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 134:sc= 0.563 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.587 K(o=-0.3,f=-1) USER MOD Set 1.3: A 27 CYS SG : rot 50:sc= -0.476 USER MOD Set 1.4: A 49 CYS SG : rot -145:sc= 0.0479 USER MOD Set 1.5: A 52 CYS SG : rot 141:sc= 0.151 USER MOD Set 2.1: A 9 CYS SG : rot 50:sc= 0.44 USER MOD Set 2.2: A 11 CYS SG : rot -70:sc= -0.315 USER MOD Set 2.3: A 19 MET CE :methyl 173:sc= -8.29! (180deg=-6.85!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -1.05 F(o=-13!,f=-9.2) USER MOD Set 2.5: A 36 CYS SG : rot 180:sc= 0.0455 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 77:sc= 0.0242 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.5) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 108:sc= 0.85 USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0138) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 49:sc= 1.32 USER MOD Single : A 51 GLN :FLIP amide:sc= -1.1 F(o=-3,f=-1.1) USER MOD Single : A 53 THR OG1 : rot 83:sc= 0.127 USER MOD Single : A 56 MET CE :methyl -174:sc= -1.12 (180deg=-1.36) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.976 11.242 3.255 1.00 0.00 N ATOM 60 CA GLY A 7 8.667 9.834 3.429 1.00 0.00 C ATOM 61 C GLY A 7 7.585 9.357 2.480 1.00 0.00 C ATOM 62 O GLY A 7 6.434 9.782 2.577 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.570 9.245 3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.348 9.659 4.456 1.00 0.00 H new ATOM 66 N TYR A 8 7.955 8.473 1.560 1.00 0.00 N ATOM 67 CA TYR A 8 7.008 7.940 0.588 1.00 0.00 C ATOM 68 C TYR A 8 6.518 6.557 1.005 1.00 0.00 C ATOM 69 O TYR A 8 5.352 6.378 1.357 1.00 0.00 O ATOM 70 CB TYR A 8 7.654 7.868 -0.797 1.00 0.00 C ATOM 71 CG TYR A 8 7.571 9.164 -1.572 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.569 10.125 -1.464 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.496 9.428 -2.410 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.497 11.311 -2.169 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.417 10.610 -3.121 1.00 0.00 C ATOM 76 CZ TYR A 8 7.419 11.549 -2.996 1.00 0.00 C ATOM 77 OH TYR A 8 7.344 12.728 -3.701 1.00 0.00 O ATOM 0 H TYR A 8 8.904 8.110 1.467 1.00 0.00 H new ATOM 0 HA TYR A 8 6.151 8.612 0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.701 7.587 -0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.172 7.078 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.415 9.942 -0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.708 8.696 -2.508 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.281 12.048 -2.073 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.575 10.797 -3.771 1.00 0.00 H new ATOM 0 HH TYR A 8 6.523 12.737 -4.236 1.00 0.00 H new ATOM 87 N CYS A 9 7.419 5.580 0.964 1.00 0.00 N ATOM 88 CA CYS A 9 7.081 4.212 1.338 1.00 0.00 C ATOM 89 C CYS A 9 6.253 4.187 2.619 1.00 0.00 C ATOM 90 O CYS A 9 6.215 5.166 3.365 1.00 0.00 O ATOM 91 CB CYS A 9 8.353 3.383 1.523 1.00 0.00 C ATOM 92 SG CYS A 9 8.048 1.634 1.932 1.00 0.00 S ATOM 0 H CYS A 9 8.389 5.711 0.675 1.00 0.00 H new ATOM 0 HA CYS A 9 6.486 3.778 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.943 3.433 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.954 3.831 2.315 1.00 0.00 H new ATOM 0 HG CYS A 9 7.192 1.135 1.091 1.00 0.00 H new ATOM 97 N ILE A 10 5.594 3.061 2.869 1.00 0.00 N ATOM 98 CA ILE A 10 4.769 2.907 4.061 1.00 0.00 C ATOM 99 C ILE A 10 5.561 3.228 5.323 1.00 0.00 C ATOM 100 O ILE A 10 4.998 3.656 6.331 1.00 0.00 O ATOM 101 CB ILE A 10 4.202 1.479 4.173 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.287 0.450 3.851 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.010 1.309 3.243 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.909 -0.965 4.232 1.00 0.00 C ATOM 0 H ILE A 10 5.615 2.242 2.262 1.00 0.00 H new ATOM 0 HA ILE A 10 3.942 3.611 3.965 1.00 0.00 H new ATOM 0 HB ILE A 10 3.866 1.316 5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.504 0.485 2.783 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.204 0.725 4.372 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.620 0.295 3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.232 2.023 3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.323 1.487 2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.724 -1.641 3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.720 -1.015 5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.010 -1.259 3.691 1.00 0.00 H new ATOM 116 N CYS A 11 6.872 3.020 5.261 1.00 0.00 N ATOM 117 CA CYS A 11 7.744 3.288 6.398 1.00 0.00 C ATOM 118 C CYS A 11 8.074 4.774 6.492 1.00 0.00 C ATOM 119 O CYS A 11 8.953 5.179 7.252 1.00 0.00 O ATOM 120 CB CYS A 11 9.035 2.474 6.281 1.00 0.00 C ATOM 121 SG CYS A 11 10.001 2.825 4.777 1.00 0.00 S ATOM 0 H CYS A 11 7.354 2.666 4.435 1.00 0.00 H new ATOM 0 HA CYS A 11 7.217 2.993 7.305 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.657 2.672 7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.786 1.413 6.301 1.00 0.00 H new ATOM 0 HG CYS A 11 9.373 2.358 3.739 1.00 0.00 H new ATOM 126 N ASN A 12 7.363 5.583 5.714 1.00 0.00 N ATOM 127 CA ASN A 12 7.580 7.025 5.709 1.00 0.00 C ATOM 128 C ASN A 12 9.067 7.351 5.604 1.00 0.00 C ATOM 129 O ASN A 12 9.610 8.084 6.430 1.00 0.00 O ATOM 130 CB ASN A 12 6.996 7.655 6.975 1.00 0.00 C ATOM 131 CG ASN A 12 5.500 7.878 6.873 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.710 6.943 7.009 1.00 0.00 O ATOM 133 ND2 ASN A 12 5.102 9.122 6.632 1.00 0.00 N ATOM 0 H ASN A 12 6.631 5.265 5.079 1.00 0.00 H new ATOM 0 HA ASN A 12 7.073 7.440 4.838 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.207 7.011 7.829 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.490 8.608 7.165 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.107 9.333 6.553 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.791 