USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.665 K(o=-0.66,f=-5.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0893 USER MOD Single : A 13 GLN : amide:sc= -3.61 K(o=-3.6,f=-6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -173:sc= 0 (180deg=-0.014) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.956 0.745 7.264 1.00 1.00 N ATOM 24 CA GLU A 3 0.911 0.007 6.593 1.00 1.00 C ATOM 25 C GLU A 3 -0.316 0.832 6.750 1.00 1.00 C ATOM 26 O GLU A 3 -0.393 1.640 7.687 1.00 1.00 O ATOM 27 CB GLU A 3 0.722 -1.378 7.224 1.00 1.00 C ATOM 28 CG GLU A 3 0.369 -1.329 8.705 1.00 1.00 C ATOM 29 CD GLU A 3 1.132 -2.351 9.527 1.00 1.00 C ATOM 30 OE1 GLU A 3 2.324 -2.112 9.814 1.00 1.00 O ATOM 31 OE2 GLU A 3 0.536 -3.388 9.888 1.00 1.00 O ATOM 0 HA GLU A 3 1.152 -0.167 5.544 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.066 -1.908 6.688 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.638 -1.955 7.096 1.00 1.00 H new ATOM 0 HG2 GLU A 3 0.578 -0.331 9.090 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.701 -1.500 8.824 1.00 1.00 H new ATOM 38 N ILE A 4 -1.265 0.668 5.895 1.00 1.00 N ATOM 39 CA ILE A 4 -2.488 1.395 6.058 1.00 1.00 C ATOM 40 C ILE A 4 -3.620 0.454 5.735 1.00 1.00 C ATOM 41 O ILE A 4 -3.450 -0.407 4.867 1.00 1.00 O ATOM 42 CB ILE A 4 -2.569 2.668 5.168 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.766 2.509 3.850 1.00 1.00 C ATOM 44 CG2 ILE A 4 -2.087 3.884 5.946 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.262 2.497 4.038 1.00 1.00 C ATOM 0 H ILE A 4 -1.226 0.048 5.086 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.546 1.753 7.086 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.614 2.812 4.892 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.068 1.582 3.363 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.030 3.324 3.176 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.148 4.769 5.313 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.713 4.024 6.827 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -1.053 3.731 6.257 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.225 2.382 3.070 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.055 3.434 4.495 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.017 1.665 4.685 1.00 1.00 H new ATOM 57 N ASN A 5 -4.770 0.575 6.397 1.00 1.00 N ATOM 58 CA ASN A 5 -5.826 -0.356 6.077 1.00 1.00 C ATOM 59 C ASN A 5 -6.514 0.117 4.817 1.00 1.00 C ATOM 60 O ASN A 5 -7.210 1.132 4.798 1.00 1.00 O ATOM 61 CB ASN A 5 -6.828 -0.462 7.234 1.00 1.00 C ATOM 62 CG ASN A 5 -7.511 0.859 7.540 1.00 1.00 C ATOM 63 OD1 ASN A 5 -6.981 1.930 7.246 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.696 0.787 8.138 1.00 1.00 N ATOM 0 H ASN A 5 -4.979 1.268 7.115 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.405 -1.349 5.918 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.583 -1.208 6.988 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -6.311 -0.814 8.126 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.202 1.641 8.371 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -9.099 -0.122 8.364 1.00 1.00 H new ATOM 71 N VAL A 6 -6.302 -0.657 3.762 1.00 1.00 N ATOM 72 CA VAL A 6 -6.883 -0.386 2.470 1.00 1.00 C ATOM 73 C VAL A 6 -7.331 -1.696 1.830 1.00 1.00 C ATOM 74 O VAL A 6 -6.679 -2.725 2.027 1.00 1.00 O ATOM 75 CB VAL A 6 -5.912 0.436 1.536 1.00 1.00 C ATOM 76 CG1 VAL A 6 -5.139 -0.439 0.547 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.697 1.500 0.785 1.00 1.00 C ATOM 0 H VAL A 6 -5.718 -1.493 3.786 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.758 0.249 2.610 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.170 0.901 2.185 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.490 0.189 -0.064 