USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 352 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 22 CYS SG : rot 132:sc= 0.783 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.0442 K(o=0.94,f=-0.91!) USER MOD Set 1.3: A 27 CYS SG : rot -148:sc= -0.851 USER MOD Set 1.4: A 49 CYS SG : rot -150:sc= 0.378 USER MOD Set 1.5: A 52 CYS SG : rot 82:sc= 0.584 USER MOD Set 2.1: A 9 CYS SG : rot 40:sc= 0.534 USER MOD Set 2.2: A 11 CYS SG : rot -71:sc= -0.698 USER MOD Set 2.3: A 19 MET CE :methyl 179:sc= -8.03! (180deg=-6.84!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -1.33 F(o=-13!,f=-9.5) USER MOD Set 2.5: A 36 CYS SG : rot 176:sc= 0.0328 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc=-0.000114 K(o=-0.00011,f=-0.51) USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.64,f=0) USER MOD Single : A 15 SER OG : rot 49:sc= 0.748 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.212 K(o=-0.21,f=-0.91) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 102:sc= 0.0931 USER MOD Single : A 44 LYS NZ :NH3+ 156:sc= -0.0436 (180deg=-0.323) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 59:sc= 1.27 USER MOD Single : A 51 GLN : amide:sc= -0.48 X(o=-0.48,f=-0.003) USER MOD Single : A 53 THR OG1 : rot 79:sc= 0.0183 USER MOD Single : A 56 MET CE :methyl -131:sc= -0.0863 (180deg=-2.12!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.537 11.309 3.412 1.00 0.00 N ATOM 60 CA GLY A 7 7.993 10.007 3.749 1.00 0.00 C ATOM 61 C GLY A 7 6.998 9.510 2.719 1.00 0.00 C ATOM 62 O GLY A 7 5.843 9.935 2.706 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.808 9.288 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.507 10.061 4.723 1.00 0.00 H new ATOM 66 N TYR A 8 7.447 8.609 1.852 1.00 0.00 N ATOM 67 CA TYR A 8 6.589 8.056 0.811 1.00 0.00 C ATOM 68 C TYR A 8 6.159 6.634 1.156 1.00 0.00 C ATOM 69 O TYR A 8 4.993 6.382 1.462 1.00 0.00 O ATOM 70 CB TYR A 8 7.313 8.069 -0.536 1.00 0.00 C ATOM 71 CG TYR A 8 7.194 9.382 -1.276 1.00 0.00 C ATOM 72 CD1 TYR A 8 7.964 10.480 -0.910 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.311 9.526 -2.339 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.858 11.682 -1.583 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.200 10.724 -3.018 1.00 0.00 C ATOM 76 CZ TYR A 8 6.975 11.799 -2.636 1.00 0.00 C ATOM 77 OH TYR A 8 6.866 12.995 -3.309 1.00 0.00 O ATOM 0 H TYR A 8 8.400 8.246 1.850 1.00 0.00 H new ATOM 0 HA TYR A 8 5.697 8.679 0.743 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.368 7.848 -0.374 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.912 7.272 -1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.657 10.392 -0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.701 8.687 -2.640 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.463 12.526 -1.286 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.510 10.818 -3.844 1.00 0.00 H new ATOM 0 HH TYR A 8 6.201 12.909 -4.024 1.00 0.00 H new ATOM 87 N CYS A 9 7.110 5.707 1.106 1.00 0.00 N ATOM 88 CA CYS A 9 6.833 4.309 1.414 1.00 0.00 C ATOM 89 C CYS A 9 5.981 4.188 2.674 1.00 0.00 C ATOM 90 O CYS A 9 5.880 5.130 3.460 1.00 0.00 O ATOM 91 CB CYS A 9 8.141 3.535 1.592 1.00 0.00 C ATOM 92 SG CYS A 9 7.916 1.752 1.887 1.00 0.00 S ATOM 0 H CYS A 9 8.080 5.899 0.855 1.00 0.00 H new ATOM 0 HA CYS A 9 6.277 3.882 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.755 3.670 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.693 3.964 2.428 1.00 0.00 H new ATOM 0 HG CYS A 9 6.958 1.305 1.131 1.00 0.00 H new ATOM 97 N ILE A 10 5.371 3.022 2.859 1.00 0.00 N ATOM 98 CA ILE A 10 4.530 2.777 4.024 1.00 0.00 C ATOM 99 C ILE A 10 5.284 3.066 5.318 1.00 0.00 C ATOM 100 O ILE A 10 4.679 3.341 6.354 1.00 0.00 O ATOM 101 CB ILE A 10 4.019 1.325 4.055 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.160 0.353 3.745 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.879 1.143 3.064 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.838 -1.085 4.083 1.00 0.00 C ATOM 0 H ILE A 10 5.443 2.233 2.217 1.00 0.00 H new ATOM 0 HA ILE A 10 3.678 3.452 3.944 1.00 0.00 H new ATOM 0 HB ILE A 10 3.644 1.109 5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.407 0.422 2.686 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.047 0.658 4.300 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.529 0.111 3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.060 1.813 3.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.231 1.374 2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.692 -1.717 3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.620 -1.168 5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.970 -1.408 3.508 1.00 0.00 H new ATOM 116 N CYS A 11 6.610 3.004 5.250 1.00 0.00 N ATOM 117 CA CYS A 11 7.449 3.260 6.414 1.00 0.00 C ATOM 118 C CYS A 11 7.716 4.754 6.574 1.00 0.00 C ATOM 119 O CYS A 11 8.573 5.161 7.357 1.00 0.00 O ATOM 120 CB CYS A 11 8.773 2.504 6.291 1.00 0.00 C ATOM 121 SG CYS A 11 9.743 2.941 4.812 1.00 0.00 S ATOM 0 H CYS A 11 7.127 2.778 4.400 1.00 0.00 H new ATOM 0 HA CYS A 11 6.918 2.907 7.298 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.375 2.700 7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.568 1.434 6.275 1.00 0.00 H new ATOM 0 HG CYS A 11 9.164 2.456 3.754 1.00 0.00 H new ATOM 126 N ASN A 12 6.975 5.565 5.826 1.00 0.00 N ATOM 127 CA ASN A 12 7.131 7.014 5.885 1.00 0.00 C ATOM 128 C ASN A 12 8.601 7.407 5.766 1.00 0.00 C ATOM 129 O ASN A 12 9.130 8.129 6.611 1.00 0.00 O ATOM 130 CB ASN A 12 6.550 7.559 7.191 1.00 0.00 C ATOM 131 CG ASN A 12 5.043 7.404 7.262 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.522 6.289 7.272 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.335 8.526 7.310 1.00 0.00 N ATOM 0 H ASN A 12 6.261 5.244 5.172 1.00 0.00 H new ATOM 0 HA ASN A 12 6.587 7.447 