9.866 6.526 1.00 0.00 H new ATOM 140 N GLN A 13 9.717 6.802 4.584 1.00 0.00 N ATOM 141 CA GLN A 13 11.141 7.034 4.372 1.00 0.00 C ATOM 142 C GLN A 13 11.410 7.500 2.945 1.00 0.00 C ATOM 143 O GLN A 13 10.638 7.211 2.030 1.00 0.00 O ATOM 144 CB GLN A 13 11.936 5.760 4.663 1.00 0.00 C ATOM 145 CG GLN A 13 11.912 5.350 6.127 1.00 0.00 C ATOM 146 CD GLN A 13 13.062 5.942 6.917 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.102 5.306 7.093 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.881 7.166 7.399 1.00 0.00 N ATOM 0 H GLN A 13 9.281 6.193 3.891 1.00 0.00 H new ATOM 0 HA GLN A 13 11.461 7.818 5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.535 4.946 4.059 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.970 5.908 4.352 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.969 5.665 6.573 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.950 4.263 6.197 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.003 7.656 7.229 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.620 7.616 7.939 1.00 0.00 H new ATOM 157 N VAL A 14 12.509 8.225 2.761 1.00 0.00 N ATOM 158 CA VAL A 14 12.880 8.731 1.445 1.00 0.00 C ATOM 159 C VAL A 14 12.991 7.597 0.432 1.00 0.00 C ATOM 160 O VAL A 14 13.227 6.445 0.797 1.00 0.00 O ATOM 161 CB VAL A 14 14.218 9.493 1.494 1.00 0.00 C ATOM 162 CG1 VAL A 14 14.038 10.844 2.171 1.00 0.00 C ATOM 163 CG2 VAL A 14 15.276 8.666 2.208 1.00 0.00 C ATOM 0 H VAL A 14 13.158 8.475 3.507 1.00 0.00 H new ATOM 0 HA VAL A 14 12.091 9.416 1.135 1.00 0.00 H new ATOM 0 HB VAL A 14 14.555 9.667 0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.993 11.368 2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.314 11.437 1.613 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.678 10.696 3.189 1.00 0.00 H new ATOM 0 HG21 VAL A 14 16.215 9.220 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.949 8.459 3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.423 7.726 1.676 1.00 0.00 H new ATOM 173 N SER A 15 12.820 7.932 -0.843 1.00 0.00 N ATOM 174 CA SER A 15 12.897 6.941 -1.911 1.00 0.00 C ATOM 175 C SER A 15 14.350 6.630 -2.258 1.00 0.00 C ATOM 176 O SER A 15 15.092 7.501 -2.713 1.00 0.00 O ATOM 177 CB SER A 15 12.159 7.442 -3.154 1.00 0.00 C ATOM 178 OG SER A 15 12.756 6.940 -4.337 1.00 0.00 O ATOM 0 H SER A 15 12.627 8.882 -1.162 1.00 0.00 H new ATOM 0 HA SER A 15 12.421 6.025 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.115 7.133 -3.110 1.00 0.00 H new ATOM 0 HB3 SER A 15 12.168 8.532 -3.172 1.00 0.00 H new ATOM 0 HG SER A 15 12.499 6.002 -4.461 1.00 0.00 H new ATOM 184 N TYR A 16 14.749 5.381 -2.041 1.00 0.00 N ATOM 185 CA TYR A 16 16.113 4.954 -2.329 1.00 0.00 C ATOM 186 C TYR A 16 16.124 3.583 -2.998 1.00 0.00 C ATOM 187 O TYR A 16 15.078 2.965 -3.190 1.00 0.00 O ATOM 188 CB TYR A 16 16.939 4.913 -1.042 1.00 0.00 C ATOM 189 CG TYR A 16 16.405 3.944 -0.011 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.679 2.584 -0.100 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.627 4.387 1.051 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.193 1.695 0.840 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.139 3.506 1.996 1.00 0.00 C ATOM 194 CZ TYR A 16 15.424 2.161 1.886 1.00 0.00 C ATOM 195 OH TYR A 16 14.938 1.279 2.824 1.00 0.00 O ATOM 0 H TYR A 16 14.147 4.647 -1.667 1.00 0.00 H new ATOM 0 HA TYR A 16 16.556 5.676 -3.014 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.965 4.640 -1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.970 5.912 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.282 2.216 -0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.400 5.439 1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.414 0.641 0.756 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.538 3.868 2.817 1.00 0.00 H new ATOM 0 HH TYR A 16 14.416 1.768 3.494 1.00 0.00 H new ATOM 205 N GLY A 17 17.318 3.113 -3.350 1.00 0.00 N ATOM 206 CA GLY A 17 17.445 1.819 -3.993 1.00 0.00 C ATOM 207 C GLY A 17 16.405 1.604 -5.074 1.00 0.00 C ATOM 208 O GLY A 17 16.146 2.496 -5.881 1.00 0.00 O ATOM 0 H GLY A 17 18.199 3.606 -3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.440 1.729 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 17 17.353 1.033 -3.243 1.00 0.00 H new ATOM 212 N GLU A 18 15.808 0.416 -5.092 1.00 0.00 N ATOM 213 CA GLU A 18 14.792 0.087 -6.085 1.00 0.00 C ATOM 214 C GLU A 18 13.394 0.163 -5.479 1.00 0.00 C ATOM 215 O GLU A 18 13.057 -0.597 -4.572 1.00 0.00 O ATOM 216 CB GLU A 18 15.038 -1.312 -6.654 1.00 0.00 C ATOM 217 CG GLU A 18 16.259 -1.398 -7.554 1.00 0.00 C ATOM 218 CD GLU A 18 16.120 -2.462 -8.625 1.00 0.00 C ATOM 219 OE1 GLU A 18 15.176 -2.365 -9.438 1.00 0.00 O ATOM 220 OE2 GLU A 18 16.954 -3.391 -8.652 1.00 0.00 O ATOM 0 H GLU A 18 16.010 -0.334 -4.431 1.00 0.00 H new ATOM 0 HA GLU A 18 14.859 0.817 -6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.155 -2.015 -5.829 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.159 -1.625 -7.218 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.426 -0.431 -8.