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.534 -1.161 1.096 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.842 -0.969 -0.096 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -6.022 2.064 0.142 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.465 1.023 0.176 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -7.168 2.176 1.499 1.00 1.00 H new ATOM 87 N LYS A 7 -8.420 -1.680 1.080 1.00 1.00 N ATOM 88 CA LYS A 7 -8.849 -2.896 0.412 1.00 1.00 C ATOM 89 C LYS A 7 -7.979 -3.063 -0.826 1.00 1.00 C ATOM 90 O LYS A 7 -8.059 -2.263 -1.757 1.00 1.00 O ATOM 91 CB LYS A 7 -10.330 -2.822 0.021 1.00 1.00 C ATOM 92 CG LYS A 7 -11.287 -2.858 1.207 1.00 1.00 C ATOM 93 CD LYS A 7 -11.731 -4.283 1.530 1.00 1.00 C ATOM 94 CE LYS A 7 -13.023 -4.297 2.336 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.948 -5.375 1.885 1.00 1.00 N ATOM 0 H LYS A 7 -9.009 -0.863 0.921 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.740 -3.750 1.081 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.501 -1.905 -0.543 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.561 -3.653 -0.645 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -10.802 -2.421 2.080 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -12.161 -2.245 0.988 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.873 -4.840 0.604 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -10.946 -4.791 2.090 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.791 -4.436 3.392 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -13.519 -3.331 2.244 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.815 -5.351 2.458 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.190 -5.228 0.884 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -13.485 -6.299 1.997 1.00 1.00 H new ATOM 109 N CYS A 8 -7.150 -4.105 -0.841 1.00 1.00 N ATOM 110 CA CYS A 8 -6.251 -4.327 -1.969 1.00 1.00 C ATOM 111 C CYS A 8 -6.411 -5.716 -2.550 1.00 1.00 C ATOM 112 O CYS A 8 -6.862 -6.657 -1.896 1.00 1.00 O ATOM 113 CB CYS A 8 -4.753 -4.096 -1.580 1.00 1.00 C ATOM 114 SG CYS A 8 -3.852 -5.529 -0.876 1.00 1.00 S ATOM 0 H CYS A 8 -7.083 -4.799 -0.096 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.531 -3.594 -2.726 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.219 -3.762 -2.469 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.711 -3.280 -0.858 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.628 -5.183 -0.607 1.00 1.00 H new ATOM 119 N SER A 9 -6.029 -5.798 -3.799 1.00 1.00 N ATOM 120 CA SER A 9 -6.032 -7.021 -4.548 1.00 1.00 C ATOM 121 C SER A 9 -4.837 -6.932 -5.473 1.00 1.00 C ATOM 122 O SER A 9 -4.737 -5.993 -6.257 1.00 1.00 O ATOM 123 CB SER A 9 -7.343 -7.109 -5.316 1.00 1.00 C ATOM 124 OG SER A 9 -7.999 -8.344 -5.082 1.00 1.00 O ATOM 0 H SER A 9 -5.700 -4.994 -4.333 1.00 1.00 H new ATOM 0 HA SER A 9 -5.959 -7.914 -3.927 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.995 -6.287 -5.020 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.150 -6.995 -6.383 1.00 1.00 H new ATOM 0 HG SER A 9 -8.838 -8.370 -5.587 1.00 1.00 H new ATOM 130 N GLY A 10 -3.955 -7.910 -5.429 1.00 1.00 N ATOM 131 CA GLY A 10 -2.757 -7.808 -6.231 1.00 1.00 C ATOM 132 C GLY A 10 -1.888 -6.657 -5.744 1.00 1.00 C ATOM 133 O GLY A 10 -2.346 -5.828 -4.959 1.00 1.00 O ATOM 0 H GLY A 10 -4.040 -8.757 -4.866 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.197 -8.742 -6.180 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -3.024 -7.653 -7.276 1.00 1.00 H new ATOM 137 N SER A 11 -0.646 -6.596 -6.198 1.00 1.00 N ATOM 138 CA SER A 11 0.274 -5.538 -5.772 1.00 1.00 C ATOM 139 C SER A 11 -0.150 -4.140 -6.267 1.00 1.00 C ATOM 140 O SER A 11 -0.207 -3.186 -5.484 1.00 1.00 O ATOM 141 CB SER A 11 1.697 -5.851 -6.253 1.00 1.00 C ATOM 142 OG SER A 11 1.802 -7.184 -6.729 1.00 1.00 O ATOM 0 H SER A 11 -0.247 -7.262 -6.860 1.00 1.00 H new ATOM 0 HA SER A 11 0.245 -5.515 -4.683 1.00 1.00 H new ATOM 0 HB2 SER A 11 1.975 -5.157 -7.046 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.401 -5.699 -5.435 1.00 1.00 H new ATOM 0 HG SER A 11 2.719 -7.353 -7.030 1.00 1.00 H new ATOM 148 N PRO A 12 -0.452 -3.999 -7.570 1.00 1.00 N ATOM 149 CA PRO A 12 -0.824 -2.708 -8.173 1.00 1.00 C ATOM 150 C PRO A 12 -1.989 -1.994 -7.491 1.00 1.00 C ATOM 151 O PRO A 12 -1.997 -0.766 -7.404 1.00 1.00 O ATOM 152 CB PRO A 12 -1.223 -3.091 -9.591 1.00 1.00 C ATOM 153 CG PRO A 12 -0.408 -4.303 -9.866 1.00 1.00 C ATOM 154 CD PRO A 12 -0.422 -5.072 -8.576 1.00 1.00 C ATOM 0 HA PRO A 12 0.002 -2.001 -8.092 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.290 -3.300 -9.665 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -1.005 -2.292 -10.299 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.832 -4.889 -10.681 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.608 -4.039 -10.159 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.292 -5.724 -8.501 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.460 -5.704 -8.470 1.00 1.00 H new ATOM 162 N GLN A 13 -2.981 -2.744 -7.023 1.00 1.00 N ATOM 163 CA GLN A 13 -4.135 -2.127 -6.373 1.00 1.00 C ATOM 164 C GLN A 13 -3.711 -1.346 -5.133 1.00 1.00 C ATOM 165 O GLN A 13 -4.348 -0.358 -4.778 1.00 1.00 O ATOM 166 CB GLN A 13 -5.187 -3.170 -6.024 1.00 1.00 C ATOM 167 CG GLN A 13 -5.907 -3.725 -7.249 1.00 1.00 C ATOM 168 CD GLN A 13 -7.205 -4.432 -6.907 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.764 -4.240 -5.827 1.00 1.00 O ATOM 170 NE2 GLN A 13 -7.695 -5.253 -7.830 1.00 1.00 N ATOM 0 H GLN A 13 -3.012 -3.762 -7.079 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.579 -1.424 -7.078 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.712 -3.991 -5.486 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.919 -2.727 -5.349 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.116 -2.909 -7.941 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -5.247 -4.421 -7.767 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -7.199 -5.383 -8.712 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -8.567 -5.753 -7.657 1.00 1.00 H new ATOM 179 N CYS A 14 -2.651 -1.804 -4.462 1.00 1.00 N ATOM 180 CA CYS A 14 -2.129 -1.092 -3.293 1.00 1.00 C ATOM 181 C CYS A 14 -1.210 0.047 -3.757 1.00 1.00 C ATOM 182 O CYS A 14 -0.978 1.018 -3.032 1.00 1.00 O ATOM 183 CB CYS A 14 -1.387 -2.039 -2.337 1.00 1.00 C ATOM 184 SG CYS A 14 -2.218 -2.268 -0.722 1.00 1.00 S ATOM 0 H CYS A 14 -2.143 -2.654 -4.704 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.970 -0.674 -2.739 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.276 -3.011 -2.818 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.383 -1.652 -2.166 1.00 1.00 H new ATOM 189 N LEU A 15 -0.677 -0.078 -4.972 1.00 1.00 N ATOM 190 CA LEU A 15 0.158 0.969 -5.539 1.00 1.00 C ATOM 191 C LEU A 15 -0.655 2.262 -5.682 1.00 1.00 C ATOM 192 O LEU A 15 -0.112 3.361 -5.571 1.00 1.00 O ATOM 193 CB LEU A 15 0.717 0.536 -6.903 1.00 1.00 C ATOM 194 CG LEU A 15 2.210 0.198 -6.922 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.638 -0.235 -8.317 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.032 1.391 -6.455 1.00 1.00 C ATOM 0 H LEU A 15 -0.810 -0.890 -5.575 1.00 1.00 H new ATOM 0 HA LEU A 15 0.998 1.149 -4.868 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.160 -0.336 -7.245 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.533 1.334 -7.622 1.00 1.00 H new ATOM 0 HG LEU A 15 2.387 -0.630 -6.235 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.702 -0.472 -8.314 