USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 5 GLN : amide:sc= 0.845 K(o=1.6,f=0.74) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.668 K(o=1.6,f=-3.1!) USER MOD Set 1.3: A 19 TYR OH : rot 180:sc= 0.109 USER MOD Single : A 1 GLY N :NH3+ -158:sc= 1.16 (180deg=0.8) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.164 USER MOD Single : A 12 SER OG : rot -125:sc= 0.082 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.0353 K(o=0.035,f=-3.3!) USER MOD Single : B 1 PHE N :NH3+ -107:sc= 0.0673 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : B 5 HIS : no HE2:sc= 0.0697 K(o=0.07,f=-0.81) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.361 5.543 -2.501 1.00 0.00 N ATOM 2 CA GLY A 1 -4.282 4.465 -3.513 1.00 0.00 C ATOM 3 C GLY A 1 -2.911 3.800 -3.550 1.00 0.00 C ATOM 4 O GLY A 1 -2.023 4.140 -2.766 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.356 5.707 -2.246 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.828 5.263 -1.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.955 6.417 -2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.041 3.713 -3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.510 4.877 -4.496 1.00 0.00 H new ATOM 10 N ILE A 2 -2.729 2.828 -4.447 1.00 0.00 N ATOM 11 CA ILE A 2 -1.501 2.019 -4.559 1.00 0.00 C ATOM 12 C ILE A 2 -0.360 2.743 -5.296 1.00 0.00 C ATOM 13 O ILE A 2 0.813 2.585 -4.952 1.00 0.00 O ATOM 14 CB ILE A 2 -1.838 0.653 -5.186 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.693 -0.349 -4.944 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.230 0.749 -6.670 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.987 -1.736 -5.517 1.00 0.00 C ATOM 0 H ILE A 2 -3.441 2.572 -5.131 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.116 1.855 -3.553 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.728 0.277 -4.681 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.222 0.037 -5.392 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.512 -0.435 -3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.455 -0.247 -7.052 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.109 1.385 -6.774 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.404 1.177 -7.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.145 -2.399 -5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.886 -2.139 -5.050 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.140 -1.660 -6.594 1.00 0.00 H new ATOM 29 N VAL A 3 -0.692 3.610 -6.261 1.00 0.00 N ATOM 30 CA VAL A 3 0.291 4.445 -6.979 1.00 0.00 C ATOM 31 C VAL A 3 1.005 5.415 -6.026 1.00 0.00 C ATOM 32 O VAL A 3 2.214 5.613 -6.118 1.00 0.00 O ATOM 33 CB VAL A 3 -0.393 5.139 -8.177 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.370 6.249 -7.772 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.631 5.714 -9.158 1.00 0.00 C ATOM 0 H VAL A 3 -1.653 3.756 -6.570 1.00 0.00 H new ATOM 0 HA VAL A 3 1.081 3.813 -7.385 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.969 4.350 -8.661 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.811 6.690 -8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.159 5.829 -7.147 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.836 7.018 -7.214 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.111 6.194 -9.987 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.253 6.448 -8.646 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.259 4.910 -9.541 1.00 0.00 H new ATOM 45 N GLU A 4 0.290 5.895 -5.004 1.00 0.00 N ATOM 46 CA GLU A 4 0.786 6.766 -3.926 1.00 0.00 C ATOM 47 C GLU A 4 1.655 6.030 -2.882 1.00 0.00 C ATOM 48 O GLU A 4 1.999 6.594 -1.840 1.00 0.00 O ATOM 49 CB GLU A 4 -0.405 7.463 -3.246 1.00 0.00 C ATOM 50 CG GLU A 4 -1.249 8.320 -4.198 1.00 0.00 C ATOM 51 CD GLU A 4 -2.466 8.899 -3.459 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.396 8.117 -3.140 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.507 10.125 -3.192 1.00 0.00 O ATOM 0 H GLU A 4 -0.701 5.677 -4.898 1.00 0.00 H new ATOM 0 HA GLU A 4 1.443 7.503 -4.388 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.044 6.707 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.032 8.094 -2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.642 9.130 -4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.581 7.717 -5.043 1.00 0.00 H new ATOM 60 N GLN A 5 2.004 4.765 -3.150 1.00 0.00 N ATOM 61 CA GLN A 5 2.919 3.947 -2.350 1.00 0.00 C ATOM 62 C GLN A 5 4.028 3.326 -3.210 1.00 0.00 C ATOM 63 O GLN A 5 5.208 3.421 -2.875 1.00 0.00 O ATOM 64 CB GLN A 5 2.111 2.836 -1.648 1.00 0.00 C ATOM 65 CG GLN A 5 1.149 3.339 -0.562 1.00 0.00 C ATOM 66 CD GLN A 5 0.152 2.255 -0.170 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.426 1.375 0.640 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.026 2.256 -0.757 1.00 0.00 N ATOM 0 H GLN A 5 1.641 4.266 -3.962 1.00 0.00 H new ATOM 0 HA GLN A 5 3.401 4.589 -1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.539 2.291 -2.399 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.806 2.126 -1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.716 3.651 0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.614 4.217 -0.924 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.259 2.985 -1.431 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.706 1.528 -0.538 1.00 0.00 H new ATOM 77 N CYS A 6 3.657 2.706 -4.333 1.00 0.00 N ATOM 78 CA CYS A 6 4.566 1.913 -5.163 1.00 0.00 C ATOM 79 C CYS A 6 5.232 2.693 -6.308 1.00 0.00 C ATOM 80 O CYS A 6 6.264 2.243 -6.810 1.00 0.00 O ATOM 81 CB CYS A 6 3.769 0.729 -5.709 1.00 0.00 C ATOM 82 SG CYS A 6 3.185 -0.472 -4.478 1.00 0.00 S ATOM 0 H CYS A 6 2.704 2.741 