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.139 -1.611 -6.947 1.00 0.00 H new ATOM 227 N MET A 19 12.586 1.088 -5.986 1.00 0.00 N ATOM 228 CA MET A 19 11.224 1.264 -5.496 1.00 0.00 C ATOM 229 C MET A 19 10.207 0.837 -6.549 1.00 0.00 C ATOM 230 O MET A 19 10.420 1.029 -7.746 1.00 0.00 O ATOM 231 CB MET A 19 10.985 2.723 -5.102 1.00 0.00 C ATOM 232 CG MET A 19 11.764 3.156 -3.871 1.00 0.00 C ATOM 233 SD MET A 19 10.907 4.423 -2.916 1.00 0.00 S ATOM 234 CE MET A 19 9.481 3.506 -2.341 1.00 0.00 C ATOM 0 H MET A 19 12.851 1.727 -6.736 1.00 0.00 H new ATOM 0 HA MET A 19 11.097 0.632 -4.617 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.258 3.366 -5.939 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.921 2.872 -4.919 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.945 2.288 -3.236 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.739 3.535 -4.178 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.917 4.115 -1.635 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.845 3.252 -3.189 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.811 2.591 -1.848 1.00 0.00 H new ATOM 244 N VAL A 20 9.100 0.256 -6.096 1.00 0.00 N ATOM 245 CA VAL A 20 8.050 -0.198 -7.000 1.00 0.00 C ATOM 246 C VAL A 20 6.818 0.694 -6.903 1.00 0.00 C ATOM 247 O VAL A 20 6.102 0.675 -5.902 1.00 0.00 O ATOM 248 CB VAL A 20 7.642 -1.653 -6.701 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.113 -1.778 -5.280 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.607 -2.133 -7.707 1.00 0.00 C ATOM 0 H VAL A 20 8.908 0.089 -5.108 1.00 0.00 H new ATOM 0 HA VAL A 20 8.456 -0.143 -8.010 1.00 0.00 H new ATOM 0 HB VAL A 20 8.525 -2.286 -6.792 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.830 -2.813 -5.087 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.888 -1.476 -4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.242 -1.135 -5.158 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.330 -3.163 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.723 -1.498 -7.650 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.026 -2.082 -8.712 1.00 0.00 H new ATOM 260 N GLY A 21 6.575 1.476 -7.950 1.00 0.00 N ATOM 261 CA GLY A 21 5.428 2.365 -7.963 1.00 0.00 C ATOM 262 C GLY A 21 4.118 1.619 -8.121 1.00 0.00 C ATOM 263 O GLY A 21 4.006 0.715 -8.950 1.00 0.00 O ATOM 0 H GLY A 21 7.152 1.510 -8.790 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.406 2.939 -7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.536 3.080 -8.778 1.00 0.00 H new ATOM 267 N CYS A 22 3.124 1.996 -7.324 1.00 0.00 N ATOM 268 CA CYS A 22 1.816 1.356 -7.377 1.00 0.00 C ATOM 269 C CYS A 22 1.128 1.632 -8.712 1.00 0.00 C ATOM 270 O CYS A 22 0.981 2.784 -9.119 1.00 0.00 O ATOM 271 CB CYS A 22 0.936 1.849 -6.226 1.00 0.00 C ATOM 272 SG CYS A 22 -0.619 0.921 -6.029 1.00 0.00 S ATOM 0 H CYS A 22 3.200 2.742 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 22 1.962 0.280 -7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.503 1.788 -5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.701 2.901 -6.387 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.792 0.626 -4.775 1.00 0.00 H new ATOM 277 N ASP A 23 0.710 0.567 -9.386 1.00 0.00 N ATOM 278 CA ASP A 23 0.037 0.694 -10.674 1.00 0.00 C ATOM 279 C ASP A 23 -1.076 1.736 -10.605 1.00 0.00 C ATOM 280 O ASP A 23 -1.333 2.448 -11.575 1.00 0.00 O ATOM 281 CB ASP A 23 -0.537 -0.655 -11.109 1.00 0.00 C ATOM 282 CG ASP A 23 -1.483 -0.530 -12.287 1.00 0.00 C ATOM 283 OD1 ASP A 23 -1.000 -0.267 -13.408 1.00 0.00 O ATOM 284 OD2 ASP A 23 -2.705 -0.694 -12.088 1.00 0.00 O ATOM 0 H ASP A 23 0.825 -0.394 -9.063 1.00 0.00 H new ATOM 0 HA ASP A 23 0.772 1.021 -11.409 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.280 -1.326 -11.373 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.064 -1.110 -10.270 1.00 0.00 H new ATOM 289 N ASN A 24 -1.733 1.817 -9.453 1.00 0.00 N ATOM 290 CA ASN A 24 -2.819 2.771 -9.258 1.00 0.00 C ATOM 291 C ASN A 24 -2.274 4.180 -9.046 1.00 0.00 C ATOM 292 O ASN A 24 -1.827 4.524 -7.953 1.00 0.00 O ATOM 293 CB ASN A 24 -3.679 2.359 -8.062 1.00 0.00 C ATOM 294 CG ASN A 24 -5.008 3.087 -8.027 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.553 3.458 -9.067 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.538 3.295 -6.827 1.00 0.00 N ATOM 0 H ASN A 24 -1.533 1.234 -8.640 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.435 2.771 -10.157 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.858 1.284 -8.100 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.134 2.560 -7.140 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.431 3.779 -6.741 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.052 2.970 -5.991 1.00 0.00 H new ATOM 303 N GLN A 25 -2.317 4.989 -10.099 1.00 0.00 N ATOM 304 CA GLN A 25 -1.828 6.361 -10.028 1.00 0.00 C ATOM 305 C GLN A 25 -2.526 7.131 -8.912 1.00 0.00 C ATOM 306 O GLN A 25 -1.991 8.110 -8.391 1.00 0.00 O ATOM 307 CB GLN A 25 -2.043 7.072 -11.365 1.00 0.00 C ATOM 308 CG GLN A 25 -1.083 6.621 -12.455 1.00 0.00 C ATOM 309 CD GLN A 25 0.314 7.180 -12.271 1.00 0.00 C ATOM 310 OE1 GLN A 25 1.282 6.431 -12.136 1.00 0.00 O ATOM 311 NE2 GLN A 25 0.426 8.503 -12.263 1.00 0.00 N ATOM 0 H GLN A 25 -2.685 4.719 -11.011 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.761 6.328 -9.810 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.066 6.899 -11.699 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.933 8.146 -11.218 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.036 5.532 -12.465 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.470 6.932 -13.426 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.403 9.086 -12.378 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.341 8.937 -12.142 1.00 0.00 H new ATOM 320 N ASP A 26 -3.722 6.683 -8.550 1.00 0.00 N ATOM 321 CA ASP A 26 -4.494 7.329 -7.494 1.00 0.00 C ATOM 322 C ASP A 26 -3.830 7.128 -6.135 1.00 0.00 C ATOM 323 O ASP A 26 -4.053 7.901 -5.203 1.00 0.00 O ATOM 324 CB ASP A 26 -5.920 6.778 -7.466 1.00 0.00 C ATOM 325 CG ASP A 26 -6.639 6.962 -8.788 1.00 0.00 C ATOM 326 OD1 ASP A 26 -5.994 6.789 -9.843 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.847 7.278 -8.767 1.00 0.00 O ATOM 0 H ASP A 26 -4.179 5.875 -8.972 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.530 8.398 -7.706 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.892 5.717 -7.216 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.483 7.276 -6.677 1.00 0.00 H new ATOM 332 N CYS A 27 -3.015 6.084 -6.030 1.00 0.00 N ATOM 333 CA CYS A 27 -2.319 5.779 -4.785 