USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 6 CYS SG : rot 155:sc= 0.575 USER MOD Set 1.2: A 9 CYS SG : rot -77:sc= 1.24 USER MOD Set 1.3: A 39 CYS SG : rot 110:sc= 0.487! USER MOD Set 1.4: A 42 CYS SG : rot -43:sc= -0.371 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 147:sc= 0.0468 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -144:sc= -1.06! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -153:sc= -3.15! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.314 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 79:sc= 0.877 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -118:sc= 0.138 (180deg=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ -153:sc= -0.0191 (180deg=-0.0295) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.559 12.485 0.869 1.00 0.00 N ATOM 2 CA MET A 1 -4.628 12.168 -0.200 1.00 0.00 C ATOM 3 C MET A 1 -4.791 10.716 -0.656 1.00 0.00 C ATOM 4 O MET A 1 -5.513 9.942 -0.030 1.00 0.00 O ATOM 5 CB MET A 1 -3.195 12.393 0.286 1.00 0.00 C ATOM 6 CG MET A 1 -2.591 13.646 -0.349 1.00 0.00 C ATOM 7 SD MET A 1 -2.798 15.044 0.742 1.00 0.00 S ATOM 8 CE MET A 1 -1.148 15.724 0.690 1.00 0.00 C ATOM 0 H1 MET A 1 -5.124 13.173 1.516 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.427 12.891 0.465 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.794 11.618 1.393 1.00 0.00 H new ATOM 0 HA MET A 1 -4.840 12.821 -1.046 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.187 12.491 1.372 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.583 11.525 0.040 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.532 13.486 -0.552 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.072 13.847 -1.306 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.100 16.611 1.322 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.437 14.981 1.052 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.899 15.996 -0.336 1.00 0.00 H new ATOM 20 N ASP A 2 -4.108 10.391 -1.744 1.00 0.00 N ATOM 21 CA ASP A 2 -4.167 9.047 -2.291 1.00 0.00 C ATOM 22 C ASP A 2 -3.293 8.118 -1.447 1.00 0.00 C ATOM 23 O ASP A 2 -2.376 7.481 -1.965 1.00 0.00 O ATOM 24 CB ASP A 2 -3.643 9.013 -3.728 1.00 0.00 C ATOM 25 CG ASP A 2 -4.235 10.075 -4.657 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.116 10.852 -4.260 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.748 10.086 -5.852 1.00 0.00 O ATOM 0 H ASP A 2 -3.511 11.036 -2.261 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.208 8.724 -2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.560 9.133 -3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.846 8.029 -4.150 1.00 0.00 H new ATOM 32 N ILE A 3 -3.606 8.069 -0.160 1.00 0.00 N ATOM 33 CA ILE A 3 -2.860 7.229 0.761 1.00 0.00 C ATOM 34 C ILE A 3 -3.760 6.094 1.252 1.00 0.00 C ATOM 35 O ILE A 3 -4.975 6.231 1.377 1.00 0.00 O ATOM 36 CB ILE A 3 -2.260 8.071 1.889 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.150 8.982 1.362 1.00 0.00 C ATOM 38 CG2 ILE A 3 -1.778 7.184 3.038 1.00 0.00 C ATOM 39 CD1 ILE A 3 -1.024 10.244 2.218 1.00 0.00 C ATOM 0 H ILE A 3 -4.367 8.598 0.266 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.012 6.768 0.254 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.043 8.716 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.202 8.443 1.360 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.361 9.258 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.356 7.807 3.826 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.618 6.615 3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.016 6.497 2.672 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.228 10.874 1.822 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.965 10.793 2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.789 9.965 3.245 1.00 0.00 H new ATOM 51 N TYR A 4 -3.126 4.952 1.532 1.00 0.00 N ATOM 52 CA TYR A 4 -3.837 3.782 2.007 1.00 0.00 C ATOM 53 C TYR A 4 -3.415 3.465 3.434 1.00 0.00 C ATOM 54 O TYR A 4 -2.236 3.612 3.752 1.00 0.00 O ATOM 55 CB TYR A 4 -3.547 2.603 1.083 1.00 0.00 C ATOM 56 CG TYR A 4 -4.337 2.636 -0.204 1.00 0.00 C ATOM 57 CD1 TYR A 4 -3.831 3.313 -1.319 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.577 1.990 -0.280 1.00 0.00 C ATOM 59 CE1 TYR A 4 -4.563 3.343 -2.512 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.310 2.020 -1.473 1.00 0.00 C ATOM 61 CZ TYR A 4 -5.803 2.697 -2.589 1.00 0.00 C ATOM 62 OH TYR A 4 -6.517 2.726 -3.751 1.00 0.00 O ATOM 0 H TYR A 4 -2.119 4.822 1.435 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.910 3.976 2.002 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.483 2.590 0.846 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.767 1.675 1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.875 3.813 -1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.968 1.469 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.171 3.864 -3.373 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.266 1.521 -1.532 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.353 2.228 -3.634 1.00 0.00 H new ATOM 72 N VAL A 5 -4.366 3.044 4.255 1.00 0.00 N ATOM 73 CA VAL A 5 -4.069 2.714 5.638 1.00 0.00 C ATOM 74 C VAL A 5 -4.628 1.326 5.958 1.00 0.00 C ATOM 75 O VAL A 5 -5.734 0.987 5.541 1.00 0.00 O ATOM 76 CB VAL A 5 -4.612 3.805 6.564 1.00 0.00 C ATOM 77 CG1 VAL A 5 -4.309 3.481 8.029 1.00 0.00 C ATOM 78 CG2 VAL A 5 -4.056 5.177 6.180 1.00 0.00 C ATOM 0 H VAL A 5 -5.343 2.924 3.988 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.992 2.676 5.799 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.695 3.837 6.445 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.705 4.272 8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.775 2.532 8.296 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.231 3.408 8.170 