5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.006 7.039 8.033 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.809 8.613 7.289 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.317 8.485 7.357 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.809 9.429 7.299 1.00 0.00 H new ATOM 140 N GLN A 13 9.252 6.929 4.711 1.00 0.00 N ATOM 141 CA GLN A 13 10.661 7.231 4.483 1.00 0.00 C ATOM 142 C GLN A 13 10.879 7.773 3.074 1.00 0.00 C ATOM 143 O GLN A 13 10.047 7.581 2.188 1.00 0.00 O ATOM 144 CB GLN A 13 11.514 5.979 4.698 1.00 0.00 C ATOM 145 CG GLN A 13 11.559 5.515 6.145 1.00 0.00 C ATOM 146 CD GLN A 13 12.741 6.087 6.904 1.00 0.00 C ATOM 147 OE1 GLN A 13 12.720 7.395 7.133 1.00 0.00 O flip ATOM 148 NE2 GLN A 13 13.662 5.361 7.280 1.00 0.00 N flip ATOM 0 H GLN A 13 8.828 6.332 4.001 1.00 0.00 H new ATOM 0 HA GLN A 13 10.964 7.995 5.198 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.123 5.172 4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.530 6.179 4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.635 5.806 6.645 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.607 4.426 6.172 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.636 4.361 7.082 1.00 0.00 H new ATOM 0 HE22 GLN A 13 14.450 5.760 7.790 1.00 0.00 H new ATOM 157 N VAL A 14 12.004 8.453 2.875 1.00 0.00 N ATOM 158 CA VAL A 14 12.332 9.023 1.574 1.00 0.00 C ATOM 159 C VAL A 14 12.320 7.955 0.487 1.00 0.00 C ATOM 160 O VAL A 14 12.538 6.774 0.760 1.00 0.00 O ATOM 161 CB VAL A 14 13.713 9.706 1.593 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.677 10.962 2.450 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.777 8.740 2.093 1.00 0.00 C ATOM 0 H VAL A 14 12.703 8.622 3.598 1.00 0.00 H new ATOM 0 HA VAL A 14 11.569 9.769 1.354 1.00 0.00 H new ATOM 0 HB VAL A 14 13.969 9.998 0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.661 11.430 2.451 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.944 11.659 2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.400 10.698 3.471 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.746 9.238 2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.528 8.416 3.103 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.820 7.873 1.434 1.00 0.00 H new ATOM 173 N SER A 15 12.065 8.377 -0.747 1.00 0.00 N ATOM 174 CA SER A 15 12.021 7.456 -1.877 1.00 0.00 C ATOM 175 C SER A 15 13.429 7.132 -2.368 1.00 0.00 C ATOM 176 O SER A 15 13.942 7.775 -3.284 1.00 0.00 O ATOM 177 CB SER A 15 11.195 8.053 -3.018 1.00 0.00 C ATOM 178 OG SER A 15 11.733 9.294 -3.441 1.00 0.00 O ATOM 0 H SER A 15 11.886 9.351 -0.990 1.00 0.00 H new ATOM 0 HA SER A 15 11.549 6.532 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.172 7.358 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.164 8.192 -2.691 1.00 0.00 H new ATOM 0 HG SER A 15 12.698 9.200 -3.584 1.00 0.00 H new ATOM 184 N TYR A 16 14.047 6.130 -1.753 1.00 0.00 N ATOM 185 CA TYR A 16 15.396 5.721 -2.125 1.00 0.00 C ATOM 186 C TYR A 16 15.430 4.247 -2.518 1.00 0.00 C ATOM 187 O TYR A 16 14.429 3.541 -2.408 1.00 0.00 O ATOM 188 CB TYR A 16 16.366 5.974 -0.969 1.00 0.00 C ATOM 189 CG TYR A 16 16.207 5.003 0.178 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.247 5.209 1.162 1.00 0.00 C ATOM 191 CD2 TYR A 16 17.017 3.878 0.279 1.00 0.00 C ATOM 192 CE1 TYR A 16 15.100 4.324 2.212 1.00 0.00 C ATOM 193 CE2 TYR A 16 16.875 2.987 1.325 1.00 0.00 C ATOM 194 CZ TYR A 16 15.916 3.214 2.289 1.00 0.00 C ATOM 195 OH TYR A 16 15.771 2.330 3.333 1.00 0.00 O ATOM 0 H TYR A 16 13.635 5.586 -0.995 1.00 0.00 H new ATOM 0 HA TYR A 16 15.703 6.315 -2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.388 5.916 -1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.219 6.988 -0.598 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.605 6.076 1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.770 3.697 -0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.350 4.500 2.969 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.512 2.117 1.387 1.00 0.00 H new ATOM 0 HH TYR A 16 16.421 1.603 3.239 1.00 0.00 H new ATOM 205 N GLY A 17 16.591 3.789 -2.975 1.00 0.00 N ATOM 206 CA GLY A 17 16.736 2.402 -3.377 1.00 0.00 C ATOM 207 C GLY A 17 15.694 1.982 -4.395 1.00 0.00 C ATOM 208 O GLY A 17 14.859 2.787 -4.806 1.00 0.00 O ATOM 0 H GLY A 17 17.434 4.354 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.731 2.250 -3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.659 1.762 -2.498 1.00 0.00 H new ATOM 212 N GLU A 18 15.744 0.718 -4.803 1.00 0.00 N ATOM 213 CA GLU A 18 14.797 0.194 -5.781 1.00 0.00 C ATOM 214 C GLU A 18 13.370 0.258 -5.246 1.00 0.00 C ATOM 215 O GLU A 18 13.011 -0.467 -4.319 1.00 0.00 O ATOM 216 CB GLU A 18 15.153 -1.249 -6.145 1.00 0.00 C ATOM 217 CG GLU A 18 16.083 -1.363 -7.342 1.00 0.00 C ATOM 218 CD GLU A 18 15.872 -2.645 -8.124 1.00 0.00 C ATOM 219 OE1 GLU A 18 14.710 -3.094 -8.224 1.00 0.00 O ATOM 220 OE2 GLU A 18 16.866 -3.199 -8.637 1.00 0.00 O ATOM 0 H GLU A 18 16.429 0.038 -4.472 1.00 0.00 H new ATOM 0 HA GLU A 18 14.858 0.813 -6.676 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.622 -1.727 -5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.236 -1.799 -6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.927 -0.509 -8.002 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.117 -1.316 -7.000 1.00 0.00 H new ATOM 227 N MET A 19 12.561 1.131 -5.836 1.00 0.00 N ATOM 228 CA MET A 19 11.173 1.290 -5.419 1.00 0.00 C ATOM 229 C MET A 19 10.219 0.847 -6.525 1.00 0.00 C ATOM 230 O MET A 19 10.476 1.073 -7.707 1.00 0.00 O ATOM 231 CB MET A 19 10.894 2.746 -5.043 1.00 0.00 C ATOM 232 CG MET A 19 11.649 3.210 -3.808 1.00 0.00 C ATOM 233 SD MET A 19 10.748 4.459 -2.870 1.00 0.00 S ATOM 234 CE MET A 19 9.337 3.508 -2.310 1.00 0.00 C ATOM 0 H MET A 19 12.843 1.739 -6.605 1.00 0.00 H new ATOM 0 HA MET A 19 11.008 0.659 -4.546 