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.071 -1.117 -8.614 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.448 0.573 -9.023 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.091 1.133 -6.475 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.852 2.238 -7.117 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.742 1.657 -5.438 1.00 1.00 H new ATOM 208 N LYS A 16 -1.962 2.118 -5.934 1.00 1.00 N ATOM 209 CA LYS A 16 -2.835 3.278 -6.110 1.00 1.00 C ATOM 210 C LYS A 16 -3.003 4.084 -4.819 1.00 1.00 C ATOM 211 O LYS A 16 -2.774 5.294 -4.824 1.00 1.00 O ATOM 212 CB LYS A 16 -4.206 2.844 -6.641 1.00 1.00 C ATOM 213 CG LYS A 16 -4.793 3.808 -7.672 1.00 1.00 C ATOM 214 CD LYS A 16 -5.745 3.100 -8.626 1.00 1.00 C ATOM 215 CE LYS A 16 -6.068 3.965 -9.835 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.422 3.672 -10.383 1.00 1.00 N ATOM 0 H LYS A 16 -2.432 1.217 -6.019 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.353 3.929 -6.840 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.117 1.855 -7.090 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.899 2.753 -5.804 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -5.322 4.611 -7.159 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.985 4.270 -8.240 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.299 2.162 -8.957 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.666 2.847 -8.101 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.010 5.017 -9.555 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.319 3.800 -10.610 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.603 4.282 -11.205 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.470 2.675 -10.674 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.139 3.854 -9.652 1.00 1.00 H new ATOM 230 N PRO A 17 -3.402 3.456 -3.692 1.00 1.00 N ATOM 231 CA PRO A 17 -3.536 4.187 -2.425 1.00 1.00 C ATOM 232 C PRO A 17 -2.220 4.874 -2.022 1.00 1.00 C ATOM 233 O PRO A 17 -2.209 6.028 -1.557 1.00 1.00 O ATOM 234 CB PRO A 17 -3.926 3.096 -1.402 1.00 1.00 C ATOM 235 CG PRO A 17 -3.705 1.788 -2.097 1.00 1.00 C ATOM 236 CD PRO A 17 -3.832 2.048 -3.570 1.00 1.00 C ATOM 0 HA PRO A 17 -4.272 4.989 -2.490 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.316 3.168 -0.501 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.966 3.204 -1.092 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.720 1.387 -1.860 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.437 1.049 -1.771 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.200 1.380 -4.155 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.855 1.906 -3.919 1.00 1.00 H new ATOM 244 N CYS A 18 -1.100 4.191 -2.257 1.00 1.00 N ATOM 245 CA CYS A 18 0.204 4.750 -1.907 1.00 1.00 C ATOM 246 C CYS A 18 0.594 5.887 -2.855 1.00 1.00 C ATOM 247 O CYS A 18 1.376 6.765 -2.487 1.00 1.00 O ATOM 248 CB CYS A 18 1.282 3.659 -1.902 1.00 1.00 C ATOM 249 SG CYS A 18 2.474 3.787 -0.519 1.00 1.00 S ATOM 0 H CYS A 18 -1.069 3.264 -2.682 1.00 1.00 H new ATOM 0 HA CYS A 18 0.127 5.163 -0.901 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.796 2.684 -1.859 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.829 3.701 -2.844 1.00 1.00 H new ATOM 254 N LYS A 19 0.052 5.876 -4.075 1.00 1.00 N ATOM 255 CA LYS A 19 0.354 6.930 -5.043 1.00 1.00 C ATOM 256 C LYS A 19 -0.152 8.273 -4.532 1.00 1.00 C ATOM 257 O LYS A 19 0.560 9.277 -4.577 1.00 1.00 O ATOM 258 CB LYS A 19 -0.269 6.631 -6.411 1.00 1.00 C ATOM 259 CG LYS A 19 0.079 7.673 -7.467 1.00 1.00 C ATOM 260 CD LYS A 19 -0.671 7.437 -8.770 1.00 1.00 C ATOM 261 CE LYS A 19 -0.286 8.461 -9.827 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.383 8.691 -10.807 1.00 1.00 N ATOM 0 H LYS A 19 -0.590 5.159 -4.412 1.00 