A 20 -0.767 2.669 -5.044 1.00 0.00 O ATOM 299 CB VAL A 20 -1.021 -0.646 -5.341 1.00 0.00 C ATOM 300 CG1 VAL A 20 -2.027 -1.629 -4.720 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.685 0.054 -6.535 1.00 0.00 C ATOM 0 H VAL A 20 -2.533 0.598 -3.669 1.00 0.00 H new ATOM 0 HA VAL A 20 0.307 -0.039 -3.750 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.144 -1.196 -5.682 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.350 -2.345 -5.476 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.554 -2.161 -3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.891 -1.079 -4.348 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.017 -0.693 -7.256 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.543 0.630 -6.188 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.967 0.722 -7.010 1.00 0.00 H new ATOM 311 N PHE A 21 1.174 1.615 -5.500 1.00 0.00 N ATOM 312 CA PHE A 21 1.773 2.754 -6.195 1.00 0.00 C ATOM 313 C PHE A 21 1.646 2.581 -7.706 1.00 0.00 C ATOM 314 O PHE A 21 0.864 1.760 -8.182 1.00 0.00 O ATOM 315 CB PHE A 21 3.248 2.863 -5.812 1.00 0.00 C ATOM 316 CG PHE A 21 3.356 3.190 -4.343 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.309 4.521 -3.916 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.499 2.158 -3.407 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.404 4.822 -2.551 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.595 2.459 -2.044 1.00 0.00 C ATOM 321 CZ PHE A 21 3.547 3.791 -1.616 1.00 0.00 C ATOM 0 H PHE A 21 1.773 0.791 -5.453 1.00 0.00 H new ATOM 0 HA PHE A 21 1.249 3.664 -5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.762 1.926 -6.027 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.734 3.637 -6.406 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.200 5.316 -4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.535 1.130 -3.737 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.367 5.850 -2.221 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.706 1.664 -1.322 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.620 4.023 -0.564 1.00 0.00 H new ATOM 331 N LYS A 22 2.420 3.361 -8.454 1.00 0.00 N ATOM 332 CA LYS A 22 2.383 3.284 -9.910 1.00 0.00 C ATOM 333 C LYS A 22 3.101 2.028 -10.398 1.00 0.00 C ATOM 334 O LYS A 22 2.828 1.532 -11.492 1.00 0.00 O ATOM 335 CB LYS A 22 3.046 4.524 -10.515 1.00 0.00 C ATOM 336 CG LYS A 22 2.618 5.768 -9.732 1.00 0.00 C ATOM 337 CD LYS A 22 1.090 5.861 -9.707 1.00 0.00 C ATOM 338 CE LYS A 22 0.670 7.264 -9.265 1.00 0.00 C ATOM 339 NZ LYS A 22 1.159 8.264 -10.256 1.00 0.00 N ATOM 0 H LYS A 22 3.075 4.048 -8.080 1.00 0.00 H new ATOM 0 HA LYS A 22 1.341 3.239 -10.228 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.131 4.419 -10.487 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.763 4.626 -11.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.006 5.720 -8.714 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.039 6.662 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.686 5.644 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.681 5.116 -9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.415 7.321 -9.180 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.079 7.484 -8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.372 8.880 -10.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.910 8.841 -9.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.536 7.770 -11.090 1.00 0.00 H new ATOM 353 N ASP A 23 4.019 1.521 -9.582 1.00 0.00 N ATOM 354 CA ASP A 23 4.772 0.323 -9.940 1.00 0.00 C ATOM 355 C ASP A 23 3.944 -0.931 -9.675 1.00 0.00 C ATOM 356 O ASP A 23 4.467 -2.045 -9.688 1.00 0.00 O ATOM 357 CB ASP A 23 6.069 0.261 -9.133 1.00 0.00 C ATOM 358 CG ASP A 23 6.913 1.501 -9.404 1.00 0.00 C ATOM 359 OD1 ASP A 23 6.334 2.564 -9.559 1.00 0.00 O ATOM 360 OD2 ASP A 23 8.124 1.370 -9.456 1.00 0.00 O ATOM 0 H ASP A 23 4.259 1.918 -8.673 1.00 0.00 H new ATOM 0 HA ASP A 23 5.008 0.370 -11.003 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.842 0.191 -8.069 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.629 -0.635 -9.399 1.00 0.00 H new ATOM 365 N GLY A 24 2.651 -0.742 -9.432 1.00 0.00 N ATOM 366 CA GLY A 24 1.762 -1.867 -9.164 1.00 0.00 C ATOM 367 C GLY A 24 2.067 -2.491 -7.807 1.00 0.00 C ATOM 368 O GLY A 24 1.296 -3.306 -7.300 1.00 0.00 O ATOM 0 H GLY A 24 2.198 0.172 -9.415 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.726 -1.530 -9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.873 -2.617 -9.947 1.00 0.00 H new ATOM 372 N LYS A 25 3.191 -2.097 -7.219 1.00 0.00 N ATOM 373 CA LYS A 25 3.584 -2.620 -5.914 1.00 0.00 C ATOM 374 C LYS A 25 2.590 -2.148 -4.851 1.00 0.00 C ATOM 375 O LYS A 25 2.052 -1.046 -4.935 1.00 0.00 O ATOM 376 CB LYS A 25 5.004 -2.117 -5.577 1.00 0.00 C ATOM 377 CG LYS A 25 6.062 -3.091 -6.118 1.00 0.00 C ATOM 378 CD LYS A 25 7.449 -2.670 -5.621 1.00 0.00 C ATOM 379 CE LYS A 25 7.890 -1.375 -6.312 1.00 0.00 C ATOM 380 NZ LYS A 25 9.365 -1.216 -6.169 1.00 0.00 N ATOM 0 H LYS A 25 3.842 -1.423 -7.621 1.00 0.00 H new ATOM 0 HA LYS A 25 3.583 -3.710 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.158 -1.128 -6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.113 -2.015 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.839 -4.106 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.041 -3.098 -7.208 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.427 -2.525 -4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.171 -3.462 -5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.616 -1.401 -7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.376 -0.521 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.705 -0.506 -6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.589 -0.905 -5.