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.160 3.387 -5.884 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.825 2.870 -4.873 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.848 2.352 -3.165 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.616 3.614 -4.109 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.692 4.139 -1.699 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.778 3.145 -3.172 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.681 2.660 -1.718 1.00 0.00 H new ATOM 244 N VAL A 20 9.118 0.215 -6.132 1.00 0.00 N ATOM 245 CA VAL A 20 8.126 -0.259 -7.089 1.00 0.00 C ATOM 246 C VAL A 20 6.890 0.633 -7.087 1.00 0.00 C ATOM 247 O VAL A 20 6.106 0.624 -6.139 1.00 0.00 O ATOM 248 CB VAL A 20 7.700 -1.708 -6.786 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.323 -1.858 -5.320 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.547 -2.124 -7.687 1.00 0.00 C ATOM 0 H VAL A 20 8.891 0.019 -5.157 1.00 0.00 H new ATOM 0 HA VAL A 20 8.594 -0.224 -8.073 1.00 0.00 H new ATOM 0 HB VAL A 20 8.545 -2.367 -6.988 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.025 -2.888 -5.125 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.180 -1.604 -4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.494 -1.190 -5.087 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.259 -3.150 -7.459 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.697 -1.463 -7.519 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.858 -2.057 -8.730 1.00 0.00 H new ATOM 260 N GLY A 21 6.721 1.405 -8.157 1.00 0.00 N ATOM 261 CA GLY A 21 5.578 2.293 -8.258 1.00 0.00 C ATOM 262 C GLY A 21 4.266 1.540 -8.354 1.00 0.00 C ATOM 263 O GLY A 21 4.051 0.770 -9.291 1.00 0.00 O ATOM 0 H GLY A 21 7.355 1.431 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.554 2.950 -7.388 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.693 2.930 -9.135 1.00 0.00 H new ATOM 267 N CYS A 22 3.387 1.761 -7.383 1.00 0.00 N ATOM 268 CA CYS A 22 2.089 1.096 -7.360 1.00 0.00 C ATOM 269 C CYS A 22 1.349 1.301 -8.679 1.00 0.00 C ATOM 270 O CYS A 22 1.262 2.419 -9.186 1.00 0.00 O ATOM 271 CB CYS A 22 1.243 1.625 -6.200 1.00 0.00 C ATOM 272 SG CYS A 22 -0.351 0.767 -5.991 1.00 0.00 S ATOM 0 H CYS A 22 3.549 2.396 -6.601 1.00 0.00 H new ATOM 0 HA CYS A 22 2.258 0.028 -7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.815 1.536 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.054 2.687 -6.357 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.511 0.447 -4.741 1.00 0.00 H new ATOM 277 N ASP A 23 0.819 0.214 -9.227 1.00 0.00 N ATOM 278 CA ASP A 23 0.085 0.274 -10.486 1.00 0.00 C ATOM 279 C ASP A 23 -1.073 1.263 -10.394 1.00 0.00 C ATOM 280 O ASP A 23 -1.365 1.982 -11.349 1.00 0.00 O ATOM 281 CB ASP A 23 -0.441 -1.113 -10.861 1.00 0.00 C ATOM 282 CG ASP A 23 -0.944 -1.175 -12.290 1.00 0.00 C ATOM 283 OD1 ASP A 23 -0.255 -0.640 -13.184 1.00 0.00 O ATOM 284 OD2 ASP A 23 -2.026 -1.756 -12.514 1.00 0.00 O ATOM 0 H ASP A 23 0.883 -0.719 -8.820 1.00 0.00 H new ATOM 0 HA ASP A 23 0.770 0.616 -11.261 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.353 -1.848 -10.726 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.249 -1.388 -10.182 1.00 0.00 H new ATOM 289 N ASN A 24 -1.729 1.292 -9.239 1.00 0.00 N ATOM 290 CA ASN A 24 -2.856 2.192 -9.022 1.00 0.00 C ATOM 291 C ASN A 24 -2.381 3.633 -8.869 1.00 0.00 C ATOM 292 O ASN A 24 -1.894 4.026 -7.809 1.00 0.00 O ATOM 293 CB ASN A 24 -3.643 1.767 -7.781 1.00 0.00 C ATOM 294 CG ASN A 24 -5.018 2.405 -7.722 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.605 2.738 -8.751 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.539 2.577 -6.512 1.00 0.00 N ATOM 0 H ASN A 24 -1.500 0.703 -8.439 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.507 2.135 -9.894 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.748 0.682 -7.775 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.081 2.038 -6.887 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.461 3.000 -6.409 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.017 2.286 -5.686 1.00 0.00 H new ATOM 303 N GLN A 25 -2.526 4.415 -9.934 1.00 0.00 N ATOM 304 CA GLN A 25 -2.111 5.812 -9.917 1.00 0.00 C ATOM 305 C GLN A 25 -2.857 6.589 -8.838 1.00 0.00 C ATOM 306 O GLN A 25 -2.448 7.684 -8.452 1.00 0.00 O ATOM 307 CB GLN A 25 -2.353 6.455 -11.284 1.00 0.00 C ATOM 308 CG GLN A 25 -1.329 6.056 -12.334 1.00 0.00 C ATOM 309 CD GLN A 25 -0.062 6.886 -12.259 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.879 6.540 -11.544 1.00 0.00 O ATOM 311 NE2 GLN A 25 -0.032 7.988 -12.998 1.00 0.00 N ATOM 0 H GLN A 25 -2.928 4.105 -10.819 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.045 5.845 -9.691 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.347 6.179 -11.635 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.344 7.539 -11.173 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.077 5.003 -12.208 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.770 6.162 -13.325 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.835 8.236 -13.576 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.794 8.586 -12.988 1.00 0.00 H new ATOM 320 N ASP A 26 -3.954 6.016 -8.355 1.00 0.00 N ATOM 321 CA ASP A 26 -4.758 6.654 -7.319 1.00 0.00 C ATOM 322 C ASP A 26 -4.093 6.517 -5.953 1.00 0.00 C ATOM 323 O ASP A 26 -4.532 7.120 -4.973 1.00 0.00 O ATOM 324 CB ASP A 26 -6.159 6.042 -7.281 1.00 0.00 C ATOM 325 CG ASP A 26 -7.001 6.592 -6.147 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.751 6.210 -4.984 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.910 7.403 -6.421 1.00 0.00 O ATOM 0 H ASP A 26 -4.307 5.110 -8.664 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.839 7.714 -7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.662 6.234 -8.229 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.077 