USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 28 LYS NZ :NH3+ -144:sc= -0.481 (180deg=-1.57!) USER MOD Set 1.2: A 56 ASN : amide:sc= -4.57! C(o=-5.1!,f=-6.6!) USER MOD Set 2.1: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -167:sc= 0 (180deg=-0.0721) USER MOD Single : A 26 CYS SG : rot 110:sc= -3.98 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -16:sc= 0.113 USER MOD Single : A 35 ASN : amide:sc= -1.37 K(o=-1.4,f=-3.2!) USER MOD Single : A 36 SER OG : rot 76:sc= 0.006 USER MOD Single : A 43 ASN : amide:sc=-0.00751 X(o=-0.0075,f=0) USER MOD Single : A 46 MET CE :methyl -110:sc= -2.47 (180deg=-6.7!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -15.2! C(o=-15!,f=-16!) USER MOD Single : A 49 MET CE :methyl 171:sc= 0 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.907 12.526 2.203 1.00 0.00 N ATOM 67 CA LEU A 8 2.967 11.511 1.759 1.00 0.00 C ATOM 68 C LEU A 8 1.552 12.093 1.769 1.00 0.00 C ATOM 69 O LEU A 8 1.212 12.891 2.641 1.00 0.00 O ATOM 70 CB LEU A 8 3.116 10.239 2.597 1.00 0.00 C ATOM 71 CG LEU A 8 3.272 8.934 1.814 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.673 8.823 1.209 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.928 7.726 2.688 1.00 0.00 C ATOM 0 HA LEU A 8 3.183 11.215 0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.983 10.355 3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.243 10.149 3.244 1.00 0.00 H new ATOM 0 HG LEU A 8 2.563 8.945 0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.758 7.887 0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.844 9.660 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.416 8.843 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.047 6.811 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.595 7.698 3.550 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.896 7.807 3.031 1.00 0.00 H new ATOM 85 N ASP A 9 0.766 11.670 0.790 1.00 0.00 N ATOM 86 CA ASP A 9 -0.605 12.139 0.676 1.00 0.00 C ATOM 87 C ASP A 9 -1.553 11.070 1.223 1.00 0.00 C ATOM 88 O ASP A 9 -1.691 9.998 0.634 1.00 0.00 O ATOM 89 CB ASP A 9 -0.978 12.400 -0.785 1.00 0.00 C ATOM 90 CG ASP A 9 -1.582 13.777 -1.062 1.00 0.00 C ATOM 91 OD1 ASP A 9 -0.843 14.769 -0.877 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.769 13.808 -1.452 1.00 0.00 O ATOM 0 H ASP A 9 1.052 11.008 0.069 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.692 13.067 1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.085 12.281 -1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.688 11.637 -1.105 1.00 0.00 H new ATOM 97 N GLU A 10 -2.181 11.398 2.342 1.00 0.00 N ATOM 98 CA GLU A 10 -3.112 10.479 2.974 1.00 0.00 C ATOM 99 C GLU A 10 -4.420 10.420 2.183 1.00 0.00 C ATOM 100 O GLU A 10 -5.013 9.353 2.036 1.00 0.00 O ATOM 101 CB GLU A 10 -3.369 10.874 4.430 1.00 0.00 C ATOM 102 CG GLU A 10 -4.081 12.225 4.514 1.00 0.00 C ATOM 103 CD GLU A 10 -4.445 12.564 5.961 1.00 0.00 C ATOM 104 OE1 GLU A 10 -3.499 12.713 6.765 1.00 0.00 O ATOM 105 OE2 GLU A 10 -5.661 12.667 6.231 1.00 0.00 O ATOM 0 H GLU A 10 -2.064 12.287 2.827 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.666 9.484 2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.974 10.109 4.917 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.423 10.923 4.970 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.439 13.005 4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.984 12.203 3.904 1.00 0.00 H new ATOM 112 N SER A 11 -4.832 11.581 1.695 1.00 0.00 N ATOM 113 CA SER A 11 -6.059 11.676 0.923 1.00 0.00 C ATOM 114 C SER A 11 -6.102 10.565 -0.128 1.00 0.00 C ATOM 115 O SER A 11 -7.162 10.003 -0.399 1.00 0.00 O ATOM 116 CB SER A 11 -6.185 13.046 0.253 1.00 0.00 C ATOM 117 OG SER A 11 -6.645 14.043 1.161 1.00 0.00 O ATOM 0 H SER A 11 -4.337 12.464 1.820 1.00 0.00 H new ATOM 0 HA SER A 11 -6.902 11.557 1.604 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.217 13.342 -0.151 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.874 12.976 -0.589 1.00 0.00 H new ATOM 0 HG SER A 11 -6.711 14.903 0.696 1.00 0.00 H new ATOM 123 N VAL A 12 -4.937 10.282 -0.692 1.00 0.00 N ATOM 124 CA VAL A 12 -4.829 9.249 -1.708 1.00 0.00 C ATOM 125 C VAL A 12 -4.991 7.876 -1.052 1.00 0.00 C ATOM 126 O VAL A 12 -5.743 7.035 -1.541 1.00 0.00 O ATOM 127 CB VAL A 12 -3.508 9.397 -2.467 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.188 8.130 -3.262 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.535 10.625 -3.378 1.00 0.00 C ATOM 0 H VAL A 12 -4.060 10.750 -0.465 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.625 9.353 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.714 9.541 -1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.245 8.262 -3.792 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.106 7.284 -2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.985 7.941 -3.981 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.585 10.707 -3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.344 10.524 -4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.695 11.520 -2.777 1.00 0.00 H new ATOM 139 N ILE A 13 -4.272 7.692 0.046 1.00 0.00 N ATOM 140 CA ILE A 13 -4.326 6.435 0.774 1.00 0.00 C ATOM 141 C ILE A 13 -5.777 6.133 1.153 1.00 0.00 C ATOM 142 O ILE A 13 -6.284 5.048 0.869 1.00 0.00 O ATOM 143 CB ILE A 13 -3.372 6.467 1.970 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.938 6.752 1.519 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.472 5.177 2.785 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.147 7.459 2.622 1.00 0.00 C ATOM 0 H ILE A 13 -3.649 8.392 0.449 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.983 5.614 0.144 