USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 183 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 1 GLU N :NH3+ -148:sc= 0.261 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -172:sc= -4.34! USER MOD Set 1.3: A 10 CYS SG : rot -101:sc= 1.9 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -9.02! K(o=-17!,f=-16) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -5.69! C(o=-17!,f=-24!) USER MOD Set 1.6: A 23 CYS SG : rot -164:sc= -0.528 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0833 X(o=-0.083,f=-0.011) USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.23 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.102) USER MOD Single : A 15 ASN : amide:sc= -3.88 X(o=-3.9,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.064) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.217 -3.020 4.172 1.00 0.00 N ATOM 2 CA GLU A 1 2.091 -2.883 2.978 1.00 0.00 C ATOM 3 C GLU A 1 1.277 -2.917 1.692 1.00 0.00 C ATOM 4 O GLU A 1 0.374 -3.738 1.534 1.00 0.00 O ATOM 5 CB GLU A 1 3.116 -4.019 2.987 1.00 0.00 C ATOM 6 CG GLU A 1 4.410 -3.665 3.701 1.00 0.00 C ATOM 7 CD GLU A 1 5.611 -4.388 3.124 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.485 -5.590 2.810 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.677 -3.751 2.986 1.00 0.00 O ATOM 0 H1 GLU A 1 1.626 -2.486 4.965 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.271 -2.646 3.955 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.141 -4.024 4.433 1.00 0.00 H new ATOM 0 HA GLU A 1 2.600 -1.920 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.674 -4.892 3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.343 -4.300 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.573 -2.589 3.637 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.316 -3.911 4.759 1.00 0.00 H new ATOM 18 N VAL A 2 1.606 -2.013 0.779 1.00 0.00 N ATOM 19 CA VAL A 2 0.914 -1.922 -0.497 1.00 0.00 C ATOM 20 C VAL A 2 1.011 -3.230 -1.276 1.00 0.00 C ATOM 21 O VAL A 2 0.057 -3.645 -1.935 1.00 0.00 O ATOM 22 CB VAL A 2 1.485 -0.775 -1.350 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.904 -1.088 -1.805 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.583 -0.498 -2.542 1.00 0.00 C ATOM 0 H VAL A 2 2.353 -1.329 0.901 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.135 -1.721 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 2 1.523 0.122 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.284 -0.262 -2.406 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.543 -1.227 -0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.902 -2.000 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.002 0.316 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.509 -1.394 -3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.409 -0.217 -2.190 1.00 0.00 H new ATOM 34 N ARG A 3 2.170 -3.875 -1.196 1.00 0.00 N ATOM 35 CA ARG A 3 2.394 -5.136 -1.894 1.00 0.00 C ATOM 36 C ARG A 3 1.360 -6.183 -1.486 1.00 0.00 C ATOM 37 O ARG A 3 1.115 -7.142 -2.218 1.00 0.00 O ATOM 38 CB ARG A 3 3.803 -5.657 -1.607 1.00 0.00 C ATOM 39 CG ARG A 3 4.240 -6.774 -2.540 1.00 0.00 C ATOM 40 CD ARG A 3 4.869 -6.225 -3.810 1.00 0.00 C ATOM 41 NE ARG A 3 5.854 -7.145 -4.375 1.00 0.00 N ATOM 42 CZ ARG A 3 6.712 -6.813 -5.336 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.710 -5.586 -5.843 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.576 -7.710 -5.793 1.00 0.00 N ATOM 0 H ARG A 3 2.969 -3.545 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 3 2.290 -4.951 -2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.510 -4.831 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.846 -6.016 -0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.955 -7.418 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.380 -7.392 -2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.089 -6.032 -4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.347 -5.270 -3.594 1.00 0.00 H new ATOM 0 HE ARG A 3 5.885 -8.097 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.048 -4.892 -5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.370 -5.337 -6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.583 -8.654 -5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.234 -7.455 -6.530 1.00 0.00 H new ATOM 58 N ALA A 4 0.758 -5.997 -0.314 1.00 0.00 N ATOM 59 CA ALA A 4 -0.245 -6.933 0.182 1.00 0.00 C ATOM 60 C ALA A 4 -1.657 -6.362 0.077 1.00 0.00 C ATOM 61 O ALA A 4 -2.631 -7.036 0.410 1.00 0.00 O ATOM 62 CB ALA A 4 0.063 -7.320 1.620 1.00 0.00 C ATOM 0 H ALA A 4 0.947 -5.210 0.307 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.204 -7.823 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.693 -8.019 1.979 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.045 -7.791 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.058 -6.428 2.246 1.00 0.00 H new ATOM 68 N CYS A 5 -1.766 -5.122 -0.389 1.00 0.00 N ATOM 69 CA CYS A 5 -3.066 -4.480 -0.536 1.00 0.00 C ATOM 70 C CYS A 5 -3.811 -5.028 -1.747 1.00 0.00 C ATOM 71 O CYS A 5 -3.208 -5.607 -2.651 1.00 0.00 O ATOM 72 CB CYS A 5 -2.915 -2.968 -0.682 1.00 0.00 C ATOM 73 SG CYS A 5 -4.462 -2.053 -0.396 1.00 0.00 S ATOM 0 H CYS A 5 -0.974 -4.545 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.639 -4.697 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.159 -2.617 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.549 -2.742 -1.683 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.291 -0.803 -0.708 1.00 0.00 H new ATOM 78 N SER A 6 -5.123 -4.827 -1.766 1.00 0.00 N ATOM 79 CA SER A 6 -5.950 -5.284 -2.874 1.00 0.00 C ATOM 80 C SER A 6 -6.695 -4.110 -3.508 1.00 0.00 C ATOM 81 O SER A 6 -7.700 -4.300 -4.194 1.00 0.00 O ATOM 82 CB SER A 6 -6.949 -6.338 -2.393 1.00 0.00 C ATOM 83 OG SER A 6 -7.779 -5.824 -1.366 1.00 0.00 O ATOM 0 H SER A 6 -5.637 -4.350 -1.025 1.00 0.00 H new ATOM 0 HA SER A 6 -5.299 -5.731 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.564 -6.669 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.411 -7.213 -2.027 1.00 0.00 H new ATOM 0 HG SER A 6 -8.409 -6.517 -1.077 1.00 0.00 H new ATOM 89 N LEU A 7 -6.200 -2.895 -3.270 1.00 0.00 N ATOM 90 CA LEU A 7 -6.826 -1.696 -3.817 1.00 0.00 C ATOM 91 C LEU A 7 -6.013 -1.129 -4.982 1.00 0.00 C ATOM 92 O LEU A 7 -4.819 -0.866 -4.841 1.00 0.00 O ATOM 93 CB LEU A 7 -6.975 -0.634 -2.726 1.00 0.00 C ATOM 94 CG LEU A 7 -7.844 -1.046 -1.534 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.252 -0.527 -0.231 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.267 -0.539 -1.716 1.00 0.00 C ATOM 0 H LEU A 7 -5.370 -2.718 -2.704 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.812 -1.974 -4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.983 -0.371 -2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.399 0.266 -3.172 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.868 -2.135 -1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.885 -0.831 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.252 -0.939 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.195 0.561 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.873 -0.840 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.259 0.548 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.690 -0.962 -2.627 1.00 0.00 H new ATOM 108 N PRO A 8 -6.649 -0.924 -6.152 1.00 0.00 N ATOM 109 CA PRO A 8 -5.969 -0.378 -7.333 1.00 0.00 C ATOM 110 C PRO A 8 -5.408 1.021 -7.086 1.00 0.00 C ATOM 111 O PRO A 8 -4.549 1.496 -7.829 1.00 0.00 O ATOM 112 CB PRO A 8 -7.069 -0.326 -8.402 1.00 0.00 C ATOM 113 CG PRO A 8 -8.128 -1.255 -7.918 1.00 0.00 C ATOM 114 CD PRO A 8 -8.070 -1.202 -6.419 1.00 0.00 C ATOM 0 HA PRO A 8 -5.112 -0.988 -7.618 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.457 0.686 -8.519 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.688 -0.636 -9.375 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.110 -0.951 -8.