USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 254 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 Single : A 4 THR OG1 : rot 45:sc= 0.103 USER MOD Single : A 6 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.0095) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.302 X(o=-0.3,f=-0.059) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0662 F(o=-0.98,f=-0.066) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.696 K(o=-0.7,f=-1.8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -5.73! C(o=-5.7!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 46.601 10.722 -2.822 1.00 0.00 N ATOM 19 CA CYS A 2 46.816 9.465 -2.112 1.00 0.00 C ATOM 20 C CYS A 2 45.654 8.506 -2.369 1.00 0.00 C ATOM 21 O CYS A 2 44.499 8.818 -2.081 1.00 0.00 O ATOM 22 CB CYS A 2 46.989 9.718 -0.607 1.00 0.00 C ATOM 23 SG CYS A 2 47.652 11.368 -0.194 1.00 0.00 S ATOM 0 HA CYS A 2 47.731 9.006 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 2 46.024 9.594 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 2 47.655 8.959 -0.197 1.00 0.00 H new ATOM 28 N ASP A 3 45.969 7.349 -2.943 1.00 0.00 N ATOM 29 CA ASP A 3 44.955 6.352 -3.275 1.00 0.00 C ATOM 30 C ASP A 3 45.516 4.929 -3.166 1.00 0.00 C ATOM 31 O ASP A 3 46.215 4.602 -2.207 1.00 0.00 O ATOM 32 CB ASP A 3 44.437 6.630 -4.689 1.00 0.00 C ATOM 33 CG ASP A 3 43.003 6.174 -4.886 1.00 0.00 C ATOM 34 OD1 ASP A 3 42.743 4.960 -4.751 1.00 0.00 O ATOM 35 OD2 ASP A 3 42.142 7.031 -5.174 1.00 0.00 O ATOM 0 H ASP A 3 46.921 7.078 -3.189 1.00 0.00 H new ATOM 0 HA ASP A 3 44.133 6.425 -2.563 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.506 7.698 -4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 3 45.077 6.125 -5.412 1.00 0.00 H new ATOM 40 N THR A 4 45.216 4.092 -4.158 1.00 0.00 N ATOM 41 CA THR A 4 45.695 2.723 -4.186 1.00 0.00 C ATOM 42 C THR A 4 47.092 2.700 -4.776 1.00 0.00 C ATOM 43 O THR A 4 47.286 2.894 -5.976 1.00 0.00 O ATOM 44 CB THR A 4 44.759 1.841 -5.012 1.00 0.00 C ATOM 45 OG1 THR A 4 44.322 2.524 -6.174 1.00 0.00 O ATOM 46 CG2 THR A 4 43.528 1.396 -4.251 1.00 0.00 C ATOM 0 H THR A 4 44.637 4.348 -4.958 1.00 0.00 H new ATOM 0 HA THR A 4 45.719 2.330 -3.169 1.00 0.00 H new ATOM 0 HB THR A 4 45.346 0.959 -5.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 45.085 2.969 -6.598 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.907 0.774 -4.895 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.830 0.823 -3.374 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.960 2.271 -3.935 1.00 0.00 H new ATOM 54 N ILE A 5 48.059 2.477 -3.910 1.00 0.00 N ATOM 55 CA ILE A 5 49.454 2.438 -4.297 1.00 0.00 C ATOM 56 C ILE A 5 50.221 1.609 -3.298 1.00 0.00 C ATOM 57 O ILE A 5 51.046 2.111 -2.534 1.00 0.00 O ATOM 58 CB ILE A 5 50.061 3.837 -4.354 1.00 0.00 C ATOM 59 CG1 ILE A 5 49.860 4.552 -3.011 1.00 0.00 C ATOM 60 CG2 ILE A 5 49.458 4.627 -5.508 1.00 0.00 C ATOM 61 CD1 ILE A 5 48.663 5.478 -2.968 1.00 0.00 C ATOM 0 H ILE A 5 47.899 2.317 -2.915 1.00 0.00 H new ATOM 0 HA ILE A 5 49.517 1.999 -5.293 1.00 0.00 H new ATOM 0 HB ILE A 5 51.133 3.758 -4.533 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.752 3.803 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.757 5.127 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 5 49.900 5.623 -5.537 1.00 0.00 H new ATOM 0 HG22 ILE A 5 49.661 4.112 -6.447 1.00 0.00 H new ATOM 0 HG23 ILE A 5 48.381 4.712 -5.367 1.00 0.00 H new ATOM 0 HD11 ILE A 5 48.596 5.941 -1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 5 48.775 6.253 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 5 47.755 4.908 -3.163 1.00 0.00 H new ATOM 73 N ASN A 6 49.907 0.342 -3.297 1.00 0.00 N ATOM 74 CA ASN A 6 50.511 -0.594 -2.383 1.00 0.00 C ATOM 75 C ASN A 6 51.843 -1.098 -2.925 1.00 0.00 C ATOM 76 O ASN A 6 51.923 -2.132 -3.587 1.00 0.00 O ATOM 77 CB ASN A 6 49.527 -1.725 -2.138 1.00 0.00 C ATOM 78 CG ASN A 6 48.722 -1.508 -0.874 1.00 0.00 C ATOM 79 OD1 ASN A 6 48.568 -2.414 -0.055 1.00 0.00 O ATOM 80 ND2 ASN A 6 48.202 -0.295 -0.713 1.00 0.00 N ATOM 0 H ASN A 6 49.224 -0.073 -3.931 1.00 0.00 H new ATOM 0 HA ASN A 6 50.732 -0.106 -1.434 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.851 -1.809 -2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 6 50.068 -2.668 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 6 47.648 -0.084 0.117 1.00 0.00 H new ATOM 0 HD22 ASN A 6 48.357 0.424 -1.420 1.00 0.00 H new ATOM 87 N CYS A 7 52.880 -0.318 -2.638 1.00 0.00 N ATOM 88 CA CYS A 7 54.243 -0.601 -3.074 1.00 0.00 C ATOM 89 C CYS A 7 54.634 -2.065 -2.877 1.00 0.00 C ATOM 90 O CYS A 7 53.898 -2.846 -2.275 1.00 0.00 O ATOM 91 CB CYS A 7 55.214 0.297 -2.304 1.00 0.00 C ATOM 92 SG CYS A 7 55.028 2.077 -2.655 1.00 0.00 S ATOM 0 H CYS A 7 52.797 0.538 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 7 54.294 -0.397 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 7 55.073 0.133 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 7 56.235 -0.004 -2.541 1.00 0.00 H new ATOM 97 N GLU A 8 55.813 -2.417 -3.388 1.00 0.00 N ATOM 98 CA GLU A 8 56.336 -3.775 -3.276 1.00 0.00 C ATOM 99 C GLU A 8 56.723 -4.079 -1.840 1.00 0.00 C ATOM 100 O GLU A 8 57.406 -3.287 -1.197 1.00 0.00 O ATOM 101 CB GLU A 8 57.561 -3.950 -4.175 1.00 0.00 C ATOM 102 CG GLU A 8 57.341 -3.483 -5.605 1.00 0.00 C ATOM 103 CD GLU A 8 57.909 -4.447 -6.629 1.00 0.00 C ATOM 104 OE1 GLU A 8 58.780 -5.262 -6.259 1.00 0.00 O ATOM 105 OE2 GLU A 8 57.483 -4.385 -7.802 1.00 0.00 O ATOM 0 H GLU A 8 56.427 -1.774 -3.887 1.00 0.00 H new ATOM 0 HA GLU A 8 55.554 -4.465 -3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 8 58.397 -3.398 -3.746 1.00 0.00 H new ATOM 0 HB3 GLU A 8 57.846 -5.002 -4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 8 56.273 -3.359 -5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 8 57.802 -2.504 -5.738 1.00 0.00 H new ATOM 112 N ARG A 9 56.294 -5.227 -1.338 1.00 0.00 N ATOM 113 CA ARG A 9 56.611 -5.609 0.029 1.00 0.00 C ATOM 114 C ARG A 9 57.750 -6.597 0.089 1.00 0.00 C ATOM 115 O ARG A 9 57.775 -7.596 -0.629 1.00 0.00 O ATOM 116 CB ARG A 9 55.399 -6.212 0.728 1.00 0.00 C ATOM 117 CG ARG A 9 54.152 -5.354 0.644 1.00 0.00 C ATOM 118 CD ARG A 9 52.930 -6.173 0.253 1.00 0.00 C ATOM 119 NE ARG A 9 52.094 -6.493 1.410 1.00 0.00 N ATOM 120 CZ ARG A 9 51.016 -5.795 1.769 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.630 -4.736 1.067 1.00 0.00 N ATOM 122 NH2 ARG A 9 50.321 -6.159 2.838 1.00 0.00 N ATOM 0 H ARG A 9 55.730 -5.905 -1.851 1.00 0.00 H new ATOM 0 HA ARG A 9 56.911 -4.695 0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 9 55.187 -7.187 0.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.643 -6.380 1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.975 -4.874 1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 9 54.306 -4.559 -0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.341 -5.620 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 9 53.251 -7.096 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 9 52.352 -7.300 1.978 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.160 -4.449 0.244 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.804 -4.210 1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.611 -6.971 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.496 -5.627 3.115 1.00 0.00 H new ATOM 136 N TYR A 10 58.690 -6.305 0.967 1.00 0.00 N ATOM 137 CA TYR A 10 59.851 -7.170 1.149 1.00 0.00 C ATOM 138 C TYR A 10 59.552 -8.320 2.100 1.00 0.00 C ATOM 139 O TYR A 10 60.097 -9.417 1.969 1.00 0.00 O ATOM 140 CB TYR A 10 61.036 -6.359 1.659 1.00 0.00 C ATOM 141 CG TYR A 10 60.979 -6.022 3.127 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.837 -5.479 3.694 1.00 0.00 C ATOM 143 CD2 TYR A 10 62.093 -6.201 3.931 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.801 -5.133 5.025 1.00 0.00 C ATOM 145 CE2 TYR A 10 62.069 -5.850 5.263 1.00 0.00 C ATOM 146 CZ TYR A 10 60.920 -5.317 5.808 1.00 0.00 C ATOM 147 OH TYR A 10 60.893 -4.966 7.138 1.00 0.00 O ATOM 0 H TYR A 10 58.678 -5.480 1.566 1.00 