1.00 0.00 C ATOM 334 C CYS A 27 -1.633 7.023 -4.227 1.00 0.00 C ATOM 335 O CYS A 27 -0.965 7.768 -4.944 1.00 0.00 O ATOM 336 CB CYS A 27 -1.288 4.672 -5.010 1.00 0.00 C ATOM 337 SG CYS A 27 -0.781 3.808 -3.489 1.00 0.00 S ATOM 0 H CYS A 27 -2.820 5.435 -6.792 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.057 5.436 -4.060 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.699 3.944 -5.709 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.405 5.103 -5.482 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.837 3.441 -2.826 1.00 0.00 H new ATOM 342 N PRO A 28 -1.800 7.253 -2.916 1.00 0.00 N ATOM 343 CA PRO A 28 -1.203 8.404 -2.232 1.00 0.00 C ATOM 344 C PRO A 28 0.313 8.290 -2.119 1.00 0.00 C ATOM 345 O PRO A 28 1.006 9.286 -1.910 1.00 0.00 O ATOM 346 CB PRO A 28 -1.848 8.365 -0.845 1.00 0.00 C ATOM 347 CG PRO A 28 -2.223 6.938 -0.641 1.00 0.00 C ATOM 348 CD PRO A 28 -2.583 6.406 -2.001 1.00 0.00 C ATOM 0 HA PRO A 28 -1.377 9.335 -2.772 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.154 8.706 -0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.722 9.015 -0.796 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.396 6.375 -0.208 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.063 6.850 0.048 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.320 5.353 -2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.653 6.487 -2.194 1.00 0.00 H new ATOM 356 N ILE A 29 0.822 7.070 -2.259 1.00 0.00 N ATOM 357 CA ILE A 29 2.256 6.827 -2.174 1.00 0.00 C ATOM 358 C ILE A 29 2.835 6.469 -3.538 1.00 0.00 C ATOM 359 O ILE A 29 3.819 7.060 -3.980 1.00 0.00 O ATOM 360 CB ILE A 29 2.578 5.696 -1.179 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.860 5.938 0.150 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.080 5.591 -0.965 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.029 4.808 1.142 1.00 0.00 C ATOM 0 H ILE A 29 0.262 6.235 -2.432 1.00 0.00 H new ATOM 0 HA ILE A 29 2.712 7.752 -1.820 1.00 0.00 H new ATOM 0 HB ILE A 29 2.224 4.753 -1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.236 6.860 0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.797 6.086 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.292 4.788 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.569 5.378 -1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.457 6.533 -0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.494 5.047 2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.627 3.888 0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.088 4.673 1.363 1.00 0.00 H new ATOM 375 N GLU A 30 2.215 5.497 -4.201 1.00 0.00 N ATOM 376 CA GLU A 30 2.669 5.061 -5.517 1.00 0.00 C ATOM 377 C GLU A 30 4.176 4.823 -5.521 1.00 0.00 C ATOM 378 O GLU A 30 4.837 4.981 -6.547 1.00 0.00 O ATOM 379 CB GLU A 30 2.303 6.101 -6.578 1.00 0.00 C ATOM 380 CG GLU A 30 2.355 5.565 -7.999 1.00 0.00 C ATOM 381 CD GLU A 30 2.678 6.641 -9.017 1.00 0.00 C ATOM 382 OE1 GLU A 30 3.878 6.877 -9.270 1.00 0.00 O ATOM 383 OE2 GLU A 30 1.731 7.248 -9.560 1.00 0.00 O ATOM 0 H GLU A 30 1.398 4.997 -3.849 1.00 0.00 H new ATOM 0 HA GLU A 30 2.169 4.121 -5.752 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.299 6.476 -6.376 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.983 6.949 -6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.105 4.777 -8.059 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.396 5.111 -8.247 1.00 0.00 H new ATOM 390 N TRP A 31 4.712 4.443 -4.367 1.00 0.00 N ATOM 391 CA TRP A 31 6.142 4.183 -4.237 1.00 0.00 C ATOM 392 C TRP A 31 6.443 3.432 -2.945 1.00 0.00 C ATOM 393 O TRP A 31 6.318 3.983 -1.851 1.00 0.00 O ATOM 394 CB TRP A 31 6.924 5.497 -4.271 1.00 0.00 C ATOM 395 CG TRP A 31 6.936 6.146 -5.622 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.147 7.179 -6.042 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.776 5.804 -6.730 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.447 7.500 -7.344 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.443 6.672 -7.789 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.779 4.852 -6.930 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.077 6.612 -9.027 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.407 4.793 -8.159 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.055 5.669 -9.195 1.00 0.00 C ATOM 0 H TRP A 31 4.179 4.308 -3.508 1.00 0.00 H new ATOM 0 HA TRP A 31 6.452 3.561 -5.077 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.491 6.188 -3.548 1.00 0.00 H new ATOM 0 HB3 TRP A 31 7.951 5.309 -3.957 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.398 7.671 -5.439 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.000 8.236 -7.891 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.059 4.174 -6.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.807 7.286 -9.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.182 4.060 -8.324 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.565 5.599 -10.144 1.00 0.00 H new ATOM 414 N PHE A 32 6.840 2.171 -3.078 1.00 0.00 N ATOM 415 CA PHE A 32 7.159 1.343 -1.921 1.00 0.00 C ATOM 416 C PHE A 32 8.496 0.632 -2.112 1.00 0.00 C ATOM 417 O PHE A 32 8.975 0.478 -3.236 1.00 0.00 O ATOM 418 CB PHE A 32 6.051 0.315 -1.681 1.00 0.00 C ATOM 419 CG PHE A 32 4.690 0.928 -1.519 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.017 1.454 -2.610 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.083 0.979 -0.274 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.764 2.018 -2.464 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.829 1.542 -0.122 1.00 0.00 C ATOM 424 CZ PHE A 32 2.170 2.063 -1.219 1.00 0.00 C ATOM 0 H PHE A 32 6.949 1.700 -3.976 1.00 0.00 H new ATOM 0 HA PHE A 32 7.235 1.994 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.028 -0.385 -2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.289 -0.262 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.477 1.423 -3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.595 0.575 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.250 2.423 -3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.365 1.574 0.853 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.191 2.505 -1.102 1.00 0.00 H new ATOM 434 N HIS A 33 9.093 0.200 -1.005 1.00 0.00 N ATOM 435 CA HIS A 33 10.374 -0.495 -1.050 1.00 0.00 C ATOM 436 C HIS A 33 10.176 -1.984 -1.320 1.00 0.00 C ATOM 437 O HIS A 33 9.141 -2.554 -0.974 1.00 0.00 O ATOM 438 CB HIS A 33 11.131 -0.299 0.264 1.00 0.00 C ATOM 439 CG HIS A 33 11.393 1.138 0.596 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.529 2.221 -0.204 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.547 1.595 1.888 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.759 3.302 0.610 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.765 2.898 1.868 1.00 0.00 N flip ATOM 0 H HIS A 33 8.710 0.319 -0.067 1.00 0.00 H new ATOM 0 HA HIS A 33 10.961 -0.071 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.559 -0.752 1.074 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.081 -0.830 0.209 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.497 0.984 2.777 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.910 4.318 0.276 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.913 3.491 2.685 1.00 0.00 H new ATOM 451 N TYR A 34 11.173 -2.606 -1.939 1.00 0.00 N ATOM 452 CA TYR A 34 11.106 -4.027 -2.258 1.00 0.00 C ATOM 453 C TYR A 34 11.160 -4.873 -0.990 1.00 0.00 C ATOM 454 O TYR A 34 10.563 -5.946 -0.920 1.00 0.00 O ATOM 455 CB TYR A 34 12.253 -4.416 -3.193 1.00 0.00 C ATOM 456 CG TYR A 34 12.022 -4.017 -4.633 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.476 -2.781 -4.953 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.352 -4.877 -5.673 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.263 -2.413 -6.267 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.144 -4.517 -6.991 1.00 0.00 C ATOM 461 CZ TYR A 34 11.598 -3.284 -7.283 1.00 0.00 C ATOM 462 OH TYR A 34 11.389 -2.921 -8.593 1.00 0.00 O ATOM 0 H TYR A 34 12.037 -2.149 -2.230 1.00 0.00 H new ATOM 0 HA TYR A 34 10.157 -4.216 -2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.173 -3.951 -2.839 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.402 -5.495 -3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.213 -2.096 -4.161 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.778 -5.843 -5.448 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.836 -1.448 -6.498 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.407 -5.197 -7.788 1.00 0.00 H new ATOM 0 HH TYR A 34 11.680 -3.647 -9.184 1.00 0.00 H new ATOM 472 N GLY A 35 11.881 -4.380 0.013 1.00 0.00 N ATOM 473 CA GLY A 35 11.999 -5.101 1.266 1.00 0.00 C ATOM 474 C GLY A 35 10.801 -4.894 2.171 1.00 0.00 C ATOM 475 O GLY A 35 10.448 -5.773 2.958 1.00 0.00 O ATOM 0 H GLY A 35 12.385 -3.494 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.114 -6.165 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.902 -4.777 1.784 1.00 0.00 H new ATOM 479 N CYS A 36 10.174 -3.727 2.061 1.00 0.00 N ATOM 480 CA CYS A 36 9.009 -3.405 2.877 1.00 0.00 C ATOM 481 C CYS A 36 7.777 -4.161 2.388 1.00 0.00 C ATOM 482 O CYS A 36 6.911 -4.537 3.178 1.00 0.00 O ATOM 483 CB CYS A 36 8.742 -1.899 2.849 1.00 0.00 C ATOM 484 SG CYS A 36 9.813 -0.933 3.962 1.00 0.00 S ATOM 0 H CYS A 36 10.453 -2.989 1.415 1.00 0.00 H new ATOM 0 HA CYS A 36 9.218 -3.711 3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.874 -1.536 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.701 -1.720 3.118 1.00 0.00 H new ATOM 0 HG CYS A 36 9.517 0.329 3.862 1.00 0.00 H new ATOM 489 N VAL A 37 7.704 -4.379 1.079 1.00 0.00 N ATOM 490 CA VAL A 37 6.580 -5.091 0.483 1.00 0.00 C ATOM 491 C VAL A 37 6.910 -6.564 0.274 1.00 0.00 C ATOM 492 O VAL A 37 6.021 -7.415 0.257 1.00 0.00 O ATOM 493 CB VAL A 37 6.174 -4.470 -0.867 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.888 -2.985 -0.707 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.258 -4.705 -1.908 1.00 0.00 C ATOM 0 H VAL A 37 8.411 -4.072 0.410 1.00 0.00 H new ATOM 0 HA VAL A 37 5.746 -5.004 1.180 1.00 0.00 H new ATOM 0 HB VAL A 37 5.261 -4.955 -1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.603 -2.563 -1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.074 -2.846 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.782 -2.480 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.955 -4.260 -2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.189 -4.247 -1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.408 -5.776 -2.042 1.00 0.00 H new ATOM 505 N GLY A 38 8.197 -6.860 0.115 1.00 0.00 N ATOM 506 CA GLY A 38 8.623 -8.232 -0.091 1.00 0.00 C ATOM 507 C GLY A 38 8.725 -8.593 -1.560 1.00 0.00 C ATOM 508 O GLY A 38 7.870 -9.302 -2.093 1.00 0.00 O ATOM 0 H GLY A 38 8.952 -6.174 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.592 -8.384 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.918 -8.905 0.397 1.00 0.00 H new ATOM 512 N LEU A 39 9.771 -8.105 -2.216 1.00 0.00 N ATOM 513 CA LEU A 39 9.981 -8.380 -3.633 1.00 0.00 C ATOM 514 C LEU A 39 11.458 -8.624 -3.927 1.00 0.00 C ATOM 515 O LEU A 39 12.278 -7.709 -3.850 1.00 0.00 O ATOM 516 CB LEU A 39 9.467 -7.214 -4.480 1.00 0.00 C ATOM 517 CG LEU A 39 7.953 -7.151 -4.686 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.568 -5.876 -5.421 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.467 -8.375 -5.447 1.00 0.00 C ATOM 0 H LEU A 39 10.487 -7.517 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 39 9.424 -9.281 -3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.789 -6.283 -4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.945 -7.263 