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.954 -2.268 -8.280 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.716 -0.421 -6.017 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.389 -2.142 -5.969 1.00 0.00 H new ATOM 122 N HIS A 9 -5.899 1.677 -6.037 1.00 0.00 N ATOM 123 CA HIS A 9 -5.447 3.020 -5.690 1.00 0.00 C ATOM 124 C HIS A 9 -4.041 2.979 -5.113 1.00 0.00 C ATOM 125 O HIS A 9 -3.141 3.678 -5.577 1.00 0.00 O ATOM 126 CB HIS A 9 -6.395 3.657 -4.673 1.00 0.00 C ATOM 127 CG HIS A 9 -6.192 5.131 -4.513 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.074 6.072 -5.000 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.197 5.825 -3.912 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.631 7.281 -4.706 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.494 7.159 -4.046 1.00 0.00 N ATOM 0 H HIS A 9 -6.611 1.299 -5.412 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.441 3.619 -6.600 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.424 3.471 -4.980 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.258 3.172 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.331 5.407 -3.419 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.116 8.211 -4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.928 7.931 -3.693 1.00 0.00 H new ATOM 140 N CYS A 10 -3.867 2.152 -4.093 1.00 0.00 N ATOM 141 CA CYS A 10 -2.577 2.006 -3.435 1.00 0.00 C ATOM 142 C CYS A 10 -1.543 1.404 -4.382 1.00 0.00 C ATOM 143 O CYS A 10 -0.342 1.476 -4.126 1.00 0.00 O ATOM 144 CB CYS A 10 -2.715 1.127 -2.191 1.00 0.00 C ATOM 145 SG CYS A 10 -4.215 1.449 -1.205 1.00 0.00 S ATOM 0 H CYS A 10 -4.607 1.569 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.236 2.998 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.714 0.081 -2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.840 1.274 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.907 2.171 -0.169 1.00 0.00 H new ATOM 150 N ARG A 11 -2.013 0.811 -5.478 1.00 0.00 N ATOM 151 CA ARG A 11 -1.120 0.197 -6.456 1.00 0.00 C ATOM 152 C ARG A 11 -0.627 1.217 -7.483 1.00 0.00 C ATOM 153 O ARG A 11 -0.264 0.855 -8.602 1.00 0.00 O ATOM 154 CB ARG A 11 -1.828 -0.958 -7.165 1.00 0.00 C ATOM 155 CG ARG A 11 -0.919 -1.755 -8.087 1.00 0.00 C ATOM 156 CD ARG A 11 -1.259 -1.520 -9.550 1.00 0.00 C ATOM 157 NE ARG A 11 -0.065 -1.483 -10.391 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.083 -1.650 -11.712 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.229 -1.865 -12.345 1.00 0.00 N ATOM 160 NH2 ARG A 11 1.049 -1.602 -12.401 1.00 0.00 N ATOM 0 H ARG A 11 -3.004 0.743 -5.710 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.252 -0.186 -5.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.250 -1.628 -6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.662 -0.561 -7.744 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.119 -1.476 -7.905 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.009 -2.817 -7.858 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.924 -2.310 -9.899 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.802 -0.580 -9.649 1.00 0.00 H new ATOM 0 HE ARG A 11 0.835 -1.320 -9.940 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.102 -1.903 -11.820 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.237 -1.992 -13.357 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.933 -1.437 -11.919 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.036 -1.730 -13.413 1.00 0.00 H new ATOM 174 N THR A 12 -0.611 2.490 -7.097 1.00 0.00 N ATOM 175 CA THR A 12 -0.156 3.553 -7.985 1.00 0.00 C ATOM 