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 6 5.397 1.592 -4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.905 1.116 -6.249 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.389 0.203 -6.435 1.00 0.00 H new ATOM 87 N CYS A 7 4.666 3.838 -6.719 1.00 0.00 N ATOM 88 CA CYS A 7 5.198 4.688 -7.793 1.00 0.00 C ATOM 89 C CYS A 7 5.836 5.983 -7.245 1.00 0.00 C ATOM 90 O CYS A 7 6.875 6.420 -7.745 1.00 0.00 O ATOM 91 CB CYS A 7 4.064 4.984 -8.781 1.00 0.00 C ATOM 92 SG CYS A 7 4.505 5.990 -10.216 1.00 0.00 S ATOM 0 H CYS A 7 3.809 4.205 -6.305 1.00 0.00 H new ATOM 0 HA CYS A 7 6.001 4.160 -8.307 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.662 4.035 -9.137 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.262 5.488 -8.242 1.00 0.00 H new ATOM 97 N THR A 8 5.258 6.581 -6.192 1.00 0.00 N ATOM 98 CA THR A 8 5.810 7.783 -5.525 1.00 0.00 C ATOM 99 C THR A 8 6.970 7.457 -4.573 1.00 0.00 C ATOM 100 O THR A 8 7.819 8.310 -4.299 1.00 0.00 O ATOM 101 CB THR A 8 4.721 8.514 -4.731 1.00 0.00 C ATOM 102 OG1 THR A 8 4.147 7.618 -3.805 1.00 0.00 O ATOM 103 CG2 THR A 8 3.600 9.048 -5.624 1.00 0.00 C ATOM 0 H THR A 8 4.390 6.247 -5.773 1.00 0.00 H new ATOM 0 HA THR A 8 6.191 8.419 -6.324 1.00 0.00 H new ATOM 0 HB THR A 8 5.198 9.361 -4.237 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.451 8.079 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.857 9.556 -5.010 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.014 9.750 -6.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.129 8.219 -6.152 1.00 0.00 H new ATOM 111 N SER A 9 7.020 6.209 -4.097 1.00 0.00 N ATOM 112 CA SER A 9 8.094 5.596 -3.305 1.00 0.00 C ATOM 113 C SER A 9 8.312 4.153 -3.801 1.00 0.00 C ATOM 114 O SER A 9 7.952 3.832 -4.934 1.00 0.00 O ATOM 115 CB SER A 9 7.714 5.676 -1.817 1.00 0.00 C ATOM 116 OG SER A 9 8.822 5.362 -0.995 1.00 0.00 O ATOM 0 H SER A 9 6.257 5.553 -4.266 1.00 0.00 H new ATOM 0 HA SER A 9 9.040 6.124 -3.425 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.355 6.678 -1.583 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.895 4.987 -1.609 1.00 0.00 H new ATOM 0 HG SER A 9 8.558 5.421 -0.053 1.00 0.00 H new ATOM 122 N ILE A 10 8.909 3.280 -2.988 1.00 0.00 N ATOM 123 CA ILE A 10 9.069 1.841 -3.261 1.00 0.00 C ATOM 124 C ILE A 10 8.323 1.021 -2.195 1.00 0.00 C ATOM 125 O ILE A 10 8.376 1.334 -1.002 1.00 0.00 O ATOM 126 CB ILE A 10 10.565 1.464 -3.409 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.195 2.312 -4.543 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.713 -0.041 -3.691 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.623 1.929 -4.958 1.00 0.00 C ATOM 0 H ILE A 10 9.309 3.558 -2.092 1.00 0.00 H new ATOM 0 HA ILE A 10 8.614 1.596 -4.220 1.00 0.00 H new ATOM 0 HB ILE A 10 11.090 1.677 -2.478 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.552 2.243 -5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.197 3.356 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.769 -0.290 -3.792 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.284 -0.610 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.191 -0.291 -4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.959 2.589 -5.757 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.290 2.028 -4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.635 0.898 -5.310 1.00 0.00 H new ATOM 141 N CYS A 11 7.622 -0.032 -2.631 1.00 0.00 N ATOM 142 CA CYS A 11 6.724 -0.850 -1.809 1.00 0.00 C ATOM 143 C CYS A 11 7.111 -2.345 -1.798 1.00 0.00 C ATOM 144 O CYS A 11 7.896 -2.809 -2.631 1.00 0.00 O ATOM 145 CB CYS A 11 5.288 -0.621 -2.302 1.00 0.00 C ATOM 146 SG CYS A 11 4.888 -1.411 -3.880 1.00 0.00 S ATOM 0 H CYS A 11 7.666 -0.349 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 11 6.810 -0.539 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.596 -0.987 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.119 0.452 -2.396 1.00 0.00 H new ATOM 151 N SER A 12 6.543 -3.096 -0.852 1.00 0.00 N ATOM 152 CA SER A 12 6.751 -4.538 -0.650 1.00 0.00 C ATOM 153 C SER A 12 5.545 -5.377 -1.098 1.00 0.00 C ATOM 154 O SER A 12 4.403 -4.916 -1.056 1.00 0.00 O ATOM 155 CB SER A 12 7.078 -4.786 0.827 1.00 0.00 C ATOM 156 OG SER A 12 7.456 -6.137 1.021 1.00 0.00 O ATOM 0 H SER A 12 5.894 -2.700 -0.172 1.00 0.00 H new ATOM 0 HA SER A 12 7.585 -4.857 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.884 -4.125 1.145 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.211 -4.551 1.444 1.00 0.00 H new ATOM 0 HG SER A 12 6.893 -6.538 1.716 1.00 0.00 H new ATOM 162 N LEU A 13 5.786 -6.636 -1.488 1.00 0.00 N ATOM 163 CA LEU A 13 4.758 -7.579 -1.955 1.00 0.00 C ATOM 164 C LEU A 13 3.624 -7.825 -0.944 1.00 0.00 C ATOM 165 O LEU A 13 2.488 -8.080 -1.339 1.00 0.00 O ATOM 166 CB LEU A 13 5.431 -8.891 -2.406 1.00 0.00 C ATOM 167 CG LEU A 13 5.908 -9.887 -1.326 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.483 -11.117 -2.027 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.009 -9.339 -0.419 1.00 0.00 C ATOM 0 H LEU A 13 6.724 -7.038 -1.488 1.00 0.00 H new ATOM 0 HA LEU A 13 4.260 -7.117 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.730 -9.417 -3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.294 -8.627 -3.017 1.00 0.00 H new ATOM 0 HG LEU A 13 5.040 -10.106 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.826 -11.834 -1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.712 -11.577 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.322 -10.818 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.289 -10.097 0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.879 -9.076 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.645 -8.452 0.100 