1.00 H new ATOM 0 HA LYS A 19 1.437 6.969 -5.163 1.00 1.00 H new ATOM 0 HB2 LYS A 19 0.068 5.652 -6.751 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.353 6.577 -6.306 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.158 8.667 -7.087 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.152 7.652 -7.657 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.456 6.434 -9.138 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.744 7.487 -8.588 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.029 9.403 -9.342 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.605 8.120 -10.354 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.079 9.395 -11.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -1.611 7.798 -11.289 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.226 9.041 -10.309 1.00 1.00 H new ATOM 276 N ASP A 20 -1.390 8.282 -4.047 1.00 1.00 N ATOM 277 CA ASP A 20 -1.989 9.496 -3.512 1.00 1.00 C ATOM 278 C ASP A 20 -1.310 9.899 -2.205 1.00 1.00 C ATOM 279 O ASP A 20 -1.363 11.064 -1.808 1.00 1.00 O ATOM 280 CB ASP A 20 -3.492 9.311 -3.293 1.00 1.00 C ATOM 281 CG ASP A 20 -4.273 10.592 -3.532 1.00 1.00 C ATOM 282 OD1 ASP A 20 -5.316 10.786 -2.871 1.00 1.00 O ATOM 283 OD2 ASP A 20 -3.841 11.401 -4.381 1.00 1.00 O ATOM 0 H ASP A 20 -1.996 7.462 -4.014 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.843 10.293 -4.241 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.861 8.533 -3.962 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.668 8.966 -2.274 1.00 1.00 H new ATOM 288 N ALA A 21 -0.667 8.936 -1.534 1.00 1.00 N ATOM 289 CA ALA A 21 0.028 9.238 -0.280 1.00 1.00 C ATOM 290 C ALA A 21 1.382 9.931 -0.512 1.00 1.00 C ATOM 291 O ALA A 21 2.024 10.372 0.442 1.00 1.00 O ATOM 292 CB ALA A 21 0.228 7.964 0.526 1.00 1.00 C ATOM 0 H ALA A 21 -0.614 7.962 -1.831 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.600 9.932 0.278 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.745 8.199 1.456 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.742 7.521 0.752 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.824 7.258 -0.052 1.00 1.00 H new ATOM 298 N GLY A 22 1.814 10.035 -1.772 1.00 1.00 N ATOM 299 CA GLY A 22 3.070 10.713 -2.080 1.00 1.00 C ATOM 300 C GLY A 22 4.324 9.935 -1.698 1.00 1.00 C ATOM 301 O GLY A 22 5.407 10.516 -1.613 1.00 1.00 O ATOM 0 H GLY A 22 1.319 9.663 -2.583 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.101 10.923 -3.149 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.084 11.674 -1.566 1.00 1.00 H new ATOM 305 N MET A 23 4.195 8.630 -1.470 1.00 1.00 N ATOM 306 CA MET A 23 5.347 7.801 -1.102 1.00 1.00 C ATOM 307 C MET A 23 5.734 6.862 -2.251 1.00 1.00 C ATOM 308 O MET A 23 5.162 6.940 -3.338 1.00 1.00 O ATOM 309 CB MET A 23 5.041 7.001 0.165 1.00 1.00 C ATOM 310 CG MET A 23 4.760 7.875 1.380 1.00 1.00 C ATOM 311 SD MET A 23 6.089 9.048 1.723 1.00 1.00 S ATOM 312 CE MET A 23 5.162 10.569 1.913 1.00 1.00 C ATOM 0 H MET A 23 3.312 8.124 -1.532 1.00 1.00 H new ATOM 0 HA MET A 23 6.193 8.459 -0.904 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.179 6.359 -0.019 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.884 6.347 0.385 1.00 1.00 H new ATOM 0 HG2 MET A 23 3.831 8.422 1.221 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.609 7.239 2.252 1.00 1.00 H new ATOM 0 HE1 MET A 23 5.853 11.407 2.005 1.00 1.00 H new ATOM 0 HE2 MET A 23 4.525 10.718 1.041 1.00 1.00 H new ATOM 0 HE3 MET A 23 4.543 10.509 2.808 1.00 1.00 H new ATOM 322 N ARG A 24 6.709 5.979 -2.012 1.00 1.00 N ATOM 323 CA ARG A 24 7.160 5.042 -3.049 1.00 1.00 C ATOM 324 C ARG A 24 7.196 3.592 -2.540 1.00 1.00 C ATOM 325 O ARG A 24 7.388 3.343 -1.350 1.00 1.00 O ATOM 326 CB ARG A 24 8.555 5.443 -3.554 