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.672 7.285 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.444 5.817 1.254 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.951 7.371 0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.784 5.226 3.629 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.491 5.058 3.154 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.213 4.327 2.154 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.131 7.650 2.276 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.631 8.405 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.115 6.827 3.509 1.00 0.00 H new ATOM 158 N ILE A 14 -6.406 7.111 1.788 1.00 0.00 N ATOM 159 CA ILE A 14 -7.789 6.963 2.209 1.00 0.00 C ATOM 160 C ILE A 14 -8.604 6.359 1.063 1.00 0.00 C ATOM 161 O ILE A 14 -9.252 5.328 1.234 1.00 0.00 O ATOM 162 CB ILE A 14 -8.339 8.297 2.719 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.910 8.549 4.166 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.858 8.363 2.551 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.693 9.474 4.224 1.00 0.00 C ATOM 0 H ILE A 14 -5.983 8.009 2.021 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.860 6.273 3.050 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.913 9.097 2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.736 8.993 4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.674 7.601 4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.224 9.321 2.921 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.112 8.261 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.322 7.555 3.116 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.409 9.637 5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.862 9.016 3.688 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.940 10.430 3.762 1.00 0.00 H new ATOM 177 N GLN A 15 -8.545 7.028 -0.079 1.00 0.00 N ATOM 178 CA GLN A 15 -9.270 6.570 -1.252 1.00 0.00 C ATOM 179 C GLN A 15 -9.004 5.083 -1.494 1.00 0.00 C ATOM 180 O GLN A 15 -9.928 4.272 -1.469 1.00 0.00 O ATOM 181 CB GLN A 15 -8.900 7.400 -2.483 1.00 0.00 C ATOM 182 CG GLN A 15 -9.138 8.891 -2.232 1.00 0.00 C ATOM 183 CD GLN A 15 -10.120 9.470 -3.253 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.284 9.699 -2.972 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.586 9.692 -4.450 1.00 0.00 N ATOM 0 H GLN A 15 -8.007 7.883 -0.217 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.337 6.703 -1.071 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.853 7.233 -2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.492 7.073 -3.338 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.528 9.036 -1.225 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.191 9.428 -2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.603 9.477 -4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.159 10.077 -5.201 1.00 0.00 H new ATOM 194 N LEU A 16 -7.737 4.771 -1.722 1.00 0.00 N ATOM 195 CA LEU A 16 -7.338 3.395 -1.968 1.00 0.00 C ATOM 196 C LEU A 16 -7.971 2.489 -0.910 1.00 0.00 C ATOM 197 O LEU A 16 -8.596 1.483 -1.244 1.00 0.00 O ATOM 198 CB LEU A 16 -5.813 3.284 -2.040 1.00 0.00 C ATOM 199 CG LEU A 16 -5.127 4.152 -3.097 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.642 4.335 -2.777 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.345 3.582 -4.500 1.00 0.00 C ATOM 0 H LEU A 16 -6.973 5.447 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.705 3.059 -2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.403 3.543 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.553 2.243 -2.229 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.585 5.141 -3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.178 4.956 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.536 4.818 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.152 3.361 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.847 4.218 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.931 2.575 -4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.413 3.547 -4.716 1.00 0.00 H new ATOM 213 N VAL A 17 -7.787 2.877 0.343 1.00 0.00 N ATOM 214 CA VAL A 17 -8.332 2.111 1.451 1.00 0.00 C ATOM 215 C VAL A 17 -9.857 2.065 1.332 1.00 0.00 C ATOM 216 O VAL A 17 -10.482 1.070 1.696 1.00 0.00 O ATOM 217 CB VAL A 17 -7.854 2.700 2.780 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.597 2.069 3.959 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.340 2.541 2.937 1.00 0.00 C ATOM 0 H VAL A 17 -7.268 3.712 0.616 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.972 1.083 1.418 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.080 3.766 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.238 2.506 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.666 2.257 3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.417 0.994 3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.026 2.968 3.890 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.081 1.483 2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.833 3.059 2.123 1.00 0.00 H new ATOM 229 N GLU A 18 -10.412 3.154 0.821 1.00 0.00 N ATOM 230 CA GLU A 18 -11.851 3.251 0.650 1.00 0.00 C ATOM 231 C GLU A 18 -12.345 2.170 -0.314 1.00 0.00 C ATOM 232 O GLU A 18 -13.421 1.606 -0.123 1.00 0.00 O ATOM 233 CB GLU A 18 -12.254 4.644 0.163 1.00 0.00 C ATOM 234 CG GLU A 18 -13.195 5.323 1.160 1.00 0.00 C ATOM 235 CD GLU A 18 -14.494 4.531 1.314 1.00 0.00 C ATOM 236 OE1 GLU A 18 -14.504 3.617 2.167 1.00 0.00 O ATOM 237 OE2 GLU A 18 -15.449 4.857 0.576 1.00 0.00 O ATOM 0 H GLU A 18 -9.890 3.977 0.520 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.323 3.091 1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.363 