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 39 7.472 -7.142 -3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.487 -5.848 -5.559 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.882 -5.011 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.059 -5.855 -6.394 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.387 -8.313 -5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.955 -8.415 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.710 -9.275 -4.882 1.00 0.00 H new ATOM 531 N THR A 40 11.791 -9.866 -4.267 1.00 0.00 N ATOM 532 CA THR A 40 13.168 -10.231 -4.574 1.00 0.00 C ATOM 533 C THR A 40 13.618 -9.618 -5.895 1.00 0.00 C ATOM 534 O THR A 40 14.788 -9.277 -6.065 1.00 0.00 O ATOM 535 CB THR A 40 13.341 -11.760 -4.645 1.00 0.00 C ATOM 536 OG1 THR A 40 12.543 -12.295 -5.707 1.00 0.00 O ATOM 537 CG2 THR A 40 12.945 -12.411 -3.329 1.00 0.00 C ATOM 0 H THR A 40 11.125 -10.636 -4.337 1.00 0.00 H new ATOM 0 HA THR A 40 13.786 -9.840 -3.766 1.00 0.00 H new ATOM 0 HB THR A 40 14.392 -11.976 -4.837 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.125 -12.572 -6.446 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.076 -13.491 -3.403 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.574 -12.024 -2.528 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.901 -12.186 -3.111 1.00 0.00 H new ATOM 545 N GLU A 41 12.681 -9.480 -6.828 1.00 0.00 N ATOM 546 CA GLU A 41 12.983 -8.908 -8.135 1.00 0.00 C ATOM 547 C GLU A 41 11.751 -8.231 -8.730 1.00 0.00 C ATOM 548 O GLU A 41 10.622 -8.513 -8.332 1.00 0.00 O ATOM 549 CB GLU A 41 13.491 -9.993 -9.086 1.00 0.00 C ATOM 550 CG GLU A 41 12.397 -10.912 -9.602 1.00 0.00 C ATOM 551 CD GLU A 41 12.043 -12.008 -8.615 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.944 -12.788 -8.245 1.00 0.00 O ATOM 553 OE2 GLU A 41 10.863 -12.084 -8.212 1.00 0.00 O ATOM 0 H GLU A 41 11.707 -9.756 -6.703 1.00 0.00 H new ATOM 0 HA GLU A 41 13.762 -8.157 -8.003 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.985 -9.519 -9.934 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.244 -10.591 -8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.506 -10.323 -9.821 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.719 -11.363 -10.540 1.00 0.00 H new ATOM 560 N ALA A 42 11.980 -7.335 -9.684 1.00 0.00 N ATOM 561 CA ALA A 42 10.890 -6.618 -10.335 1.00 0.00 C ATOM 562 C ALA A 42 9.757 -7.566 -10.713 1.00 0.00 C ATOM 563 O ALA A 42 9.962 -8.582 -11.377 1.00 0.00 O ATOM 564 CB ALA A 42 11.402 -5.886 -11.568 1.00 0.00 C ATOM 0 H ALA A 42 12.910 -7.088 -10.023 1.00 0.00 H new ATOM 0 HA ALA A 42 10.496 -5.887 -9.629 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.578 -5.355 -12.044 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.172 -5.172 -11.274 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.823 -6.606 -12.270 1.00 0.00 H new ATOM 570 N PRO A 43 8.533 -7.229 -10.281 1.00 0.00 N ATOM 571 CA PRO A 43 7.344 -8.038 -10.563 1.00 0.00 C ATOM 572 C PRO A 43 6.945 -7.990 -12.034 1.00 0.00 C ATOM 573 O PRO A 43 6.331 -7.025 -12.490 1.00 0.00 O ATOM 574 CB PRO A 43 6.262 -7.392 -9.694 1.00 0.00 C ATOM 575 CG PRO A 43 6.713 -5.984 -9.511 1.00 0.00 C ATOM 576 CD PRO A 43 8.216 -6.031 -9.485 1.00 0.00 C ATOM 0 HA PRO A 43 7.509 -9.094 -10.348 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.287 -7.435 -10.179 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.165 -7.904 -8.737 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.356 -5.351 -10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.319 -5.565 -8.585 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.654 -5.132 -9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.598 -6.112 -8.467 1.00 0.00 H new ATOM 584 N LYS A 44 7.296 -9.037 -12.772 1.00 0.00 N ATOM 585 CA LYS A 44 6.974 -9.117 -14.191 1.00 0.00 C ATOM 586 C LYS A 44 5.545 -8.650 -14.451 1.00 0.00 C ATOM 587 O LYS A 44 5.315 -7.727 -15.231 1.00 0.00 O ATOM 588 CB LYS A 44 7.154 -10.550 -14.697 1.00 0.00 C ATOM 589 CG LYS A 44 8.590 -11.040 -14.637 1.00 0.00 C ATOM 590 CD LYS A 44 8.817 -12.216 -15.572 1.00 0.00 C ATOM 591 CE LYS A 44 10.299 -12.517 -15.739 1.00 0.00 C ATOM 592 NZ LYS A 44 10.933 -12.915 -14.452 1.00 0.00 N ATOM 0 H LYS A 44 7.805 -9.844 -12.410 1.00 0.00 H new ATOM 0 HA LYS A 44 7.657 -8.460 -14.730 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.526 -11.217 -14.106 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.801 -10.610 -15.727 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.265 -10.226 -14.904 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.833 -11.334 -13.616 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.308 -13.097 -15.181 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.377 -11.999 -16.545 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.427 -13.316 -16.469 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.806 -11.638 -16.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.920 -13.193 -14.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.909 -12.113 -13.