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.458 5.934 6.854 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.969 5.163 6.256 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.345 5.413 5.156 1.00 0.00 H new ATOM 88 N CYS A 6 -3.837 0.561 6.696 1.00 0.00 N ATOM 89 CA CYS A 6 -4.238 -0.783 7.077 1.00 0.00 C ATOM 90 C CYS A 6 -5.343 -0.674 8.129 1.00 0.00 C ATOM 91 O CYS A 6 -5.390 0.294 8.887 1.00 0.00 O ATOM 92 CB CYS A 6 -3.051 -1.607 7.579 1.00 0.00 C ATOM 93 SG CYS A 6 -3.419 -3.371 7.893 1.00 0.00 S ATOM 0 H CYS A 6 -2.920 0.846 7.040 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.620 -1.313 6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.247 -1.543 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.679 -1.158 8.500 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.324 -4.066 7.800 1.00 0.00 H new ATOM 98 N THR A 7 -6.205 -1.680 8.142 1.00 0.00 N ATOM 99 CA THR A 7 -7.307 -1.709 9.089 1.00 0.00 C ATOM 100 C THR A 7 -7.035 -2.734 10.192 1.00 0.00 C ATOM 101 O THR A 7 -7.955 -3.161 10.888 1.00 0.00 O ATOM 102 CB THR A 7 -8.594 -1.984 8.308 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.229 -3.007 7.386 1.00 0.00 O ATOM 104 CG2 THR A 7 -9.001 -0.808 7.418 1.00 0.00 C ATOM 0 H THR A 7 -6.163 -2.481 7.512 1.00 0.00 H new ATOM 0 HA THR A 7 -7.417 -0.751 9.598 1.00 0.00 H new ATOM 0 HB THR A 7 -9.401 -2.208 9.006 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.707 -2.872 6.541 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.920 -1.055 6.886 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.165 0.075 8.035 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.208 -0.605 6.698 1.00 0.00 H new ATOM 112 N VAL A 8 -5.768 -3.099 10.316 1.00 0.00 N ATOM 113 CA VAL A 8 -5.363 -4.066 11.323 1.00 0.00 C ATOM 114 C VAL A 8 -4.449 -3.383 12.341 1.00 0.00 C ATOM 115 O VAL A 8 -4.637 -3.532 13.548 1.00 0.00 O ATOM 116 CB VAL A 8 -4.711 -5.277 10.653 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.280 -6.313 11.693 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.648 -5.900 9.615 1.00 0.00 C ATOM 0 H VAL A 8 -5.008 -2.743 9.736 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.232 -4.439 11.865 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.817 -4.931 10.134 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.820 -7.163 11.190 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.561 -5.864 12.378 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.152 -6.651 12.253 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.160 -6.759 9.154 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.568 -6.224 10.103 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.884 -5.162 8.849 1.00 0.00 H new ATOM 128 N CYS A 9 -3.478 -2.648 11.818 1.00 0.00 N ATOM 129 CA CYS A 9 -2.534 -1.941 12.667 1.00 0.00 C ATOM 130 C CYS A 9 -2.657 -0.443 12.379 1.00 0.00 C ATOM 131 O CYS A 9 -3.122 0.319 13.224 1.00 0.00 O ATOM 132 CB CYS A 9 -1.104 -2.446 12.465 1.00 0.00 C ATOM 133 SG CYS A 9 -0.741 -3.071 10.784 1.00 0.00 S ATOM 0 H CYS A 9 -3.325 -2.527 10.817 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.771 -2.129 13.714 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.412 -1.636 12.693 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.910 -3.243 13.183 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.248 -4.260 10.644 1.00 0.00 H new ATOM 138 N GLY A 10 -2.230 -0.067 11.182 1.00 0.00 N ATOM 139 CA GLY A 10 -2.287 1.326 10.772 1.00 0.00 C ATOM 140 C GLY A 10 -1.487 1.552 9.487 1.00 0.00 C ATOM 141 O GLY A 10 -2.006 1.994 8.464 1.00 0.00 O ATOM 0 H GLY A 10 -1.844 -0.702 10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.325 1.621 10.615 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.892 1.959 11.567 1.00 0.00 H new ATOM 145 N TYR A 11 -0.193 1.234 9.564 1.00 0.00 N ATOM 146 CA TYR A 11 0.700 1.391 8.434 1.00 0.00 C ATOM 147 C TYR A 11 0.333 2.647 7.657 1.00 0.00 C ATOM 148 O TYR A 11 -0.256 3.556 8.239 1.00 0.00 O ATOM 149 CB TYR A 11 0.611 0.156 7.542 1.00 0.00 C ATOM 150 CG TYR A 11 1.864 -0.098 6.738 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.119 0.000 7.350 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.770 -0.432 5.382 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.281 -0.237 6.605 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.931 -0.669 4.637 1.00 0.00 C ATOM 155 CZ TYR A 11 4.187 -0.571 5.248 1.00 0.00 C ATOM 156 OH TYR A 11 5.319 -0.802 4.523 1.00 0.00 O ATOM 0 H TYR A 11 0.253 0.866 10.404 1.00 0.00 H new ATOM 0 HA TYR A 11 1.726 1.494 8.787 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.404 -0.716 8.162 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.232 0.270 6.860 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.191 0.258 8.396 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.801 -0.507 4.910 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.250 -0.162 7.077 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.858 -0.927 3.591 1.00 0.00 H new ATOM 0 HH TYR A 11 5.077 -1.023 3.599 1.00 0.00 H new ATOM 166 N GLU A 12 0.679 2.675 6.378 1.00 0.00 N ATOM 167 CA GLU A 12 0.375 3.827 5.546 1.00 0.00 C ATOM 168 C GLU A 12 1.099 3.717 4.202 1.00 0.00 C ATOM 169 O GLU A 12 2.204 4.219 4.012 1.00 0.00 O ATOM 170 CB GLU A 12 0.740 5.130 6.260 1.00 0.00 C ATOM 171 CG GLU A 12 0.752 6.306 5.281 1.00 0.00 C ATOM 172 CD GLU A 12 2.148 6.926 5.187 1.00 0.00 C ATOM 173 OE1 GLU A 12 3.133 6.206 4.967 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.188 8.205 5.349 1.00 0.00 O ATOM 0 H GLU A 12 1.167 1.919 5.898 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.699 3.842 5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.024 5.324 7.059 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.720 5.031 6.727 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.434 