1.00 0.00 H new ATOM 181 N TYR A 14 3.896 -7.661 0.352 1.00 0.00 N ATOM 182 CA TYR A 14 2.893 -7.769 1.418 1.00 0.00 C ATOM 183 C TYR A 14 1.847 -6.639 1.370 1.00 0.00 C ATOM 184 O TYR A 14 0.702 -6.831 1.786 1.00 0.00 O ATOM 185 CB TYR A 14 3.621 -7.781 2.770 1.00 0.00 C ATOM 186 CG TYR A 14 4.710 -8.835 2.901 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.416 -10.195 2.669 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.024 -8.452 3.240 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.430 -11.167 2.761 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.042 -9.422 3.334 1.00 0.00 C ATOM 191 CZ TYR A 14 6.747 -10.782 3.093 1.00 0.00 C ATOM 192 OH TYR A 14 7.737 -11.713 3.172 1.00 0.00 O ATOM 0 H TYR A 14 4.831 -7.446 0.697 1.00 0.00 H new ATOM 0 HA TYR A 14 2.338 -8.696 1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.064 -6.799 2.937 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.887 -7.938 3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.408 -10.492 2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.251 -7.413 3.428 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.201 -12.206 2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.048 -9.125 3.590 1.00 0.00 H new ATOM 0 HH TYR A 14 8.580 -11.274 3.410 1.00 0.00 H new ATOM 202 N GLN A 15 2.212 -5.478 0.815 1.00 0.00 N ATOM 203 CA GLN A 15 1.292 -4.369 0.525 1.00 0.00 C ATOM 204 C GLN A 15 0.426 -4.676 -0.707 1.00 0.00 C ATOM 205 O GLN A 15 -0.758 -4.345 -0.716 1.00 0.00 O ATOM 206 CB GLN A 15 2.069 -3.057 0.311 1.00 0.00 C ATOM 207 CG GLN A 15 3.063 -2.748 1.446 1.00 0.00 C ATOM 208 CD GLN A 15 3.814 -1.442 1.223 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.010 -1.435 0.973 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.168 -0.296 1.291 1.00 0.00 N ATOM 0 H GLN A 15 3.176 -5.277 0.549 1.00 0.00 H new ATOM 0 HA GLN A 15 0.635 -4.251 1.386 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.611 -3.113 -0.633 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.361 -2.233 0.223 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.525 -2.697 2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.779 -3.565 1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.169 -0.285 1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.666 0.580 1.136 1.00 0.00 H new ATOM 219 N LEU A 16 0.980 -5.360 -1.718 1.00 0.00 N ATOM 220 CA LEU A 16 0.246 -5.737 -2.936 1.00 0.00 C ATOM 221 C LEU A 16 -0.862 -6.767 -2.654 1.00 0.00 C ATOM 222 O LEU A 16 -1.926 -6.708 -3.270 1.00 0.00 O ATOM 223 CB LEU A 16 1.217 -6.275 -4.005 1.00 0.00 C ATOM 224 CG LEU A 16 2.396 -5.366 -4.403 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.068 -5.936 -5.646 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.018 -3.929 -4.729 1.00 0.00 C ATOM 0 H LEU A 16 1.952 -5.669 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.238 -4.835 -3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.625 -7.220 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.642 -6.496 -4.904 1.00 0.00 H new ATOM 0 HG LEU A 16 3.045 -5.344 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.903 -5.297 -5.933 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.435 -6.940 -5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.347 -5.979 -6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.914 -3.369 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.319 -3.917 -5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.550 -3.469 -3.858 1.00 0.00 H new ATOM 238 N GLU A 17 -0.668 -7.655 -1.674 1.00 0.00 N ATOM 239 CA GLU A 17 -1.704 -8.598 -1.218 1.00 0.00 C ATOM 240 C GLU A 17 -2.972 -7.906 -0.686 1.00 0.00 C ATOM 241 O GLU A 17 -4.051 -8.496 -0.737 1.00 0.00 O ATOM 242 CB GLU A 17 -1.146 -9.535 -0.131 1.00 0.00 C ATOM 243 CG GLU A 17 -0.134 -10.549 -0.677 1.00 0.00 C ATOM 244 CD GLU A 17 0.247 -11.574 0.405 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.097 -11.260 1.273 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.303 -12.703 0.401 1.00 0.00 O ATOM 0 H GLU A 17 0.214 -7.743 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.992 -9.170 -2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.670 -8.938 0.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.971 -10.070 0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.557 -11.064 -1.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.759 -10.029 -1.023 1.00 0.00 H new ATOM 253 N ASN A 18 -2.889 -6.645 -0.245 1.00 0.00 N ATOM 254 CA ASN A 18 -4.051 -5.855 0.190 1.00 0.00 C ATOM 255 C ASN A 18 -5.007 -5.500 -0.975 1.00 0.00 C ATOM 256 O ASN A 18 -6.190 -5.236 -0.749 1.00 0.00 O ATOM 257 CB ASN A 18 -3.533 -4.591 0.901 1.00 0.00 C ATOM 258 CG ASN A 18 -4.612 -3.895 1.714 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.191 -2.894 1.317 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.914 -4.403 2.886 1.00 0.00 N ATOM 0 H ASN A 18 -2.006 -6.138 -0.179 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.647 -6.456 0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.706 -4.861 1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.138 -3.897 0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.630 -3.963 3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.432 -5.238 3.219 1.00 0.00 H new ATOM 267 N TYR A 19 -4.499 -5.529 -2.214 1.00 0.00 N ATOM 268 CA TYR A 19 -5.222 -5.218 -3.457 1.00 0.00 C ATOM 269 C TYR A 19 -5.670 -6.473 -4.230 1.00 0.00 C ATOM 270 O TYR A 19 -6.426 -6.376 -5.200 1.00 0.00 O ATOM 271 CB TYR A 19 -4.342 -4.290 -4.308 1.00 0.00 C ATOM 272 CG TYR A 19 -4.064 -2.957 -3.635 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.978 -2.824 -2.752 