0.00 H new ATOM 0 HA TYR A 10 60.100 -7.599 0.179 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.952 -6.916 1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 10 61.098 -5.432 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.961 -5.325 3.081 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.993 -6.622 3.508 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.900 -4.719 5.454 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.946 -5.992 5.877 1.00 0.00 H new ATOM 0 HH TYR A 10 61.762 -5.162 7.546 1.00 0.00 H new ATOM 157 N ASN A 11 58.680 -8.052 3.040 1.00 0.00 N ATOM 158 CA ASN A 11 58.270 -9.044 4.030 1.00 0.00 C ATOM 159 C ASN A 11 56.893 -8.693 4.591 1.00 0.00 C ATOM 160 O ASN A 11 55.870 -9.168 4.097 1.00 0.00 O ATOM 161 CB ASN A 11 59.302 -9.132 5.159 1.00 0.00 C ATOM 162 CG ASN A 11 60.452 -10.061 4.820 1.00 0.00 C ATOM 163 OD1 ASN A 11 61.548 -9.614 4.481 1.00 0.00 O ATOM 164 ND2 ASN A 11 60.208 -11.363 4.911 1.00 0.00 N ATOM 0 H ASN A 11 58.229 -7.144 3.149 1.00 0.00 H new ATOM 0 HA ASN A 11 58.209 -10.017 3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 11 59.693 -8.136 5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 11 58.813 -9.481 6.068 1.00 0.00 H new ATOM 0 HD21 ASN A 11 60.944 -12.036 4.696 1.00 0.00 H new ATOM 0 HD22 ASN A 11 59.285 -11.690 5.196 1.00 0.00 H new ATOM 171 N GLY A 12 56.880 -7.841 5.613 1.00 0.00 N ATOM 172 CA GLY A 12 55.634 -7.412 6.218 1.00 0.00 C ATOM 173 C GLY A 12 55.298 -5.981 5.846 1.00 0.00 C ATOM 174 O GLY A 12 54.150 -5.549 5.962 1.00 0.00 O ATOM 0 H GLY A 12 57.717 -7.439 6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.827 -8.071 5.898 1.00 0.00 H new ATOM 0 HA3 GLY A 12 55.706 -7.500 7.302 1.00 0.00 H new ATOM 178 N GLN A 13 56.310 -5.251 5.382 1.00 0.00 N ATOM 179 CA GLN A 13 56.143 -3.868 4.967 1.00 0.00 C ATOM 180 C GLN A 13 56.209 -3.792 3.448 1.00 0.00 C ATOM 181 O GLN A 13 56.756 -4.688 2.805 1.00 0.00 O ATOM 182 CB GLN A 13 57.226 -3.000 5.612 1.00 0.00 C ATOM 183 CG GLN A 13 57.256 -3.133 7.127 1.00 0.00 C ATOM 184 CD GLN A 13 55.996 -2.603 7.786 1.00 0.00 C ATOM 185 OE1 GLN A 13 55.570 -1.413 7.381 1.00 0.00 O flip ATOM 186 NE2 GLN A 13 55.413 -3.256 8.652 1.00 0.00 N flip ATOM 0 H GLN A 13 57.262 -5.603 5.285 1.00 0.00 H new ATOM 0 HA GLN A 13 55.173 -3.493 5.293 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.199 -3.279 5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.057 -1.957 5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 13 57.387 -4.182 7.393 1.00 0.00 H new ATOM 0 HG3 GLN A 13 58.120 -2.595 7.518 1.00 0.00 H new ATOM 0 HE21 GLN A 13 55.775 -4.167 8.934 1.00 0.00 H new ATOM 0 HE22 GLN A 13 54.568 -2.886 9.087 1.00 0.00 H new ATOM 195 N VAL A 14 55.627 -2.753 2.868 1.00 0.00 N ATOM 196 CA VAL A 14 55.614 -2.628 1.417 1.00 0.00 C ATOM 197 C VAL A 14 56.783 -1.829 0.889 1.00 0.00 C ATOM 198 O VAL A 14 56.680 -1.201 -0.165 1.00 0.00 O ATOM 199 CB VAL A 14 54.298 -2.006 0.906 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.102 -2.636 1.597 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.287 -0.498 1.103 1.00 0.00 C ATOM 0 H VAL A 14 55.164 -1.995 3.369 1.00 0.00 H new ATOM 0 HA VAL A 14 55.699 -3.646 1.037 1.00 0.00 H new ATOM 0 HB VAL A 14 54.230 -2.208 -0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.185 -2.183 1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.087 -3.707 1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.175 -2.471 2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.347 -0.090 0.733 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.390 -0.269 2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.117 -0.053 0.554 1.00 0.00 H new ATOM 211 N CYS A 15 57.897 -1.870 1.593 1.00 0.00 N ATOM 212 CA CYS A 15 59.075 -1.148 1.153 1.00 0.00 C ATOM 213 C CYS A 15 60.315 -1.593 1.898 1.00 0.00 C ATOM 214 O CYS A 15 61.059 -0.755 2.415 1.00 0.00 O ATOM 215 CB CYS A 15 58.937 0.355 1.405 1.00 0.00 C ATOM 216 SG CYS A 15 57.519 1.213 0.642 1.00 0.00 S ATOM 0 H