USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 241 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 6 GLN : amide:sc= 0.223 X(o=0.22,f=-0.033) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.24 X(o=-0.24,f=-0.11) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.973 -4.293 -7.605 1.00 0.00 N ATOM 52 CA LEU A 4 9.152 -3.083 -7.359 1.00 0.00 C ATOM 53 C LEU A 4 9.264 -2.622 -5.870 1.00 0.00 C ATOM 54 O LEU A 4 9.098 -3.469 -4.983 1.00 0.00 O ATOM 55 CB LEU A 4 7.674 -3.412 -7.694 1.00 0.00 C ATOM 56 CG LEU A 4 7.341 -3.801 -9.162 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.845 -4.118 -9.265 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.725 -2.733 -10.206 1.00 0.00 C ATOM 0 HA LEU A 4 9.515 -2.272 -7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.357 -4.231 -7.049 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.068 -2.545 -7.430 1.00 0.00 H new ATOM 0 HG LEU A 4 7.949 -4.674 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.601 -4.392 -10.291 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.602 -4.947 -8.600 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.266 -3.240 -8.977 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.458 -3.086 -11.202 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.190 -1.807 -9.993 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.799 -2.550 -10.161 1.00 0.00 H new ATOM 70 N PRO A 5 9.433 -1.305 -5.536 1.00 0.00 N ATOM 71 CA PRO A 5 9.204 -0.769 -4.161 1.00 0.00 C ATOM 72 C PRO A 5 7.803 -1.066 -3.541 1.00 0.00 C ATOM 73 O PRO A 5 6.908 -1.561 -4.226 1.00 0.00 O ATOM 74 CB PRO A 5 9.418 0.750 -4.366 1.00 0.00 C ATOM 75 CG PRO A 5 10.326 0.880 -5.586 1.00 0.00 C ATOM 76 CD PRO A 5 9.877 -0.267 -6.488 1.00 0.00 C ATOM 0 HA PRO A 5 9.870 -1.244 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.469 1.260 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.877 1.203 -3.487 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.205 1.846 -6.075 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.378 0.789 -5.315 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.069 0.039 -7.153 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.692 -0.623 -7.119 1.00 0.00 H new ATOM 84 N GLN A 6 7.612 -0.748 -2.251 1.00 0.00 N ATOM 85 CA GLN A 6 6.286 -0.813 -1.586 1.00 0.00 C ATOM 86 C GLN A 6 5.568 0.560 -1.720 1.00 0.00 C ATOM 87 O GLN A 6 6.164 1.631 -1.559 1.00 0.00 O ATOM 88 CB GLN A 6 6.486 -1.252 -0.112 1.00 0.00 C ATOM 89 CG GLN A 6 5.212 -1.636 0.677 1.00 0.00 C ATOM 90 CD GLN A 6 4.504 -2.927 0.218 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.126 -3.947 -0.079 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.184 -2.923 0.180 1.00 0.00 N ATOM 0 H GLN A 6 8.364 -0.439 -1.635 1.00 0.00 H new ATOM 0 HA GLN A 6 5.643 -1.552 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.164 -2.105 -0.100 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.984 -0.442 0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.477 -1.743 1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.503 -0.811 0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.669 -2.078 0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.679 -3.765 -0.096 1.00 0.00 H new ATOM 101 N CYS A 7 4.260 0.484 -2.010 1.00 0.00 N ATOM 102 CA CYS A 7 3.402 1.677 -2.240 1.00 0.00 C ATOM 103 C CYS A 7 3.186 2.529 -0.951 1.00 0.00 C ATOM 104 O CYS A 7 3.160 2.010 0.171 1.00 0.00 O ATOM 105 CB CYS A 7 2.027 1.235 -2.793 1.00 0.00 C ATOM 106 SG CYS A 7 2.097 0.537 -4.456 1.00 0.00 S ATOM 0 H CYS A 7 3.759 -0.401 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 7 3.924 2.305 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.595 0.496 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.355 2.094 -2.798 1.00 0.00 H new ATOM 111 N GLN A 8 3.015 3.845 -1.155 1.00 0.00 N ATOM 112 CA GLN A 8 2.785 4.833 -0.063 1.00 0.00 C ATOM 113 C GLN A 8 1.350 5.440 -0.146 1.00 0.00 C ATOM 114 O GLN A 8 0.606 5.343 0.835 