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.921 -1.864 -3.859 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.765 -1.617 -2.060 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.721 -0.655 -3.161 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.647 -0.533 -2.248 1.00 0.00 C ATOM 278 OH TYR A 19 -3.459 0.620 -1.553 1.00 0.00 O ATOM 0 H TYR A 19 -3.526 -5.782 -2.387 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.153 -4.710 -3.203 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.396 -4.788 -4.520 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.830 -4.113 -5.266 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.303 -3.654 -2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.733 -1.951 -4.566 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.927 -1.521 -1.386 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.388 0.179 -3.324 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.152 1.267 -1.799 1.00 0.00 H new ATOM 288 N CYS A 20 -5.242 -7.657 -3.785 1.00 0.00 N ATOM 289 CA CYS A 20 -5.735 -8.949 -4.259 1.00 0.00 C ATOM 290 C CYS A 20 -7.115 -9.270 -3.641 1.00 0.00 C ATOM 291 O CYS A 20 -7.399 -8.887 -2.500 1.00 0.00 O ATOM 292 CB CYS A 20 -4.678 -10.012 -3.947 1.00 0.00 C ATOM 293 SG CYS A 20 -4.949 -11.648 -4.681 1.00 0.00 S ATOM 0 H CYS A 20 -4.524 -7.744 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.892 -8.928 -5.337 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.710 -9.642 -4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.617 -10.128 -2.865 1.00 0.00 H new ATOM 298 N ASN A 21 -7.981 -9.952 -4.400 1.00 0.00 N ATOM 299 CA ASN A 21 -9.366 -10.271 -4.014 1.00 0.00 C ATOM 300 C ASN A 21 -9.500 -11.515 -3.111 1.00 0.00 C ATOM 301 O ASN A 21 -8.687 -12.460 -3.227 1.00 0.00 O ATOM 302 CB ASN A 21 -10.224 -10.354 -5.294 1.00 0.00 C ATOM 303 CG ASN A 21 -9.867 -11.529 -6.187 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.848 -11.537 -6.864 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.678 -12.562 -6.212 1.00 0.00 N ATOM 306 OXT ASN A 21 -10.450 -11.545 -2.296 1.00 0.00 O ATOM 0 H ASN A 21 -7.734 -10.308 -5.324 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.738 -9.466 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.275 -10.427 -5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.109 -9.430 -5.860 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.458 -13.369 -6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.528 -12.557 -5.648 1.00 0.00 H new ATOM 314 N PHE B 1 10.582 -11.273 -6.754 1.00 0.00 N ATOM 315 CA PHE B 1 9.775 -10.029 -6.657 1.00 0.00 C ATOM 316 C PHE B 1 10.555 -8.822 -7.200 1.00 0.00 C ATOM 317 O PHE B 1 11.785 -8.861 -7.266 1.00 0.00 O ATOM 318 CB PHE B 1 9.286 -9.804 -5.211 1.00 0.00 C ATOM 319 CG PHE B 1 8.375 -8.597 -5.045 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.160 -8.533 -5.752 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.764 -7.520 -4.225 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.348 -7.393 -5.662 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.941 -6.383 -4.124 1.00 0.00 C ATOM 324 CZ PHE B 1 6.737 -6.317 -4.844 1.00 0.00 C ATOM 0 H1 PHE B 1 10.206 -11.872 -7.516 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.572 -11.030 -6.961 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.534 -11.789 -5.852 1.00 0.00 H new ATOM 0 HA PHE B 1 8.890 -10.143 -7.282 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.756 -10.695 -4.875 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.152 -9.684 -4.560 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.851 -9.366 -6.367 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.692 -7.567 -3.675 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.425 -7.341 -6.220 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.236 -5.559 -3.491 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.110 -5.441 -4.770 1.00 0.00 H new ATOM 336 N VAL B 2 9.857 -7.749 -7.599 1.00 0.00 N ATOM 337 CA VAL B 2 10.438 -6.495 -8.127 1.00 0.00 C ATOM 338 C VAL B 2 10.046 -5.276 -7.293 1.00 0.00 C ATOM 339 O VAL B 2 8.889 -5.100 -6.913 1.00 0.00 O ATOM 340 CB VAL B 2 10.115 -6.260 -9.618 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.940 -7.212 -10.489 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.632 -6.431 -9.972 1.00 0.00 C ATOM 0 H VAL B 2 8.838 -7.724 -7.564 1.00 0.00 H new ATOM 0 HA VAL B 2 11.517 -6.624 -8.047 1.00 0.00 H new ATOM 0 HB VAL B 2 10.372 -5.219 -9.814 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.706 -7.039 -11.539 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.002 -7.032 -10.320 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.701 -8.243 -10.229 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.489 -6.249 -11.037 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.315 -7.446 -9.731 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.037 -5.720 -9.399 1.00 0.00 H new ATOM 352 N ASN B 3 11.032 -4.425 -7.015 1.00 0.00 N ATOM 353 CA ASN B 3 10.967 -3.320 -6.057 1.00 0.00 C ATOM 354 C ASN B 3 11.697 -2.069 -6.598 1.00 0.00 C ATOM 355 O ASN B 3 12.641 -1.558 -5.995 1.00 0.00 O ATOM 356 CB ASN B 3 11.508 -3.846 -4.706 1.00 0.00 C ATOM 357 CG ASN B 3 12.854 -4.570 -4.789 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.646 -4.430 -5.713 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.145 -5.418 -3.833 1.00 0.00 N ATOM 0 H ASN B 3 11.941 -4.489 -7.473 1.00 0.00 H new ATOM 0 HA ASN B 3 9.942 -2.982 -5.902 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.606 -3.006 -4.018 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.772 -4.526 -4.276 