CYS A 15 58.012 -2.390 2.463 1.00 0.00 H new ATOM 0 HA CYS A 15 59.167 -1.359 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 15 58.884 0.511 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 15 59.849 0.839 1.057 1.00 0.00 H new ATOM 221 N GLY A 16 60.550 -2.882 1.984 1.00 0.00 N ATOM 222 CA GLY A 16 61.723 -3.316 2.712 1.00 0.00 C ATOM 223 C GLY A 16 61.696 -2.824 4.155 1.00 0.00 C ATOM 224 O GLY A 16 62.722 -2.809 4.833 1.00 0.00 O ATOM 0 H GLY A 16 59.975 -3.621 1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.780 -4.404 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.619 -2.944 2.216 1.00 0.00 H new ATOM 228 N GLY A 17 60.508 -2.411 4.613 1.00 0.00 N ATOM 229 CA GLY A 17 60.351 -1.908 5.968 1.00 0.00 C ATOM 230 C GLY A 17 60.565 -0.407 6.058 1.00 0.00 C ATOM 231 O GLY A 17 61.393 0.142 5.332 1.00 0.00 O ATOM 0 H GLY A 17 59.650 -2.418 4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 17 59.352 -2.152 6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 17 61.060 -2.413 6.624 1.00 0.00 H new ATOM 235 N PRO A 18 59.827 0.291 6.945 1.00 0.00 N ATOM 236 CA PRO A 18 59.942 1.745 7.109 1.00 0.00 C ATOM 237 C PRO A 18 61.357 2.185 7.457 1.00 0.00 C ATOM 238 O PRO A 18 61.850 3.180 6.924 1.00 0.00 O ATOM 239 CB PRO A 18 58.976 2.073 8.254 1.00 0.00 C ATOM 240 CG PRO A 18 58.697 0.769 8.922 1.00 0.00 C ATOM 241 CD PRO A 18 58.822 -0.280 7.855 1.00 0.00 C ATOM 0 HA PRO A 18 59.705 2.268 6.183 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.419 2.784 8.951 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.059 2.526 7.877 1.00 0.00 H new ATOM 0 HG2 PRO A 18 59.403 0.587 9.732 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.699 0.762 9.361 1.00 0.00 H new ATOM 0 HD2 PRO A 18 59.146 -1.236 8.265 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.873 -0.456 7.349 1.00 0.00 H new ATOM 249 N GLY A 19 62.015 1.439 8.343 1.00 0.00 N ATOM 250 CA GLY A 19 63.376 1.776 8.727 1.00 0.00 C ATOM 251 C GLY A 19 64.230 2.111 7.523 1.00 0.00 C ATOM 252 O GLY A 19 65.080 3.001 7.577 1.00 0.00 O ATOM 0 H GLY A 19 61.632 0.611 8.800 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.362 2.625 9.411 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.820 0.939 9.267 1.00 0.00 H new ATOM 256 N ARG A 20 63.993 1.394 6.431 1.00 0.00 N ATOM 257 CA ARG A 20 64.725 1.602 5.197 1.00 0.00 C ATOM 258 C ARG A 20 63.852 2.292 4.149 1.00 0.00 C ATOM 259 O ARG A 20 64.366 2.922 3.224 1.00 0.00 O ATOM 260 CB ARG A 20 65.221 0.261 4.672 1.00 0.00 C ATOM 261 CG ARG A 20 66.135 -0.455 5.639 1.00 0.00 C ATOM 262 CD ARG A 20 65.356 -1.323 6.604 1.00 0.00 C ATOM 263 NE ARG A 20 65.012 -2.617 6.023 1.00 0.00 N ATOM 264 CZ ARG A 20 65.842 -3.656 5.980 1.00 0.00 C ATOM 265 NH1 ARG A 20 67.075 -3.551 6.460 1.00 0.00 N ATOM 266 NH2 ARG A 20 65.439 -4.804 5.451 1.00 0.00 N ATOM 0 H ARG A 20 63.290 0.656 6.380 1.00 0.00 H new ATOM 0 HA ARG A 20 65.576 2.252 5.400 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.364 -0.376 4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.749 0.419 3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.842 -1.071 5.084 1.00 0.00 H new ATOM 0 HG3 ARG A 20 66.720 0.276 6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 20 65.944 -1.477 7.509 1.00 0.00 H new ATOM 0 HD3 ARG A 20 64.444 -0.806 6.901 1.00 0.00 H new ATOM 0 HE ARG A 20 64.079 -2.732 5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.391 -2.670 6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 20 67.706 -4.351 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 20 64.494 -4.889 5.078 1.00 0.00 H new ATOM 0 HH22 ARG A 20 66.075 -5.601 5.418 1.00 0.00 H new ATOM 280 N GLY A 21 62.531 2.172 4.297 1.00 0.00 N ATOM 281 CA GLY A 21 61.615 2.795 3.353 1.00 0.00 C ATOM 282 C GLY A 21 60.154 2.499 3.658 1.00 0.00 C ATOM 283 O GLY A 21 59.827 1.434 4.175 1.00 0.00 O ATOM 0 H GLY A 21 62.081 1.655 5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.771 3.874 3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.848 