1.00 0.00 O ATOM 115 CB GLN A 8 3.890 5.931 -0.076 1.00 0.00 C ATOM 116 CG GLN A 8 5.350 5.461 0.151 1.00 0.00 C ATOM 117 CD GLN A 8 5.626 4.828 1.528 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.614 5.502 2.558 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.886 3.532 1.582 1.00 0.00 N ATOM 0 H GLN A 8 3.031 4.266 -2.084 1.00 0.00 H new ATOM 0 HA GLN A 8 2.852 4.314 0.893 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.845 6.446 -1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.647 6.666 0.692 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.607 4.737 -0.622 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.015 6.315 0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.895 2.978 0.726 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.078 3.087 2.480 1.00 0.00 H new ATOM 128 N GLY A 9 0.963 6.053 -1.283 1.00 0.00 N ATOM 129 CA GLY A 9 -0.396 6.603 -1.476 1.00 0.00 C ATOM 130 C GLY A 9 -0.421 7.548 -2.681 1.00 0.00 C ATOM 131 O GLY A 9 0.011 8.700 -2.578 1.00 0.00 O ATOM 0 H GLY A 9 1.577 6.181 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.106 5.790 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.710 7.138 -0.579 1.00 0.00 H new ATOM 135 N ASP A 10 -0.911 7.026 -3.822 1.00 0.00 N ATOM 136 CA ASP A 10 -0.866 7.699 -5.158 1.00 0.00 C ATOM 137 C ASP A 10 0.613 7.973 -5.588 1.00 0.00 C ATOM 138 O ASP A 10 1.157 9.056 -5.343 1.00 0.00 O ATOM 139 CB ASP A 10 -1.807 8.942 -5.204 1.00 0.00 C ATOM 140 CG ASP A 10 -2.080 9.482 -6.615 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.252 10.262 -7.135 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.122 9.126 -7.209 1.00 0.00 O ATOM 0 H ASP A 10 -1.359 6.110 -3.854 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.268 7.026 -5.916 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.757 8.680 -4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.367 9.738 -4.603 1.00 0.00 H new ATOM 147 N ASP A 11 1.267 6.948 -6.159 1.00 0.00 N ATOM 148 CA ASP A 11 2.751 6.872 -6.220 1.00 0.00 C ATOM 149 C ASP A 11 3.356 7.530 -7.494 1.00 0.00 C ATOM 150 O ASP A 11 2.692 7.716 -8.518 1.00 0.00 O ATOM 151 CB ASP A 11 3.147 5.369 -6.121 1.00 0.00 C ATOM 152 CG ASP A 11 3.029 4.786 -4.705 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.937 4.299 -4.337 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.030 4.825 -3.955 1.00 0.00 O ATOM 0 H ASP A 11 0.795 6.153 -6.589 1.00 0.00 H new ATOM 0 HA ASP A 11 3.164 7.444 -5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.514 4.792 -6.795 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.174 5.250 -6.468 1.00 0.00 H new ATOM 159 N GLN A 12 4.661 7.846 -7.399 1.00 0.00 N ATOM 160 CA GLN A 12 5.502 8.240 -8.568 1.00 0.00 C ATOM 161 C GLN A 12 6.017 7.020 -9.403 1.00 0.00 C ATOM 162 O GLN A 12 5.999 7.103 -10.634 1.00 0.00 O ATOM 163 CB GLN A 12 6.702 9.112 -8.101 1.00 0.00 C ATOM 164 CG GLN A 12 6.321 10.505 -7.546 1.00 0.00 C ATOM 165 CD GLN A 12 7.543 11.362 -7.179 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.143 12.019 -8.028 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.942 11.380 -5.916 1.00 0.00 N ATOM 0 H GLN A 12 5.171 7.838 -6.516 1.00 0.00 H new ATOM 0 HA GLN A 12 4.857 8.819 -9.228 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.249 8.568 -7.331 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.383 9.246 -8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.723 11.034 -8.288 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.695 10.379 -6.663 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.441 10.834 -5.215 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.750 11.940 -5.644 1.00 0.00 H new ATOM 176 N GLU A 13 6.464 5.916 -8.762 1.00 0.00 N ATOM 177 CA GLU A 13 6.912 4.675 -9.459 1.00 0.00 C ATOM 178 C GLU A 13 5.807 3.569 -9.419 1.00 0.00 C ATOM 179 O GLU A 13 4.832 3.633 -8.659 1.00 0.00 O ATOM 180 CB GLU A 13 8.218 4.149 -8.789 1.00 0.00 C ATOM 181 CG GLU A 13 9.451 5.076 -8.874 1.00 0.00 C ATOM 182 CD GLU A 13 10.686 4.459 -8.213 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.886 4.663 -6.995 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.460 3.762 -8.906 1.00 0.00 O ATOM 0 H GLU A 13 6.527 5.854 -7.746 1.00 0.00 H new ATOM 0 HA GLU A 13 7.104 4.916 -10.505 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.008 3.954 -7.737 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.476 3.193 -9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.670 5.291 -9.920 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.222 6.028 -8.394 1.00 0.00 H new ATOM 191 N LYS A 14 6.018 2.504 -10.222 1.00 0.00 N ATOM 192 CA LYS A 14 5.247 1.235 -10.113 1.00 0.00 C ATOM 193 C LYS A 14 5.688 0.472 -8.824 1.00 0.00 C ATOM 194 O LYS A 14 6.886 0.315 -8.561 1.00 0.00 O ATOM 195 CB LYS A 14 5.459 0.398 -11.406 1.00 0.00 C ATOM 196 CG LYS A 14 4.563 -0.858 -11.499 1.00 0.00 C ATOM 197 CD LYS A 14 4.739 -1.665 -12.797 1.00 0.00 C ATOM 198 CE LYS A 14 3.810 -2.893 -12.837 1.00 0.00 C ATOM 199 NZ LYS A 14 3.996 -3.677 -14.070 1.00 0.00 N ATOM 0 H LYS A 14 6.721 2.493 -10.961 1.00 0.00 H new ATOM 0 HA LYS A 14 4.179 1.434 -10.023 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.268 1.032 -12.272 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.503 0.091 -11.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.777 -1.507 -10.650 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.520 -0.553 -11.413 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.532 -1.024 -13.654 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.776 -1.990 -12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.005 -3.525 -11.971 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.772 -2.567 -12.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.354 -4.495 -14.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.786 -3.081 -14.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.980 -4.009 -14.125 1.00 0.00 H new ATOM 213 N CYS A 15 4.705 0.059 -8.005 1.00 0.00 N ATOM 214 CA CYS A 15 4.955 -0.418 -6.622 1.00 0.00 C ATOM 215 C CYS A 15 3.936 -1.523 -6.206 1.00 0.00 C ATOM 216 O CYS A 15 2.898 -1.749 -6.838 1.00 0.00 O ATOM 217 CB CYS A 15 4.917 0.809 -5.670 1.00 0.00 C ATOM 218 SG CYS A 15 3.291 1.585 -5.665 1.00 0.00 S ATOM 0 H CYS A 15 3.721 0.044 -8.274 1.00 0.00 H new ATOM 0 HA CYS A 15 5.938 -0.886 -6.561 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.175 0.495 -4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.668 1.536 -5.980 1.00 0.00 H new ATOM 223 N LEU A 16 4.253 -2.196 -5.087 1.00 0.00 N ATOM 224 CA LEU A 16 3.415 -3.266 -4.487 1.00 0.00 C ATOM 225 C LEU A 16 2.255 -2.643 -3.664 1.00 0.00 C ATOM 226 O LEU A 16 2.486 -1.982 -2.647 1.00 0.00 O ATOM 227 CB LEU A 16 4.292 -4.135 -3.538 1.00 0.00 C ATOM 228 CG LEU A 16 5.372 -5.041 -4.184 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.359 -5.530 -3.104 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.750 -6.234 -4.935 1.00 0.00 C ATOM 0 H LEU A 16 5.108 -2.015 -4.561 1.00 0.00 H new ATOM 0 HA LEU A 16 3.001 -3.879 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.791 -3.466 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.626 -4.771 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 16 5.912 -4.447 -4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.115 -6.166 -3.564 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.842 -4.672 -2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.818 -6.098 -2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.542 -6.842 -5.372 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.170 -6.840 -4.