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.017 -5.946 -3.868 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.500 -5.550 -3.054 1.00 0.00 H new ATOM 366 N GLN B 4 11.279 -1.610 -7.783 1.00 0.00 N ATOM 367 CA GLN B 4 11.955 -0.573 -8.581 1.00 0.00 C ATOM 368 C GLN B 4 10.966 0.525 -9.020 1.00 0.00 C ATOM 369 O GLN B 4 10.729 0.716 -10.213 1.00 0.00 O ATOM 370 CB GLN B 4 12.691 -1.227 -9.768 1.00 0.00 C ATOM 371 CG GLN B 4 13.724 -2.276 -9.324 1.00 0.00 C ATOM 372 CD GLN B 4 14.565 -2.842 -10.471 1.00 0.00 C ATOM 373 OE1 GLN B 4 14.374 -2.559 -11.647 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.531 -3.689 -10.172 1.00 0.00 N ATOM 0 H GLN B 4 10.432 -1.960 -8.231 1.00 0.00 H new ATOM 0 HA GLN B 4 12.703 -0.074 -7.966 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.962 -1.698 -10.427 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.193 -0.453 -10.349 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.389 -1.827 -8.586 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.205 -3.096 -8.828 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.707 -3.939 -9.199 1.00 0.00 H new ATOM 0 HE22 GLN B 4 16.102 -4.094 -10.914 1.00 0.00 H new ATOM 383 N HIS B 5 10.344 1.195 -8.036 1.00 0.00 N ATOM 384 CA HIS B 5 9.372 2.297 -8.199 1.00 0.00 C ATOM 385 C HIS B 5 8.342 2.039 -9.326 1.00 0.00 C ATOM 386 O HIS B 5 8.273 2.747 -10.332 1.00 0.00 O ATOM 387 CB HIS B 5 10.086 3.664 -8.250 1.00 0.00 C ATOM 388 CG HIS B 5 11.146 3.821 -9.315 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.933 3.855 -10.672 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.493 3.956 -9.118 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.119 4.001 -11.287 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.110 4.078 -10.376 1.00 0.00 N ATOM 0 H HIS B 5 10.512 0.974 -7.054 1.00 0.00 H new ATOM 0 HA HIS B 5 8.748 2.333 -7.306 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.334 4.439 -8.398 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.546 3.847 -7.279 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.027 3.782 -11.135 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.996 3.967 -8.162 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.258 4.050 -12.357 1.00 0.00 H new ATOM 400 N LEU B 6 7.577 0.952 -9.163 1.00 0.00 N ATOM 401 CA LEU B 6 6.621 0.423 -10.140 1.00 0.00 C ATOM 402 C LEU B 6 5.494 1.432 -10.425 1.00 0.00 C ATOM 403 O LEU B 6 4.820 1.884 -9.500 1.00 0.00 O ATOM 404 CB LEU B 6 6.008 -0.880 -9.604 1.00 0.00 C ATOM 405 CG LEU B 6 6.992 -1.951 -9.102 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.181 -3.151 -8.639 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.991 -2.406 -10.164 1.00 0.00 C ATOM 0 H LEU B 6 7.610 0.394 -8.310 1.00 0.00 H new ATOM 0 HA LEU B 6 7.157 0.234 -11.070 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.333 -0.627 -8.786 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.400 -1.320 -10.394 1.00 0.00 H new ATOM 0 HG LEU B 6 7.576 -1.511 -8.294 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.855 -3.928 -8.277 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.510 -2.849 -7.835 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.596 -3.538 -9.473 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.653 -3.161 -9.741 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.453 -2.829 -11.012 1.00 0.00 H new ATOM 0 HD23 LEU B 6 8.581 -1.552 -10.498 1.00 0.00 H new ATOM 419 N CYS B 7 5.240 1.732 -11.701 1.00 0.00 N ATOM 420 CA CYS B 7 4.175 2.643 -12.135 1.00 0.00 C ATOM 421 C CYS B 7 3.408 2.058 -13.330 1.00 0.00 C ATOM 422 O CYS B 7 4.000 1.384 -14.181 1.00 0.00 O ATOM 423 CB CYS B 7 4.795 3.995 -12.519 1.00 0.00 C ATOM 424 SG CYS B 7 5.811 4.850 -11.280 1.00 0.00 S ATOM 0 H CYS B 7 5.777 1.343 -12.476 1.00 0.00 H new ATOM 0 HA CYS B 7 3.470 2.779 -11.315 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.410 3.841 -13.406 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.984 4.665 -12.806 1.00 0.00 H new ATOM 429 N GLY B 8 2.100 2.333 -13.411 1.00 0.00 N ATOM 430 CA GLY B 8 1.244 1.905 -14.525 1.00 0.00 C ATOM 431 C GLY B 8 1.303 0.396 -14.767 1.00 0.00 C ATOM 432 O GLY B 8 1.091 -0.398 -13.848 1.00 0.00 O ATOM 0 H GLY B 8 1.601 2.864 -12.698 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.214 2.196 -14.319 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.547 2.427 -15.433 1.00 0.00 H new ATOM 436 N SER B 9 1.647 0.001 -15.994 1.00 0.00 N ATOM 437 CA SER B 9 1.808 -1.393 -16.429 1.00 0.00 C ATOM 438 C SER B 9 2.703 -2.226 -15.500 1.00 0.00 C ATOM 439 O SER B 9 2.401 -3.387 -15.245 1.00 0.00 O ATOM 440 CB SER B 9 2.403 -1.425 -17.846 1.00 0.00 C ATOM 441 OG SER B 9 1.622 -0.647 -18.742 1.00 0.00 O ATOM 0 H SER B 9 1.829 0.668 -16.744 1.00 0.00 H new ATOM 0 HA SER B 9 0.814 -1.839 -16.405 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.425 -1.046 -17.824 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.453 -2.455 -18.201 1.00 0.00 H new ATOM 0 HG SER B 9 2.020 -0.681 -19.637 1.00 0.00 H new ATOM 447 N HIS B 10 3.766 -1.640 -14.939 1.00 0.00 N ATOM 448 CA HIS B 10 4.712 -2.337 -14.055 1.00 0.00 C ATOM 449 C HIS B 10 4.116 -2.664 -12.679 1.00 0.00 C ATOM 450 O HIS B 10 4.467 -3.672 -12.070 1.00 0.00 O ATOM 451 CB HIS B 10 5.962 -1.467 -13.886 1.00 0.00 C ATOM 452 CG HIS B 10 6.602 -1.108 -15.197 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.532 0.103 -15.844 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.308 -1.963 -15.996 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.194 -0.014 -17.008 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.688 -1.258 -17.147 1.00 0.00 N ATOM 0 H HIS B 10 3.998 -0.658 -15.086 1.00 0.00 H new ATOM 0 HA HIS B 10 4.960 -3.290 -14.522 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.694 -0.553 -13.355 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.686 -1.996 -13.266 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.533 -2.997 -15.780 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.313 0.780 -17.731 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.231 -1.617 -17.933 1.00 0.00 H new ATOM 464 N LEU B 11 3.207 -1.816 -12.191 1.00 0.00 N ATOM 465 CA LEU B 11 2.561 -1.969 -10.891 1.00 0.00 C ATOM 466 C LEU B 11 1.435 -3.014 -10.962 1.00 0.00 C ATOM 467 O LEU B 11 1.326 -3.863 -10.078 1.00 0.00 O ATOM 468 CB LEU B 11 2.110 -0.567 -10.443 1.00 0.00 C ATOM 469 CG LEU B 11 1.445 -0.457 -9.059 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.155 -1.264 -7.969 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.419 1.011 -8.633 1.00 0.00 C ATOM 0 H LEU B 11 2.896 -0.989 -12.700 1.00 0.00 H new ATOM 0 HA LEU B 11 3.242 -2.362 -10.136 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.981 0.089 -10.454 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.412 -0.182 -11.186 1.00 0.00 H new ATOM 0 HG LEU B 11 0.442 -0.870 -9.164 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.630 -1.138 -7.022 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.161 -2.319 -8.243 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.181 -0.911 -7.865 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.949 1.097 -7.653 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.439 1.393 -8.582 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.851 1.591 -9.360 1.00 0.00 H new ATOM 483 N VAL B 12 0.657 -3.042 -12.053 1.00 0.00 N ATOM 484 CA VAL B 12 -0.329 -4.116 -12.293 1.00 0.00 C ATOM 485 C VAL B 12 0.309 -5.453 -12.684 1.00 0.00 C ATOM 486 O VAL B 12 -0.187 -6.504 -12.288 1.00 0.00 O ATOM 487 CB VAL B 12 -1.422 -3.728 -13.296 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.299 -2.603 -12.736 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.910 -3.306 -14.674 1.00 0.00 C ATOM 0 H VAL B 12 0.688 -2.334 -12.787 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.810 -4.255 -11.325 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.997 -4.643 -13.439 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.067 -2.344 -13.464 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.772 -2.936 -11.812 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.682 -1.728 -12.533 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.755 -3.050 -15.313 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.258 -2.439 -14.570 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.351 -4.128 -15.122 1.00 0.00 H new ATOM 499 N GLU B 13 1.453 -5.441 -13.375 1.00 0.00 N ATOM 500 CA GLU B 13 2.273 -6.636 -13.627 1.00 0.00 C ATOM 501 C GLU B 13 2.772 -7.275 -12.320 1.00 0.00 C ATOM 502 O GLU B 13 2.784 -8.500 -12.192 1.00 0.00 O ATOM 503 CB GLU B 13 3.449 -6.252 -14.547 1.00 0.00 C ATOM 504 CG GLU B 13 4.440 -7.389 -14.823 1.00 0.00 C ATOM 505 CD GLU B 13 5.404 -7.010 -15.965 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.406 -6.296 -15.708 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.171 -7.426 -17.126 1.00 0.00 O ATOM 0 H GLU B 13 1.843 -4.591 -13.782 1.00 0.00 H new ATOM 0 HA GLU B 13 1.657 -7.387 -14.121 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.049 -5.897 -15.497 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.988 -5.419 -14.097 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.008 -7.609 -13.919 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.896 -8.296 -15.086 1.00 0.00 H new ATOM 514 N ALA B 14 3.118 -6.462 -11.316 1.00 0.00 N ATOM 515 CA ALA B 14 3.495 -6.956 -9.992 1.00 0.00 C ATOM 516 C ALA B 14 2.281 -7.429 -9.176 1.00 0.00 C ATOM 517 O ALA B 14 2.382 -8.405 -8.430 1.00 0.00 O ATOM 518 CB ALA B 14 4.260 -5.864 -9.254 1.00 0.00 C ATOM 0 H ALA B 14 3.144 -5.446 -11.400 1.00 0.00 H new ATOM 0 HA ALA B 14 4.133 -7.830 -10.121 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.545 -6.224 -8.265 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.156 -5.603 -9.817 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.627 -4.983 -9.151 1.00 0.00 H new ATOM 524 N LEU B 15 1.115 -6.800 -9.352 1.00 0.00 N ATOM 525 CA LEU B 15 -0.129 -7.282 -8.751 1.00 0.00 C ATOM 526 C LEU B 15 -0.518 -8.661 -9.310 1.00 0.00 C ATOM 527 O LEU B 15 -0.884 -9.551 -8.546 1.00 0.00 O ATOM 528 CB LEU B 15 -1.264 -6.257 -8.948 1.00 0.00 C ATOM 529 CG LEU B 15 -2.003 -5.845 -7.662 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.416 -7.033 -6.789 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.123 -4.903 -6.849 1.00 0.00 C ATOM 0 H LEU B 15 1.008 -5.952 -9.909 1.00 0.00 H new ATOM 0 HA LEU B 15 0.036 -7.398 -7.680 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.848 -5.363 -9.412 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.989 -6.671 -9.648 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.922 -5.349 -7.975 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.932 -6.669 -5.900 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.082 -7.685 -7.354 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.529 -7.591 -6.491 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.646 -4.611 -5.938 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.194 -5.409 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.899 -4.014 -7.439 1.00 0.00 H new ATOM 543 N TYR B 16 -0.348 -8.877 -10.618 1.00 0.00 N ATOM 544 CA TYR B 16 -0.517 -10.179 -11.264 1.00 0.00 C ATOM 545 C TYR B 16 0.511 -11.218 -10.781 1.00 0.00 C ATOM 546 O TYR B 16 0.165 -12.382 -10.585 1.00 0.00 O ATOM 547 CB TYR B 16 -0.436 -9.982 -12.786 1.00 0.00 C ATOM 548 CG TYR B 16 -0.600 -11.255 -13.595 1.00 0.00 C ATOM 549 CD1 TYR B 16 -1.891 -11.728 -13.920 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.536 -11.970 -14.023 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.040 -12.915 -14.664 1.00 0.00 C ATOM 552 CE2 TYR B 16 0.388 -13.160 -14.765 1.00 0.00 C ATOM 553 CZ TYR B 16 -0.904 -13.638 -15.082 1.00 0.00 C ATOM 554 OH TYR B 16 -1.060 -14.790 -15.794 1.00 0.00 O ATOM 0 H TYR B 16 -0.084 -8.137 -11.268 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.493 -10.579 -10.990 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.206 -9.272 -13.089 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.526 -9.532 -13.031 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.764 -11.179 -13.598 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.524 -11.605 -13.782 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.028 -13.272 -14.915 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.261 -13.706 -15.091 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.180 -15.165 -16.006 1.00 0.00 H new ATOM 564 N LEU B 17 1.758 -10.811 -10.511 1.00 0.00 N ATOM 565 CA LEU B 17 2.800 -11.692 -9.967 1.00 0.00 C ATOM 566 C LEU B 17 2.471 -12.186 -8.541 1.00 0.00 C ATOM 567 O LEU B 17 2.765 -13.332 -8.204 1.00 0.00 O ATOM 568 CB LEU B 17 4.143 -10.935 -10.024 1.00 0.00 C ATOM 569 CG LEU B 17 5.382 -11.721 -9.559 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.658 -12.950 -10.429 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.607 -10.806 -9.613 1.00 0.00 C ATOM 0 H LEU B 17 2.075 -9.854 -10.665 1.00 0.00 H new ATOM 0 HA LEU B 17 2.861 -12.596 -10.572 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.309 -10.608 -11.050 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.057 -10.037 -9.413 1.00 0.00 H new ATOM 0 HG LEU B 17 5.185 -12.064 -8.543 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.542 -13.468 -10.057 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.801 -13.622 -10.391 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.828 -12.636 -11.459 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.488 -11.358 -9.285 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.757 -10.458 -10.635 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.450 -9.949 -8.958 1.00 0.00 H new ATOM 583 N VAL B 18 1.817 -11.346 -7.730 1.00 0.00 N ATOM 584 CA VAL B 18 1.428 -11.648 -6.337 1.00 0.00 C ATOM 585 C VAL B 18 0.064 -12.354 -6.241 1.00 0.00 C ATOM 586 O VAL B 18 -0.071 -13.341 -5.516 1.00 0.00 O ATOM 587 CB VAL B 18 1.472 -10.353 -5.495 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.857 -10.504 -4.100 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.934 -9.917 -5.302 1.00 0.00 C ATOM 0 H VAL B 18 1.534 -10.412 -8.027 1.00 0.00 H new ATOM 0 HA VAL B 18 2.150 -12.356 -5.930 1.00 0.00 H new ATOM 0 HB VAL B 18 0.886 -9.618 -6.048 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.924 -9.555 -3.568 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.189 -10.795 -4.193 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.398 -11.270 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.966 -9.004 -4.708 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.483 -10.705 -4.786 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.390 -9.733 -6.275 1.00 0.00 H new ATOM 599 N CYS B 19 -0.940 -11.879 -6.978 1.00 0.00 N ATOM 600 CA CYS B 19 -2.328 -12.352 -6.915 1.00 0.00 C ATOM 601 C CYS B 19 -2.643 -13.499 -7.903 1.00 0.00 C ATOM 602 O CYS B 19 -3.687 -14.148 -7.802 1.00 0.00 O ATOM 603 CB CYS B 19 -3.236 -11.130 -7.147 1.00 0.00 C ATOM 604 SG CYS B 19 -4.982 -11.314 -6.687 1.00 0.00 S ATOM 0 H CYS B 19 -0.808 -11.130 -7.658 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.507 -12.793 -5.934 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.824 -10.289 -6.589 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.188 -10.866 -8.203 1.00 0.00 H new ATOM 609 N GLY B 20 -1.751 -13.763 -8.864 1.00 0.00 N ATOM 610 CA GLY B 20 -1.969 -14.717 -9.952 1.00 0.00 C ATOM 611 C GLY B 20 -3.036 -14.242 -10.950 1.00 0.00 C ATOM 612 O GLY B 20 -3.232 -13.044 -11.156 1.00 0.00 O ATOM 0 H GLY B 20 -0.839 -13.309 -8.906 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.030 -14.880 -10.480 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.270 -15.677 -9.533 1.00 0.00 H new ATOM 616 N GLU B 21 -3.763 -15.189 -11.545 1.00 0.00 N ATOM 617 CA GLU B 21 -4.830 -14.929 -12.530 1.00 0.00 C ATOM 618 C GLU B 21 -6.131 -14.333 -11.941 1.00 0.00 C ATOM 619 O GLU B 21 -7.084 -14.072 -12.684 1.00 0.00 O ATOM 620 CB GLU B 21 -5.100 -16.218 -13.330 1.00 0.00 C ATOM 621 CG GLU B 21 -5.732 -17.339 -12.493 1.00 0.00 C ATOM 622 CD GLU B 21 -5.957 -18.608 -13.339 1.00 0.00 C ATOM 623 OE1 GLU B 21 -7.039 -18.748 -13.961 1.00 0.00 O ATOM 624 OE2 GLU B 21 -5.056 -19.481 -13.382 1.00 0.00 O ATOM 0 H GLU B 21 -3.628 -16.182 -11.356 1.00 0.00 H new ATOM 0 HA GLU B 21 -4.464 -14.144 -13.192 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.759 -15.985 -14.167 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.162 -16.577 -13.753 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.086 -17.573 -11.647 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.683 -16.999 -12.083 1.00 0.00 H new ATOM 631 N ARG B 22 -6.193 -14.130 -10.618 1.00 0.00 N ATOM 632 CA ARG B 22 -7.380 -13.652 -9.889 1.00 0.00 C ATOM 633 C ARG B 22 -7.584 -12.138 -10.043 1.00 0.00 C ATOM 634 O ARG B 22 -6.628 -11.382 -10.229 1.00 0.00 O ATOM 635 CB ARG B 22 -7.311 -14.089 -8.412 1.00 0.00 C ATOM 636 CG ARG B 