2.448 2.346 1.00 0.00 H new ATOM 287 N LEU A 22 59.269 3.447 3.345 1.00 0.00 N ATOM 288 CA LEU A 22 57.839 3.265 3.605 1.00 0.00 C ATOM 289 C LEU A 22 56.970 3.810 2.472 1.00 0.00 C ATOM 290 O LEU A 22 57.273 4.838 1.878 1.00 0.00 O ATOM 291 CB LEU A 22 57.459 3.923 4.922 1.00 0.00 C ATOM 292 CG LEU A 22 57.483 5.423 4.869 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.340 6.009 5.677 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.825 5.949 5.346 1.00 0.00 C ATOM 0 H LEU A 22 59.513 4.340 2.916 1.00 0.00 H new ATOM 0 HA LEU A 22 57.654 2.193 3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.461 3.593 5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 22 58.143 3.584 5.700 1.00 0.00 H new ATOM 0 HG LEU A 22 57.348 5.736 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 22 56.377 7.097 5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 22 55.391 5.658 5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.430 5.693 6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 22 58.826 7.038 5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.997 5.628 6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.617 5.559 4.706 1.00 0.00 H new ATOM 306 N CYS A 23 55.872 3.116 2.198 1.00 0.00 N ATOM 307 CA CYS A 23 54.939 3.524 1.145 1.00 0.00 C ATOM 308 C CYS A 23 53.734 4.208 1.747 1.00 0.00 C ATOM 309 O CYS A 23 53.264 3.809 2.812 1.00 0.00 O ATOM 310 CB CYS A 23 54.467 2.317 0.330 1.00 0.00 C ATOM 311 SG CYS A 23 53.692 2.731 -1.267 1.00 0.00 S ATOM 0 H CYS A 23 55.602 2.264 2.690 1.00 0.00 H new ATOM 0 HA CYS A 23 55.466 4.215 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 55.320 1.664 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 23 53.754 1.749 0.928 1.00 0.00 H new ATOM 316 N PHE A 24 53.213 5.231 1.075 1.00 0.00 N ATOM 317 CA PHE A 24 52.041 5.906 1.622 1.00 0.00 C ATOM 318 C PHE A 24 51.207 6.621 0.561 1.00 0.00 C ATOM 319 O PHE A 24 50.513 5.981 -0.228 1.00 0.00 O ATOM 320 CB PHE A 24 52.435 6.855 2.766 1.00 0.00 C ATOM 321 CG PHE A 24 53.810 7.456 2.649 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.393 7.702 1.412 1.00 0.00 C ATOM 323 CD2 PHE A 24 54.522 7.778 3.794 1.00 0.00 C ATOM 324 CE1 PHE A 24 55.654 8.252 1.327 1.00 0.00 C ATOM 325 CE2 PHE A 24 55.779 8.326 3.711 1.00 0.00 C ATOM 326 CZ PHE A 24 56.345 8.563 2.479 1.00 0.00 C ATOM 0 H PHE A 24 53.564 5.598 0.190 1.00 0.00 H new ATOM 0 HA PHE A 24 51.398 5.126 2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 24 51.705 7.663 2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.372 6.310 3.708 1.00 0.00 H new ATOM 0 HD1 PHE A 24 53.853 7.460 0.509 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.083 7.596 4.764 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.099 8.439 0.361 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.323 8.571 4.612 1.00 0.00 H new ATOM 0 HZ PHE A 24 57.333 8.994 2.414 1.00 0.00 H new ATOM 336 N CYS A 25 51.243 7.948 0.572 1.00 0.00 N ATOM 337 CA CYS A 25 50.461 8.740 -0.354 1.00 0.00 C ATOM 338 C CYS A 25 51.010 8.675 -1.774 1.00 0.00 C ATOM 339 O CYS A 25 51.492 9.672 -2.311 1.00 0.00 O ATOM 340 CB CYS A 25 50.403 10.183 0.144 1.00 0.00 C ATOM 341 SG CYS A 25 49.529 11.334 -0.962 1.00 0.00 S ATOM 0 H CYS A 25 51.811 8.496 1.218 1.00 0.00 H new ATOM 0 HA CYS A 25 49.454 8.325 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 25 49.916 10.197 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 25 51.421 10.544 0.291 1.00 0.00 H new ATOM 346 N GLY A 26 50.898 7.502 -2.393 1.00 0.00 N ATOM 347 CA GLY A 26 51.350 7.352 -3.760 1.00 0.00 C ATOM 348 C GLY A 26 52.523 6.403 -3.953 1.00 0.00 C ATOM 349 O GLY A 26 52.576 5.701 -4.963 1.00 0.00 O ATOM 0 H GLY A 26 50.505 6.660 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 26 50.515 7.000 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 26 51.630 8.333 -4.143 1.00 0.00 H new ATOM 353 N LYS A 27 53.493 6.404 -3.039 1.00 0.00 N ATOM 354 CA LYS A 27 54.665 5.547 -3.229 1.00 0.00 C ATOM 355 C LYS A 27 55.392 