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.097 -5.865 -5.726 1.00 0.00 H new ATOM 242 N CYS A 17 1.010 -2.875 -4.107 1.00 0.00 N ATOM 243 CA CYS A 17 -0.208 -2.389 -3.414 1.00 0.00 C ATOM 244 C CYS A 17 -0.723 -3.529 -2.497 1.00 0.00 C ATOM 245 O CYS A 17 -1.424 -4.437 -2.955 1.00 0.00 O ATOM 246 CB CYS A 17 -1.231 -1.934 -4.480 1.00 0.00 C ATOM 247 SG CYS A 17 -2.326 -0.706 -3.764 1.00 0.00 S ATOM 0 H CYS A 17 0.812 -3.405 -4.956 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.014 -1.525 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.713 -1.517 -5.343 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.807 -2.788 -4.836 1.00 0.00 H new ATOM 252 N ASN A 18 -0.275 -3.510 -1.220 1.00 0.00 N ATOM 253 CA ASN A 18 -0.351 -4.660 -0.270 1.00 0.00 C ATOM 254 C ASN A 18 0.698 -5.742 -0.681 1.00 0.00 C ATOM 255 O ASN A 18 1.826 -5.730 -0.180 1.00 0.00 O ATOM 256 CB ASN A 18 -1.810 -5.150 0.006 1.00 0.00 C ATOM 257 CG ASN A 18 -1.954 -6.105 1.206 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.498 -5.829 2.315 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.607 -7.239 1.017 1.00 0.00 N ATOM 0 H ASN A 18 0.158 -2.684 -0.807 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.060 -4.334 0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.445 -4.280 0.174 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.185 -5.651 -0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.735 -7.889 1.792 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.983 -7.463 0.096 1.00 0.00 H new ATOM 266 N LYS A 19 0.333 -6.629 -1.621 1.00 0.00 N ATOM 267 CA LYS A 19 1.304 -7.478 -2.372 1.00 0.00 C ATOM 268 C LYS A 19 0.858 -7.679 -3.861 1.00 0.00 C ATOM 269 O LYS A 19 0.831 -8.807 -4.365 1.00 0.00 O ATOM 270 CB LYS A 19 1.577 -8.803 -1.593 1.00 0.00 C ATOM 271 CG LYS A 19 0.365 -9.737 -1.336 1.00 0.00 C ATOM 272 CD LYS A 19 0.669 -10.968 -0.458 1.00 0.00 C ATOM 273 CE LYS A 19 1.538 -12.040 -1.145 1.00 0.00 C ATOM 274 NZ LYS A 19 1.752 -13.204 -0.267 1.00 0.00 N ATOM 0 H LYS A 19 -0.638 -6.786 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 19 2.263 -6.963 -2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.329 -9.369 -2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.014 -8.544 -0.629 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.428 -9.158 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.021 -10.080 -2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.173 -10.636 0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.273 -11.423 -0.152 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.057 -12.363 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.500 -11.609 -1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.340 -13.906 -0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.232 -12.899 0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.834 -13.630 -0.025 1.00 0.00 H new ATOM 288 N ASP A 20 0.533 -6.578 -4.574 1.00 0.00 N ATOM 289 CA ASP A 20 -0.058 -6.632 -5.939 1.00 0.00 C ATOM 290 C ASP A 20 0.645 -5.563 -6.813 1.00 0.00 C ATOM 291 O ASP A 20 0.538 -4.364 -6.541 1.00 0.00 O ATOM 292 CB ASP A 20 -1.588 -6.356 -5.893 1.00 0.00 C ATOM 293 CG ASP A 20 -2.428 -7.427 -5.181 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.780 -8.445 -5.818 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.730 -7.255 -3.979 1.00 0.00 O ATOM 0 H ASP A 20 0.670 -5.629 -4.226 1.00 0.00 H new ATOM 0 HA ASP A 20 0.088 -7.627 -6.360 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.753 -5.400 -5.397 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.953 -6.252 -6.915 1.00 0.00 H new ATOM 300 N GLU A 21 1.326 -5.988 -7.894 1.00 0.00 N ATOM 301 CA GLU A 21 2.047 -5.072 -8.820 1.00 0.00 C ATOM 302 C GLU A 21 1.087 -4.079 -9.549 1.00 0.00 C ATOM 303 O GLU A 21 0.157 -4.493 -10.248 1.00 0.00 O ATOM 304 CB GLU A 21 2.908 -5.912 -9.803 1.00 0.00 C ATOM 305 CG GLU A 21 2.207 -6.926 -10.739 1.00 0.00 C ATOM 306 CD GLU A 21 3.203 -7.665 -11.637 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.545 -7.142 -12.720 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.654 -8.770 -11.261 1.00 0.00 O ATOM 0 H GLU A 21 1.396 -6.971 -8.156 1.00 0.00 H new ATOM 0 HA GLU A 21 2.713 -4.436 -8.236 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.464 -5.216 -10.430 