22 -6.991 -15.578 -8.178 1.00 0.00 C ATOM 637 CD ARG B 22 -7.978 -16.523 -8.877 1.00 0.00 C ATOM 638 NE ARG B 22 -7.655 -17.937 -8.598 1.00 0.00 N ATOM 639 CZ ARG B 22 -8.241 -19.000 -9.116 1.00 0.00 C ATOM 640 NH1 ARG B 22 -9.220 -18.905 -9.974 1.00 0.00 N ATOM 641 NH2 ARG B 22 -7.847 -20.195 -8.782 1.00 0.00 N ATOM 0 H ARG B 22 -5.395 -14.298 -10.005 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.260 -14.116 -10.334 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.554 -13.488 -7.908 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -8.266 -13.861 -7.938 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.982 -15.787 -8.535 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.999 -15.781 -7.107 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.992 -16.306 -8.542 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -7.954 -16.347 -9.952 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.899 -18.110 -7.935 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.556 -17.987 -10.265 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.649 -19.749 -10.354 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -7.082 -20.313 -8.117 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -8.303 -21.014 -9.185 1.00 0.00 H new ATOM 655 N GLY B 23 -8.842 -11.701 -9.997 1.00 0.00 N ATOM 656 CA GLY B 23 -9.269 -10.325 -10.280 1.00 0.00 C ATOM 657 C GLY B 23 -8.949 -9.305 -9.176 1.00 0.00 C ATOM 658 O GLY B 23 -9.858 -8.840 -8.483 1.00 0.00 O ATOM 0 H GLY B 23 -9.621 -12.313 -9.754 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.795 -9.997 -11.205 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.345 -10.323 -10.455 1.00 0.00 H new ATOM 662 N PHE B 24 -7.674 -8.925 -9.039 1.00 0.00 N ATOM 663 CA PHE B 24 -7.229 -7.813 -8.189 1.00 0.00 C ATOM 664 C PHE B 24 -7.833 -6.463 -8.630 1.00 0.00 C ATOM 665 O PHE B 24 -8.286 -6.304 -9.770 1.00 0.00 O ATOM 666 CB PHE B 24 -5.691 -7.743 -8.178 1.00 0.00 C ATOM 667 CG PHE B 24 -5.023 -7.475 -9.515 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.889 -6.157 -9.993 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.500 -8.546 -10.265 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.247 -5.915 -11.221 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.857 -8.302 -11.489 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.729 -6.987 -11.969 1.00 0.00 C ATOM 0 H PHE B 24 -6.907 -9.390 -9.525 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.588 -8.005 -7.178 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.389 -6.961 -7.481 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.308 -8.685 -7.786 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.279 -5.332 -9.416 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.594 -9.557 -9.898 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.152 -4.904 -11.590 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.460 -9.126 -12.063 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.234 -6.800 -12.910 1.00 0.00 H new ATOM 682 N PHE B 25 -7.803 -5.471 -7.736 1.00 0.00 N ATOM 683 CA PHE B 25 -8.204 -4.084 -8.019 1.00 0.00 C ATOM 684 C PHE B 25 -7.007 -3.116 -8.005 1.00 0.00 C ATOM 685 O PHE B 25 -6.011 -3.345 -7.320 1.00 0.00 O ATOM 686 CB PHE B 25 -9.348 -3.652 -7.088 1.00 0.00 C ATOM 687 CG PHE B 25 -9.034 -3.622 -5.600 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.206 -4.782 -4.820 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.613 -2.428 -4.986 1.00 0.00 C ATOM 690 CE1 PHE B 25 -8.953 -4.750 -3.437 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.358 -2.395 -3.600 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.534 -3.554 -2.825 1.00 0.00 C ATOM 0 H PHE B 25 -7.493 -5.609 -6.774 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.590 -4.043 -9.038 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.675 -2.657 -7.388 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.190 -4.326 -7.246 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.533 -5.700 -5.286 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.485 -1.534 -5.578 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.080 -5.644 -2.844 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.027 -1.479 -3.134 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.348 -3.527 -1.761 1.00 0.00 H new ATOM 702 N TYR B 26 -7.096 -2.038 -8.790 1.00 0.00 N ATOM 703 CA TYR B 26 -6.037 -1.044 -8.985 1.00 0.00 C ATOM 704 C TYR B 26 -6.622 0.378 -9.014 1.00 0.00 C ATOM 705 O TYR B 26 -7.676 0.609 -9.611 1.00 0.00 O ATOM 706 CB TYR B 26 -5.309 -1.393 -10.291 1.00 0.00 C ATOM 707 CG TYR B 26 -4.246 -0.398 -10.709 1.00 0.00 C ATOM 708 CD1 TYR B 26 -3.081 -0.257 -9.937 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.424 0.375 -11.871 1.00 0.00 C ATOM 710 CE1 TYR B 26 -2.092 0.667 -10.321 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.411 1.264 -12.288 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.247 1.423 -11.500 1.00 0.00 C ATOM 713 OH TYR B 26 -1.273 2.301 -11.871 1.00 0.00 O ATOM 0 H TYR B 26 -7.938 -1.826 -9.326 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.329 -1.065 -8.156 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.846 -2.374 -10.182 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.045 -1.475 -11.091 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.945 -0.857 -9.050 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.336 0.288 -12.443 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.211 0.797 -9.710 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.524 1.821 -13.206 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.532 2.742 -12.707 1.00 0.00 H new