5.256 0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.742 4.566 -0.808 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.702 5.412 2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.420 6.335 0.823 1.00 0.00 H new ATOM 244 N MET A 19 -11.533 1.913 -1.330 1.00 0.00 N ATOM 245 CA MET A 19 -11.874 0.910 -2.324 1.00 0.00 C ATOM 246 C MET A 19 -11.884 -0.491 -1.709 1.00 0.00 C ATOM 247 O MET A 19 -12.531 -1.398 -2.231 1.00 0.00 O ATOM 248 CB MET A 19 -10.857 0.957 -3.467 1.00 0.00 C ATOM 249 CG MET A 19 -11.250 2.008 -4.507 1.00 0.00 C ATOM 250 SD MET A 19 -11.190 1.299 -6.144 1.00 0.00 S ATOM 251 CE MET A 19 -9.456 1.515 -6.511 1.00 0.00 C ATOM 0 H MET A 19 -10.641 2.382 -1.486 1.00 0.00 H new ATOM 0 HA MET A 19 -12.872 1.128 -2.704 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.868 1.185 -3.070 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.792 -0.022 -3.941 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.253 2.380 -4.299 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.575 2.862 -4.446 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.243 1.123 -7.505 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.206 2.576 -6.478 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.859 0.979 -5.774 1.00 0.00 H new ATOM 261 N GLY A 20 -11.161 -0.624 -0.606 1.00 0.00 N ATOM 262 CA GLY A 20 -11.079 -1.898 0.086 1.00 0.00 C ATOM 263 C GLY A 20 -9.645 -2.431 0.087 1.00 0.00 C ATOM 264 O GLY A 20 -9.412 -3.599 -0.220 1.00 0.00 O ATOM 0 H GLY A 20 -10.627 0.130 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.428 -1.782 1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.739 -2.620 -0.395 1.00 0.00 H new ATOM 268 N PHE A 21 -8.720 -1.548 0.436 1.00 0.00 N ATOM 269 CA PHE A 21 -7.315 -1.914 0.481 1.00 0.00 C ATOM 270 C PHE A 21 -6.712 -1.608 1.853 1.00 0.00 C ATOM 271 O PHE A 21 -7.205 -0.741 2.572 1.00 0.00 O ATOM 272 CB PHE A 21 -6.599 -1.072 -0.577 1.00 0.00 C ATOM 273 CG PHE A 21 -6.633 -1.677 -1.982 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.277 -2.976 -2.172 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.019 -0.916 -3.041 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.309 -3.537 -3.476 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.051 -1.477 -4.345 1.00 0.00 C ATOM 278 CZ PHE A 21 -6.695 -2.776 -4.535 1.00 0.00 C ATOM 0 H PHE A 21 -8.917 -0.580 0.690 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.203 -2.982 0.295 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.054 -0.082 -0.608 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.560 -0.936 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.970 -3.580 -1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.301 0.115 -2.890 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.027 -4.568 -3.627 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.358 -0.873 -5.186 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.719 -3.203 -5.527 1.00 0.00 H new ATOM 288 N PRO A 22 -5.626 -2.357 2.184 1.00 0.00 N ATOM 289 CA PRO A 22 -4.951 -2.175 3.458 1.00 0.00 C ATOM 290 C PRO A 22 -4.111 -0.896 3.455 1.00 0.00 C ATOM 291 O PRO A 22 -3.259 -0.711 2.587 1.00 0.00 O ATOM 292 CB PRO A 22 -4.118 -3.432 3.645 1.00 0.00 C ATOM 293 CG PRO A 22 -3.993 -4.059 2.266 1.00 0.00 C ATOM 294 CD PRO A 22 -5.015 -3.394 1.358 1.00 0.00 C ATOM 0 HA PRO A 22 -5.646 -2.047 4.288 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.137 -3.193 4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.597 -4.118 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.986 -3.920 1.873 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.170 -5.133 2.318 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.541 -2.968 0.474 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.758 -4.110 1.007 1.00 0.00 H new ATOM 302 N MET A 23 -4.382 -0.046 4.434 1.00 0.00 N ATOM 303 CA MET A 23 -3.662 1.210 4.556 1.00 0.00 C ATOM 304 C MET A 23 -2.161 1.005 4.341 1.00 0.00 C ATOM 305 O MET A 23 -1.582 1.558 3.407 1.00 0.00 O ATOM 306 CB MET A 23 -3.902 1.805 5.945 1.00 0.00 C ATOM 307 CG MET A 23 -4.088 3.322 5.867 1.00 0.00 C ATOM 308 SD MET A 23 -5.753 3.758 6.338 1.00 0.00 S ATOM 309 CE MET A 23 -5.686 5.527 6.110 1.00 0.00 C ATOM 0 H MET A 23 -5.091 -0.202 5.151 1.00 0.00 H new ATOM 0 HA MET A 23 -4.030 1.893 3.790 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.785 1.349 6.392 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.059 1.571 6.595 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.374 3.818 6.524 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.885 3.670 4.854 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.559 5.987 6.574 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.780 5.919 6.572 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.678 5.756 5.044 1.00 0.00 H new ATOM 319 N ASP A 24 -1.573 0.208 5.222 1.00 0.00 N ATOM 320 CA ASP A 24 -0.151 -0.077 5.140 1.00 0.00 C ATOM 321 C ASP A 24 0.243 -0.271 3.675 1.00 0.00 C ATOM 322 O ASP A 24 1.131 0.415 3.171 1.00 0.00 O ATOM 323 CB ASP A 24 0.198 -1.360 5.897 1.00 0.00 C ATOM 324 CG ASP A 24 -0.973 -2.319 6.118 1.00 0.00 C ATOM 325 OD1 ASP A 24 -1.220 -3.134 5.202 1.00 0.00 O ATOM 326 OD2 ASP A 24 -1.596 -2.217 7.197 1.00 0.00 O ATOM 0 H ASP A 24 -2.056 -0.249 5.996 1.00 0.00 H new ATOM 0 HA ASP A 24 0.387 0.761 5.583 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.980 -1.886 5.349 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.615 -1.090 6.867 1.00 0.00 H new ATOM 331 N ALA A 25 -0.436 -1.210 3.032 1.00 0.00 N ATOM 332 CA ALA A 25 -0.168 -1.503 1.634 1.00 0.00 C ATOM 333 C ALA A 25 -0.398 -0.241 0.800 1.00 0.00 C