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.640 -6.462 -9.211 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.654 -7.649 -10.140 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.479 -6.403 -11.359 1.00 0.00 H new ATOM 315 N CYS A 22 1.287 -2.773 -9.292 1.00 0.00 N ATOM 316 CA CYS A 22 0.262 -1.733 -9.557 1.00 0.00 C ATOM 317 C CYS A 22 0.922 -0.460 -10.170 1.00 0.00 C ATOM 318 O CYS A 22 1.813 0.094 -9.514 1.00 0.00 O ATOM 319 CB CYS A 22 -0.466 -1.382 -8.244 1.00 0.00 C ATOM 320 SG CYS A 22 -1.944 -0.431 -8.619 1.00 0.00 S ATOM 0 H CYS A 22 2.154 -2.406 -8.898 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.461 -2.120 -10.275 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.732 -2.293 -7.708 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.193 -0.809 -7.592 1.00 0.00 H new ATOM 325 N PRO A 23 0.517 0.074 -11.364 1.00 0.00 N ATOM 326 CA PRO A 23 1.091 1.323 -11.941 1.00 0.00 C ATOM 327 C PRO A 23 0.990 2.620 -11.061 1.00 0.00 C ATOM 328 O PRO A 23 0.127 2.662 -10.176 1.00 0.00 O ATOM 329 CB PRO A 23 0.308 1.474 -13.262 1.00 0.00 C ATOM 330 CG PRO A 23 -0.129 0.060 -13.632 1.00 0.00 C ATOM 331 CD PRO A 23 -0.432 -0.587 -12.283 1.00 0.00 C ATOM 0 HA PRO A 23 2.172 1.226 -12.044 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.552 2.132 -13.137 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.932 1.910 -14.042 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.006 0.068 -14.279 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.656 -0.475 -14.166 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.466 -0.420 -11.981 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.278 -1.666 -12.311 1.00 0.00 H new ATOM 339 N PRO A 24 1.816 3.691 -11.267 1.00 0.00 N ATOM 340 CA PRO A 24 1.792 4.913 -10.419 1.00 0.00 C ATOM 341 C PRO A 24 0.466 5.723 -10.493 1.00 0.00 C ATOM 342 O PRO A 24 -0.032 6.020 -11.585 1.00 0.00 O ATOM 343 CB PRO A 24 3.002 5.712 -10.937 1.00 0.00 C ATOM 344 CG PRO A 24 3.330 5.175 -12.328 1.00 0.00 C ATOM 345 CD PRO A 24 2.890 3.716 -12.281 1.00 0.00 C ATOM 0 HA PRO A 24 1.848 4.670 -9.358 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.772 6.777 -10.979 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.855 5.597 -10.268 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.798 5.726 -13.103 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.394 5.263 -12.548 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.528 3.378 -13.252 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.715 3.060 -12.003 1.00 0.00 H new ATOM 353 N GLY A 25 -0.098 6.035 -9.314 1.00 0.00 N ATOM 354 CA GLY A 25 -1.447 6.642 -9.207 1.00 0.00 C ATOM 355 C GLY A 25 -2.549 5.683 -8.704 1.00 0.00 C ATOM 356 O GLY A 25 -3.247 6.000 -7.737 1.00 0.00 O ATOM 0 H GLY A 25 0.357 5.878 -8.415 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.393 7.497 -8.533 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.737 7.025 -10.185 1.00 0.00 H new ATOM 360 N GLN A 26 -2.713 4.531 -9.383 1.00 0.00 N ATOM 361 CA GLN A 26 -3.812 3.554 -9.122 1.00 0.00 C ATOM 362 C GLN A 26 -3.814 2.808 -7.745 1.00 0.00 C ATOM 363 O GLN A 26 -4.865 2.260 -7.401 1.00 0.00 O ATOM 364 CB GLN A 26 -3.825 2.529 -10.298 1.00 0.00 C ATOM 365 CG GLN A 26 -4.256 3.126 -11.664 1.00 0.00 C ATOM 366 CD GLN A 26 -4.461 2.109 -12.799 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.576 1.888 -13.269 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.403 1.491 -13.292 1.00 0.00 N ATOM 0 H GLN A 26 -2.088 4.241 -10.135 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.720 4.153 -9.060 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.828 2.100 -10.