176 C THR A 12 1.328 3.395 -8.301 1.00 0.00 C ATOM 177 O THR A 12 1.699 2.955 -9.389 1.00 0.00 O ATOM 178 CB THR A 12 -0.411 4.918 -7.343 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.792 5.106 -7.095 1.00 0.00 O ATOM 180 CG2 THR A 12 0.065 6.080 -8.189 1.00 0.00 C ATOM 0 H THR A 12 -0.908 2.809 -6.175 1.00 0.00 H new ATOM 0 HA THR A 12 -0.717 3.485 -8.917 1.00 0.00 H new ATOM 0 HB THR A 12 0.160 4.909 -6.415 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.003 4.815 -6.184 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.147 7.017 -7.673 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.139 5.993 -8.356 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.453 6.068 -9.148 1.00 0.00 H new ATOM 188 N MET A 13 2.172 3.756 -7.339 1.00 0.00 N ATOM 189 CA MET A 13 3.616 3.653 -7.508 1.00 0.00 C ATOM 190 C MET A 13 4.231 2.738 -6.449 1.00 0.00 C ATOM 191 O MET A 13 5.450 2.599 -6.378 1.00 0.00 O ATOM 192 CB MET A 13 4.258 5.040 -7.433 1.00 0.00 C ATOM 193 CG MET A 13 4.100 5.852 -8.708 1.00 0.00 C ATOM 194 SD MET A 13 5.486 5.641 -9.842 1.00 0.00 S ATOM 195 CE MET A 13 6.121 7.315 -9.916 1.00 0.00 C ATOM 0 H MET A 13 1.879 4.123 -6.433 1.00 0.00 H new ATOM 0 HA MET A 13 3.809 3.220 -8.489 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.816 5.592 -6.603 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.320 4.929 -7.212 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.178 5.558 -9.209 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.002 6.907 -8.452 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.984 7.348 -10.581 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.346 7.982 -10.294 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.420 7.635 -8.918 1.00 0.00 H new ATOM 205 N LYS A 14 3.376 2.118 -5.630 1.00 0.00 N ATOM 206 CA LYS A 14 3.823 1.212 -4.571 1.00 0.00 C ATOM 207 C LYS A 14 4.270 1.989 -3.331 1.00 0.00 C ATOM 208 O LYS A 14 5.023 1.476 -2.503 1.00 0.00 O ATOM 209 CB LYS A 14 4.943 0.285 -5.081 1.00 0.00 C ATOM 210 CG LYS A 14 6.350 0.703 -4.673 1.00 0.00 C ATOM 211 CD LYS A 14 7.388 0.222 -5.674 1.00 0.00 C ATOM 212 CE LYS A 14 7.869 -1.183 -5.347 1.00 0.00 C ATOM 213 NZ LYS A 14 6.988 -2.225 -5.944 1.00 0.00 N ATOM 0 H LYS A 14 2.363 2.229 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 14 2.977 0.589 -4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.757 -0.724 -4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.893 0.241 -6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.398 1.789 -4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.579 0.298 -3.687 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.962 0.237 -6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.236 0.906 -5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.886 -1.313 -5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.903 -1.313 -4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.698 -2.899 -5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.144 -1.774 -6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.505 -2.731 -6.691 1.00 0.00 H new ATOM 227 N ASN A 15 3.793 3.225 -3.205 1.00 0.00 N ATOM 228 CA ASN A 15 4.134 4.065 -2.069 1.00 0.00 C ATOM 229 C ASN A 15 3.572 3.478 -0.778 1.00 0.00 C ATOM 230 O ASN A 15 2.556 3.943 -0.260 1.00 0.00 O ATOM 231 CB ASN A 15 3.596 5.480 -2.283 1.00 0.00 C ATOM 232 CG ASN A 15 2.160 5.492 -2.771 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.288 4.846 -2.190 1.00 0.00 O ATOM 234 ND2 ASN A 15 1.907 6.229 -3.847 1.00 0.00 N ATOM 0 H ASN A 15 3.167 3.665 -3.880 1.00 0.00 H new ATOM 0 HA ASN A 15 5.220 4.107 -1.983 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.662 6.035 -1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.226 5.998 -3.006 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.960 6.275 -4.222 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.660 6.749 -4.298 1.00 0.00 H new ATOM 241 N VAL A 16 4.240 2.447 -0.270 1.00 0.00 N ATOM 242 CA VAL A 16 3.817 1.776 0.957 1.00 0.00 C ATOM 243 C VAL A 16 3.439 2.773 2.049 1.00 0.00 C ATOM 244 O VAL A 16 2.438 2.594 2.743 1.00 0.00 O ATOM 245 CB VAL A 16 4.919 0.845 1.494 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.392 -0.001 2.645 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.466 -0.037 0.382 1.00 0.00 C ATOM 0 H VAL A 16 5.082 2.055 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 16 2.938 1.187 0.696 1.00 0.00 H new ATOM 0 HB VAL A 16 5.735 1.462 1.870 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.186 -0.652 3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.057 0.651 3.452 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.556 -0.608 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.244 -0.687 0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.661 -0.645 -0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.886 0.589 -0.405 1.00 0.00 H new ATOM 257 N LEU A 17 4.244 3.819 2.202 1.00 0.00 N ATOM 258 CA LEU A 17 3.985 4.835 3.217 1.00 0.00 C ATOM 259 C LEU A 17 2.620 5.476 3.009 1.00 0.00 C ATOM 260 O LEU A 17 1.925 5.814 3.967 1.00 0.00 O ATOM 261 CB LEU A 17 5.077 5.906 3.191 1.00 0.00 C ATOM 262 CG LEU A 17 6.347 5.555 3.966 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.562 6.203 3.321 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.220 5.985 5.420 1.00 0.00 C ATOM 0 H LEU A 17 5.078 3.986 1.639 1.00 0.00 H new ATOM 0 HA LEU A 17 3.991 4.347 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.346 6.104 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.667 6.831 3.596 1.00 0.00 H new ATOM 0 HG LEU A 17 6.480 4.473 3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.457 5.942 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.663 5.846 2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.438 7.286 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.133 5.727 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.062 7.062 5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.373 5.474 5.878 1.00 0.00 H new ATOM 276 N ASN A 18 2.243 5.630 1.750 1.00 0.00 N ATOM 277 CA ASN A 18 0.958 6.221 1.400 1.00 0.00 C ATOM 278 C ASN A 18 -0.178 5.229 1.630 1.00 0.00 C ATOM 279 O ASN A 18 -1.311 5.619 1.910 1.00 0.00 O ATOM 280 CB ASN A 18 0.963 6.683 -0.060 1.00 0.00 C ATOM 281 CG ASN A 18 0.688 8.168 -0.198 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.098 8.589 -1.046 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.338 8.970 0.637 1.00 0.00 N ATOM 0 H ASN A 18 2.810 5.353 0.949 1.00 0.00 H new ATOM 0 HA ASN A 18 0.797 7.085 2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.930 6.452 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.212 6.124 -0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.195 9.979 0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.981 8.577 1.325 1.00 0.00 H new ATOM 290 N HIS A 19 0.135 3.945 1.500 1.00 0.00 N ATOM 291 CA HIS A 19 -0.857 2.894 1.685 1.00 0.00 C ATOM 292 C HIS A 19 -1.153 2.672 3.168 1.00 0.00 C ATOM 293 O HIS A 19 -2.294 2.797 3.607 1.00 0.00 O ATOM 294 CB HIS A 19 -0.376 1.594 1.020 1.00 0.00 C ATOM 295 CG HIS A 19 -0.926 0.340 1.633 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.204 -0.094 1.376 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.333 -0.529 2.488 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.360 -1.200 2.072 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.253 -1.508 2.762 1.00 0.00 N ATOM 0 H HIS A 19 1.069 3.607 1.267 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.786 3.207 1.208 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.650 1.618 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.712 