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.832 -2.126 -6.356 1.00 0.00 H new ATOM 394 N MET A 26 2.356 -2.999 -3.862 1.00 0.00 N ATOM 395 CA MET A 26 1.427 -2.686 -2.780 1.00 0.00 C ATOM 396 C MET A 26 2.086 -1.783 -1.735 1.00 0.00 C ATOM 397 O MET A 26 3.190 -1.277 -1.933 1.00 0.00 O ATOM 398 CB MET A 26 0.939 -4.001 -2.124 1.00 0.00 C ATOM 399 CG MET A 26 -0.399 -4.423 -2.734 1.00 0.00 C ATOM 400 SD MET A 26 -0.769 -6.134 -2.267 1.00 0.00 S ATOM 401 CE MET A 26 -1.409 -6.690 -3.867 1.00 0.00 C ATOM 0 H MET A 26 2.797 -3.915 -3.785 1.00 0.00 H new ATOM 0 HA MET A 26 0.574 -2.149 -3.195 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.679 -4.787 -2.271 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.830 -3.862 -1.048 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.193 -3.761 -2.387 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.360 -4.332 -3.820 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.700 -7.738 -3.798 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.277 -6.090 -4.140 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.636 -6.577 -4.627 1.00 0.00 H new ATOM 411 N GLY A 27 1.387 -1.590 -0.625 1.00 0.00 N ATOM 412 CA GLY A 27 1.889 -0.756 0.463 1.00 0.00 C ATOM 413 C GLY A 27 1.220 -1.154 1.772 1.00 0.00 C ATOM 414 O GLY A 27 0.018 -0.967 1.944 1.00 0.00 O ATOM 0 H GLY A 27 0.469 -2.000 -0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.970 -0.867 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.692 0.294 0.248 1.00 0.00 H new ATOM 418 N MET A 28 2.000 -1.719 2.688 1.00 0.00 N ATOM 419 CA MET A 28 1.463 -2.162 3.968 1.00 0.00 C ATOM 420 C MET A 28 1.403 -1.013 4.968 1.00 0.00 C ATOM 421 O MET A 28 2.432 -0.544 5.457 1.00 0.00 O ATOM 422 CB MET A 28 2.340 -3.285 4.518 1.00 0.00 C ATOM 423 CG MET A 28 1.630 -3.998 5.666 1.00 0.00 C ATOM 424 SD MET A 28 0.143 -4.867 5.071 1.00 0.00 S ATOM 425 CE MET A 28 -1.043 -4.218 6.276 1.00 0.00 C ATOM 0 H MET A 28 3.000 -1.880 2.568 1.00 0.00 H new ATOM 0 HA MET A 28 0.447 -2.525 3.813 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.570 -3.997 3.726 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.289 -2.877 4.866 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.310 -4.710 6.133 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.351 -3.274 6.432 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.753 -5.000 6.545 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.511 -3.889 7.169 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.579 -3.374 5.841 1.00 0.00 H new ATOM 435 N GLU A 29 0.182 -0.568 5.272 1.00 0.00 N ATOM 436 CA GLU A 29 -0.027 0.526 6.224 1.00 0.00 C ATOM 437 C GLU A 29 -1.169 0.187 7.176 1.00 0.00 C ATOM 438 O GLU A 29 -2.275 -0.137 6.743 1.00 0.00 O ATOM 439 CB GLU A 29 -0.363 1.812 5.469 1.00 0.00 C ATOM 440 CG GLU A 29 -0.256 3.006 6.422 1.00 0.00 C ATOM 441 CD GLU A 29 1.207 3.276 6.757 1.00 0.00 C ATOM 442 OE1 GLU A 29 2.057 2.624 6.175 1.00 0.00 O ATOM 443 OE2 GLU A 29 1.453 4.131 7.591 1.00 0.00 O ATOM 0 H GLU A 29 -0.677 -0.948 4.873 1.00 0.00 H new ATOM 0 HA GLU A 29 0.888 0.667 6.799 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.319 1.942 4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.370 1.752 5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.702 3.889 5.964 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.816 2.804 7.335 1.00 0.00 H new ATOM 450 N ASN A 30 -0.893 0.264 8.475 1.00 0.00 N ATOM 451 CA ASN A 30 -1.905 -0.040 9.483 1.00 0.00 C ATOM 452 C ASN A 30 -2.787 1.178 9.746 1.00 0.00 C ATOM 453 O ASN A 30 -2.521 2.270 9.240 1.00 0.00 O ATOM 454 CB ASN A 30 -1.226 -0.482 10.781 1.00 0.00 C ATOM 455 CG ASN A 30 -0.528 0.703 11.443 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.515 1.804 10.893 1.00 0.00 O ATOM 457 ND2 ASN A 30 0.057 0.540 12.598 1.00 0.00 N ATOM 0 H ASN A 30 0.016 0.532 8.853 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.535 -0.848 9.111 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.966 -0.904 11.461 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.501 -1.269 10.571 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.527 1.326 13.047 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.045 -0.374 13.052 1.00 0.00 H new ATOM 464 N LYS A 31 -3.838 0.981 10.538 1.00 0.00 N ATOM 465 CA LYS A 31 -4.762 2.068 10.866 1.00 0.00 C ATOM 466 C LYS A 31 -4.254 2.880 12.058 1.00 0.00 C ATOM 467 O LYS A 31 -4.830 3.909 12.406 1.00 0.00 O ATOM 468 CB LYS A 31 -6.175 1.499 11.146 1.00 0.00 C ATOM 469 CG LYS A 31 -6.338 1.019 12.607 1.00 0.00 C ATOM 470 CD LYS A 31 -5.308 -0.068 12.948 1.00 0.00 C ATOM 471 CE LYS A 31 -5.583 -1.336 12.127 1.00 0.00 C ATOM 472 NZ LYS A 31 -4.945 -2.505 12.798 1.00 0.00 N ATOM 0 H LYS A 31 -4.072 0.084 10.964 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.821 2.741 10.010 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.921 2.265 10.933 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.369 0.667 10.469 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.219 1.863 13.286 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.345 0.630 12.755 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.302 0.297 12.741 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.351 -0.299 14.012 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.657 -1.497 12.034 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.189 -1.222 11.