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.413 -13.717 -14.043 1.00 0.00 H new ATOM 606 N GLY A 45 4.587 -9.295 -13.791 1.00 0.00 N ATOM 607 CA GLY A 45 3.193 -8.931 -13.964 1.00 0.00 C ATOM 608 C GLY A 45 2.849 -7.617 -13.289 1.00 0.00 C ATOM 609 O GLY A 45 3.723 -6.783 -13.055 1.00 0.00 O ATOM 0 H GLY A 45 4.752 -10.063 -13.140 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.969 -8.859 -15.028 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.561 -9.721 -13.558 1.00 0.00 H new ATOM 613 N LYS A 46 1.571 -7.432 -12.977 1.00 0.00 N ATOM 614 CA LYS A 46 1.111 -6.211 -12.325 1.00 0.00 C ATOM 615 C LYS A 46 1.262 -6.313 -10.811 1.00 0.00 C ATOM 616 O LYS A 46 0.961 -7.348 -10.216 1.00 0.00 O ATOM 617 CB LYS A 46 -0.350 -5.935 -12.686 1.00 0.00 C ATOM 618 CG LYS A 46 -0.544 -5.457 -14.114 1.00 0.00 C ATOM 619 CD LYS A 46 -0.329 -3.957 -14.234 1.00 0.00 C ATOM 620 CE LYS A 46 1.080 -3.632 -14.706 1.00 0.00 C ATOM 621 NZ LYS A 46 1.151 -3.495 -16.187 1.00 0.00 N ATOM 0 H LYS A 46 0.835 -8.112 -13.165 1.00 0.00 H new ATOM 0 HA LYS A 46 1.728 -5.385 -12.679 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.931 -6.845 -12.534 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.749 -5.185 -12.003 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.152 -5.979 -14.771 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.550 -5.709 -14.450 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.053 -3.539 -14.933 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.509 -3.484 -13.268 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.415 -2.706 -14.239 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.762 -4.417 -14.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.127 -3.274 -16.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.856 -4.387 -16.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.519 -2.728 -16.495 1.00 0.00 H new ATOM 635 N TRP A 47 1.727 -5.233 -10.193 1.00 0.00 N ATOM 636 CA TRP A 47 1.915 -5.202 -8.747 1.00 0.00 C ATOM 637 C TRP A 47 1.107 -4.073 -8.117 1.00 0.00 C ATOM 638 O TRP A 47 1.044 -2.967 -8.655 1.00 0.00 O ATOM 639 CB TRP A 47 3.398 -5.034 -8.409 1.00 0.00 C ATOM 640 CG TRP A 47 3.669 -4.986 -6.936 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.918 -6.047 -6.113 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.716 -3.817 -6.111 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.118 -5.608 -4.826 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.000 -4.243 -4.799 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.549 -2.451 -6.353 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.117 -3.352 -3.736 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.665 -1.567 -5.297 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.948 -2.021 -4.001 1.00 0.00 C ATOM 0 H TRP A 47 1.981 -4.368 -10.670 1.00 0.00 H new ATOM 0 HA TRP A 47 1.561 -6.149 -8.339 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.959 -5.859 -8.848 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.767 -4.117 -8.869 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.953 -7.080 -6.427 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.321 -6.202 -4.022 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.333 -2.092 -7.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.334 -3.700 -2.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.536 -0.509 -5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.034 -1.306 -3.196 1.00 0.00 H new ATOM 659 N TYR A 48 0.490 -4.358 -6.976 1.00 0.00 N ATOM 660 CA TYR A 48 -0.317 -3.366 -6.275 1.00 0.00 C ATOM 661 C TYR A 48 0.054 -3.310 -4.796 1.00 0.00 C ATOM 662 O TYR A 48 -0.056 -4.305 -4.078 1.00 0.00 O ATOM 663 CB TYR A 48 -1.805 -3.688 -6.428 1.00 0.00 C ATOM 664 CG TYR A 48 -2.318 -3.521 -7.840 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.627 -2.263 -8.343 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.496 -4.620 -8.670 1.00 0.00 C ATOM 667 CE1 TYR A 48 -3.097 -2.105 -9.633 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.964 -4.472 -9.961 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.264 -3.213 -10.438 1.00 0.00 C ATOM 670 OH TYR A 48 -3.732 -3.061 -11.723 1.00 0.00 O ATOM 0 H TYR A 48 0.533 -5.268 -6.517 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.116 -2.391 -6.719 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.981 -4.714 -6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.378 -3.042 -5.763 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.498 -1.394 -7.715 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.264 -5.608 -8.300 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.332 -1.120 -10.009 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.094 -5.338 -10.594 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.228 -2.351 -12.173 1.00 0.00 H new ATOM 680 N CYS A 49 0.492 -2.139 -4.347 1.00 0.00 N ATOM 681 CA CYS A 49 0.879 -1.950 -2.954 1.00 0.00 C ATOM 682 C CYS A 49 -0.125 -2.612 -2.016 1.00 0.00 C ATOM 683 O CYS A 49 -1.291 -2.816 -2.357 1.00 0.00 O ATOM 684 CB CYS A 49 0.989 -0.458 -2.631 1.00 0.00 C ATOM 685 SG CYS A 49 -0.612 0.356 -2.326 1.00 0.00 S ATOM 0 H CYS A 49 0.588 -1.306 -4.928 1.00 0.00 H new ATOM 0 HA CYS A 49 1.852 -2.419 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.621 -0.333 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.489 0.046 -3.458 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.571 1.576 -2.773 1.00 0.00 H new ATOM 690 N PRO A 50 0.335 -2.957 -0.804 1.00 0.00 N ATOM 691 CA PRO A 50 -0.506 -3.600 0.209 1.00 0.00 C ATOM 692 C PRO A 50 -1.562 -2.654 0.772 1.00 0.00 C ATOM 693 O PRO A 50 -2.473 -3.079 1.481 1.00 0.00 O ATOM 694 CB PRO A 50 0.492 -3.997 1.300 1.00 0.00 C ATOM 695 CG PRO A 50 1.625 -3.042 1.142 1.00 0.00 C ATOM 696 CD PRO A 50 1.713 -2.745 -0.330 1.00 0.00 C ATOM 0 HA PRO A 50 -1.067 -4.440 -0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.046 -3.921 2.292 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.823 -5.028 1.177 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.450 -2.131 1.714 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.555 -3.476 1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.049 -1.725 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.417 -3.408 -0.832 1.00 0.00 H new ATOM 704 N GLN A 51 -1.432 -1.372 0.450 1.00 0.00 N ATOM 705 CA GLN A 51 -2.376 -0.366 0.924 1.00 0.00 C ATOM 706 C GLN A 51 -3.625 -0.337 0.049 1.00 0.00 C ATOM 707 O GLN A 51 -4.713 0.004 0.514 1.00 0.00 O ATOM 708 CB GLN A 51 -1.718 1.015 0.939 1.00 0.00 C ATOM 709 CG GLN