4.960 -7.177 1.00 0.00 H new ATOM 332 N CYS A 27 -3.031 5.720 -5.895 1.00 0.00 N ATOM 333 CA CYS A 27 -2.305 5.502 -4.650 1.00 0.00 C ATOM 334 C CYS A 27 -1.688 6.803 -4.145 1.00 0.00 C ATOM 335 O CYS A 27 -1.088 7.569 -4.899 1.00 0.00 O ATOM 336 CB CYS A 27 -1.212 4.451 -4.850 1.00 0.00 C ATOM 337 SG CYS A 27 -0.802 3.508 -3.346 1.00 0.00 S ATOM 0 H CYS A 27 -2.654 5.214 -6.697 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.014 5.143 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.530 3.755 -5.627 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.311 4.944 -5.213 1.00 0.00 H new ATOM 0 HG CYS A 27 0.457 3.186 -3.366 1.00 0.00 H new ATOM 342 N PRO A 28 -1.839 7.061 -2.837 1.00 0.00 N ATOM 343 CA PRO A 28 -1.304 8.268 -2.201 1.00 0.00 C ATOM 344 C PRO A 28 0.219 8.256 -2.123 1.00 0.00 C ATOM 345 O PRO A 28 0.847 9.293 -1.909 1.00 0.00 O ATOM 346 CB PRO A 28 -1.912 8.229 -0.797 1.00 0.00 C ATOM 347 CG PRO A 28 -2.187 6.787 -0.544 1.00 0.00 C ATOM 348 CD PRO A 28 -2.544 6.193 -1.879 1.00 0.00 C ATOM 0 HA PRO A 28 -1.552 9.169 -2.763 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.224 8.637 -0.056 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.825 8.822 -0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.314 6.292 -0.118 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.003 6.664 0.168 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.216 5.157 -1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.621 6.200 -2.047 1.00 0.00 H new ATOM 356 N ILE A 29 0.806 7.077 -2.298 1.00 0.00 N ATOM 357 CA ILE A 29 2.255 6.931 -2.249 1.00 0.00 C ATOM 358 C ILE A 29 2.827 6.649 -3.635 1.00 0.00 C ATOM 359 O ILE A 29 3.741 7.335 -4.090 1.00 0.00 O ATOM 360 CB ILE A 29 2.675 5.799 -1.293 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.953 5.941 0.049 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.183 5.807 -1.093 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.140 4.752 0.965 1.00 0.00 C ATOM 0 H ILE A 29 0.300 6.209 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 29 2.654 7.875 -1.879 1.00 0.00 H new ATOM 0 HB ILE A 29 2.392 4.845 -1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.313 6.838 0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.888 6.084 -0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.464 5.001 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.678 5.663 -2.053 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.489 6.763 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.601 4.922 1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.753 3.855 0.481 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.201 4.620 1.178 1.00 0.00 H new ATOM 375 N GLU A 30 2.280 5.636 -4.299 1.00 0.00 N ATOM 376 CA GLU A 30 2.736 5.264 -5.634 1.00 0.00 C ATOM 377 C GLU A 30 4.207 4.860 -5.614 1.00 0.00 C ATOM 378 O GLU A 30 4.901 4.953 -6.626 1.00 0.00 O ATOM 379 CB GLU A 30 2.527 6.425 -6.610 1.00 0.00 C ATOM 380 CG GLU A 30 1.100 6.944 -6.641 1.00 0.00 C ATOM 381 CD GLU A 30 0.811 7.782 -7.872 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.014 7.274 -8.995 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.382 8.944 -7.712 1.00 0.00 O ATOM 0 H GLU A 30 1.522 5.059 -3.936 1.00 0.00 H new ATOM 0 HA GLU A 30 2.147 4.409 -5.966 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.196 7.242 -6.339 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.809 6.102 -7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.410 6.101 -6.610 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.915 7.541 -5.748 1.00 0.00 H new ATOM 390 N TRP A 31 4.675 4.413 -4.454 1.00 0.00 N ATOM 391 CA TRP A 31 6.065 3.995 -4.302 1.00 0.00 C ATOM 392 C TRP A 31 6.253 3.192 -3.020 1.00 0.00 C ATOM 393 O TRP A 31 5.836 3.617 -1.942 1.00 0.00 O ATOM 394 CB TRP A 31 6.987 5.215 -4.294 1.00 0.00 C ATOM 395 CG TRP A 31 7.002 5.956 -5.597 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.276 7.068 -5.916 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.781 5.638 -6.755 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.556 7.459 -7.203 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.477 6.599 -7.739 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.707 4.636 -7.057 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.066 6.584 -9.001 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.290 4.622 -8.309 1.00 0.00 C ATOM 403 CH2 TRP A 31 8.969 5.592 -9.269 1.00 0.00 C ATOM 0 H TRP A 31 4.114 4.331 -3.606 1.00 0.00 H new ATOM 0 HA TRP A 31 6.323 3.359 -5.149 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.673 5.894 -3.502 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.001 4.894 -4.055 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.584 7.567 -5.254 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.144 8.260 -7.682 1.00 0.00 H new ATOM 0 HE3 TRP A 31 8.962 3.885 -6.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.818 7.330 -9.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.005 3.851 -8.553 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.444 5.555 -10.238 1.00 0.00 H new ATOM 414 N PHE A 32 6.885 2.029 -3.143 1.00 0.00 N ATOM 415 CA PHE A 32 7.128 1.166 -1.993 1.00 0.00 C ATOM 416 C PHE A 32 8.466 0.444 -2.128 1.00 0.00 C ATOM 417 O PHE A 32 8.859 0.042 -3.224 1.00 0.00 O ATOM 418 CB PHE A 32 5.998 0.145 -1.847 1.00 0.00 C ATOM 419 CG PHE A 32 4.640 0.770 -1.698 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.003 1.343 -2.786 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.002 0.787 -0.468 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.754 1.919 -2.653 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.753 1.361 -0.328 1.00 0.00 C ATOM 424 CZ PHE A 32 2.129 1.929 -1.421 1.00 0.00 C ATOM 0 H PHE A 32 7.238 1.663 -4.027 1.00 0.00 H new ATOM 0 HA PHE A 32 7.161 1.792 -1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.995 -0.508 -2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.197 -0.483 -0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.489 1.340 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.487 0.347 0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.268 2.360 -3.510 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.265 1.365 0.636 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.154 2.380 -1.313 1.00 0.00 H new ATOM 434 N HIS A 33 9.161 0.285 -1.007 1.00 0.00 N ATOM 435 CA HIS A 33 10.455 -0.388 -0.999 1.00 0.00 C ATOM 436 C HIS A 33 10.290 -1.887 -1.227 1.00 0.00 C ATOM 437 O HIS A 33 9.297 -2.483 -0.807 1.00 0.00 O ATOM 438 CB HIS A 33 11.175 -0.138 0.327 1.00 0.00 C ATOM 439 CG HIS A 33 11.331 1.313 0.660 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.418 2.401 -0.141 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.418 1.784 1.953 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.553 3.498 0.674 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.549 3.098 1.933 1.00 0.00 N flip ATOM 0 H HIS A 33 8.850 0.613 -0.092 1.00 0.00 H new ATOM 0 HA HIS A 33 11.054 0.021 -1.812 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.623 -0.629 1.129 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.161 -0.601 0.289 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.384 1.174 2.843 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.647 4.521 0.340 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.633 3.702 2.751 1.00 0.00 H new ATOM 451 N TYR A 34 11.267 -2.491 -1.894 1.00 0.00 N ATOM 452 CA TYR A 34 11.228 -3.920 -2.181 1.00 0.00 C ATOM 453 C TYR A 34 11.297 -4.736 -0.894 1.00 0.00 C ATOM 454 O TYR A 34 10.687 -5.798 -0.785 1.00 0.00 O ATOM 455 CB TYR A 34 12.382 -4.308 -3.106 1.00 0.00 C ATOM 456 CG TYR A 34 12.136 -3.965 -4.558 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.566 -2.750 -4.919 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.474 -4.856 -5.570 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.338 -2.433 -6.244 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.251 -4.547 -6.898 1.00 0.00 C ATOM 461 CZ TYR A 34 11.683 -3.335 -7.230 1.00 0.00 C ATOM 462 OH TYR A 34 11.459 -3.022 -8.551 1.00 0.00 O ATOM 0 H TYR A 34 12.096 -2.013 -2.246 1.00 0.00 H new ATOM 0 HA TYR A 34 10.283 -4.139 -2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.289 -3.805 -2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.561 -5.380 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.297 -2.041 -4.150 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.919 -5.806 -5.314 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.892 -1.485 -6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.520 -5.251 -7.672 1.00 0.00 H new ATOM 0 HH TYR A 34 11.759 -3.763 -9.118 1.00 0.00 H new ATOM 472 N GLY A 35 12.046 -4.229 0.081 1.00 0.00 N ATOM 473 CA GLY A 35 12.182 -4.922 1.349 1.00 0.00 C ATOM 474 C GLY A 35 10.967 -4.747 2.239 1.00 0.00 C ATOM 475 O GLY A 35 10.661 -5.611 3.061 1.00 0.00 O ATOM 0 H GLY A 35 12.561 -3.351 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.343 -5.984 1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.066 -4.552 1.869 1.00 0.00 H new ATOM 479 N CYS A 36 10.273 -3.626 2.076 1.00 0.00 N ATOM 480 CA CYS A 36 9.086 -3.338 2.872 1.00 0.00 C ATOM 481 C CYS A 36 7.897 -4.165 2.393 1.00 0.00 C ATOM 482 O CYS A 36 7.094 -4.642 3.196 1.00 0.00 O ATOM 483 CB CYS A 36 8.747 -1.848 2.800 1.00 0.00 C ATOM 484 SG CYS A 36 9.715 -0.810 3.942 1.00 0.00 S ATOM 0 H CYS A 36 10.512 -2.901 1.399 1.00 0.00 H new ATOM 0 HA CYS A 36 9.299 -3.605 3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.910 -1.498 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.687 -1.717 3.016 1.00 0.00 H new ATOM 0 HG CYS A 36 9.421 0.441 3.746 1.00 0.00 H new ATOM 489 N VAL A 37 7.790 -4.332 1.078 1.00 0.00 N ATOM 490 CA VAL A 37 6.700 -5.102 0.491 1.00 0.00 C ATOM 491 C VAL A 37 7.097 -6.562 0.305 1.00 0.00 C ATOM 492 O VAL A 37 6.243 -7.445 0.232 1.00 0.00 O ATOM 493 CB VAL A 37 6.270 -4.521 -0.868 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.801 -3.083 -0.710 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.412 -4.610 -1.870 1.00 0.00 C ATOM 0 H VAL A 37 8.445 -3.944 0.399 1.00 0.00 H new ATOM 0 HA VAL A 37 5.861 -5.042 1.184 1.00 0.00 H new ATOM 0 HB VAL A 37 5.436 -5.111 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.501 -2.689 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.952 -3.050 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.613 -2.477 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.091 -4.195 -2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.267 -4.046 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.697 -5.653 -2.005 1.00 0.00 H new ATOM 505 N GLY A 38 8.401 -6.810 0.229 1.00 0.00 N ATOM 506 CA GLY A 38 8.890 -8.165 0.052 1.00 0.00 C ATOM 507 C GLY A 38 8.985 -8.561 -1.408 1.00 0.00 C ATOM 508 O GLY A 38 8.182 -9.358 -1.897 1.00 0.00 O ATOM 0 H GLY A 38 9.128 -6.097 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.873 -8.257 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.227 -8.858 0.571 1.00 0.00 H new ATOM 512 N LEU A 39 9.966 -8.003 -2.108 1.00 0.00 N ATOM 513 CA LEU A 39 10.163 -8.301 -3.523 1.00 0.00 C ATOM 514 C LEU A 39 11.644 -8.480 -3.841 1.00 0.00 C ATOM 515 O LEU A 39 12.414 -7.520 -3.827 1.00 0.00 O ATOM 516 CB LEU A 39 9.575 -7.183 -4.386 1.00 0.00 C ATOM 517 CG LEU A 39 8.056 -7.196 -4.557 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.590 -5.940 -5.278 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.615 -8.441 -5.312 1.00 0.00 C ATOM 0 H LEU A 39 10.638 -7.341 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 39 9.647 -9.235 -3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.863 -6.226 -3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.032 -7.235 -5.374 1.00 0.00 H new ATOM 0 HG LEU A 39 7.598 -7.214 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.506 -5.966 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.873 -5.061 -4.698 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.056 -5.891 -6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.531 -8.433 -5.424 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.082 -8.454 -6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.916 -9.329 -4.756 1.00 0.00 H new ATOM 531 N THR A 40 12.036 -9.717 -4.130 1.00 0.00 N ATOM 532 CA THR A 40 13.424 -10.023 -4.453 1.00 0.00 C ATOM 533 C THR A 40 13.821 -9.421 -5.796 1.00 0.00 C ATOM 534 O THR A 40 14.939 -8.932 -5.960 1.00 0.00 O ATOM 535 CB THR A 40 13.671 -11.543 -4.491 1.00 0.00 C ATOM 536 OG1 THR A 40 12.900 -12.138 -5.541 1.00 0.00 O ATOM 537 CG2 THR A 40 13.305 -12.184 -3.161 1.00 0.00 C ATOM 0 H THR A 40 11.411 -10.523 -4.147 1.00 0.00 H new ATOM 0 HA THR A 40 14.036 -9.583 -3.665 1.00 0.00 H new ATOM 0 HB THR A 40 14.731 -11.712 -4.678 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.479 -12.315 -6.312 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.488 -13.257 -3.212 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.914 -11.749 -2.368 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.251 -12.005 -2.949 1.00 0.00 H new ATOM 545 N GLU A 41 12.899 -9.460 -6.752 1.00 0.00 N ATOM 546 CA GLU A 41 13.155 -8.917 -8.082 1.00 0.00 C ATOM 547 C GLU A 41 11.912 -8.230 -8.637 1.00 0.00 C ATOM 548 O GLU A 41 10.813 -8.388 -8.107 1.00 0.00 O ATOM 549 CB GLU A 41 13.604 -10.029 -9.032 1.00 0.00 C ATOM 550 CG GLU A 41 12.474 -10.940 -9.480 1.00 0.00 C ATOM 551 CD GLU A 41 12.092 -11.958 -8.424 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.859 -12.923 -8.223 1.00 0.00 O ATOM 553 OE2 GLU A 41 11.025 -11.790 -7.797 1.00 0.00 O ATOM 0 H GLU A 41 11.969 -9.861 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 41 13.951 -8.177 -7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.067 -9.580 -9.910 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.369 -10.629 -8.540 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.602 -10.335 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.771 -11.461 -10.390 1.00 0.00 H new ATOM 560 N ALA A 42 12.094 -7.465 -9.709 1.00 0.00 N ATOM 561 CA ALA A 42 10.988 -6.754 -10.338 1.00 0.00 C ATOM 562 C ALA A 42 9.880 -7.717 -10.749 1.00 0.00 C ATOM 563 O ALA A 42 10.118 -8.734 -11.400 1.00 0.00 O ATOM 564 CB ALA A 42 11.483 -5.970 -11.544 1.00 0.00 C ATOM 0 H ALA A 42 12.998 -7.322 -10.160 1.00 0.00 H new ATOM 0 HA ALA A 42 10.575 -6.056 -9.609 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.647 -5.444 -12.004 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.235 -5.248 -11.225 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.923 -6.656 -12.268 1.00 0.00 H new ATOM 570 N PRO A 43 8.638 -7.391 -10.360 1.00 0.00 N ATOM 571 CA PRO A 43 7.467 -8.215 -10.677 1.00 0.00 C ATOM 572 C PRO A 43 7.118 -8.179 -12.160 1.00 0.00 C ATOM 573 O PRO A 43 6.658 -7.160 -12.676 1.00 0.00 O ATOM 574 CB PRO A 43 6.350 -7.577 -9.848 1.00 0.00 C ATOM 575 CG PRO A 43 6.779 -6.164 -9.657 1.00 0.00 C ATOM 576 CD PRO A 43 8.281 -6.194 -9.581 1.00 0.00 C ATOM 0 HA PRO A 43 7.636 -9.268 -10.451 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.392 -7.633 -10.365 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.227 -8.086 -8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.442 -5.539 -10.484 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.350 -5.746 -8.746 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.723 -5.292 -10.005 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.630 -6.266 -8.551 1.00 0.00 H new ATOM 584 N LYS A 44 7.338 -9.297 -12.843 1.00 0.00 N ATOM 585 CA LYS A 44 7.044 -9.395 -14.268 1.00 0.00 C ATOM 586 C LYS A 44 5.635 -8.896 -14.569 1.00 0.00 C ATOM 587 O LYS A 44 5.443 -8.015 -15.406 1.00 0.00 O ATOM 588 CB LYS A 44 7.196 -10.842 -14.743 1.00 0.00 C ATOM 589 CG LYS A 44 8.632 -11.234 -15.049 1.00 0.00 C ATOM 590 CD LYS A 44 9.081 -10.697 -16.397 1.00 0.00 C ATOM 591 CE LYS A 44 10.138 -11.590 -17.028 1.00 0.00 C ATOM 592 NZ LYS A 44 9.579 -12.907 -17.438 1.00 0.00 N ATOM 0 H LYS A 44 7.719 -10.149 -12.432 1.00 0.00 H new ATOM 0 HA LYS A 44 7.755 -8.766 -14.804 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.801 -11.510 -13.978 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.590 -10.988 -15.637 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.289 -10.852 -14.267 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.723 -12.320 -15.040 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.222 -10.621 -17.064 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.480 -9.690 -16.274 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.564 -11.090 -17.898 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.952 -11.746 -16.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.166 -13.313 -18.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.572 -13.551 -16.