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.240 -3.382 12.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.910 -2.414 12.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.239 -2.536 13.795 1.00 0.00 H new ATOM 486 N PHE A 32 -3.180 2.407 12.684 1.00 0.00 N ATOM 487 CA PHE A 32 -2.618 3.099 13.840 1.00 0.00 C ATOM 488 C PHE A 32 -1.746 4.271 13.396 1.00 0.00 C ATOM 489 O PHE A 32 -1.248 5.034 14.223 1.00 0.00 O ATOM 490 CB PHE A 32 -1.788 2.113 14.683 1.00 0.00 C ATOM 491 CG PHE A 32 -1.722 2.588 16.118 1.00 0.00 C ATOM 492 CD1 PHE A 32 -0.689 3.437 16.529 1.00 0.00 C ATOM 493 CD2 PHE A 32 -2.696 2.176 17.035 1.00 0.00 C ATOM 494 CE1 PHE A 32 -0.629 3.873 17.858 1.00 0.00 C ATOM 495 CE2 PHE A 32 -2.637 2.612 18.363 1.00 0.00 C ATOM 496 CZ PHE A 32 -1.604 3.462 18.775 1.00 0.00 C ATOM 0 H PHE A 32 -2.686 1.557 12.414 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.436 3.490 14.444 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.235 1.120 14.640 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.782 2.028 14.273 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.062 3.756 15.821 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.494 1.521 16.717 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.170 4.527 18.176 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.388 2.293 19.070 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.559 3.801 19.800 1.00 0.00 H new ATOM 506 N GLY A 33 -1.569 4.409 12.085 1.00 0.00 N ATOM 507 CA GLY A 33 -0.759 5.495 11.540 1.00 0.00 C ATOM 508 C GLY A 33 0.723 5.135 11.553 1.00 0.00 C ATOM 509 O GLY A 33 1.583 6.013 11.617 1.00 0.00 O ATOM 0 H GLY A 33 -1.972 3.787 11.384 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.075 5.711 10.519 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.921 6.402 12.123 1.00 0.00 H new ATOM 513 N LYS A 34 1.016 3.836 11.485 1.00 0.00 N ATOM 514 CA LYS A 34 2.402 3.361 11.483 1.00 0.00 C ATOM 515 C LYS A 34 2.572 2.221 10.485 1.00 0.00 C ATOM 516 O LYS A 34 1.895 1.197 10.577 1.00 0.00 O ATOM 517 CB LYS A 34 2.792 2.876 12.882 1.00 0.00 C ATOM 518 CG LYS A 34 2.650 4.026 13.883 1.00 0.00 C ATOM 519 CD LYS A 34 3.399 3.681 15.175 1.00 0.00 C ATOM 520 CE LYS A 34 2.932 2.319 15.695 1.00 0.00 C ATOM 521 NZ LYS A 34 3.350 2.161 17.117 1.00 0.00 N ATOM 0 H LYS A 34 0.316 3.096 11.431 1.00 0.00 H new ATOM 0 HA LYS A 34 3.050 4.188 11.192 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.156 2.042 13.179 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.818 2.509 12.878 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.049 4.945 13.454 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.597 4.205 14.099 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.473 3.661 14.990 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.219 4.449 15.927 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.848 2.238 15.612 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.359 1.520 15.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.033 1.236 17.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.386 2.221 17.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.923 2.916 17.690 1.00 0.00 H new ATOM 535 N SER A 35 3.479 2.406 9.532 1.00 0.00 N ATOM 536 CA SER A 35 3.727 1.384 8.522 1.00 0.00 C ATOM 537 C SER A 35 4.082 0.054 9.177 1.00 0.00 C ATOM 538 O SER A 35 4.772 0.020 10.197 1.00 0.00 O ATOM 539 CB SER A 35 4.869 1.824 7.605 1.00 0.00 C ATOM 540 OG SER A 35 4.630 3.153 7.161 1.00 0.00 O ATOM 0 H SER A 35 4.050 3.246 9.438 1.00 0.00 H new ATOM 0 HA SER A 35 2.818 1.254 7.935 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.819 1.772 8.137 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.945 1.151 6.751 1.00 0.00 H new ATOM 0 HG SER A 35 3.752 3.200 6.729 1.00 0.00 H new ATOM 546 N MET A 36 3.611 -1.043 8.581 1.00 0.00 N ATOM 547 CA MET A 36 3.885 -2.386 9.106 1.00 0.00 C ATOM 548 C MET A 36 4.690 -3.183 8.083 1.00 0.00 C ATOM 549 O MET A 36 4.195 -3.510 7.004 1.00 0.00 O ATOM 550 CB MET A 36 2.564 -3.110 9.417 1.00 0.00 C ATOM 551 CG MET A 36 2.042 -2.681 10.794 1.00 0.00 C ATOM 552 SD MET A 36 0.556 -3.633 11.198 1.00 0.00 S ATOM 553 CE MET A 36 1.383 -4.997 12.051 1.00 0.00 C ATOM 0 H MET A 36 3.039 -1.030 7.736 1.00 0.00 H new ATOM 0 HA MET A 36 4.462 -2.299 10.026 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.824 -2.879 8.651 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.718 -4.189 9.397 