5.179 -1.940 1.00 0.00 C ATOM 356 O LYS A 27 54.886 5.388 -0.842 1.00 0.00 O ATOM 357 CB LYS A 27 55.634 6.281 -4.132 1.00 0.00 C ATOM 358 CG LYS A 27 55.835 5.626 -5.488 1.00 0.00 C ATOM 359 CD LYS A 27 56.264 6.639 -6.539 1.00 0.00 C ATOM 360 CE LYS A 27 55.258 6.725 -7.676 1.00 0.00 C ATOM 361 NZ LYS A 27 55.068 8.126 -8.145 1.00 0.00 N ATOM 0 H LYS A 27 53.495 6.967 -2.188 1.00 0.00 H new ATOM 0 HA LYS A 27 54.308 4.610 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 27 55.274 7.299 -4.282 1.00 0.00 H new ATOM 0 HB3 LYS A 27 56.598 6.354 -3.629 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.589 4.843 -5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 27 54.909 5.145 -5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 27 56.376 7.619 -6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.240 6.361 -6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 27 55.596 6.107 -8.507 1.00 0.00 H new ATOM 0 HE3 LYS A 27 54.301 6.320 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 54.375 8.142 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 54.721 8.711 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 55.975 8.505 -8.484 1.00 0.00 H new ATOM 375 N CYS A 28 56.615 4.652 -2.119 1.00 0.00 N ATOM 376 CA CYS A 28 57.479 4.259 -1.015 1.00 0.00 C ATOM 377 C CYS A 28 58.223 5.484 -0.500 1.00 0.00 C ATOM 378 O CYS A 28 57.984 6.605 -0.947 1.00 0.00 O ATOM 379 CB CYS A 28 58.515 3.211 -1.473 1.00 0.00 C ATOM 380 SG CYS A 28 58.016 1.457 -1.312 1.00 0.00 S ATOM 0 H CYS A 28 57.025 4.490 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 28 56.859 3.826 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 28 58.758 3.403 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 28 59.430 3.361 -0.900 1.00 0.00 H new ATOM 385 N ARG A 29 59.119 5.258 0.440 1.00 0.00 N ATOM 386 CA ARG A 29 59.905 6.325 1.031 1.00 0.00 C ATOM 387 C ARG A 29 61.195 5.736 1.571 1.00 0.00 C ATOM 388 O ARG A 29 61.432 5.715 2.775 1.00 0.00 O ATOM 389 CB ARG A 29 59.104 7.014 2.140 1.00 0.00 C ATOM 390 CG ARG A 29 59.911 7.986 2.983 1.00 0.00 C ATOM 391 CD ARG A 29 59.042 8.782 3.940 1.00 0.00 C ATOM 392 NE ARG A 29 59.746 9.100 5.180 1.00 0.00 N ATOM 393 CZ ARG A 29 59.377 10.068 6.016 1.00 0.00 C ATOM 394 NH1 ARG A 29 58.309 10.812 5.753 1.00 0.00 N ATOM 395 NH2 ARG A 29 60.077 10.294 7.119 1.00 0.00 N ATOM 0 H ARG A 29 59.323 4.332 0.816 1.00 0.00 H new ATOM 0 HA ARG A 29 60.145 7.077 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.268 7.549 1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 29 58.679 6.251 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.661 7.435 3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.448 8.672 2.328 1.00 0.00 H new ATOM 0 HD2 ARG A 29 58.722 9.705 3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 29 58.141 8.214 4.170 1.00 0.00 H new ATOM 0 HE ARG A 29 60.569 8.547 5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 29 57.766 10.643 4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 29 58.032 11.552 6.398 1.00 0.00 H new ATOM 0 HH21 ARG A 29 60.898 9.726 7.327 1.00 0.00 H new ATOM 0 HH22 ARG A 29 59.794 11.036 7.759 1.00 0.00 H new ATOM 409 N CYS A 30 62.009 5.227 0.657 1.00 0.00 N ATOM 410 CA CYS A 30 63.269 4.597 1.020 1.00 0.00 C ATOM 411 C CYS A 30 64.405 5.608 1.056 1.00 0.00 C ATOM 412 O CYS A 30 64.504 6.485 0.198 1.00 0.00 O ATOM 413 CB CYS A 30 63.608 3.451 0.053 1.00 0.00 C ATOM 414 SG CYS A 30 62.216 2.890 -0.986 1.00 0.00 S ATOM 0 H CYS A 30 61.818 5.239 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 30 63.150 4.184 2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.422 3.772 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.976 2.603 0.631 1.00 0.00 H new ATOM 419 N HIS A 31 65.256 5.473 2.061 1.00 0.00 N ATOM 420 CA HIS A 31 66.394 6.363 2.235 1.00 0.00 C ATOM 421 C HIS A 31 67.544 5.951 1.324 1.00 0.00 C ATOM 422 O HIS A 31 67.571 4.836 0.804 1.00 0.00 O ATOM 423 CB HIS A 31 66.842 6.363 3.700 1.00 0.00 C ATOM 424 CG HIS A 31 