1.00 1.00 C ATOM 327 CG ARG A 24 8.607 6.816 -4.216 1.00 1.00 C ATOM 328 CD ARG A 24 9.988 7.110 -4.790 1.00 1.00 C ATOM 329 NE ARG A 24 10.138 8.513 -5.186 1.00 1.00 N ATOM 330 CZ ARG A 24 11.253 9.030 -5.707 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.327 8.271 -5.897 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.295 10.314 -6.040 1.00 1.00 N ATOM 0 H ARG A 24 7.197 5.892 -1.121 1.00 1.00 H new ATOM 0 HA ARG A 24 6.440 5.093 -3.866 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.251 5.429 -2.715 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.900 4.694 -4.267 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.864 6.865 -5.012 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.345 7.582 -3.487 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.748 6.861 -4.049 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.164 6.470 -5.655 1.00 1.00 H new ATOM 0 HE ARG A 24 9.340 9.134 -5.055 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.305 7.283 -5.644 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.174 8.676 -6.296 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.476 10.905 -5.898 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.146 10.710 -6.438 1.00 1.00 H new ATOM 346 N PHE A 25 7.019 2.646 -3.471 1.00 1.00 N ATOM 347 CA PHE A 25 7.044 1.205 -3.170 1.00 1.00 C ATOM 348 C PHE A 25 6.024 0.798 -2.097 1.00 1.00 C ATOM 349 O PHE A 25 5.624 1.608 -1.257 1.00 1.00 O ATOM 350 CB PHE A 25 8.452 0.780 -2.736 1.00 1.00 C ATOM 351 CG PHE A 25 9.525 1.092 -3.748 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.378 2.171 -3.565 1.00 1.00 C ATOM 353 CD2 PHE A 25 9.681 0.306 -4.880 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.365 2.459 -4.491 1.00 1.00 C ATOM 355 CE2 PHE A 25 10.667 0.590 -5.808 1.00 1.00 C ATOM 356 CZ PHE A 25 11.509 1.667 -5.613 1.00 1.00 C ATOM 0 H PHE A 25 6.854 2.856 -4.455 1.00 1.00 H new ATOM 0 HA PHE A 25 6.764 0.689 -4.089 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.697 1.276 -1.797 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.453 -0.292 -2.540 1.00 1.00 H new ATOM 0 HD1 PHE A 25 10.270 2.794 -2.689 1.00 1.00 H new ATOM 0 HD2 PHE A 25 9.025 -0.537 -5.039 1.00 1.00 H new ATOM 0 HE1 PHE A 25 12.022 3.302 -4.336 1.00 1.00 H new ATOM 0 HE2 PHE A 25 10.778 -0.031 -6.685 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.279 1.890 -6.337 1.00 1.00 H new ATOM 460 N LYS A 32 -5.076 -5.655 4.337 1.00 1.00 N ATOM 461 CA LYS A 32 -4.277 -4.468 4.675 1.00 1.00 C ATOM 462 C LYS A 32 -3.268 -4.118 3.568 1.00 1.00 C ATOM 463 O LYS A 32 -2.948 -4.951 2.721 1.00 1.00 O ATOM 464 CB LYS A 32 -3.552 -4.680 6.007 1.00 1.00 C ATOM 465 CG LYS A 32 -4.385 -4.293 7.223 1.00 1.00 C ATOM 466 CD LYS A 32 -4.195 -5.278 8.369 1.00 1.00 C ATOM 467 CE LYS A 32 -5.172 -5.015 9.506 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.162 -6.111 10.515 1.00 1.00 N ATOM 0 HA LYS A 32 -4.964 -3.627 4.768 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.265 -5.728 6.092 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.631 -4.096 6.007 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.106 -3.292 7.553 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.439 -4.255 6.946 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.331 -6.295 8.001 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.174 -5.208 8.743 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.918 -4.073 9.992 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.178 -4.904 9.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -5.841 -5.892 11.