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.607 -12.779 -17.786 1.00 0.00 H new ATOM 606 N GLY A 45 4.651 -9.463 -13.877 1.00 0.00 N ATOM 607 CA GLY A 45 3.272 -9.061 -14.084 1.00 0.00 C ATOM 608 C GLY A 45 2.939 -7.754 -13.393 1.00 0.00 C ATOM 609 O GLY A 45 3.808 -6.902 -13.206 1.00 0.00 O ATOM 0 H GLY A 45 4.784 -10.193 -13.177 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.082 -8.962 -15.153 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.609 -9.843 -13.714 1.00 0.00 H new ATOM 613 N LYS A 46 1.676 -7.591 -13.014 1.00 0.00 N ATOM 614 CA LYS A 46 1.228 -6.378 -12.340 1.00 0.00 C ATOM 615 C LYS A 46 1.291 -6.543 -10.825 1.00 0.00 C ATOM 616 O LYS A 46 0.811 -7.536 -10.279 1.00 0.00 O ATOM 617 CB LYS A 46 -0.199 -6.030 -12.767 1.00 0.00 C ATOM 618 CG LYS A 46 -0.299 -5.514 -14.193 1.00 0.00 C ATOM 619 CD LYS A 46 -0.150 -4.004 -14.251 1.00 0.00 C ATOM 620 CE LYS A 46 -0.200 -3.493 -15.683 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.598 -3.374 -16.181 1.00 0.00 N ATOM 0 H LYS A 46 0.943 -8.285 -13.162 1.00 0.00 H new ATOM 0 HA LYS A 46 1.895 -5.565 -12.627 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.826 -6.916 -12.665 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.599 -5.277 -12.088 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.473 -5.980 -14.805 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.260 -5.802 -14.619 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.944 -3.536 -13.669 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.795 -3.713 -13.793 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.289 -2.521 -15.739 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.359 -4.169 -16.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.589 -3.023 -17.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.057 -4.307 -16.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.125 -2.709 -15.580 1.00 0.00 H new ATOM 635 N TRP A 47 1.884 -5.563 -10.153 1.00 0.00 N ATOM 636 CA TRP A 47 2.008 -5.600 -8.700 1.00 0.00 C ATOM 637 C TRP A 47 1.221 -4.463 -8.058 1.00 0.00 C ATOM 638 O TRP A 47 1.332 -3.308 -8.469 1.00 0.00 O ATOM 639 CB TRP A 47 3.479 -5.513 -8.290 1.00 0.00 C ATOM 640 CG TRP A 47 3.681 -5.465 -6.806 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.871 -6.528 -5.970 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.709 -4.294 -5.982 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.017 -6.088 -4.676 1.00 0.00 N ATOM 644 CE2 TRP A 47 3.922 -4.722 -4.657 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.578 -2.926 -6.236 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.005 -3.829 -3.592 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.661 -2.042 -5.177 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.873 -2.496 -3.869 1.00 0.00 C ATOM 0 H TRP A 47 2.286 -4.734 -10.590 1.00 0.00 H new ATOM 0 HA TRP A 47 1.596 -6.546 -8.349 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.013 -6.373 -8.694 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.922 -4.624 -8.739 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.902 -7.562 -6.280 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.171 -6.683 -3.862 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.415 -2.566 -7.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.168 -4.177 -2.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.561 -0.983 -5.361 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.933 -1.779 -3.063 1.00 0.00 H new ATOM 659 N TYR A 48 0.425 -4.797 -7.048 1.00 0.00 N ATOM 660 CA TYR A 48 -0.382 -3.803 -6.350 1.00 0.00 C ATOM 661 C TYR A 48 -0.014 -3.743 -4.871 1.00 0.00 C ATOM 662 O TYR A 48 -0.142 -4.730 -4.146 1.00 0.00 O ATOM 663 CB TYR A 48 -1.870 -4.125 -6.504 1.00 0.00 C ATOM 664 CG TYR A 48 -2.373 -3.999 -7.924 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.871 -2.793 -8.400 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.352 -5.086 -8.789 1.00 0.00 C ATOM 667 CE1 TYR A 48 -3.333 -2.672 -9.697 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.810 -4.975 -10.087 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.300 -3.766 -10.537 1.00 0.00 C ATOM 670 OH TYR A 48 -3.758 -3.652 -11.829 1.00 0.00 O ATOM 0 H TYR A 48 0.321 -5.748 -6.695 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.179 -2.829 -6.796 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.052 -5.140 -6.152 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.446 -3.457 -5.863 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.898 -1.935 -7.745 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.971 -6.034 -8.440 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.718 -1.727 -10.051 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.785 -5.830 -10.747 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.248 -2.958 -12.297 1.00 0.00 H new ATOM 680 N CYS A 49 0.444 -2.576 -4.429 1.00 0.00 N ATOM 681 CA CYS A 49 0.832 -2.383 -3.037 1.00 0.00 C ATOM 682 C CYS A 49 -0.203 -2.992 -2.095 1.00 0.00 C ATOM 683 O CYS A 49 -1.370 -3.168 -2.445 1.00 0.00 O ATOM 684 CB CYS A 49 0.999 -0.893 -2.734 1.00 0.00 C ATOM 685 SG CYS A 49 -0.569 -0.015 -2.433 1.00 0.00 S ATOM 0 H CYS A 49 0.555 -1.749 -5.016 1.00 0.00 H new ATOM 0 HA CYS A 49 1.785 -2.888 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.640 -0.781 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.514 -0.419 -3.569 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.449 1.226 -2.800 1.00 0.00 H new ATOM 690 N PRO A 50 0.233 -3.321 -0.870 1.00 0.00 N ATOM 691 CA PRO A 50 -0.639 -3.914 0.148 1.00 0.00 C ATOM 692 C PRO A 50 -1.672 -2.924 0.675 1.00 0.00 C ATOM 693 O PRO A 50 -2.608 -3.305 1.376 1.00 0.00 O ATOM 694 CB PRO A 50 0.334 -4.314 1.259 1.00 0.00 C ATOM 695 CG PRO A 50 1.497 -3.398 1.092 1.00 0.00 C ATOM 696 CD PRO A 50 1.611 -3.139 -0.385 1.00 0.00 C ATOM 0 HA PRO A 50 -1.220 -4.747 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.121 -4.201 2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.635 -5.357 1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.344 -2.469 1.641 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.409 -3.851 1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.980 -2.134 -0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.301 -3.835 -0.863 1.00 0.00 H new ATOM 704 N GLN A 51 -1.494 -1.652 0.332 1.00 0.00 N ATOM 705 CA GLN A 51 -2.411 -0.608 0.772 1.00 0.00 C ATOM 706 C GLN A 51 -3.656 -0.570 -0.109 1.00 0.00 C ATOM 707 O GLN A 51 -4.742 -0.211 0.348 1.00 0.00 O ATOM 708 CB GLN A 51 -1.716 0.754 0.749 1.00 0.00 C ATOM 709 CG