65.722 6.118 4.667 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.456 6.645 4.501 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.675 5.384 5.804 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.679 6.246 5.495 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.396 5.479 6.297 1.00 0.00 N ATOM 0 H HIS A 31 65.179 4.749 2.775 1.00 0.00 H new ATOM 0 HA HIS A 31 66.090 7.373 1.961 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.605 5.597 3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.307 7.322 3.930 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.491 4.828 6.242 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.638 6.503 5.628 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.055 5.029 7.146 1.00 0.00 H new ATOM 437 N PRO A 32 68.507 6.858 1.111 1.00 0.00 N ATOM 438 CA PRO A 32 69.663 6.597 0.248 1.00 0.00 C ATOM 439 C PRO A 32 70.462 5.392 0.690 1.00 0.00 C ATOM 440 O PRO A 32 71.035 5.361 1.779 1.00 0.00 O ATOM 441 CB PRO A 32 70.496 7.875 0.360 1.00 0.00 C ATOM 442 CG PRO A 32 69.532 8.920 0.812 1.00 0.00 C ATOM 443 CD PRO A 32 68.542 8.211 1.686 1.00 0.00 C ATOM 0 HA PRO A 32 69.359 6.365 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.312 7.754 1.073 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.946 8.139 -0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 32 70.042 9.711 1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.037 9.390 -0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.859 8.199 2.729 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.562 8.688 1.657 1.00 0.00 H new ATOM 451 N GLY A 33 70.495 4.405 -0.186 1.00 0.00 N ATOM 452 CA GLY A 33 71.223 3.193 0.081 1.00 0.00 C ATOM 453 C GLY A 33 70.314 2.012 0.357 1.00 0.00 C ATOM 454 O GLY A 33 70.524 1.270 1.318 1.00 0.00 O ATOM 0 H GLY A 33 70.022 4.426 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.862 2.963 -0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.879 3.349 0.938 1.00 0.00 H new ATOM 458 N PHE A 34 69.301 1.835 -0.485 1.00 0.00 N ATOM 459 CA PHE A 34 68.358 0.733 -0.324 1.00 0.00 C ATOM 460 C PHE A 34 67.875 0.220 -1.678 1.00 0.00 C ATOM 461 O PHE A 34 67.758 0.986 -2.635 1.00 0.00 O ATOM 462 CB PHE A 34 67.168 1.176 0.526 1.00 0.00 C ATOM 463 CG PHE A 34 67.511 1.349 1.978 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.167 0.345 2.672 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.181 2.516 2.649 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.488 0.501 4.007 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.500 2.677 3.984 1.00 0.00 C ATOM 468 CZ PHE A 34 68.155 1.669 4.664 1.00 0.00 C ATOM 0 H PHE A 34 69.112 2.439 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 34 68.874 -0.082 0.183 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.781 2.117 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.369 0.440 0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.431 -0.571 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.669 3.308 2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 34 68.999 -0.290 4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.237 3.591 4.496 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.406 1.794 5.707 1.00 0.00 H new ATOM 478 N GLU A 35 67.600 -1.080 -1.754 1.00 0.00 N ATOM 479 CA GLU A 35 67.135 -1.689 -2.995 1.00 0.00 C ATOM 480 C GLU A 35 66.251 -2.908 -2.724 1.00 0.00 C ATOM 481 O GLU A 35 65.032 -2.790 -2.657 1.00 0.00 O ATOM 482 CB GLU A 35 68.326 -2.080 -3.872 1.00 0.00 C ATOM 483 CG GLU A 35 68.592 -1.102 -5.000 1.00 0.00 C ATOM 484 CD GLU A 35 70.023 -0.601 -5.017 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.651 -0.559 -3.938 1.00 0.00 O ATOM 486 OE2 GLU A 35 70.517 -0.250 -6.109 1.00 0.00 O ATOM 0 H GLU A 35 67.691 -1.729 -0.973 1.00 0.00 H new ATOM 0 HA GLU A 35 66.531 -0.951 -3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.217 -2.155 -3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.148 -3.069 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 35 