A 51 -1.013 1.338 2.247 1.00 0.00 C ATOM 710 CD GLN A 51 -0.989 2.824 2.545 1.00 0.00 C ATOM 711 OE1 GLN A 51 -0.508 3.612 1.590 1.00 0.00 O flip ATOM 712 NE2 GLN A 51 -1.398 3.260 3.621 1.00 0.00 N flip ATOM 0 H GLN A 51 -0.683 -1.005 -0.137 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.671 -0.631 1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.998 1.074 0.123 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.478 1.773 0.749 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.512 0.816 3.063 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.010 0.963 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.759 2.619 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.375 4.263 3.807 1.00 0.00 H new ATOM 721 N CYS A 52 -3.462 -0.697 -1.219 1.00 0.00 N ATOM 722 CA CYS A 52 -4.576 -0.712 -2.160 1.00 0.00 C ATOM 723 C CYS A 52 -5.272 -2.070 -2.157 1.00 0.00 C ATOM 724 O CYS A 52 -6.482 -2.160 -1.943 1.00 0.00 O ATOM 725 CB CYS A 52 -4.084 -0.382 -3.571 1.00 0.00 C ATOM 726 SG CYS A 52 -3.755 1.388 -3.848 1.00 0.00 S ATOM 0 H CYS A 52 -2.568 -0.983 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.294 0.046 -1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.172 -0.945 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.828 -0.720 -4.292 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.684 1.522 -4.572 1.00 0.00 H new ATOM 731 N THR A 53 -4.500 -3.125 -2.395 1.00 0.00 N ATOM 732 CA THR A 53 -5.042 -4.478 -2.422 1.00 0.00 C ATOM 733 C THR A 53 -5.953 -4.729 -1.225 1.00 0.00 C ATOM 734 O THR A 53 -6.903 -5.506 -1.309 1.00 0.00 O ATOM 735 CB THR A 53 -3.919 -5.533 -2.427 1.00 0.00 C ATOM 736 OG1 THR A 53 -2.986 -5.249 -3.476 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.490 -6.930 -2.614 1.00 0.00 C ATOM 0 H THR A 53 -3.497 -3.069 -2.572 1.00 0.00 H new ATOM 0 HA THR A 53 -5.620 -4.569 -3.341 1.00 0.00 H new ATOM 0 HB THR A 53 -3.408 -5.493 -1.465 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.344 -4.575 -3.169 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.679 -7.658 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.178 -7.154 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.023 -6.981 -3.563 1.00 0.00 H new ATOM 745 N ALA A 54 -5.657 -4.065 -0.113 1.00 0.00 N ATOM 746 CA ALA A 54 -6.451 -4.214 1.100 1.00 0.00 C ATOM 747 C ALA A 54 -7.797 -3.510 0.965 1.00 0.00 C ATOM 748 O ALA A 54 -8.825 -4.026 1.402 1.00 0.00 O ATOM 749 CB ALA A 54 -5.689 -3.673 2.300 1.00 0.00 C ATOM 0 H ALA A 54 -4.873 -3.418 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.640 -5.277 1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.294 -3.791 3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.755 -4.223 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.470 -2.616 2.146 1.00 0.00 H new ATOM 755 N ALA A 55 -7.783 -2.328 0.357 1.00 0.00 N ATOM 756 CA ALA A 55 -9.003 -1.554 0.163 1.00 0.00 C ATOM 757 C ALA A 55 -9.860 -2.149 -0.948 1.00 0.00 C ATOM 758 O ALA A 55 -11.079 -2.254 -0.816 1.00 0.00 O ATOM 759 CB ALA A 55 -8.664 -0.104 -0.148 1.00 0.00 C ATOM 0 H ALA A 55 -6.940 -1.886 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.578 -1.591 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.584 0.462 -0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.100 0.323 0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.065 -0.057 -1.057 1.00 0.00 H new ATOM 765 N MET A 56 -9.215 -2.537 -2.044 1.00 0.00 N ATOM 766 CA MET A 56 -9.920 -3.123 -3.178 1.00 0.00 C ATOM 767 C MET A 56 -10.589 -4.436 -2.784 1.00 0.00 C ATOM 768 O MET A 56 -11.711 -4.723 -3.201 1.00 0.00 O ATOM 769 CB MET A 56 -8.953 -3.358 -4.340 1.00 0.00 C ATOM 770 CG MET A 56 -8.322 -2.082 -4.874 1.00 0.00 C ATOM 771 SD MET A 56 -7.303 -2.370 -6.333 1.00 0.00 S ATOM 772 CE MET A 56 -6.034 -3.437 -5.655 1.00 0.00 C ATOM 0 H MET A 56 -8.206 -2.456 -2.170 1.00 0.00 H new ATOM 0 HA MET A 56 -10.694 -2.423 -3.494 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.163 -4.035 -4.014 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.486 -3.857 -5.150 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.108 -1.368 -5.120 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.712 -1.628 -4.093 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.268 -3.616 -6.410 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.582 -2.958 -4.786 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.478 -4.386 -5.356 1.00 0.00 H new ATOM 782 N LYS A 57 -9.893 -5.230 -1.977 1.00 0.00 N ATOM 783 CA LYS A 57 -10.419 -6.513 -1.525 1.00 0.00 C ATOM 784 C LYS A 57 -11.752 -6.331 -0.807 1.00 0.00 C ATOM 785 O LYS A 57 -12.735 -7.001 -1.124 1.00 0.00 O ATOM 786 CB LYS A 57 -9.416 -7.200 -0.596 1.00 0.00 C ATOM 787 CG LYS A 57 -8.444 -8.115 -1.320 1.00 0.00 C ATOM 788 CD LYS A 57 -7.811 -9.119 -0.371 1.00 0.00 C ATOM 789 CE LYS A 57 -6.620 -8.520 0.361 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.288 -9.283 1.596 1.00 0.00 N ATOM 0 H LYS A 57 -8.963 -5.007 -1.622 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.581 -7.141 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.852 -6.439 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.961 -7.780 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -8.966 -8.645 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.664 -7.518 -1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.553 -9.455 0.353 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.491 -9.998 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.755 -8.508 -0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.837 -7.484 0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.471 -8.844 2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.105 -9.274 2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.056 -10.265 1.345 1.00 0.00 H new