ATOM 334 O ALA A 25 0.380 0.060 -0.105 1.00 0.00 O ATOM 335 CB ALA A 25 -1.047 -2.670 1.180 1.00 0.00 C ATOM 0 H ALA A 25 -1.171 -1.778 3.453 1.00 0.00 H new ATOM 0 HA ALA A 25 0.871 -1.804 1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.846 -2.890 0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.825 -3.549 1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.097 -2.403 1.300 1.00 0.00 H new ATOM 341 N CYS A 26 -1.469 0.464 1.134 1.00 0.00 N ATOM 342 CA CYS A 26 -1.811 1.687 0.427 1.00 0.00 C ATOM 343 C CYS A 26 -0.642 2.664 0.565 1.00 0.00 C ATOM 344 O CYS A 26 -0.277 3.341 -0.395 1.00 0.00 O ATOM 345 CB CYS A 26 -3.121 2.288 0.937 1.00 0.00 C ATOM 346 SG CYS A 26 -4.545 1.413 0.190 1.00 0.00 S ATOM 0 H CYS A 26 -2.112 0.212 1.885 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.976 1.466 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.167 2.212 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.165 3.349 0.689 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.146 0.706 1.100 1.00 0.00 H new ATOM 352 N ARG A 27 -0.087 2.707 1.768 1.00 0.00 N ATOM 353 CA ARG A 27 1.033 3.590 2.044 1.00 0.00 C ATOM 354 C ARG A 27 2.262 3.156 1.242 1.00 0.00 C ATOM 355 O ARG A 27 3.042 3.995 0.794 1.00 0.00 O ATOM 356 CB ARG A 27 1.379 3.591 3.534 1.00 0.00 C ATOM 357 CG ARG A 27 0.610 4.687 4.275 1.00 0.00 C ATOM 358 CD ARG A 27 0.521 4.378 5.771 1.00 0.00 C ATOM 359 NE ARG A 27 1.339 5.345 6.537 1.00 0.00 N ATOM 360 CZ ARG A 27 1.831 5.109 7.761 1.00 0.00 C ATOM 361 NH1 ARG A 27 1.591 3.937 8.365 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.564 6.044 8.380 1.00 0.00 N ATOM 0 H ARG A 27 -0.392 2.144 2.562 1.00 0.00 H new ATOM 0 HA ARG A 27 0.741 4.598 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.142 2.619 3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.451 3.744 3.662 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.105 5.647 4.127 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.393 4.778 3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.517 4.427 6.100 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.869 3.363 5.962 1.00 0.00 H new ATOM 0 HE ARG A 27 1.541 6.247 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.034 3.225 7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.965 3.757 9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.748 6.936 7.920 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.938 5.864 9.312 1.00 0.00 H new ATOM 376 N LYS A 28 2.395 1.847 1.087 1.00 0.00 N ATOM 377 CA LYS A 28 3.516 1.292 0.347 1.00 0.00 C ATOM 378 C LYS A 28 3.531 1.881 -1.065 1.00 0.00 C ATOM 379 O LYS A 28 4.559 2.377 -1.523 1.00 0.00 O ATOM 380 CB LYS A 28 3.471 -0.237 0.375 1.00 0.00 C ATOM 381 CG LYS A 28 3.858 -0.771 1.755 1.00 0.00 C ATOM 382 CD LYS A 28 4.498 -2.157 1.647 1.00 0.00 C ATOM 383 CE LYS A 28 3.512 -3.171 1.062 1.00 0.00 C ATOM 384 NZ LYS A 28 4.037 -3.733 -0.203 1.00 0.00 N ATOM 0 H LYS A 28 1.746 1.155 1.461 1.00 0.00 H new ATOM 0 HA LYS A 28 4.459 1.569 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.469 -0.580 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.150 -0.638 -0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.554 -0.082 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.973 -0.823 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.387 -2.103 1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.825 -2.489 2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.338 -3.973 1.779 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.550 -2.690 0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.251 -3.891 -0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.715 -3.066 -0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.514 -4.637 -0.010 1.00 0.00 H new ATOM 398 N ALA A 29 2.379 1.807 -1.716 1.00 0.00 N ATOM 399 CA ALA A 29 2.247 2.327 -3.066 1.00 0.00 C ATOM 400 C ALA A 29 2.743 3.774 -3.102 1.00 0.00 C ATOM 401 O ALA A 29 3.778 4.065 -3.699 1.00 0.00 O ATOM 402 CB ALA A 29 0.793 2.197 -3.524 1.00 0.00 C ATOM 0 H ALA A 29 1.528 1.394 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 29 2.860 1.752 -3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.694 2.587 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.499 1.147 -3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.148 2.764 -2.852 1.00 0.00 H new ATOM 408 N VAL A 30 1.980 4.643 -2.454 1.00 0.00 N ATOM 409 CA VAL A 30 2.328 6.052 -2.404 1.00 0.00 C ATOM 410 C VAL A 30 3.834 6.194 -2.172 1.00 0.00 C ATOM 411 O VAL A 30 4.533 6.815 -2.971 1.00 0.00 O ATOM 412 CB VAL A 30 1.490 6.761 -1.338 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.885 8.234 -1.220 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.005 6.616 -1.630 1.00 0.00 C ATOM 0 H VAL A 30 1.122 4.398 -1.959 1.00 0.00 H new ATOM 0 HA VAL A 30 2.098 6.535 -3.354 1.00 0.00 H new ATOM 0 HB VAL A 30 1.692 6.282 -0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.274 8.714 -0.456 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.937 8.308 -0.943 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.726 8.731 -2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.578 7.129 -0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.230 7.056 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.273 5.560 -1.639 1.00 0.00 H new ATOM 424 N TYR A 31 4.289 5.606 -1.075 1.00 0.00 N ATOM 425 CA TYR A 31 5.699 5.658 -0.728 1.00 0.00 C ATOM 426 C TYR A 31 6.574 5.323 -1.938 1.00 0.00 C ATOM 427 O TYR A 31 7.238 6.200 -2.490 1.00 0.00 O ATOM 428 CB TYR A 31 5.908 4.591 0.348 1.00 0.00 C ATOM 429 CG TYR A 31 7.376 4.335 0.693 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.200 