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.808 -2.843 11.552 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.815 -1.615 10.793 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.639 -5.717 12.392 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.076 -5.487 11.367 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.933 -4.610 12.909 1.00 0.00 H new ATOM 563 N ASN A 37 5.936 -3.482 8.431 1.00 0.00 N ATOM 564 CA ASN A 37 6.811 -4.230 7.538 1.00 0.00 C ATOM 565 C ASN A 37 6.321 -5.664 7.361 1.00 0.00 C ATOM 566 O ASN A 37 6.747 -6.568 8.080 1.00 0.00 O ATOM 567 CB ASN A 37 8.240 -4.236 8.097 1.00 0.00 C ATOM 568 CG ASN A 37 9.126 -5.203 7.310 1.00 0.00 C ATOM 569 OD1 ASN A 37 10.248 -5.497 7.726 1.00 0.00 O ATOM 570 ND2 ASN A 37 8.689 -5.717 6.191 1.00 0.00 N ATOM 0 H ASN A 37 6.361 -3.219 9.320 1.00 0.00 H new ATOM 0 HA ASN A 37 6.800 -3.743 6.563 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.659 -3.231 8.049 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.223 -4.524 9.148 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.277 -6.361 5.662 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.760 -5.474 5.846 1.00 0.00 H new ATOM 577 N MET A 38 5.447 -5.873 6.377 1.00 0.00 N ATOM 578 CA MET A 38 4.937 -7.211 6.090 1.00 0.00 C ATOM 579 C MET A 38 5.849 -7.863 5.033 1.00 0.00 C ATOM 580 O MET A 38 6.068 -7.274 3.974 1.00 0.00 O ATOM 581 CB MET A 38 3.490 -7.120 5.569 1.00 0.00 C ATOM 582 CG MET A 38 3.050 -8.476 5.020 1.00 0.00 C ATOM 583 SD MET A 38 1.289 -8.470 4.578 1.00 0.00 S ATOM 584 CE MET A 38 0.589 -8.530 6.243 1.00 0.00 C ATOM 0 H MET A 38 5.081 -5.139 5.771 1.00 0.00 H new ATOM 0 HA MET A 38 4.935 -7.816 6.997 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.823 -6.810 6.373 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.422 -6.362 4.788 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.646 -8.726 4.143 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.238 -9.250 5.764 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.285 -9.182 6.247 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.334 -8.918 6.937 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.295 -7.527 6.550 1.00 0.00 H new ATOM 594 N PRO A 39 6.396 -9.039 5.276 1.00 0.00 N ATOM 595 CA PRO A 39 7.296 -9.704 4.288 1.00 0.00 C ATOM 596 C PRO A 39 6.526 -10.239 3.082 1.00 0.00 C ATOM 597 O PRO A 39 5.461 -10.840 3.228 1.00 0.00 O ATOM 598 CB PRO A 39 7.947 -10.837 5.093 1.00 0.00 C ATOM 599 CG PRO A 39 6.949 -11.174 6.151 1.00 0.00 C ATOM 600 CD PRO A 39 6.225 -9.866 6.488 1.00 0.00 C ATOM 0 HA PRO A 39 8.027 -9.016 3.863 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.160 -11.699 4.461 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.894 -10.519 5.529 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.246 -11.928 5.797 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.440 -11.585 7.033 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.171 -10.038 6.708 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.659 -9.384 7.364 1.00 0.00 H new ATOM 608 N GLU A 40 7.072 -10.011 1.894 1.00 0.00 N ATOM 609 CA GLU A 40 6.432 -10.466 0.667 1.00 0.00 C ATOM 610 C GLU A 40 5.989 -11.919 0.794 1.00 0.00 C ATOM 611 O GLU A 40 6.784 -12.792 1.145 1.00 0.00 O ATOM 612 CB GLU A 40 7.397 -10.320 -0.512 1.00 0.00 C ATOM 613 CG GLU A 40 8.635 -11.191 -0.278 1.00 0.00 C ATOM 614 CD GLU A 40 9.764 -10.758 -1.209 1.00 0.00 C ATOM 615 OE1 GLU A 40 10.461 -9.818 -0.864 1.00 0.00 O ATOM 616 OE2 GLU A 40 9.911 -11.371 -2.253 1.00 0.00 O ATOM 0 H GLU A 40 7.953 -9.516 1.755 1.00 0.00 H new ATOM 0 HA GLU A 40 5.551 -9.849 0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.903 -10.615 -1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.691 -9.277 -0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.957 -11.108 0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.391 -12.239 -0.453 1.00 0.00 H new ATOM 623 N GLY A 41 4.713 -12.173 0.499 1.00 0.00 N ATOM 624 CA GLY A 41 4.161 -13.528 0.570 1.00 0.00 C ATOM 625 C GLY A 41 3.035 -13.618 1.597 1.00 0.00 C ATOM 626 O GLY A 41 2.204 -14.524 1.535 1.00 0.00 O ATOM 0 H GLY A 41 4.043 -11.460 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.786 -13.821 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.952 -14.231 0.832 1.00 0.00 H new ATOM 630 N LYS A 42 3.005 -12.679 2.538 1.00 0.00 N ATOM 631 CA LYS A 42 1.964 -12.685 3.558 1.00 0.00 C ATOM 632 C LYS A 42 0.633 -12.292 2.929 1.00 0.00 C ATOM 633 O LYS A 42 0.290 -11.113 2.839 1.00 0.00 O ATOM 634 CB LYS A 42 2.341 -11.719 4.699 1.00 0.00 C ATOM 635 CG LYS A 42 3.052 -12.480 5.839 1.00 0.00 C ATOM 636 CD LYS A 42 2.013 -13.056 6.811 1.00 0.00 C ATOM 637 CE LYS A 42 2.648 -14.170 7.646 1.00 0.00 C ATOM 638 NZ LYS A 42 3.156 -15.243 6.743 1.00 0.00 N ATOM 0 H LYS A 42 3.678 -11.916 2.615 1.00 0.00 H new ATOM 0 HA LYS A 42 1.868 -13.686 3.978 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.992 -10.933 4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.444 -11.232 5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.661 -13.284 5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.727 -11.809 6.370 