5.967 4.295 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.036 7.061 5.605 1.00 0.00 H new ATOM 181 N TYR A 13 0.439 3.038 3.261 1.00 0.00 N ATOM 182 CA TYR A 13 0.990 2.842 1.935 1.00 0.00 C ATOM 183 C TYR A 13 0.720 4.071 1.077 1.00 0.00 C ATOM 184 O TYR A 13 -0.327 4.694 1.245 1.00 0.00 O ATOM 185 CB TYR A 13 0.369 1.597 1.306 1.00 0.00 C ATOM 186 CG TYR A 13 0.883 1.304 -0.083 1.00 0.00 C ATOM 187 CD1 TYR A 13 2.049 0.548 -0.253 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.193 1.787 -1.201 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.525 0.275 -1.541 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.668 1.514 -2.489 1.00 0.00 C ATOM 191 CZ TYR A 13 1.834 0.758 -2.659 1.00 0.00 C ATOM 192 OH TYR A 13 2.298 0.492 -3.914 1.00 0.00 O ATOM 0 H TYR A 13 -0.479 2.617 3.402 1.00 0.00 H new ATOM 0 HA TYR A 13 2.069 2.700 2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.568 0.738 1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.713 1.721 1.266 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.581 0.175 0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.706 2.371 -1.070 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.425 -0.308 -1.672 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.135 1.886 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 13 2.006 1.198 -4.527 1.00 0.00 H new ATOM 202 N ASP A 14 1.651 4.391 0.191 1.00 0.00 N ATOM 203 CA ASP A 14 1.491 5.546 -0.677 1.00 0.00 C ATOM 204 C ASP A 14 1.926 5.175 -2.097 1.00 0.00 C ATOM 205 O ASP A 14 2.900 4.457 -2.314 1.00 0.00 O ATOM 206 CB ASP A 14 2.360 6.713 -0.206 1.00 0.00 C ATOM 207 CG ASP A 14 2.395 6.923 1.309 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.390 6.720 2.006 1.00 0.00 O ATOM 209 OD2 ASP A 14 3.531 7.316 1.778 1.00 0.00 O ATOM 0 H ASP A 14 2.518 3.872 0.055 1.00 0.00 H new ATOM 0 HA ASP A 14 0.443 5.844 -0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.379 6.553 -0.559 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.999 7.628 -0.676 1.00 0.00 H new ATOM 214 N PRO A 15 1.171 5.689 -3.070 1.00 0.00 N ATOM 215 CA PRO A 15 1.401 5.470 -4.482 1.00 0.00 C ATOM 216 C PRO A 15 2.437 6.462 -4.990 1.00 0.00 C ATOM 217 O PRO A 15 3.004 6.235 -6.058 1.00 0.00 O ATOM 218 CB PRO A 15 0.045 5.709 -5.142 1.00 0.00 C ATOM 219 CG PRO A 15 -0.496 6.871 -4.248 1.00 0.00 C ATOM 220 CD PRO A 15 0.020 6.536 -2.850 1.00 0.00 C ATOM 0 HA PRO A 15 1.782 4.472 -4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.137 5.998 -6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.595 4.827 -5.110 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.128 7.839 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.585 6.918 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.293 7.439 -2.303 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.740 6.024 -2.261 1.00 0.00 H new ATOM 228 N ALA A 16 2.662 7.526 -4.233 1.00 0.00 N ATOM 229 CA ALA A 16 3.631 8.535 -4.628 1.00 0.00 C ATOM 230 C ALA A 16 5.043 8.011 -4.362 1.00 0.00 C ATOM 231 O ALA A 16 5.947 8.215 -5.171 1.00 0.00 O ATOM 232 CB ALA A 16 3.342 9.839 -3.882 1.00 0.00 C ATOM 0 H ALA A 16 2.190 7.712 -3.348 1.00 0.00 H new ATOM 0 HA ALA A 16 3.554 8.746 -5.695 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.068 10.596 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.338 10.184 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.414 9.667 -2.808 1.00 0.00 H new ATOM 238 N LYS A 17 5.189 7.346 -3.226 1.00 0.00 N ATOM 239 CA LYS A 17 6.477 6.792 -2.843 1.00 0.00 C ATOM 240 C LYS A 17 6.496 5.295 -3.158 1.00 0.00 C ATOM 241 O LYS A 17 7.533 4.749 -3.531 1.00 0.00 O ATOM 242 CB LYS A 17 6.787 7.117 -1.381 1.00 0.00 C ATOM 243 CG LYS A 17 8.026 8.008 -1.268 1.00 0.00 C ATOM 244 CD LYS A 17 8.844 7.655 -0.024 1.00 0.00 C ATOM 245 CE LYS A 17 8.324 8.403 1.205 1.00 0.00 C ATOM 246 NZ LYS A 17 7.510 7.504 2.053 1.00 0.00 N ATOM 0 H LYS A 17 4.437 7.178 -2.558 1.00 0.00 H new ATOM 0 HA LYS A 17 7.277 7.251 -3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.932 7.618 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.947 6.193 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.644 7.892 -2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.723 9.054 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.797 6.581 0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.892 7.906 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.162 8.795 1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.725 9.258 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.165 8.028 2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.700 7.150 1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.092 6.702 2.368 1.00 0.00 H new ATOM 257 N GLY A 18 5.338 4.673 -2.995 1.00 0.00 N ATOM 258 CA GLY A 18 5.208 3.250 -3.257 1.00 0.00 C ATOM 259 C GLY A 18 5.794 2.426 -2.109 1.00 0.00 C ATOM 260 O GLY A 18 5.571 2.736 -0.940 1.00 0.00 O ATOM 0 H GLY A 18 4.480 5.129 -2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.157 2.996 -3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.719 3.000 -4.187 1.00 0.00 H new ATOM 264 N ASP A 19 6.534 1.391 -2.483 1.00 0.00 N ATOM 265 CA ASP A 19 7.154 0.520 -1.499 1.00 0.00 C ATOM 266 C ASP A 19 8.631 0.331 -1.850 1.00 0.00 C ATOM 267 O ASP A 19 9.019 -0.591 -2.562 1.00 0.00 O ATOM 268 CB ASP A 19 6.490 -0.858 -1.488 1.00 0.00 C ATOM 269 CG ASP A 19 5.451 -1.067 -0.385 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.162 -0.153 0.401 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.922 -2.243 -0.350 1.00 0.00 O ATOM 0 H ASP A 19 6.718 1.137 -3.454 1.00 0.00 H new ATOM 0 HA ASP A 19 7.040 0.983 -0.519 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.011 -1.021 -2.453 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.265 -1.617 -1.385 1.00 0.00 H new ATOM 276 N PRO A 20 9.456 1.241 -1.326 1.00 0.00 N ATOM 277 CA PRO A 20 10.889 1.253 -1.526 1.00 0.00 C ATOM 278 C PRO A 20 11.562 0.417 -0.447 1.00 0.00 C ATOM 279 O PRO A 20 12.581 0.850 0.090 1.00 0.00 O ATOM 280 CB PRO A 20 11.288 2.723 -1.409 1.00 0.00 C ATOM 281 CG PRO A 20 10.276 3.210 -0.319 1.00 0.00 C ATOM 282 CD PRO A 20 9.033 2.339 -0.485 1.00 0.00 C ATOM 0 HA PRO A 20 11.187 0.832 -2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.325 2.847 -1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.173 3.260 -2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.697 3.104 0.681 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.035 4.265 -0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.670 1.981 0.479 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.218 2.898 -0.945 1.00 0.00 H new ATOM 290 N ASP A 21 10.993 -0.743 -0.153 1.00 0.00 N ATOM 291 CA ASP A 21 11.555 -1.615 0.863 1.00 0.00 C ATOM 292 C ASP A 21 10.930 -3.006 0.738 1.00 0.00 C ATOM 293 O ASP A 21 10.425 -3.554 1.717 1.00 0.00 O ATOM 294 CB ASP A 21 11.258 -1.088 2.268 1.00 0.00 C ATOM 295 CG ASP A 21 12.283 -1.475 3.336 1.00 0.00 C ATOM 296 OD1 ASP A 21 12.345 -2.635 3.771 1.00 0.00 O ATOM 297 OD2 ASP A 21 13.052 -0.516 3.727 1.00 0.00 O ATOM 0 H ASP A 21 10.149 -1.099 -0.601 1.00 0.00 H new ATOM 0 HA ASP A 21 12.634 -1.654 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 21 11.194 -0.001 2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 21 10.279 -1.454 2.577 1.00 0.00 H new ATOM 302 N SER A 22 10.983 -3.537 -0.475 1.00 0.00 N ATOM 303 CA SER A 22 10.428 -4.853 -0.740 1.00 0.00 C ATOM 304 C SER A 22 10.672 -5.239 -2.201 1.00 0.00 C ATOM 305 O SER A 22 11.216 -6.306 -2.482 1.00 0.00 O ATOM 306 CB SER A 22 8.931 -4.894 -0.424 1.00 0.00 C ATOM 307 OG SER A 22 8.252 -3.737 -0.907 1.00 0.00 O ATOM 0 H SER A 22 11.402 -3.080 -1.285 1.00 0.00 H new ATOM 0 HA SER A 22 10.929 -5.572 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.490 -5.786 -0.870 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.790 -4.974 0.654 1.00 0.00 H new ATOM 0 HG SER A 22 7.299 -3.801 -0.687 1.00 0.00 H new ATOM 313 N GLY A 23 10.259 -4.350 -3.092 1.00 0.00 N ATOM 314 CA GLY A 23 10.427 -4.584 -4.516 1.00 0.00 C ATOM 315 C GLY A 23 9.341 -3.866 -5.321 1.00 0.00 C ATOM 316 O GLY A 23 8.676 -4.477 -6.155 1.00 0.00 O ATOM 0 H GLY A 23 9.808 -3.466 -2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.410 -4.235 -4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.388 -5.654 -4.720 1.00 0.00 H new ATOM 320 N ILE A 24 9.196 -2.579 -5.042 1.00 0.00 N ATOM 321 CA ILE A 24 8.203 -1.772 -5.730 1.00 0.00 C ATOM 322 C ILE A 24 8.841 -0.453 -6.171 1.00 0.00 C ATOM 323 O ILE A 24 9.691 0.095 -5.471 1.00 0.00 O ATOM 324 CB ILE A 24 6.961 -1.591 -4.856 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.550 -2.915 -4.207 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.815 -0.964 -5.653 1.00 0.00 C ATOM 327 CD1 ILE A 24 6.017 -3.896 -5.253 1.00 0.00 C ATOM 0 H ILE A 24 9.750 -2.075 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 24 7.859 -2.278 -6.632 1.00 0.00 H new ATOM 0 HB ILE A 24 7.209 -0.900 -4.050 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.406 -3.354 -3.694 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.786 -2.732 -3.452 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.945 -0.847 -5.008 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.124 0.012 -6.027 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.560 -1.610 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.732 -4.828 -4.766 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.147 -3.464 -5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.792 -4.096 -5.993 1.00 0.00 H new ATOM 339 N LYS A 25 8.406 0.019 -7.331 1.00 0.00 N ATOM 340 CA LYS A 25 8.925 1.263 -7.874 1.00 0.00 C ATOM 341 C LYS A 25 7.996 2.413 -7.478 1.00 0.00 C ATOM 342 O LYS A 25 6.815 2.230 -7.193 1.00 0.00 O ATOM 343 CB LYS A 25 9.141 1.140 -9.383 1.00 0.00 C ATOM 344 CG LYS A 25 10.624 0.956 -9.711 1.00 0.00 C ATOM 345 CD LYS A 25 10.810 0.010 -10.900 1.00 0.00 C ATOM 346 CE LYS A 25 11.516 -1.278 -10.471 1.00 0.00 C ATOM 347 NZ LYS A 25 10.528 -2.288 -10.031 1.00 0.00 N ATOM 0 H LYS A 25 7.701 -0.438 -7.909 1.00 0.00 H new ATOM 0 HA LYS A 25 9.905 1.484 -7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.572 0.294 -9.768 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.762 2.032 -9.882 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.073 1.923 -9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.146 0.559 -8.841 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.839 -0.230 -11.333 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.392 0.506 -11.677 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.103 -1.672 -11.301 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.213 -1.065 -9.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.023 -3.156 -9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.986 -1.915 -9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.879 -2.503 -10.815 1.00 0.00 H new ATOM 358 N PRO A 26 8.567 3.620 -7.466 1.00 0.00 N ATOM 359 CA PRO A 26 7.877 4.845 -7.124 1.00 0.00 C ATOM 360 C PRO A 26 6.788 5.122 -8.152 1.00 0.00 C ATOM 361 O PRO A 26 7.040 4.953 -9.344 1.00 0.00 O ATOM 362 CB PRO A 26 8.955 5.926 -7.164 1.00 0.00 C ATOM 363 CG PRO A 26 10.014 5.360 -8.131 1.00 0.00 C ATOM 364 CD PRO A 26 9.953 3.872 -7.796 1.00 0.00 C ATOM 0 HA PRO A 26 7.391 4.800 -6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.555 6.875 -7.521 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.375 6.108 -6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 26 9.767 5.558 -9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.003 5.782 -7.952 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.275 3.263 -8.641 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.609 3.628 -6.960 1.00 0.00 H new ATOM 372 N GLY A 27 5.619 5.533 -7.682 1.00 0.00 N ATOM 373 CA GLY A 27 4.513 5.823 -8.579 1.00 0.00 C ATOM 374 C GLY A 27 3.790 4.539 -8.991 1.00 0.00 C ATOM 375 O GLY A 27 3.435 4.369 -10.156 1.00 0.00 O ATOM 0 H GLY A 27 5.414 5.672 -6.