1.559 1.066 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.892 0.351 0.769 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.672 -0.463 2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.267 -1.786 2.085 1.00 0.00 H new ATOM 307 N MET A 20 -0.123 2.342 3.937 1.00 0.00 N ATOM 308 CA MET A 20 -0.290 2.103 5.368 1.00 0.00 C ATOM 309 C MET A 20 -0.930 3.303 6.061 1.00 0.00 C ATOM 310 O MET A 20 -1.519 3.169 7.133 1.00 0.00 O ATOM 311 CB MET A 20 1.058 1.781 6.015 1.00 0.00 C ATOM 312 CG MET A 20 0.966 0.759 7.136 1.00 0.00 C ATOM 313 SD MET A 20 2.584 0.192 7.693 1.00 0.00 S ATOM 314 CE MET A 20 2.812 1.204 9.154 1.00 0.00 C ATOM 0 H MET A 20 0.833 2.234 3.598 1.00 0.00 H new ATOM 0 HA MET A 20 -0.956 1.249 5.487 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.739 1.408 5.250 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.492 2.701 6.408 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.429 1.196 7.978 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.383 -0.097 6.795 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.772 0.969 9.613 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.792 2.257 8.874 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.011 1.002 9.865 1.00 0.00 H new ATOM 324 N THR A 21 -0.811 4.474 5.445 1.00 0.00 N ATOM 325 CA THR A 21 -1.379 5.692 6.006 1.00 0.00 C ATOM 326 C THR A 21 -2.902 5.605 6.084 1.00 0.00 C ATOM 327 O THR A 21 -3.531 6.272 6.905 1.00 0.00 O ATOM 328 CB THR A 21 -0.954 6.902 5.167 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.831 8.057 5.978 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.908 7.236 4.037 1.00 0.00 C ATOM 0 H THR A 21 -0.326 4.604 4.557 1.00 0.00 H new ATOM 0 HA THR A 21 -0.999 5.811 7.021 1.00 0.00 H new ATOM 0 HB THR A 21 0.002 6.615 4.730 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.558 8.818 5.424 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.536 8.104 3.492 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.981 6.385 3.359 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.893 7.460 4.447 1.00 0.00 H new ATOM 338 N HIS A 22 -3.486 4.789 5.215 1.00 0.00 N ATOM 339 CA HIS A 22 -4.940 4.627 5.180 1.00 0.00 C ATOM 340 C HIS A 22 -5.359 3.164 5.261 1.00 0.00 C ATOM 341 O HIS A 22 -6.528 2.861 5.496 1.00 0.00 O ATOM 342 CB HIS A 22 -5.515 5.244 3.903 1.00 0.00 C ATOM 343 CG HIS A 22 -4.926 4.696 2.633 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.710 5.477 1.518 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.505 3.446 2.296 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.185 4.738 0.558 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.047 3.505 1.005 1.00 0.00 N ATOM 0 H HIS A 22 -2.981 4.230 4.527 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.336 5.142 6.055 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.593 5.083 3.889 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.354 6.322 3.929 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.923 6.472 1.446 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.528 2.571 2.928 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.914 5.085 -0.428 1.00 0.00 H new ATOM 356 N CYS A 23 -4.417 2.261 5.035 1.00 0.00 N ATOM 357 CA CYS A 23 -4.706 0.847 5.051 1.00 0.00 C ATOM 358 C CYS A 23 -4.098 0.172 6.278 1.00 0.00 C ATOM 359 O CYS A 23 -3.567 0.838 7.166 1.00 0.00 O ATOM 360 CB CYS A 23 -4.149 0.237 3.776 1.00 0.00 C ATOM 361 SG CYS A 23 -5.358 0.094 2.415 1.00 0.00 S ATOM 0 H CYS A 23 -3.443 2.490 4.838 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.784 0.695 5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.308 0.841 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.758 -0.755 4.003 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.898 -0.717 1.509 1.00 0.00 H new