GLN A 51 -1.087 1.139 2.079 1.00 0.00 C ATOM 710 CD GLN A 51 -1.068 2.638 2.304 1.00 0.00 C ATOM 711 OE1 GLN A 51 -1.452 3.122 3.369 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.620 3.382 1.300 1.00 0.00 N ATOM 0 H GLN A 51 -0.724 -1.320 -0.249 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.717 -0.836 1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.943 0.745 -0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.440 1.517 0.465 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.638 0.661 2.889 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.067 0.757 2.118 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.312 2.939 0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.584 4.397 1.394 1.00 0.00 H new ATOM 721 N CYS A 52 -3.492 -0.944 -1.373 1.00 0.00 N ATOM 722 CA CYS A 52 -4.601 -0.952 -2.319 1.00 0.00 C ATOM 723 C CYS A 52 -5.332 -2.292 -2.288 1.00 0.00 C ATOM 724 O CYS A 52 -6.542 -2.348 -2.069 1.00 0.00 O ATOM 725 CB CYS A 52 -4.095 -0.668 -3.734 1.00 0.00 C ATOM 726 SG CYS A 52 -3.651 1.074 -4.029 1.00 0.00 S ATOM 0 H CYS A 52 -2.601 -1.246 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.300 -0.169 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.223 -1.292 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.863 -0.962 -4.449 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.450 1.297 -3.584 1.00 0.00 H new ATOM 731 N THR A 53 -4.587 -3.371 -2.509 1.00 0.00 N ATOM 732 CA THR A 53 -5.163 -4.710 -2.508 1.00 0.00 C ATOM 733 C THR A 53 -6.088 -4.909 -1.313 1.00 0.00 C ATOM 734 O THR A 53 -7.092 -5.615 -1.405 1.00 0.00 O ATOM 735 CB THR A 53 -4.067 -5.792 -2.480 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.196 -5.637 -3.607 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.681 -7.184 -2.495 1.00 0.00 C ATOM 0 H THR A 53 -3.584 -3.343 -2.691 1.00 0.00 H new ATOM 0 HA THR A 53 -5.737 -4.808 -3.429 1.00 0.00 H new ATOM 0 HB THR A 53 -3.494 -5.674 -1.560 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.559 -4.913 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.888 -7.932 -2.475 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.320 -7.309 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.275 -7.310 -3.400 1.00 0.00 H new ATOM 745 N ALA A 54 -5.744 -4.282 -0.193 1.00 0.00 N ATOM 746 CA ALA A 54 -6.546 -4.389 1.019 1.00 0.00 C ATOM 747 C ALA A 54 -7.876 -3.659 0.864 1.00 0.00 C ATOM 748 O ALA A 54 -8.907 -4.116 1.355 1.00 0.00 O ATOM 749 CB ALA A 54 -5.777 -3.840 2.212 1.00 0.00 C ATOM 0 H ALA A 54 -4.915 -3.695 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.758 -5.444 1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.389 -3.926 3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.856 -4.408 2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.535 -2.792 2.038 1.00 0.00 H new ATOM 755 N ALA A 55 -7.844 -2.521 0.178 1.00 0.00 N ATOM 756 CA ALA A 55 -9.047 -1.728 -0.043 1.00 0.00 C ATOM 757 C ALA A 55 -9.917 -2.343 -1.134 1.00 0.00 C ATOM 758 O ALA A 55 -11.136 -2.437 -0.989 1.00 0.00 O ATOM 759 CB ALA A 55 -8.677 -0.297 -0.404 1.00 0.00 C ATOM 0 H ALA A 55 -6.998 -2.128 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.622 -1.720 0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.585 0.284 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.103 0.147 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.077 -0.295 -1.314 1.00 0.00 H new ATOM 765 N MET A 56 -9.283 -2.759 -2.225 1.00 0.00 N ATOM 766 CA MET A 56 -10.001 -3.365 -3.341 1.00 0.00 C ATOM 767 C MET A 56 -10.646 -4.682 -2.920 1.00 0.00 C ATOM 768 O MET A 56 -11.718 -5.043 -3.406 1.00 0.00 O ATOM 769 CB MET A 56 -9.052 -3.601 -4.517 1.00 0.00 C ATOM 770 CG MET A 56 -8.397 -2.331 -5.034 1.00 0.00 C ATOM 771 SD MET A 56 -7.536 -2.580 -6.599 1.00 0.00 S ATOM 772 CE MET A 56 -5.951 -3.181 -6.020 1.00 0.00 C ATOM 0 H MET A 56 -8.275 -2.688 -2.361 1.00 0.00 H new ATOM 0 HA MET A 56 -10.788 -2.678 -3.651 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.275 -4.302 -4.211 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.604 -4.072 -5.330 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.157 -1.561 -5.161 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.691 -1.962 -4.290 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.151 -2.626 -6.510 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.881 -3.042 -4.941 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.855 -4.241 -6.256 1.00 0.00 H new ATOM 782 N LYS A 57 -9.986 -5.397 -2.015 1.00 0.00 N ATOM 783 CA LYS A 57 -10.495 -6.673 -1.528 1.00 0.00 C ATOM 784 C LYS A 57 -11.741 -6.471 -0.672 1.00 0.00 C ATOM 785 O LYS A 57 -12.679 -7.268 -0.726 1.00 0.00 O ATOM 786 CB LYS A 57 -9.419 -7.399 -0.718 1.00 0.00 C ATOM 787 CG LYS A 57 -8.503 -8.267 -1.564 1.00 0.00 C ATOM 788 CD LYS A 57 -7.935 -9.426 -0.762 1.00 0.00 C ATOM 789 CE LYS A 57 -6.844 -10.155 -1.531 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.397 -10.938 -2.670 1.00 0.00 N ATOM 0 H LYS A 57 -9.097 -5.114 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.764 -7.282 -2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.818 -6.662 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.901 -8.021 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.055 -8.653 -2.421 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.687 -7.661 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.531 -9.055 0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.734 -10.124 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.119 -9.432 -1.905 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.309 -10.824 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.622 -11.420 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.070 -11.645 -2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.886 -10.297 -3.327 1.00 0.00 H new