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.811 6.499 -8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 27 4.884 6.336 -9.466 1.00 0.00 H new ATOM 379 N THR A 28 3.594 3.668 -8.012 1.00 0.00 N ATOM 380 CA THR A 28 2.920 2.404 -8.259 1.00 0.00 C ATOM 381 C THR A 28 1.537 2.401 -7.604 1.00 0.00 C ATOM 382 O THR A 28 1.421 2.562 -6.391 1.00 0.00 O ATOM 383 CB THR A 28 3.830 1.278 -7.763 1.00 0.00 C ATOM 384 OG1 THR A 28 5.009 1.412 -8.551 1.00 0.00 O ATOM 385 CG2 THR A 28 3.295 -0.109 -8.125 1.00 0.00 C ATOM 0 H THR A 28 3.890 3.812 -7.047 1.00 0.00 H new ATOM 0 HA THR A 28 2.742 2.252 -9.323 1.00 0.00 H new ATOM 0 HB THR A 28 3.943 1.352 -6.681 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.559 2.141 -8.195 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.978 -0.872 -7.750 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.312 -0.249 -7.675 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.213 -0.196 -9.208 1.00 0.00 H new ATOM 393 N LYS A 29 0.524 2.215 -8.438 1.00 0.00 N ATOM 394 CA LYS A 29 -0.846 2.189 -7.955 1.00 0.00 C ATOM 395 C LYS A 29 -1.028 0.997 -7.013 1.00 0.00 C ATOM 396 O LYS A 29 -0.396 -0.043 -7.193 1.00 0.00 O ATOM 397 CB LYS A 29 -1.828 2.200 -9.129 1.00 0.00 C ATOM 398 CG LYS A 29 -2.259 3.628 -9.470 1.00 0.00 C ATOM 399 CD LYS A 29 -2.483 3.789 -10.975 1.00 0.00 C ATOM 400 CE LYS A 29 -3.673 4.708 -11.257 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.932 3.931 -11.290 1.00 0.00 N ATOM 0 H LYS A 29 0.625 2.081 -9.444 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.064 3.088 -7.378 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.364 1.739 -10.001 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.704 1.601 -8.880 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.176 3.873 -8.934 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.497 4.331 -9.135 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.585 4.198 -11.438 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.658 2.813 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.735 5.479 -10.489 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.528 5.218 -12.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.729 4.570 -11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.876 3.211 -12.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.076 3.464 -10.372 1.00 0.00 H new ATOM 412 N PHE A 30 -1.895 1.188 -6.030 1.00 0.00 N ATOM 413 CA PHE A 30 -2.168 0.141 -5.059 1.00 0.00 C ATOM 414 C PHE A 30 -2.911 -1.028 -5.708 1.00 0.00 C ATOM 415 O PHE A 30 -2.945 -2.128 -5.158 1.00 0.00 O ATOM 416 CB PHE A 30 -3.056 0.757 -3.976 1.00 0.00 C ATOM 417 CG PHE A 30 -3.393 -0.200 -2.830 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.545 -0.321 -1.773 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.540 -0.929 -2.868 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.858 -1.209 -0.710 1.00 0.00 C ATOM 421 CE2 PHE A 30 -4.853 -1.817 -1.805 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.005 -1.938 -0.749 1.00 0.00 C ATOM 0 H PHE A 30 -2.418 2.052 -5.885 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.233 -0.241 -4.650 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.557 1.636 -3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.984 1.101 -4.433 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.634 0.258 -1.742 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.213 -0.833 -3.707 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.185 -1.305 0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.764 -2.396 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.243 -2.614 0.059 1.00 0.00 H new ATOM 432 N GLU A 31 -3.487 -0.750 -6.868 1.00 0.00 N ATOM 433 CA GLU A 31 -4.228 -1.766 -7.597 1.00 0.00 C ATOM 434 C GLU A 31 -3.293 -2.537 -8.531 1.00 0.00 C ATOM 435 O GLU A 31 -3.692 -3.533 -9.131 1.00 0.00 O ATOM 436 CB GLU A 31 -5.390 -1.144 -8.375 1.00 0.00 C ATOM 437 CG GLU A 31 -6.734 -1.661 -7.859 1.00 0.00 C ATOM 438 CD GLU A 31 -7.199 -0.860 -6.642 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.845 0.223 -6.916 1.00 0.00 O ATOM 440 OE2 GLU A 31 -6.946 -1.267 -5.498 1.00 0.00 O ATOM 0 H GLU A 31 -3.456 0.163 -7.321 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.650 -2.467 -6.877 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.354 -0.058 -8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.289 -1.378 -9.435 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.481 -1.594 -8.650 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.645 -2.714 -7.593 1.00 0.00 H new ATOM 447 N ASP A 32 -2.066 -2.046 -8.624 1.00 0.00 N ATOM 448 CA ASP A 32 -1.070 -2.677 -9.474 1.00 0.00 C ATOM 449 C ASP A 32 -0.138 -3.531 -8.614 1.00 0.00 C ATOM 450 O ASP A 32 0.655 -4.312 -9.138 1.00 0.00 O ATOM 451 CB ASP A 32 -0.220 -1.630 -10.197 1.00 0.00 C ATOM 452 CG ASP A 32 -0.992 -0.718 -11.153 1.00 0.00 C ATOM 453 OD1 ASP A 32 -2.219 -0.576 -11.049 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.271 -0.130 -12.047 1.00 0.00 O ATOM 0 H ASP A 32 -1.739 -1.219 -8.125 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.593 -3.287 -10.210 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.279 -1.011 -9.451 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.561 -2.143 -10.759 1.00 0.00 H new ATOM 459 N LEU A 33 -0.263 -3.354 -7.306 1.00 0.00 N ATOM 460 CA LEU A 33 0.558 -4.099 -6.368 1.00 0.00 C ATOM 461 C LEU A 33 0.493 -5.589 -6.710 1.00 0.00 C ATOM 462 O LEU A 33 -0.515 -6.105 -7.189 1.00 0.00 O ATOM 463 CB LEU A 33 0.151 -3.780 -4.928 1.00 0.00 C ATOM 464 CG LEU A 33 0.609 -2.425 -4.385 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.116 -2.083 -3.083 1.00 0.00 C ATOM 466 CD2 LEU A 33 2.130 -2.387 -4.222 1.00 0.00 C ATOM 0 H LEU A 33 -0.921 -2.705 -6.875 1.00 0.00 H new ATOM 0 HA LEU A 33 1.602 -3.798 -6.454 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.936 -3.828 -4.860 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.546 -4.561 -4.279 1.00 0.00 H new ATOM 0 HG LEU A 33 0.343 -1.657 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.228 -1.115 -2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.190 -2.042 -3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.096 -2.848 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.430 -1.413 -3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.441 -3.166 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.604 -2.555 -5.189 1.00 0.00 H new ATOM 478 N PRO A 34 1.607 -6.277 -6.450 1.00 0.00 N ATOM 479 CA PRO A 34 1.765 -7.695 -6.693 1.00 0.00 C ATOM 480 C PRO A 34 0.500 -8.429 -6.273 1.00 0.00 C ATOM 481 O PRO A 34 -0.317 -7.847 -5.561 1.00 0.00 O ATOM 482 CB PRO A 34 2.952 -8.111 -5.826 1.00 0.00 C ATOM 483 CG PRO A 34 3.798 -6.863 -5.800 1.00 0.00 C ATOM 484 CD PRO A 34 2.809 -5.702 -5.887 1.00 0.00 C ATOM 0 HA PRO A 34 1.935 -7.929 -7.744 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.638 -8.408 -4.825 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.490 -8.956 -6.255 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.389 -6.808 -4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.499 -6.846 -6.635 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.618 -5.272 -4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.195 -4.900 -6.516 1.00 0.00 H new ATOM 492 N ASP A 35 0.360 -9.671 -6.714 1.00 0.00 N ATOM 493 CA ASP A 35 -0.812 -10.459 -6.373 1.00 0.00 C ATOM 494 C ASP A 35 -0.474 -11.388 -5.205 1.00 0.00 C ATOM 495 O ASP A 35 -1.140 -12.402 -5.002 1.00 0.00 O ATOM 496 CB ASP A 35 -1.256 -11.325 -7.553 1.00 0.00 C ATOM 497 CG ASP A 35 -2.161 -10.622 -8.567 1.00 0.00 C ATOM 498 OD1 ASP A 35 -2.869 -9.661 -8.232 1.00 0.00 O ATOM 499 OD2 ASP A 35 -2.120 -11.106 -9.762 1.00 0.00 O ATOM 0 H ASP A 35 1.039 -10.151 -7.305 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.615 -9.772 -6.108 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.369 -11.689 -8.071 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.780 -12.199 -7.166 1.00 0.00 H new ATOM 504 N ASP A 36 0.559 -11.009 -4.468 1.00 0.00 N ATOM 505 CA ASP A 36 0.993 -11.795 -3.326 1.00 0.00 C ATOM 506 C ASP A 36 1.516 -10.858 -2.236 1.00 0.00 C ATOM 507 O ASP A 36 2.234 -11.288 -1.334 1.00 0.00 O ATOM 508 CB ASP A 36 2.126 -12.749 -3.713 1.00 0.00 C ATOM 509 CG ASP A 36 3.158 -12.168 -4.680 1.00 0.00 C ATOM 510 OD1 ASP A 36 3.550 -10.997 -4.569 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.570 -12.982 -5.592 1.00 0.00 O ATOM 0 H ASP A 36 1.109 -10.167 -4.640 1.00 0.00 H new ATOM 0 HA ASP A 36 0.140 -12.373 -2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.639 -13.067 -2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.691 -13.642 -4.162 1.00 0.00 H new ATOM 516 N TRP A 37 1.136 -9.594 -2.354 1.00 0.00 N ATOM 517 CA TRP A 37 1.557 -8.592 -1.390 1.00 0.00 C ATOM 518 C TRP A 37 0.587 -8.636 -0.208 1.00 0.00 C ATOM 519 O TRP A 37 -0.588 -8.960 -0.377 1.00 0.00 O ATOM 520 CB TRP A 37 1.646 -7.210 -2.039 1.00 0.00 C ATOM 521 CG TRP A 37 2.299 -6.147 -1.153 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.596 -5.822 -1.072 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.627 -5.277 -0.217 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.809 -4.811 -0.158 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.574 -4.469 0.378 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.264 -5.176 0.114 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.260 -3.502 1.342 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.033 -4.205 1.078 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.909 -3.384 1.688 1.00 0.00 C ATOM 0 H TRP A 37 0.541 -9.241 -3.103 1.00 0.00 H new ATOM 0 HA TRP A 37 2.561 -8.807 -1.024 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.211 -7.292 -2.967 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.642 -6.880 -2.305 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.377 -6.293 -1.650 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.708 -4.392 0.080 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.494 -5.798 -0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 3.020 -2.881 1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.066 -4.085 1.368 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.599 -2.658 2.426 1.00 0.00 H new ATOM 540 N ALA A 38 1.114 -8.306 0.962 1.00 0.00 N ATOM 541 CA ALA A 38 0.309 -8.304 2.172 1.00 0.00 C ATOM 542 C ALA A 38 0.954 -7.380 3.207 1.00 0.00 C ATOM 543 O ALA A 38 2.174 -7.223 3.229 1.00 0.00 O ATOM 544 CB ALA A 38 0.154 -9.737 2.685 1.00 0.00 C ATOM 0 H ALA A 38 2.089 -8.038 1.098 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.691 -7.922 1.967 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.450 -9.735 3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.336 -10.345 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.137 -10.153 2.904 1.00 0.00 H new ATOM 550 N CYS A 39 0.106 -6.794 4.040 1.00 0.00 N ATOM 551 CA CYS A 39 0.579 -5.891 5.075 1.00 0.00 C ATOM 552 C CYS A 39 1.811 -6.515 5.732 1.00 0.00 C ATOM 553 O CYS A 39 1.721 -7.407 6.573 1.00 0.00 O ATOM 554 CB CYS A 39 -0.516 -5.579 6.096 1.00 0.00 C ATOM 555 SG CYS A 39 -0.042 -4.369 7.385 1.00 0.00 S