5.389 1.030 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.876 3.049 0.668 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.582 5.148 1.354 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.258 2.807 0.993 1.00 0.00 C ATOM 434 CZ TYR A 31 10.043 3.869 1.320 1.00 0.00 C ATOM 435 OH TYR A 31 11.348 3.641 1.626 1.00 0.00 O ATOM 0 H TYR A 31 3.706 5.091 -0.415 1.00 0.00 H new ATOM 0 HA TYR A 31 5.974 6.656 -0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.380 4.893 1.252 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.456 3.658 0.012 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.808 6.395 1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.231 2.224 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.238 5.964 1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.662 1.806 0.977 1.00 0.00 H new ATOM 0 HH TYR A 31 11.536 2.681 1.561 1.00 0.00 H new ATOM 445 N TYR A 32 6.547 4.053 -2.314 1.00 0.00 N ATOM 446 CA TYR A 32 7.330 3.592 -3.448 1.00 0.00 C ATOM 447 C TYR A 32 7.184 4.543 -4.638 1.00 0.00 C ATOM 448 O TYR A 32 8.177 5.058 -5.150 1.00 0.00 O ATOM 449 CB TYR A 32 6.756 2.226 -3.828 1.00 0.00 C ATOM 450 CG TYR A 32 7.191 1.088 -2.903 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.533 0.850 -2.685 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.242 0.299 -2.285 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.943 -0.221 -1.814 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.651 -0.772 -1.414 1.00 0.00 C ATOM 455 CZ TYR A 32 7.982 -0.979 -1.222 1.00 0.00 C ATOM 456 OH TYR A 32 8.369 -1.990 -0.399 1.00 0.00 O ATOM 0 H TYR A 32 5.995 3.329 -1.854 1.00 0.00 H new ATOM 0 HA TYR A 32 8.388 3.544 -3.191 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.668 2.287 -3.825 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.059 1.987 -4.848 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.276 1.467 -3.168 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.192 0.485 -2.455 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.990 -0.418 -1.635 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.918 -1.397 -0.924 1.00 0.00 H new ATOM 0 HH TYR A 32 7.577 -2.446 -0.046 1.00 0.00 H new ATOM 466 N THR A 33 5.939 4.746 -5.042 1.00 0.00 N ATOM 467 CA THR A 33 5.651 5.626 -6.162 1.00 0.00 C ATOM 468 C THR A 33 6.191 7.031 -5.890 1.00 0.00 C ATOM 469 O THR A 33 6.428 7.800 -6.820 1.00 0.00 O ATOM 470 CB THR A 33 4.142 5.593 -6.413 1.00 0.00 C ATOM 471 OG1 THR A 33 3.583 6.184 -5.243 1.00 0.00 O ATOM 472 CG2 THR A 33 3.580 4.170 -6.417 1.00 0.00 C ATOM 0 H THR A 33 5.119 4.317 -4.614 1.00 0.00 H new ATOM 0 HA THR A 33 6.154 5.289 -7.069 1.00 0.00 H new ATOM 0 HB THR A 33 3.922 6.072 -7.367 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.255 6.197 -4.530 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.506 4.204 -6.599 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.064 3.590 -7.203 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.770 3.701 -5.451 1.00 0.00 H new ATOM 480 N GLY A 34 6.370 7.324 -4.610 1.00 0.00 N ATOM 481 CA GLY A 34 6.878 8.623 -4.203 1.00 0.00 C ATOM 482 C GLY A 34 5.793 9.696 -4.317 1.00 0.00 C ATOM 483 O GLY A 34 6.069 10.821 -4.730 1.00 0.00 O ATOM 0 H GLY A 34 6.172 6.684 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.237 8.571 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.731 8.895 -4.825 1.00 0.00 H new ATOM 487 N ASN A 35 4.582 9.309 -3.945 1.00 0.00 N ATOM 488 CA ASN A 35 3.454 10.224 -4.000 1.00 0.00 C ATOM 489 C ASN A 35 3.420 10.902 -5.372 1.00 0.00 C ATOM 490 O ASN A 35 4.016 11.962 -5.559 1.00 0.00 O ATOM 491 CB ASN A 35 3.578 11.316 -2.936 1.00 0.00 C ATOM 492 CG ASN A 35 2.292 12.140 -2.844 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.419 12.073 -3.693 1.00 0.00 O ATOM 494 ND2 ASN A 35 2.226 12.920 -1.769 1.00 0.00 N ATOM 0 H ASN A 35 4.357 8.374 -3.604 1.00 0.00 H new ATOM 0 HA ASN A 35 2.545 9.650 -3.823 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.794 10.863 -1.968 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.417 11.970 -3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.408 13.510 -1.617 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.993 12.928 -1.097 1.00 0.00 H new ATOM 501 N SER A 36 2.718 10.262 -6.295 1.00 0.00 N ATOM 502 CA SER A 36 2.598 10.790 -7.643 1.00 0.00 C ATOM 503 C SER A 36 1.133 11.099 -7.957 1.00 0.00 C ATOM 504 O SER A 36 0.832 12.089 -8.621 1.00 0.00 O ATOM 505 CB SER A 36 3.166 9.810 -8.671 1.00 0.00 C ATOM 506 OG SER A 36 4.460 9.341 -8.304 1.00 0.00 O ATOM 0 H SER A 36 2.226 9.383 -6.136 1.00 0.00 H new ATOM 0 HA SER A 36 3.177 11.712 -7.701 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.489 8.962 -8.776 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.220 10.297 -9.645 1.00 0.00 H new ATOM 0 HG SER A 36 4.376 8.673 -7.592 1.00 0.00 H new ATOM 512 N GLY A 37 0.260 10.232 -7.464 1.00 0.00 N ATOM 513 CA GLY A 37 -1.166 10.400 -7.683 1.00 0.00 C ATOM 514 C GLY A 37 -1.920 9.097 -7.408 1.00 0.00 C ATOM 515 O GLY A 37 -1.340 8.014 -7.475 1.00 0.00 O ATOM 0 H GLY A 37 0.513 9.411 -6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.547 11.189 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.345 10.718 -8.710 1.00 0.00 H new ATOM 519 N ALA A 38 -3.201 9.244 -7.105 1.00 0.00 N ATOM 520 CA ALA A 38 -4.040 8.093 -6.820 1.00 0.00 C ATOM 521 C ALA A 38 -3.827 7.032 -7.901 1.00 0.00 C ATOM 522 O ALA A 38 -3.414 5.912 -7.604 1.00 0.00 O ATOM 523 CB ALA A 38 -5.501 8.537 -6.719 1.00 0.00 C ATOM 0 H ALA A 38 -3.679 10.144 -7.051 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.768 7.648 -5.863 