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.636 -12.269 7.464 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.159 -13.446 6.257 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.465 -13.768 8.246 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.915 -14.581 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.897 -16.173 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.734 -15.131 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.191 -15.174 6.670 1.00 0.00 H new ATOM 652 N VAL A 43 -0.100 -13.302 2.490 1.00 0.00 N ATOM 653 CA VAL A 43 -1.392 -13.090 1.854 1.00 0.00 C ATOM 654 C VAL A 43 -2.336 -12.319 2.769 1.00 0.00 C ATOM 655 O VAL A 43 -2.597 -12.727 3.900 1.00 0.00 O ATOM 656 CB VAL A 43 -2.020 -14.436 1.494 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.291 -14.205 0.679 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.026 -15.255 0.666 1.00 0.00 C ATOM 0 H VAL A 43 0.178 -14.281 2.562 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.231 -12.503 0.950 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.268 -14.977 2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.738 -15.165 0.423 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.999 -13.620 1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.044 -13.664 -0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.472 -16.216 0.408 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.779 -14.713 -0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.118 -15.420 1.246 1.00 0.00 H new ATOM 668 N MET A 44 -2.860 -11.207 2.256 1.00 0.00 N ATOM 669 CA MET A 44 -3.799 -10.372 3.005 1.00 0.00 C ATOM 670 C MET A 44 -5.191 -10.570 2.399 1.00 0.00 C ATOM 671 O MET A 44 -5.310 -10.940 1.232 1.00 0.00 O ATOM 672 CB MET A 44 -3.365 -8.882 2.943 1.00 0.00 C ATOM 673 CG MET A 44 -1.833 -8.762 2.808 1.00 0.00 C ATOM 674 SD MET A 44 -1.382 -7.038 2.458 1.00 0.00 S ATOM 675 CE MET A 44 -1.654 -7.082 0.671 1.00 0.00 C ATOM 0 H MET A 44 -2.649 -10.862 1.320 1.00 0.00 H new ATOM 0 HA MET A 44 -3.812 -10.660 4.056 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.848 -8.393 2.097 1.00 0.00 H new ATOM 0 HB3 MET A 44 -3.697 -8.364 3.843 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.350 -9.095 3.727 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.477 -9.411 2.008 1.00 0.00 H new ATOM 0 HE1 MET A 44 -2.008 -6.108 0.333 1.00 0.00 H new ATOM 0 HE2 MET A 44 -0.718 -7.323 0.166 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.400 -7.841 0.435 1.00 0.00 H new ATOM 685 N GLU A 45 -6.243 -10.361 3.191 1.00 0.00 N ATOM 686 CA GLU A 45 -7.613 -10.561 2.694 1.00 0.00 C ATOM 687 C GLU A 45 -8.535 -9.433 3.138 1.00 0.00 C ATOM 688 O GLU A 45 -8.566 -9.067 4.313 1.00 0.00 O ATOM 689 CB GLU A 45 -8.158 -11.893 3.210 1.00 0.00 C ATOM 690 CG GLU A 45 -9.485 -12.206 2.518 1.00 0.00 C ATOM 691 CD GLU A 45 -9.970 -13.594 2.921 1.00 0.00 C ATOM 692 OE1 GLU A 45 -10.669 -13.691 3.915 1.00 0.00 O ATOM 693 OE2 GLU A 45 -9.634 -14.540 2.228 1.00 0.00 O ATOM 0 H GLU A 45 -6.181 -10.059 4.163 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.579 -10.567 1.605 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.440 -12.690 3.019 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.301 -11.845 4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.231 -11.459 2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.361 -12.155 1.436 1.00 0.00 H new ATOM 700 N THR A 46 -9.288 -8.884 2.183 1.00 0.00 N ATOM 701 CA THR A 46 -10.213 -7.792 2.483 1.00 0.00 C ATOM 702 C THR A 46 -11.562 -8.314 2.959 1.00 0.00 C ATOM 703 O THR A 46 -11.829 -9.514 2.920 1.00 0.00 O ATOM 704 CB THR A 46 -10.418 -6.926 1.239 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.423 -7.509 0.419 1.00 0.00 O ATOM 706 CG2 THR A 46 -9.110 -6.841 0.462 1.00 0.00 C ATOM 0 H THR A 46 -9.276 -9.174 1.205 1.00 0.00 H new ATOM 0 HA THR A 46 -9.773 -7.198 3.284 1.00 0.00 H new ATOM 0 HB THR A 46 -10.729 -5.924 1.536 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.557 -6.955 -0.378 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.253 -6.224 -0.425 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.340 -6.396 1.093 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.799 -7.842 0.162 1.00 0.00 H new ATOM 714 N ARG A 47 -12.410 -7.390 3.403 1.00 0.00 N ATOM 715 CA ARG A 47 -13.737 -7.745 3.885 1.00 0.00 C ATOM 716 C ARG A 47 -14.584 -8.291 2.742 1.00 0.00 C ATOM 717 O ARG A 47 -15.355 -9.234 2.922 1.00 0.00 O ATOM 718 CB ARG A 47 -14.416 -6.512 4.484 1.00 0.00 C ATOM 719 CG ARG A 47 -13.447 -5.811 5.438 1.00 0.00 C ATOM 720 CD ARG A 47 -14.165 -4.653 6.133 1.00 0.00 C ATOM 721 NE ARG A 47 -15.360 -5.136 6.816 1.00 0.00 N ATOM 722 CZ ARG A 47 -16.214 -4.292 7.385 1.00 0.00 C ATOM 723 NH1 ARG A 47 -15.991 -3.008 7.339 1.00 0.00 N ATOM 724 NH2 ARG A 47 -17.276 -4.750 7.990 1.00 0.00 N ATOM 0 H ARG A 47 -12.200 -6.392 3.438 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.639 -8.514 4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.720 -5.829 3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.321 -6.804 5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.073 -6.518 6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.583 -5.439 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -13.495 -4.178 6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -14.438 -3.893 5.401 1.00 0.00 H new ATOM 0 HE ARG A 47 -15.543 -6.139 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -15.161 -2.651 6.866 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -16.647 -2.360 7.776 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -17.449 -5.755 8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -17.933 -4.103 8.427 1.00 0.00 H new ATOM 738 N ASP A 48 -14.429 -7.699 1.563 1.00 0.00 N ATOM 739 CA ASP A 48 -15.178 -8.140 0.394 1.00 0.00 C ATOM 740 C ASP A 48 -14.754 -9.549 0.003 1.00 0.00 C ATOM 741 O ASP A 48 -15.390 -10.195 -0.831 1.00 0.00 O ATOM 742 CB ASP A 48 -14.934 -7.186 -0.777 1.00 0.00 C ATOM 743 CG ASP A 48 -15.719 -7.649 -2.000 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.846 -8.083 -1.825 1.00 0.00 O ATOM 745 OD2 ASP A 48 -15.182 -7.563 -3.091 1.00 0.00 O ATOM 0 H ASP A 48 -13.796 -6.918 1.393 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.240 -8.141 0.639 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.236 -6.175 -0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.870 -7.148 -1.011 1.00 0.00 H new ATOM 750 N GLY A 49 -13.672 -10.022 0.617 1.00 0.00 N ATOM 751 CA GLY A 49 -13.164 -11.359 0.337 1.00 0.00 C ATOM 752 C GLY A 49 -12.270 -11.361 -0.898 1.00 0.00 C ATOM 753 O GLY A 49 -12.401 -12.225 -1.764 1.00 0.00 O ATOM 0 H GLY A 49 -13.133 -9.500 1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.602 -11.725 1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.998 -12.044 0.186 1.00 0.00 H new ATOM 757 N THR A 50 -11.354 -10.392 -0.972 1.00 0.00 N ATOM 758 CA THR A 50 -10.431 -10.296 -2.108 1.00 0.00 C ATOM 759 C THR A 50 -9.015 -10.650 -1.661 1.00 0.00 C ATOM 760 O THR A 50 -8.569 -10.236 -0.591 1.00 0.00 O ATOM 761 CB THR A 50 -10.461 -8.877 -2.688 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.731 -8.639 -3.280 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.368 -8.726 -3.750 1.00 0.00 C ATOM 0 H THR A 50 -11.231 -9.667 -0.265 1.00 0.00 H new ATOM 0 HA THR A 50 -10.743 -11.000 -2.880 1.00 0.00 H new ATOM 0 HB THR A 50 -10.286 -8.157 -1.889 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.754 -7.732 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.394 -7.716 -4.158 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.393 -8.909 -3.298 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.537 -9.446 -4.551 1.00 0.00 H new ATOM 771 N LYS A 51 -8.320 -11.435 -2.482 1.00 0.00 N ATOM 772 CA LYS A 51 -6.958 -11.862 -2.163 1.00 0.00 C ATOM 773 C LYS A 51 -5.927 -10.883 -2.719 1.00 0.00 C ATOM 774 O LYS A 51 -5.956 -10.538 -3.900 1.00 0.00 O ATOM 775 CB LYS A 51 -6.705 -13.252 -2.751 1.00 0.00 C ATOM 776 CG LYS A 51 -5.274 -13.692 -2.432 1.00 0.00 C ATOM 777 CD LYS A 51 -5.102 -15.170 -2.792 1.00 0.00 C ATOM 778 CE LYS A 51 -3.613 -15.517 -2.836 1.00 0.00 C ATOM 779 NZ LYS A 51 -2.952 -14.740 -3.922 1.00 0.00 N ATOM 0 H LYS A 51 -8.676 -11.788 -3.371 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.856 -11.890 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.417 -13.967 -2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.859 -13.235 -3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.562 -13.085 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.062 -13.537 -1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.610 -15.795 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.562 -15.375 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.148 -15.290 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.483 -16.585 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.048 -15.190 -4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.569 -14.719 -4.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.777 -13.768 -3.596 1.00 0.00 H new ATOM 793 N ILE A 52 -5.010 -10.451 -1.855 1.00 0.00 N ATOM 794 CA ILE A 52 -3.950 -9.522 -2.249 1.00 0.00 C ATOM 795 C ILE A 52 -2.624 -9.958 -1.625 1.00 0.00 C ATOM 796 O ILE A 52 -2.513 -10.082 -0.406 1.00 0.00 O ATOM 797 CB ILE A 52 -4.291 -8.094 -1.782 1.00 0.00 C ATOM 798 CG1 ILE A 52 -4.882 -8.137 -0.349 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.283 -7.451 -2.761 1.00 0.00 C ATOM 800 CD1 ILE A 52 -6.410 -8.132 -0.368 1.00 0.00 C ATOM 0 H ILE A 52 -4.979 -10.730 -0.874 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.863 -9.530 -3.336 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.383 -7.491 -1.763 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.527 -9.031 0.164 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.522 -7.279 0.219 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.521 -6.441 -2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.838 -7.409 -3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.196 -8.046 -2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.787 -8.163 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -6.765 -7.225 -0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.770 -9.004 -0.914 1.00 0.00 H new ATOM 812 N ILE A 53 -1.622 -10.183 -2.468 1.00 0.00 N ATOM 813 CA ILE A 53 -0.303 -10.596 -1.990 1.00 0.00 C ATOM 814 C ILE A 53 0.567 -9.370 -1.737 1.00 0.00 C ATOM 815 O ILE A 53 0.593 -8.445 -2.546 1.00 0.00 O ATOM 816 CB ILE A 53 0.369 -11.497 -3.027 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.619 -12.579 -3.473 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.604 -12.155 -2.408 1.00 0.00 C ATOM 819 CD1 ILE A 53 0.090 -13.565 -4.405 1.00 0.00 C ATOM 0 H ILE A 53 -1.695 -10.088 -3.481 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.423 -11.149 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 53 0.671 -10.901 -3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -1.016 -13.104 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.467 -12.124 -3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.083 -12.797 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.305 -11.384 -2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.305 -12.753 -1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.613 -14.335 -4.723 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.465 -13.033 -5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.923 -14.029 -3.877 1.00 0.00 H new ATOM 831 N MET A 54 1.275 -9.361 -0.611 1.00 0.00 N ATOM 832 CA MET A 54 2.133 -8.227 -0.283 1.00 0.00 C ATOM 833 C MET A 54 3.264 -8.106 -1.299 1.00 0.00 C ATOM 834 O MET A 54 4.392 -8.525 -1.048 1.00 0.00 O ATOM 835 CB MET A 54 2.696 -8.383 1.133 1.00 0.00 C ATOM 836 CG MET A 54 3.349 -7.069 1.569 1.00 0.00 C ATOM 837 SD MET A 54 2.071 -5.821 1.903 1.00 0.00 S ATOM 838 CE MET A 54 2.906 -4.403 1.138 1.00 0.00 C ATOM 0 H MET A 54 1.273 -10.112 0.079 1.00 0.00 H new ATOM 0 HA MET A 54 1.538 -7.314 -0.321 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.899 -8.653 1.825 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.427 -9.191 1.158 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.952 -7.232 2.462 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.023 -6.712 0.790 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.183 -3.607 0.961 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.690 -4.040 1.803 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.348 -4.709 0.190 1.00 0.00 H new ATOM 848 N LYS A 55 2.942 -7.524 -2.452 1.00 0.00 N ATOM 849 CA LYS A 55 3.923 -7.340 -3.518 1.00 0.00 C ATOM 850 C LYS A 55 4.902 -6.232 -3.163 1.00 0.00 C ATOM 851 O LYS A 55 6.117 -6.397 -3.266 1.00 0.00 O ATOM 852 CB LYS A 55 3.213 -6.956 -4.821 1.00 0.00 C ATOM 853 CG LYS A 55 2.477 -8.167 -5.386 1.00 0.00 C ATOM 854 CD LYS A 55 1.601 -7.730 -6.562 1.00 0.00 C ATOM 855 CE LYS A 55 0.697 -8.890 -6.983 1.00 0.00 C ATOM 856 NZ LYS A 55 -0.083 -8.498 -8.191 1.00 0.00 N ATOM 0 H LYS A 55 2.010 -7.172 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 55 4.463 -8.278 -3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.509 -6.145 -4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.939 -6.589 -5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.193 -8.921 -5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.862 -8.626 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.997 -6.868 -6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.226 -7.420 -7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.297 -9.774 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.021 -9.152 -6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.698 -9.286 -8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.667 -7.665 -7.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.570 -8.269 -8.967 1.00 0.00 H new ATOM 870 N GLY A 56 4.351 -5.093 -2.775 1.00 0.00 N ATOM 871 CA GLY A 56 5.158 -3.932 -2.436 1.00 0.00 C ATOM 872 C GLY A 56 5.690 -4.000 -1.011 1.00 0.00 C ATOM 873 O GLY A 56 5.137 -3.374 -0.106 1.00 0.00 O ATOM 0 H GLY A 56 3.345 -4.948 -2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.994 -3.857 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.561 -3.028 -2.557 1.00 0.00 H new ATOM 877 N ASN A 57 6.778 -4.735 -0.815 1.00 0.00 N ATOM 878 CA ASN A 57 7.377 -4.839 0.509 1.00 0.00 C ATOM 879 C ASN A 57 8.191 -3.582 0.796 1.00 0.00 C ATOM 880 O ASN A 57 8.732 -3.409 1.888 1.00 0.00 O ATOM 881 CB ASN A 57 8.282 -6.070 0.592 1.00 0.00 C ATOM 882 CG ASN A 57 8.821 -6.219 2.012 1.00 0.00 C ATOM 883 OD1 ASN A 57 9.750 -6.990 2.247 1.00 0.00 O ATOM 884 ND2 ASN A 57 8.287 -5.520 2.979 1.00 0.00 N ATOM 0 H ASN A 57 7.258 -5.261 -1.545 1.00 0.00 H new ATOM 0 HA ASN A 57 6.583 -4.940 1.249 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.724 -6.963 0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.108 -5.974 -0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.641 -5.613 3.931 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.517 -4.881 2.781 1.00 0.00 H new ATOM 891 N GLU A 58 8.268 -2.707 -0.204 1.00 0.00 N ATOM 892 CA GLU A 58 9.013 -1.457 -0.077 1.00 0.00 C ATOM 893 C GLU A 58 8.125 -0.368 0.512 1.00 0.00 C ATOM 894 O GLU A 58 8.021 0.730 -0.038 1.00 0.00 O ATOM 895 CB GLU A 58 9.526 -1.014 -1.448 1.00 0.00 C ATOM 896 CG GLU A 58 10.541 -2.034 -1.969 1.00 0.00 C ATOM 897 CD GLU A 58 11.098 -1.575 -3.312 1.00 0.00 C ATOM 898 OE1 GLU A 58 10.494 -0.705 -3.916 1.00 0.00 O ATOM 899 OE2 GLU A 58 12.123 -2.100 -3.714 1.00 0.00 O ATOM 0 H