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.429 -7.006 10.058 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.209 -6.201 10.921 1.00 1.00 H new ATOM 482 N CYS A 33 -2.772 -2.873 3.593 1.00 1.00 N ATOM 483 CA CYS A 33 -1.801 -2.389 2.596 1.00 1.00 C ATOM 484 C CYS A 33 -0.413 -2.190 3.218 1.00 1.00 C ATOM 485 O CYS A 33 -0.270 -2.146 4.441 1.00 1.00 O ATOM 486 CB CYS A 33 -2.209 -1.009 2.089 1.00 1.00 C ATOM 487 SG CYS A 33 -1.677 -0.638 0.373 1.00 1.00 S ATOM 0 H CYS A 33 -3.027 -2.179 4.295 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.778 -3.136 1.802 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.294 -0.922 2.146 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.793 -0.254 2.756 1.00 1.00 H new ATOM 492 N HIS A 34 0.601 -2.073 2.364 1.00 1.00 N ATOM 493 CA HIS A 34 1.962 -1.796 2.816 1.00 1.00 C ATOM 494 C HIS A 34 2.526 -0.575 2.067 1.00 1.00 C ATOM 495 O HIS A 34 2.579 -0.578 0.837 1.00 1.00 O ATOM 496 CB HIS A 34 2.860 -3.022 2.606 1.00 1.00 C ATOM 497 CG HIS A 34 3.293 -3.676 3.886 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.377 -3.247 4.623 1.00 1.00 N ATOM 499 CD2 HIS A 34 2.781 -4.735 4.562 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.517 -4.011 5.692 1.00 1.00 C ATOM 501 NE2 HIS A 34 3.560 -4.921 5.679 1.00 1.00 N ATOM 0 H HIS A 34 0.505 -2.166 1.353 1.00 1.00 H new ATOM 0 HA HIS A 34 1.939 -1.572 3.883 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.327 -3.752 1.997 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.744 -2.722 2.044 1.00 1.00 H new ATOM 0 HD2 HIS A 34 1.921 -5.323 4.276 1.00 1.00 H new ATOM 0 HE1 HIS A 34 5.283 -3.909 6.447 1.00 1.00 H new ATOM 0 HE2 HIS A 34 3.421 -5.645 6.384 1.00 1.00 H new ATOM 509 N CYS A 35 2.949 0.467 2.796 1.00 1.00 N ATOM 510 CA CYS A 35 3.519 1.662 2.154 1.00 1.00 C ATOM 511 C CYS A 35 4.955 1.905 2.646 1.00 1.00 C ATOM 512 O CYS A 35 5.250 1.686 3.822 1.00 1.00 O ATOM 513 CB CYS A 35 2.669 2.910 2.411 1.00 1.00 C ATOM 514 SG CYS A 35 1.409 3.226 1.122 1.00 1.00 S ATOM 0 H CYS A 35 2.909 0.509 3.814 1.00 1.00 H new ATOM 0 HA CYS A 35 3.529 1.475 1.080 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.171 2.806 3.375 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.326 3.777 2.483 1.00 1.00 H new ATOM 519 N THR A 36 5.847 2.358 1.757 1.00 1.00 N ATOM 520 CA THR A 36 7.241 2.618 2.146 1.00 1.00 C ATOM 521 C THR A 36 7.634 4.093 1.952 1.00 1.00 C ATOM 522 O THR A 36 7.828 4.539 0.820 1.00 1.00 O ATOM 523 CB THR A 36 8.217 1.738 1.339 1.00 1.00 C ATOM 524 OG1 THR A 36 7.809 0.366 1.406 1.00 1.00 O ATOM 525 CG2 THR A 36 9.638 1.874 1.871 1.00 1.00 C ATOM 0 H THR A 36 5.635 2.550 0.778 1.00 1.00 H new ATOM 0 HA THR A 36 7.310 2.373 3.206 1.00 1.00 H new ATOM 0 HB THR A 36 8.200 2.074 0.302 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.433 -0.186 0.890 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.308 1.244 1.286 1.00 1.00 H new ATOM 0 HG22 THR A 36 9.958 2.913 1.794 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.667 1.562 2.915 1.00 1.00 H new ATOM 533 N PRO A 37 7.761 4.875 3.054 1.00 1.00 N ATOM 534 CA PRO A 37 8.143 6.294 2.984 1.00 1.00 C ATOM 535 C PRO A 37 9.640 6.502 2.711 1.00 1.00 C ATOM 536 O PRO A 37 10.459 5.639 3.027 1.00 1.00 O ATOM 537 CB PRO A 37 7.773 6.823 4.365 1.00 1.00 C ATOM 538 CG PRO A 37 7.938 5.651 5.267 1.00 1.00 C ATOM 539 CD PRO A 37 7.546 4.443 4.454 1.00 1.00 C ATOM 0 HA PRO A 37 7.642 6.805 2.162 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.422 7.647 4.662 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.750 7.199 4.385 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.967 5.569 5.616 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.308 5.747 6.151 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.158 3.577 4.704 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.508 4.161 4.631 1.00 1.00 H new