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.130 7.673 -6.505 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.604 9.268 -5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.811 8.987 -7.662 1.00 0.00 H new ATOM 529 N GLU A 39 -4.118 7.422 -9.133 1.00 0.00 N ATOM 530 CA GLU A 39 -3.963 6.518 -10.261 1.00 0.00 C ATOM 531 C GLU A 39 -2.530 5.986 -10.322 1.00 0.00 C ATOM 532 O GLU A 39 -2.310 4.777 -10.276 1.00 0.00 O ATOM 533 CB GLU A 39 -4.349 7.205 -11.572 1.00 0.00 C ATOM 534 CG GLU A 39 -5.835 7.005 -11.879 1.00 0.00 C ATOM 535 CD GLU A 39 -6.044 5.824 -12.829 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.577 5.935 -13.984 1.00 0.00 O ATOM 537 OE2 GLU A 39 -6.665 4.837 -12.380 1.00 0.00 O ATOM 0 H GLU A 39 -4.460 8.352 -9.375 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.638 5.674 -10.120 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.127 8.270 -11.507 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.748 6.803 -12.388 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.382 6.832 -10.952 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.243 7.912 -12.325 1.00 0.00 H new ATOM 544 N ALA A 40 -1.592 6.916 -10.424 1.00 0.00 N ATOM 545 CA ALA A 40 -0.186 6.556 -10.492 1.00 0.00 C ATOM 546 C ALA A 40 0.109 5.471 -9.455 1.00 0.00 C ATOM 547 O ALA A 40 0.499 4.359 -9.808 1.00 0.00 O ATOM 548 CB ALA A 40 0.672 7.807 -10.288 1.00 0.00 C ATOM 0 H ALA A 40 -1.778 7.918 -10.461 1.00 0.00 H new ATOM 0 HA ALA A 40 0.059 6.149 -11.473 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.727 7.537 -10.339 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.446 8.535 -11.067 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.455 8.242 -9.312 1.00 0.00 H new ATOM 554 N ALA A 41 -0.088 5.832 -8.195 1.00 0.00 N ATOM 555 CA ALA A 41 0.152 4.903 -7.104 1.00 0.00 C ATOM 556 C ALA A 41 -0.656 3.626 -7.340 1.00 0.00 C ATOM 557 O ALA A 41 -0.110 2.525 -7.299 1.00 0.00 O ATOM 558 CB ALA A 41 -0.195 5.576 -5.775 1.00 0.00 C ATOM 0 H ALA A 41 -0.411 6.755 -7.906 1.00 0.00 H new ATOM 0 HA ALA A 41 1.205 4.623 -7.062 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.015 4.879 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.427 6.461 -5.642 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.245 5.868 -5.778 1.00 0.00 H new ATOM 564 N MET A 42 -1.945 3.816 -7.582 1.00 0.00 N ATOM 565 CA MET A 42 -2.834 2.693 -7.825 1.00 0.00 C ATOM 566 C MET A 42 -2.137 1.610 -8.650 1.00 0.00 C ATOM 567 O MET A 42 -2.075 0.453 -8.236 1.00 0.00 O ATOM 568 CB MET A 42 -4.080 3.179 -8.569 1.00 0.00 C ATOM 569 CG MET A 42 -5.320 3.095 -7.676 1.00 0.00 C ATOM 570 SD MET A 42 -6.744 2.638 -8.651 1.00 0.00 S ATOM 571 CE MET A 42 -7.715 4.127 -8.498 1.00 0.00 C ATOM 0 H MET A 42 -2.395 4.731 -7.615 1.00 0.00 H new ATOM 0 HA MET A 42 -3.118 2.265 -6.864 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.933 4.208 -8.898 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.231 2.577 -9.465 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.160 2.362 -6.885 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.494 4.055 -7.190 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.647 4.012 -9.052 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.938 4.309 -7.447 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.154 4.970 -8.901 1.00 0.00 H new ATOM 581 N ASN A 43 -1.630 2.023 -9.802 1.00 0.00 N ATOM 582 CA ASN A 43 -0.939 1.102 -10.689 1.00 0.00 C ATOM 583 C ASN A 43 -0.046 0.176 -9.860 1.00 0.00 C ATOM 584 O ASN A 43 -0.185 -1.044 -9.921 1.00 0.00 O ATOM 585 CB ASN A 43 -0.050 1.855 -11.680 1.00 0.00 C ATOM 586 CG ASN A 43 -0.261 1.341 -13.106 1.00 0.00 C ATOM 587 OD1 ASN A 43 0.105 0.230 -13.454 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.870 2.208 -13.909 1.00 0.00 N ATOM 0 H ASN A 43 -1.684 2.983 -10.142 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.690 0.534 -11.238 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.273 2.921 -11.637 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.996 1.737 -11.398 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.057 1.959 -14.880 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.150 3.122 -13.554 1.00 0.00 H new ATOM 595 N TRP A 44 0.852 0.793 -9.106 1.00 0.00 N ATOM 596 CA TRP A 44 1.768 0.040 -8.266 1.00 0.00 C ATOM 597 C TRP A 44 0.956 -1.007 -7.501 1.00 0.00 C ATOM 598 O TRP A 44 1.362 -2.164 -7.406 1.00 0.00 O ATOM 599 CB TRP A 44 2.561 0.971 -7.347 1.00 0.00 C ATOM 600 CG TRP A 44 3.566 0.249 -6.447 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.868 0.030 -6.673 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.295 -0.343 -5.159 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.455 -0.658 -5.630 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.468 -0.892 -4.680 1.00 0.00 C ATOM 605 CE3 TRP A 44 2.099 -0.413 -4.422 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.559 -1.549 -3.447 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.208 -1.073 -3.193 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.380 -1.630 -2.696 1.00 0.00 C ATOM 0 H TRP A 44 0.965 1.806 -9.059 1.00 0.00 H new ATOM 0 HA TRP A 44 2.514 -0.473 -8.873 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.094 1.700 -7.958 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.863 1.528 -6.722 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.393 0.352 -7.560 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.433 -0.942 -5.568 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.170 0.009 -4.