GLU A 58 7.823 -2.841 -1.112 1.00 0.00 H new ATOM 0 HA GLU A 58 9.859 -1.623 0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.695 -0.923 -2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.989 -0.030 -1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.352 -2.152 -1.251 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.066 -3.009 -2.077 1.00 0.00 H new ATOM 906 N ILE A 59 7.485 -0.684 1.630 1.00 0.00 N ATOM 907 CA ILE A 59 6.601 0.267 2.294 1.00 0.00 C ATOM 908 C ILE A 59 7.258 1.640 2.388 1.00 0.00 C ATOM 909 O ILE A 59 6.576 2.659 2.491 1.00 0.00 O ATOM 910 CB ILE A 59 6.270 -0.247 3.694 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.570 -0.642 4.403 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.350 -1.470 3.582 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.287 -0.938 5.879 1.00 0.00 C ATOM 0 H ILE A 59 7.560 -1.588 2.096 1.00 0.00 H new ATOM 0 HA ILE A 59 5.686 0.365 1.711 1.00 0.00 H new ATOM 0 HB ILE A 59 5.765 0.532 4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 59 8.004 -1.519 3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.300 0.162 4.318 1.00 0.00 H new ATOM 0 HG21 ILE A 59 5.112 -1.839 4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.430 -1.187 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.854 -2.254 3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.215 -1.218 6.378 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.873 -0.049 6.355 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.572 -1.757 5.955 1.00 0.00 H new ATOM 925 N PHE A 60 8.584 1.658 2.348 1.00 0.00 N ATOM 926 CA PHE A 60 9.325 2.911 2.426 1.00 0.00 C ATOM 927 C PHE A 60 8.774 3.924 1.427 1.00 0.00 C ATOM 928 O PHE A 60 8.857 5.132 1.643 1.00 0.00 O ATOM 929 CB PHE A 60 10.807 2.661 2.136 1.00 0.00 C ATOM 930 CG PHE A 60 11.367 1.707 3.164 1.00 0.00 C ATOM 931 CD1 PHE A 60 11.321 0.327 2.937 1.00 0.00 C ATOM 932 CD2 PHE A 60 11.931 2.203 4.345 1.00 0.00 C ATOM 933 CE1 PHE A 60 11.841 -0.558 3.889 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.451 1.319 5.299 1.00 0.00 C ATOM 935 CZ PHE A 60 12.406 -0.061 5.071 1.00 0.00 C ATOM 0 H PHE A 60 9.166 0.825 2.263 1.00 0.00 H new ATOM 0 HA PHE A 60 9.214 3.314 3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 60 10.928 2.246 1.135 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.357 3.602 2.160 1.00 0.00 H new ATOM 0 HD1 PHE A 60 10.884 -0.056 2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.965 3.268 4.521 1.00 0.00 H new ATOM 0 HE1 PHE A 60 11.807 -1.623 3.713 1.00 0.00 H new ATOM 0 HE2 PHE A 60 12.886 1.702 6.210 1.00 0.00 H new ATOM 0 HZ PHE A 60 12.807 -0.743 5.806 1.00 0.00 H new ATOM 945 N ARG A 61 8.218 3.422 0.329 1.00 0.00 N ATOM 946 CA ARG A 61 7.666 4.294 -0.704 1.00 0.00 C ATOM 947 C ARG A 61 6.672 5.285 -0.104 1.00 0.00 C ATOM 948 O ARG A 61 6.766 6.488 -0.345 1.00 0.00 O ATOM 949 CB ARG A 61 6.969 3.451 -1.778 1.00 0.00 C ATOM 950 CG ARG A 61 6.662 4.313 -3.019 1.00 0.00 C ATOM 951 CD ARG A 61 7.871 4.339 -3.962 1.00 0.00 C ATOM 952 NE ARG A 61 8.242 2.981 -4.347 1.00 0.00 N ATOM 953 CZ ARG A 61 9.304 2.751 -5.112 1.00 0.00 C ATOM 954 NH1 ARG A 61 10.034 3.748 -5.533 1.00 0.00 N ATOM 955 NH2 ARG A 61 9.616 1.527 -5.444 1.00 0.00 N ATOM 0 H ARG A 61 8.138 2.425 0.131 1.00 0.00 H new ATOM 0 HA ARG A 61 8.485 4.854 -1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.603 2.610 -2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.045 3.033 -1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 61 5.793 3.913 -3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.410 5.328 -2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.635 4.925 -4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.713 4.828 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 61 7.677 2.196 -4.024 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.789 4.704 -5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.849 3.571 -6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.045 0.748 -5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.431 1.350 -6.031 1.00 0.00 H new ATOM 969 N LEU A 62 5.722 4.781 0.680 1.00 0.00 N ATOM 970 CA LEU A 62 4.730 5.650 1.303 1.00 0.00 C ATOM 971 C LEU A 62 5.420 6.811 2.013 1.00 0.00 C ATOM 972 O LEU A 62 5.074 7.974 1.806 1.00 0.00 O ATOM 973 CB LEU A 62 3.891 4.845 2.306 1.00 0.00 C ATOM 974 CG LEU A 62 2.976 5.777 3.116 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.159 6.667 2.170 1.00 0.00 C ATOM 976 CD2 LEU A 62 2.023 4.928 3.964 1.00 0.00 C ATOM 0 H LEU A 62 5.619 3.790 0.896 1.00 0.00 H new ATOM 0 HA LEU A 62 4.075 6.052 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.290 4.107 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.548 4.296 2.980 1.00 0.00 H new ATOM 0 HG LEU A 62 3.586 6.410 3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.514 7.323 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.835 7.269 1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.547 6.042 1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.370 5.582 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.419 4.297 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.601 4.300 4.642 1.00 0.00 H new