ATOM 0 H CYS A 39 -0.905 -6.927 4.019 1.00 0.00 H new ATOM 0 HA CYS A 39 0.852 -4.935 4.629 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.390 -5.200 5.566 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.815 -6.508 6.582 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.687 -3.257 7.194 1.00 0.00 H new ATOM 560 N PRO A 40 2.981 -6.020 5.323 1.00 0.00 N ATOM 561 CA PRO A 40 4.270 -6.461 5.811 1.00 0.00 C ATOM 562 C PRO A 40 4.427 -6.061 7.271 1.00 0.00 C ATOM 563 O PRO A 40 5.443 -6.402 7.874 1.00 0.00 O ATOM 564 CB PRO A 40 5.290 -5.739 4.933 1.00 0.00 C ATOM 565 CG PRO A 40 4.526 -5.159 3.761 1.00 0.00 C ATOM 566 CD PRO A 40 3.124 -4.972 4.335 1.00 0.00 C ATOM 0 HA PRO A 40 4.394 -7.543 5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.794 -4.952 5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.061 -6.429 4.589 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.955 -4.215 3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.526 -5.833 2.904 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.010 -3.986 4.786 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.365 -5.056 3.558 1.00 0.00 H new ATOM 574 N VAL A 41 3.438 -5.357 7.804 1.00 0.00 N ATOM 575 CA VAL A 41 3.490 -4.924 9.189 1.00 0.00 C ATOM 576 C VAL A 41 2.889 -6.012 10.082 1.00 0.00 C ATOM 577 O VAL A 41 3.599 -6.634 10.872 1.00 0.00 O ATOM 578 CB VAL A 41 2.791 -3.572 9.342 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.900 -3.057 10.778 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.350 -2.551 8.349 1.00 0.00 C ATOM 0 H VAL A 41 2.596 -5.076 7.301 1.00 0.00 H new ATOM 0 HA VAL A 41 4.523 -4.778 9.504 1.00 0.00 H new ATOM 0 HB VAL A 41 1.734 -3.714 9.117 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.395 -2.095 10.859 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.433 -3.770 11.457 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.951 -2.939 11.043 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.836 -1.598 8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.417 -2.415 8.528 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.196 -2.911 7.332 1.00 0.00 H new ATOM 590 N CYS A 42 1.588 -6.208 9.927 1.00 0.00 N ATOM 591 CA CYS A 42 0.884 -7.210 10.709 1.00 0.00 C ATOM 592 C CYS A 42 0.781 -8.487 9.873 1.00 0.00 C ATOM 593 O CYS A 42 0.985 -9.587 10.386 1.00 0.00 O ATOM 594 CB CYS A 42 -0.490 -6.711 11.161 1.00 0.00 C ATOM 595 SG CYS A 42 -1.645 -6.305 9.801 1.00 0.00 S ATOM 0 H CYS A 42 1.003 -5.690 9.271 1.00 0.00 H new ATOM 0 HA CYS A 42 1.440 -7.419 11.623 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.948 -7.473 11.792 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.353 -5.824 11.780 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.010 -5.655 8.872 1.00 0.00 H new ATOM 600 N GLY A 43 0.465 -8.299 8.601 1.00 0.00 N ATOM 601 CA GLY A 43 0.333 -9.423 7.689 1.00 0.00 C ATOM 602 C GLY A 43 -0.964 -9.326 6.884 1.00 0.00 C ATOM 603 O GLY A 43 -1.026 -9.781 5.742 1.00 0.00 O ATOM 0 H GLY A 43 0.296 -7.386 8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.186 -9.447 7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.347 -10.356 8.252 1.00 0.00 H new ATOM 607 N ALA A 44 -1.969 -8.731 7.510 1.00 0.00 N ATOM 608 CA ALA A 44 -3.261 -8.568 6.866 1.00 0.00 C ATOM 609 C ALA A 44 -3.073 -8.563 5.348 1.00 0.00 C ATOM 610 O ALA A 44 -2.163 -7.914 4.834 1.00 0.00 O ATOM 611 CB ALA A 44 -3.928 -7.289 7.375 1.00 0.00 C ATOM 0 H ALA A 44 -1.914 -8.356 8.457 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.920 -9.400 7.114 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.897 -7.167 6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.066 -7.356 8.454 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.296 -6.432 7.142 1.00 0.00 H new ATOM 617 N SER A 45 -3.947 -9.293 4.672 1.00 0.00 N ATOM 618 CA SER A 45 -3.889 -9.381 3.223 1.00 0.00 C ATOM 619 C SER A 45 -4.073 -7.993 2.607 1.00 0.00 C ATOM 620 O SER A 45 -4.094 -6.991 3.321 1.00 0.00 O ATOM 621 CB SER A 45 -4.949 -10.345 2.686 1.00 0.00 C ATOM 622 OG SER A 45 -6.261 -9.797 2.774 1.00 0.00 O ATOM 0 H SER A 45 -4.700 -9.830 5.102 1.00 0.00 H new ATOM 0 HA SER A 45 -2.910 -9.769 2.943 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.726 -10.587 1.647 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.908 -11.279 3.247 1.00 0.00 H new ATOM 0 HG SER A 45 -6.909 -10.441 2.420 1.00 0.00 H new ATOM 628 N LYS A 46 -4.201 -7.978 1.289 1.00 0.00 N ATOM 629 CA LYS A 46 -4.383 -6.729 0.569 1.00 0.00 C ATOM 630 C LYS A 46 -5.879 -6.446 0.415 1.00 0.00 C ATOM 631 O LYS A 46 -6.302 -5.836 -0.566 1.00 0.00 O ATOM 632 CB LYS A 46 -3.624 -6.760 -0.759 1.00 0.00 C ATOM 633 CG LYS A 46 -3.325 -5.344 -1.254 1.00 0.00 C ATOM 634 CD LYS A 46 -2.484 -5.375 -2.532 1.00 0.00 C ATOM 635 CE LYS A 46 -3.334 -5.778 -3.738 1.00 0.00 C ATOM 636 NZ LYS A 46 -3.542 -4.620 -4.636 1.00 0.00 N ATOM 0 H LYS A 46 -4.182 -8.811 0.700 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.958 -5.899 1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.691 -7.310 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.212 -7.293 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.260 -4.816 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.796 -4.789 -0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.043 -4.393 -2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.660 -6.078 -2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.843 -6.585 -4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.297 -6.161 -3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.558 -4.403 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.032 -3.794 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.182 -4.848 -5.585 1.00 0.00 H new ATOM 647 N ASP A 47 -6.639 -6.904 1.399 1.00 0.00 N