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.489 -1.971 -3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.318 -1.155 -2.587 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.382 -2.123 -1.735 1.00 0.00 H new ATOM 619 N VAL A 45 -0.176 -0.563 -6.975 1.00 0.00 N ATOM 620 CA VAL A 45 -1.048 -1.446 -6.221 1.00 0.00 C ATOM 621 C VAL A 45 -1.638 -2.499 -7.162 1.00 0.00 C ATOM 622 O VAL A 45 -1.468 -3.697 -6.942 1.00 0.00 O ATOM 623 CB VAL A 45 -2.118 -0.630 -5.493 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.008 -1.532 -4.636 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.482 0.476 -4.648 1.00 0.00 C ATOM 0 H VAL A 45 -0.509 0.398 -7.056 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.483 -1.975 -5.453 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.748 -0.157 -6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.760 -0.926 -4.130 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.502 -2.266 -5.272 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.397 -2.047 -3.894 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.264 1.041 -4.141 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.817 0.031 -3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -0.911 1.144 -5.293 1.00 0.00 H new ATOM 635 N MET A 46 -2.317 -2.013 -8.190 1.00 0.00 N ATOM 636 CA MET A 46 -2.933 -2.897 -9.166 1.00 0.00 C ATOM 637 C MET A 46 -2.004 -4.063 -9.511 1.00 0.00 C ATOM 638 O MET A 46 -2.468 -5.154 -9.839 1.00 0.00 O ATOM 639 CB MET A 46 -3.257 -2.108 -10.436 1.00 0.00 C ATOM 640 CG MET A 46 -4.226 -0.963 -10.138 1.00 0.00 C ATOM 641 SD MET A 46 -5.673 -1.589 -9.300 1.00 0.00 S ATOM 642 CE MET A 46 -5.854 -0.352 -8.026 1.00 0.00 C ATOM 0 H MET A 46 -2.455 -1.018 -8.369 1.00 0.00 H new ATOM 0 HA MET A 46 -3.849 -3.302 -8.736 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.338 -1.709 -10.865 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.693 -2.774 -11.181 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.735 -0.211 -9.520 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.517 -0.472 -11.066 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.609 -0.789 -7.058 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.181 0.481 -8.229 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.883 0.008 -8.012 1.00 0.00 H new ATOM 652 N SER A 47 -0.710 -3.792 -9.426 1.00 0.00 N ATOM 653 CA SER A 47 0.288 -4.805 -9.726 1.00 0.00 C ATOM 654 C SER A 47 0.668 -5.559 -8.450 1.00 0.00 C ATOM 655 O SER A 47 0.597 -6.786 -8.404 1.00 0.00 O ATOM 656 CB SER A 47 1.530 -4.182 -10.365 1.00 0.00 C ATOM 657 OG SER A 47 1.360 -3.964 -11.763 1.00 0.00 O ATOM 0 H SER A 47 -0.329 -2.886 -9.154 1.00 0.00 H new ATOM 0 HA SER A 47 -0.141 -5.507 -10.441 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.753 -3.234 -9.875 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.388 -4.835 -10.202 1.00 0.00 H new ATOM 0 HG SER A 47 2.174 -3.564 -12.133 1.00 0.00 H new ATOM 663 N HIS A 48 1.065 -4.793 -7.444 1.00 0.00 N ATOM 664 CA HIS A 48 1.457 -5.372 -6.171 1.00 0.00 C ATOM 665 C HIS A 48 0.353 -6.307 -5.671 1.00 0.00 C ATOM 666 O HIS A 48 0.633 -7.411 -5.206 1.00 0.00 O ATOM 667 CB HIS A 48 1.809 -4.278 -5.161 1.00 0.00 C ATOM 668 CG HIS A 48 3.291 -4.018 -5.029 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.034 -4.449 -3.944 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.159 -3.369 -5.857 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.291 -4.070 -4.121 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.366 -3.400 -5.307 1.00 0.00 N ATOM 0 H HIS A 48 1.123 -3.776 -7.485 1.00 0.00 H new ATOM 0 HA HIS A 48 2.360 -5.969 -6.302 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.313 -3.353 -5.455 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.411 -4.557 -4.185 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.907 -2.908 -6.800 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.112 -4.258 -3.445 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.211 -2.990 -5.705 1.00 0.00 H new ATOM 680 N MET A 49 -0.878 -5.830 -5.784 1.00 0.00 N ATOM 681 CA MET A 49 -2.025 -6.610 -5.350 1.00 0.00 C ATOM 682 C MET A 49 -2.042 -7.983 -6.024 1.00 0.00 C ATOM 683 O MET A 49 -2.721 -8.898 -5.560 1.00 0.00 O ATOM 684 CB MET A 49 -3.312 -5.857 -5.691 1.00 0.00 C ATOM 685 CG MET A 49 -3.529 -5.798 -7.205 1.00 0.00 C ATOM 686 SD MET A 49 -5.240 -6.127 -7.590 1.00 0.00 S ATOM 687 CE MET A 49 -5.042 -7.102 -9.072 1.00 0.00 C ATOM 0 H MET A 49 -1.106 -4.914 -6.170 1.00 0.00 H new ATOM 0 HA MET A 49 -1.954 -6.757 -4.272 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.162 -6.349 -5.217 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.264 -4.846 -5.287 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.245 -4.816 -7.583 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.889 -6.528 -7.701 1.00 0.00 H new ATOM 0 HE1 MET A 49 -6.004 -7.527 -9.359 1.00 0.00 H new ATOM 0 HE2 MET A 49 -4.670 -6.469 -9.877 1.00 0.00 H new ATOM 0 HE3 MET A 49 -4.331 -7.907 -8.886 1.00 0.00 H new ATOM 697 N ASP A 50 -1.287 -8.084 -7.108 1.00 0.00 N ATOM 698 CA ASP A 50 -1.207 -9.330 -7.851 1.00 0.00 C ATOM 699 C ASP A 50 -0.841 -10.466 -6.894 1.00 0.00 C ATOM 700 O ASP A 50 -1.498 -11.506 -6.879 1.00 0.00 O ATOM 701 CB ASP A 50 -0.128 -9.257 -8.934 1.00 0.00 C ATOM 702 CG ASP A 50 0.049 -10.535 -9.757 1.00 0.00 C ATOM 703 OD1 ASP A 50 0.199 -11.602 -9.123 1.00 0.00 O ATOM 704 OD2 ASP A 50 0.030 -10.416 -11.001 1.00 0.00 O ATOM 0 H ASP A 50 -0.725 -7.323 -7.490 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.176 -9.507 -8.319 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.369 -8.437 -9.611 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.823 -9.012 -8.462 1.00 0.00 H new ATOM 709 N ASP A 51 0.208 -10.230 -6.120 1.00 0.00 N ATOM 710 