68.369 -1.583 -5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 35 67.915 -0.253 -4.906 1.00 0.00 H new ATOM 493 N GLY A 36 66.868 -4.082 -2.577 1.00 0.00 N ATOM 494 CA GLY A 36 66.101 -5.293 -2.320 1.00 0.00 C ATOM 495 C GLY A 36 64.968 -5.478 -3.309 1.00 0.00 C ATOM 496 O GLY A 36 65.006 -4.934 -4.413 1.00 0.00 O ATOM 0 H GLY A 36 67.878 -4.215 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.764 -6.157 -2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.695 -5.255 -1.309 1.00 0.00 H new ATOM 500 N SER A 37 63.935 -6.205 -2.898 1.00 0.00 N ATOM 501 CA SER A 37 62.768 -6.404 -3.743 1.00 0.00 C ATOM 502 C SER A 37 61.924 -5.144 -3.670 1.00 0.00 C ATOM 503 O SER A 37 61.111 -4.850 -4.545 1.00 0.00 O ATOM 504 CB SER A 37 61.961 -7.619 -3.277 1.00 0.00 C ATOM 505 OG SER A 37 60.860 -7.860 -4.136 1.00 0.00 O ATOM 0 H SER A 37 63.884 -6.664 -1.988 1.00 0.00 H new ATOM 0 HA SER A 37 63.077 -6.595 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.605 -8.498 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 37 61.604 -7.454 -2.260 1.00 0.00 H new ATOM 0 HG SER A 37 60.362 -8.642 -3.818 1.00 0.00 H new ATOM 511 N ALA A 38 62.172 -4.396 -2.601 1.00 0.00 N ATOM 512 CA ALA A 38 61.513 -3.142 -2.338 1.00 0.00 C ATOM 513 C ALA A 38 62.568 -2.088 -2.077 1.00 0.00 C ATOM 514 O ALA A 38 62.986 -1.371 -2.986 1.00 0.00 O ATOM 515 CB ALA A 38 60.618 -3.278 -1.129 1.00 0.00 C ATOM 0 H ALA A 38 62.851 -4.657 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 38 60.904 -2.855 -3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 38 60.122 -2.327 -0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.868 -4.047 -1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 38 61.217 -3.559 -0.263 1.00 0.00 H new ATOM 521 N CYS A 39 63.031 -2.043 -0.829 1.00 0.00 N ATOM 522 CA CYS A 39 64.074 -1.121 -0.441 1.00 0.00 C ATOM 523 C CYS A 39 64.817 -1.626 0.796 1.00 0.00 C ATOM 524 O CYS A 39 65.083 -0.863 1.726 1.00 0.00 O ATOM 525 CB CYS A 39 63.518 0.280 -0.189 1.00 0.00 C ATOM 526 SG CYS A 39 62.832 1.086 -1.670 1.00 0.00 S ATOM 0 H CYS A 39 62.693 -2.640 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 39 64.779 -1.060 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.740 0.219 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 39 64.312 0.906 0.217 1.00 0.00 H new ATOM 531 N GLN A 40 65.128 -2.918 0.814 1.00 0.00 N ATOM 532 CA GLN A 40 65.818 -3.524 1.953 1.00 0.00 C ATOM 533 C GLN A 40 67.299 -3.759 1.672 1.00 0.00 C ATOM 534 O GLN A 40 68.128 -3.697 2.580 1.00 0.00 O ATOM 535 CB GLN A 40 65.162 -4.858 2.307 1.00 0.00 C ATOM 536 CG GLN A 40 65.225 -5.875 1.178 1.00 0.00 C ATOM 537 CD GLN A 40 63.921 -5.964 0.411 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.270 -4.951 0.157 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.530 -7.175 0.034 1.00 0.00 N ATOM 0 H GLN A 40 64.915 -3.566 0.056 1.00 0.00 H new ATOM 0 HA GLN A 40 65.738 -2.826 2.786 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.650 -5.273 3.189 1.00 0.00 H new ATOM 0 HB3 GLN A 40 64.119 -4.684 2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 40 66.029 -5.605 0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.471 -6.855 1.588 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.099 -7.989 0.265 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.661 -7.291 -0.487 1.00 0.00 H new ATOM 548 N ALA A 41 67.622 -4.059 0.423 1.00 0.00 N ATOM 549 CA ALA A 41 68.998 -4.340 0.039 1.00 0.00 C ATOM 550 C ALA A 41 69.669 -3.119 -0.586 1.00 0.00 C ATOM 551 O ALA A 41 70.250 -3.255 -1.683 1.00 0.00 O ATOM 552 CB ALA A 41 69.028 -5.527 -0.910 1.00 0.00 C ATOM 553 OXT ALA A 41 69.615 -2.038 0.034 1.00 0.00 O ATOM 0 H ALA A 41 66.950 -4.114 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 41 69.565 -4.587 0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.058 -5.737 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.604 -6.400 -0.414 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.443 -5.296 -1.800 1.00 0.00 H new