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.499 1.711 -10.044 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.186 3.677 -11.522 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.502 3.848 -11.979 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.478 1.674 -12.903 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.511 0.831 -14.062 1.00 0.00 H new ATOM 377 N CYS A 27 -2.722 2.787 -6.945 1.00 0.00 N ATOM 378 CA CYS A 27 -2.717 2.138 -5.606 1.00 0.00 C ATOM 379 C CYS A 27 -3.473 2.994 -4.548 1.00 0.00 C ATOM 380 O CYS A 27 -3.048 4.099 -4.192 1.00 0.00 O ATOM 381 CB CYS A 27 -1.269 1.868 -5.159 1.00 0.00 C ATOM 382 SG CYS A 27 -1.278 0.986 -3.583 1.00 0.00 S ATOM 0 H CYS A 27 -1.831 3.212 -7.201 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.246 1.189 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.748 1.279 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.727 2.808 -5.058 1.00 0.00 H new ATOM 387 N ARG A 28 -4.604 2.447 -4.074 1.00 0.00 N ATOM 388 CA ARG A 28 -5.529 3.131 -3.133 1.00 0.00 C ATOM 389 C ARG A 28 -5.432 2.501 -1.718 1.00 0.00 C ATOM 390 O ARG A 28 -5.170 1.304 -1.569 1.00 0.00 O ATOM 391 CB ARG A 28 -6.982 3.007 -3.667 1.00 0.00 C ATOM 392 CG ARG A 28 -7.287 3.612 -5.054 1.00 0.00 C ATOM 393 CD ARG A 28 -6.951 5.106 -5.217 1.00 0.00 C ATOM 394 NE ARG A 28 -7.241 5.526 -6.605 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.729 6.621 -7.199 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.939 7.500 -6.585 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.029 6.839 -8.466 1.00 0.00 N ATOM 0 H ARG A 28 -4.912 1.509 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.250 4.182 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.239 1.948 -3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.648 3.476 -2.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.733 3.049 -5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.347 3.471 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.537 5.700 -4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.901 5.281 -4.984 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.875 4.944 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.688 7.363 -5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.585 8.310 -7.094 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.633 6.187 -8.967 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.657 7.660 -8.944 1.00 0.00 H new ATOM 411 N PHE A 29 -5.645 3.332 -0.681 1.00 0.00 N ATOM 412 CA PHE A 29 -5.390 2.946 0.734 1.00 0.00 C ATOM 413 C PHE A 29 -6.707 3.156 1.552 1.00 0.00 C ATOM 414 O PHE A 29 -6.915 4.269 2.049 1.00 0.00 O ATOM 415 CB PHE A 29 -4.181 3.762 1.294 1.00 0.00 C ATOM 416 CG PHE A 29 -2.792 3.254 0.854 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.324 3.482 -0.446 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.999 2.522 1.745 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.111 2.945 -0.862 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.778 1.996 1.330 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.344 2.197 0.025 1.00 0.00 C ATOM 0 H PHE A 29 -5.996 4.284 -0.790 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.115 1.894 0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.287 4.801 0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.227 3.750 2.383 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.909 4.079 -1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.335 2.364 2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.765 3.108 -1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.169 1.433 2.021 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.593 1.771 -0.302 1.00 0.00 H new ATOM 431 N PRO A 30 -7.608 2.142 1.745 1.00 0.00 N ATOM 432 CA PRO A 30 -8.844 2.299 2.558 1.00 0.00 C ATOM 433 C PRO A 30 -8.593 2.187 4.096 1.00 0.00 C ATOM 434 O PRO A 30 -7.674 1.503 4.559 1.00 0.00 O ATOM 435 CB PRO A 30 -9.737 1.176 2.000 1.00 0.00 C ATOM 436 CG PRO A 30 -8.771 0.079 1.556 1.00 0.00 C ATOM 437 CD PRO A 30 -7.542 0.837 1.057 1.00 0.00 C ATOM 0 HA PRO A 30 -9.293 3.289 2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.428 0.809 2.759 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.340 1.531 1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.519 -0.587 2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.204 -0.538 0.769 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.622 0.306 1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.563 0.958 -0.026 1.00 0.00 H new ATOM 445 N ARG A 31 -9.443 2.883 4.869 1.00 0.00 N ATOM 446 CA ARG A 31 -9.242 3.099 6.328 1.00 0.00 C ATOM 447 C ARG A 31 -9.669 1.864 7.199 1.00 0.00 C ATOM 448 O ARG A 31 -10.189 0.856 6.701 1.00 0.00 O ATOM 449 CB ARG A 31 -10.006 4.421 6.668 1.00 0.00 C ATOM 450 CG ARG A 31 -9.481 5.212 7.891 1.00 0.00 C ATOM 451 CD ARG A 31 -10.197 6.557 8.147 1.00 0.00 C ATOM 452 NE ARG A 31 -9.925 7.600 7.122 1.00 0.00 N ATOM 453 CZ ARG A 31 -8.892 8.468 7.155 1.00 0.00 C ATOM 454 NH1 ARG A 31 -7.971 8.496 8.116 1.00 0.00 N ATOM 455 NH2 ARG A 31 -8.786 9.342 6.171 1.00 0.00 N ATOM 0 H ARG A 31 -10.293 3.316 4.508 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.185 3.201 6.574 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.970 5.073 5.795 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.054 4.178 6.840 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.580 4.588 8.779 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.417 5.403 7.753 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.272 6.380 8.192 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.895 6.936 9.123 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.569 7.664 6.333 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.021 7.833 8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.215 9.180 8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.473 9.347 5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.017 10.012 6.165 1.00 0.00 H new ATOM 469 N GLY A 32 -9.406 1.950 8.517 1.00 0.00 N ATOM 470 CA GLY A 32 -9.906 0.974 9.512 1.00 0.00 C ATOM 471 C GLY A 32 -9.113 -0.345 9.530 1.00 0.00 C ATOM 472 O GLY A 32 -7.933 -0.358 9.896 1.00 0.00 O ATOM 0 H GLY A 32 -8.842 2.696 8.924 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.867 1.426 10.503 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.953 0.756 9.301 1.00 0.00 H new ATOM 476 N ASP A 33 -9.778 -1.432 9.108 1.00 0.00 N ATOM 477 CA ASP A 33 -9.104 -2.723 8.809 1.00 0.00 C ATOM 478 C ASP A 33 -9.507 -3.154 7.366 1.00 0.00 C ATOM 479 O ASP A 33 -10.286 -4.093 7.168 1.00 0.00 O ATOM 480 CB ASP A 33 -9.453 -3.744 9.929 1.00 0.00 C ATOM 481 CG ASP A 33 -8.656 -5.055 9.867 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.493 -5.078 10.327 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.189 -6.064 9.355 1.00 0.00 O ATOM 0 H ASP A 33 -10.787 -1.450 8.963 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.017 -2.648 8.814 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.281 -3.274 10.898 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.516 -3.977 9.872 1.00 0.00 H new ATOM 488 N ALA A 34 -8.941 -2.453 6.364 1.00 0.00 N ATOM 489 CA ALA A 34 -9.119 -2.775 4.930 1.00 0.00 C ATOM 490 C ALA A 34 -7.751 -2.595 4.221 1.00 0.00 C ATOM 491 O ALA A 34 -7.057 -1.583 4.383 1.00 0.00 O ATOM 492 CB ALA A 34 -10.202 -1.870 4.319 1.00 0.00 C ATOM 0 H ALA A 34 -8.344 -1.642 6.525 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.452 -3.805 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.327 -2.113 3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.145 -2.028 4.842 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.902 -0.827 4.418 1.00 0.00 H new ATOM 498 N ASP A 35 -7.377 -3.612 3.431 1.00 0.00 N ATOM 499 CA ASP A 35 -6.017 -3.724 2.832 1.00 0.00 C ATOM 500 C ASP A 35 -5.857 -2.869 1.525 1.00 0.00 C ATOM 501 O ASP A 35 -6.831 -2.768 0.768 1.00 0.00 O ATOM 502 CB ASP A 35 -5.676 -5.206 2.514 1.00 0.00 C ATOM 503 CG ASP A 35 -5.465 -6.105 3.742 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.321 -6.187 4.241 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.442 -6.729 4.210 1.00 0.00 O ATOM 0 H ASP A 35 -7.998 -4.383 3.183 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.324 -3.332 3.577 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.480 -5.626 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.773 -5.232 1.905 1.00 0.00 H new ATOM 510 N PRO A 36 -4.661 -2.290 1.185 1.00 0.00 N ATOM 511 CA PRO A 36 -4.449 -1.518 -0.070 1.00 0.00 C ATOM 512 C PRO A 36 -4.707 -2.297 -1.393 1.00 0.00 C ATOM 513 O PRO A 36 -4.132 -3.367 -1.619 1.00 0.00 O ATOM 514 CB PRO A 36 -2.986 -1.046 0.036 1.00 0.00 C ATOM 515 CG PRO A 36 -2.670 -1.059 1.529 1.00 0.00 C ATOM 516 CD PRO A 36 -3.502 -2.205 2.098 1.00 0.00 C ATOM 0 HA PRO A 36 -5.177 -0.709 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.317 -1.708 -0.514 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.863 -0.048 -0.384 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.606 -1.218 1.706 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.933 -0.110 1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.938 -3.138 2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.814 -2.002 3.122 1.00 0.00 H new ATOM 524 N TYR A 37 -5.597 -1.747 -2.235 1.00 0.00 N ATOM 525 CA TYR A 37 -6.044 -2.397 -3.498 1.00 0.00 C ATOM 526 C TYR A 37 -5.535 -1.604 -4.733 1.00 0.00 C ATOM 527 O TYR A 37 -5.525 -0.368 -4.739 1.00 0.00 O ATOM 528 CB TYR A 37 -7.595 -2.569 -3.502 1.00 0.00 C ATOM 529 CG TYR A 37 -8.470 -1.296 -3.503 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.839 -0.691 -4.710 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.867 -0.713 -2.296 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.584 0.485 -4.708 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.615 0.460 -2.293 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.978 1.057 -3.499 1.00 0.00 C ATOM 535 OH TYR A 37 -10.684 2.232 -3.496 1.00 0.00 O ATOM 0 H TYR A 37 -6.032 -0.840 -2.068 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.608 -3.394 -3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.863 -3.158 -4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.867 -3.159 -2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.544 -1.139 -5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.591 -1.176 -1.360 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.857 0.954 -5.642 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.914 0.908 -1.357 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.881 2.493 -2.572 1.00 0.00 H new ATOM 545 N CYS A 38 -5.193 -2.334 -5.809 1.00 0.00 N ATOM 546 CA CYS A 38 -4.888 -1.720 -7.125 1.00 0.00 C ATOM 547 C CYS A 38 -6.208 -1.477 -7.907 1.00 0.00 C ATOM 548 O CYS A 38 -6.944 -2.420 -8.221 1.00 0.00 O ATOM 549 CB CYS A 38 -3.921 -2.630 -7.903 1.00 0.00 C ATOM 550 SG CYS A 38 -3.282 -1.730 -9.323 1.00 0.00 S ATOM 0 H CYS A 38 -5.119 -3.351 -5.799 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.402 -0.754 -6.986 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.101 -2.946 -7.258 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.436 -3.533 -8.231 1.00 0.00 H new ATOM 555 N GLU A 39 -6.500 -0.197 -8.195 1.00 0.00 N ATOM 556 CA GLU A 39 -7.774 0.227 -8.827 1.00 0.00 C ATOM 557 C GLU A 39 -7.693 0.028 -10.359 1.00 0.00 C ATOM 558 O GLU A 39 -6.972 0.786 -11.045 1.00 0.00 O ATOM 559 CB GLU A 39 -8.059 1.695 -8.408 1.00 0.00 C ATOM 560 CG GLU A 39 -9.433 2.242 -8.846 1.00 0.00 C ATOM 561 CD GLU A 39 -9.661 3.690 -8.409 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.080 3.917 -7.253 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.417 4.611 -9.220 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.355 -0.899 -10.877 1.00 0.00 O ATOM 0 H GLU A 39 -5.864 0.576 -7.999 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.611 -0.384 -8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.984 1.768 -7.323 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.281 2.334 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.516 2.177 -9.931 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.219 1.613 -8.428 1.00 0.00 H new