CA ASP A 51 0.670 -11.221 -5.163 1.00 0.00 C ATOM 711 C ASP A 51 -0.028 -10.991 -3.820 1.00 0.00 C ATOM 712 O ASP A 51 -0.414 -9.867 -3.502 1.00 0.00 O ATOM 713 CB ASP A 51 2.179 -11.108 -4.937 1.00 0.00 C ATOM 714 CG ASP A 51 3.030 -12.081 -5.754 1.00 0.00 C ATOM 715 OD1 ASP A 51 3.029 -11.931 -6.995 1.00 0.00 O ATOM 716 OD2 ASP A 51 3.663 -12.952 -5.120 1.00 0.00 O ATOM 0 H ASP A 51 0.751 -9.367 -6.136 1.00 0.00 H new ATOM 0 HA ASP A 51 0.439 -12.208 -5.562 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.491 -10.090 -5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.386 -11.268 -3.879 1.00 0.00 H new ATOM 721 N PRO A 52 -0.172 -12.102 -3.050 1.00 0.00 N ATOM 722 CA PRO A 52 -0.817 -12.033 -1.749 1.00 0.00 C ATOM 723 C PRO A 52 0.108 -11.392 -0.713 1.00 0.00 C ATOM 724 O PRO A 52 -0.291 -11.174 0.430 1.00 0.00 O ATOM 725 CB PRO A 52 -1.181 -13.470 -1.413 1.00 0.00 C ATOM 726 CG PRO A 52 -0.319 -14.339 -2.313 1.00 0.00 C ATOM 727 CD PRO A 52 0.272 -13.449 -3.395 1.00 0.00 C ATOM 0 HA PRO A 52 -1.706 -11.402 -1.753 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.990 -13.686 -0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.241 -13.656 -1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.473 -14.817 -1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.915 -15.136 -2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.360 -13.515 -3.412 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.080 -13.741 -4.384 1.00 0.00 H new ATOM 735 N ASP A 53 1.326 -11.108 -1.149 1.00 0.00 N ATOM 736 CA ASP A 53 2.311 -10.496 -0.273 1.00 0.00 C ATOM 737 C ASP A 53 2.245 -8.975 -0.422 1.00 0.00 C ATOM 738 O ASP A 53 3.242 -8.284 -0.219 1.00 0.00 O ATOM 739 CB ASP A 53 3.728 -10.946 -0.638 1.00 0.00 C ATOM 740 CG ASP A 53 4.640 -11.241 0.554 1.00 0.00 C ATOM 741 OD1 ASP A 53 4.102 -11.293 1.681 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.855 -11.408 0.311 1.00 0.00 O ATOM 0 H ASP A 53 1.654 -11.290 -2.098 1.00 0.00 H new ATOM 0 HA ASP A 53 2.088 -10.800 0.750 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.661 -11.842 -1.255 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.193 -10.172 -1.249 1.00 0.00 H new ATOM 747 N PHE A 54 1.061 -8.498 -0.774 1.00 0.00 N ATOM 748 CA PHE A 54 0.851 -7.071 -0.952 1.00 0.00 C ATOM 749 C PHE A 54 0.330 -6.429 0.335 1.00 0.00 C ATOM 750 O PHE A 54 0.779 -5.351 0.721 1.00 0.00 O ATOM 751 CB PHE A 54 -0.199 -6.907 -2.052 1.00 0.00 C ATOM 752 CG PHE A 54 -0.977 -5.592 -1.979 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.327 -4.407 -2.134 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.319 -5.607 -1.758 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.049 -3.187 -2.065 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.041 -4.386 -1.689 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.391 -3.201 -1.844 1.00 0.00 C ATOM 0 H PHE A 54 0.236 -9.074 -0.941 1.00 0.00 H new ATOM 0 HA PHE A 54 1.792 -6.586 -1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.293 -6.973 -3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.903 -7.737 -1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.739 -4.395 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.836 -6.547 -1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.532 -2.247 -2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.107 -4.398 -1.513 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.940 -2.272 -1.792 1.00 0.00 H new ATOM 767 N ALA A 55 -0.611 -7.118 0.963 1.00 0.00 N ATOM 768 CA ALA A 55 -1.199 -6.628 2.198 1.00 0.00 C ATOM 769 C ALA A 55 -0.101 -6.469 3.252 1.00 0.00 C ATOM 770 O ALA A 55 -0.154 -5.558 4.077 1.00 0.00 O ATOM 771 CB ALA A 55 -2.307 -7.582 2.650 1.00 0.00 C ATOM 0 H ALA A 55 -0.981 -8.012 0.640 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.654 -5.649 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.748 -7.214 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.076 -7.638 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.887 -8.574 2.817 1.00 0.00 H new ATOM 777 N ASN A 56 0.869 -7.370 3.191 1.00 0.00 N ATOM 778 CA ASN A 56 1.978 -7.341 4.129 1.00 0.00 C ATOM 779 C ASN A 56 2.423 -5.893 4.341 1.00 0.00 C ATOM 780 O ASN A 56 2.198 -5.039 3.486 1.00 0.00 O ATOM 781 CB ASN A 56 3.174 -8.130 3.594 1.00 0.00 C ATOM 782 CG ASN A 56 3.697 -7.517 2.293 1.00 0.00 C ATOM 783 OD1 ASN A 56 3.169 -6.545 1.778 1.00 0.00 O ATOM 784 ND2 ASN A 56 4.761 -8.138 1.792 1.00 0.00 N ATOM 0 H ASN A 56 0.910 -8.125 2.506 1.00 0.00 H new ATOM 0 HA ASN A 56 1.640 -7.789 5.064 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.969 -8.143 4.340 1.00 0.00 H new ATOM 0 HB3 ASN A 56 2.883 -9.166 3.421 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.185 -7.806 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.153 -8.947 2.274 1.00 0.00 H new ATOM 791 N PRO A 57 3.065 -5.655 5.517 1.00 0.00 N ATOM 792 CA PRO A 57 3.544 -4.325 5.852 1.00 0.00 C ATOM 793 C PRO A 57 4.803 -3.979 5.055 1.00 0.00 C ATOM 794 O PRO A 57 5.253 -4.767 4.224 1.00 0.00 O ATOM 795 CB PRO A 57 3.782 -4.359 7.353 1.00 0.00 C ATOM 796 CG PRO A 57 3.872 -5.829 7.727 1.00 0.00 C ATOM 797 CD PRO A 57 3.350 -6.642 6.554 1.00 0.00 C ATOM 0 HA PRO A 57 2.830 -3.543 5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.700 -3.832 7.615 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.969 -3.869 7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.903 -6.103 7.953 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.285 -6.031 8.623 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.088 -7.369 6.216 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.454 -7.200 6.826 1.00 0.00 H new