ATOM 648 CA ASP A 47 -8.079 -6.709 1.386 1.00 0.00 C ATOM 649 C ASP A 47 -8.519 -6.105 2.720 1.00 0.00 C ATOM 650 O ASP A 47 -9.602 -6.411 3.217 1.00 0.00 O ATOM 651 CB ASP A 47 -8.814 -8.038 1.203 1.00 0.00 C ATOM 652 CG ASP A 47 -9.938 -8.018 0.165 1.00 0.00 C ATOM 653 OD1 ASP A 47 -9.587 -7.624 -1.012 1.00 0.00 O ATOM 654 OD2 ASP A 47 -11.091 -8.361 0.467 1.00 0.00 O ATOM 0 H ASP A 47 -6.285 -7.410 2.211 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.322 -6.046 0.555 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.089 -8.800 0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.232 -8.340 2.163 1.00 0.00 H new ATOM 659 N ALA A 48 -7.658 -5.257 3.263 1.00 0.00 N ATOM 660 CA ALA A 48 -7.945 -4.607 4.531 1.00 0.00 C ATOM 661 C ALA A 48 -7.742 -3.098 4.383 1.00 0.00 C ATOM 662 O ALA A 48 -8.565 -2.309 4.847 1.00 0.00 O ATOM 663 CB ALA A 48 -7.061 -5.209 5.625 1.00 0.00 C ATOM 0 H ALA A 48 -6.761 -5.005 2.848 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.982 -4.774 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.276 -4.722 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.264 -6.277 5.710 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.012 -5.058 5.369 1.00 0.00 H new ATOM 669 N PHE A 49 -6.644 -2.741 3.734 1.00 0.00 N ATOM 670 CA PHE A 49 -6.323 -1.341 3.519 1.00 0.00 C ATOM 671 C PHE A 49 -7.497 -0.602 2.873 1.00 0.00 C ATOM 672 O PHE A 49 -8.291 -1.203 2.150 1.00 0.00 O ATOM 673 CB PHE A 49 -5.124 -1.297 2.570 1.00 0.00 C ATOM 674 CG PHE A 49 -3.796 -1.681 3.226 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.031 -0.727 3.821 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.382 -2.976 3.214 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.799 -1.083 4.430 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.149 -3.332 3.823 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.384 -2.378 4.418 1.00 0.00 C ATOM 0 H PHE A 49 -5.965 -3.398 3.350 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.105 -0.859 4.472 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.312 -1.969 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.037 -0.292 2.158 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.361 0.301 3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.990 -3.733 2.742 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.191 -0.326 4.903 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.819 -4.360 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.447 -2.649 4.881 1.00 0.00 H new ATOM 689 N GLU A 50 -7.570 0.690 3.157 1.00 0.00 N ATOM 690 CA GLU A 50 -8.634 1.517 2.613 1.00 0.00 C ATOM 691 C GLU A 50 -8.244 2.995 2.678 1.00 0.00 C ATOM 692 O GLU A 50 -7.651 3.441 3.659 1.00 0.00 O ATOM 693 CB GLU A 50 -9.953 1.265 3.345 1.00 0.00 C ATOM 694 CG GLU A 50 -10.912 2.444 3.169 1.00 0.00 C ATOM 695 CD GLU A 50 -10.814 3.411 4.351 1.00 0.00 C ATOM 696 OE1 GLU A 50 -9.716 3.628 4.885 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.930 3.948 4.710 1.00 0.00 O ATOM 0 H GLU A 50 -6.910 1.185 3.757 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.780 1.246 1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.416 0.355 2.964 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.759 1.104 4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.680 2.971 2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.934 2.076 3.079 1.00 0.00 H new ATOM 704 N LYS A 51 -8.593 3.713 1.622 1.00 0.00 N ATOM 705 CA LYS A 51 -8.287 5.132 1.547 1.00 0.00 C ATOM 706 C LYS A 51 -8.519 5.772 2.917 1.00 0.00 C ATOM 707 O LYS A 51 -9.659 6.034 3.299 1.00 0.00 O ATOM 708 CB LYS A 51 -9.080 5.792 0.417 1.00 0.00 C ATOM 709 CG LYS A 51 -10.586 5.671 0.660 1.00 0.00 C ATOM 710 CD LYS A 51 -11.287 5.039 -0.544 1.00 0.00 C ATOM 711 CE LYS A 51 -11.759 3.620 -0.221 1.00 0.00 C ATOM 712 NZ LYS A 51 -12.923 3.656 0.692 1.00 0.00 N ATOM 0 H LYS A 51 -9.085 3.339 0.810 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.237 5.283 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.804 6.844 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.823 5.325 -0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.767 5.067 1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -11.007 6.658 0.854 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -12.140 5.652 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.606 5.015 -1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.027 3.101 -1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.947 3.056 0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.952 2.780 1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.838 4.472 1.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.798 3.741 0.136 1.00 0.00 H new ATOM 723 N GLN A 52 -7.420 6.005 3.619 1.00 0.00 N ATOM 724 CA GLN A 52 -7.489 6.610 4.939 1.00 0.00 C ATOM 725 C GLN A 52 -6.258 7.483 5.188 1.00 0.00 C ATOM 726 O GLN A 52 -6.383 8.678 5.453 1.00 0.00 O ATOM 727 CB GLN A 52 -7.633 5.542 6.024 1.00 0.00 C ATOM 728 CG GLN A 52 -8.965 5.685 6.762 1.00 0.00 C ATOM 729 CD GLN A 52 -8.777 6.405 8.099 1.00 0.00 C ATOM 730 OE1 GLN A 52 -8.406 5.818 9.103 1.00 0.00 O ATOM 731 NE2 GLN A 52 -9.052 7.705 8.058 1.00 0.00 N ATOM 732 OXT GLN A 52 -5.142 6.926 5.108 1.00 0.00 O ATOM 0 H GLN A 52 -6.477 5.786 3.299 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.374 7.245 4.981 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.567 4.551 5.575 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.810 5.626 6.733 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.670 6.239 6.143 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.397 4.699 6.933 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.358 8.134 7.185 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.957 8.273 8.900 1.00 0.00 H new TER 741 GLN A 52