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+ 155:sc= -0.184 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 51:sc= -5.12! USER MOD Set 1.3: A 10 CYS SG : rot -102:sc= 0.626 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -6.05 F(o=-17!,f=-15) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -3.84! C(o=-15!,f=-23!) USER MOD Set 1.6: A 23 CYS SG : rot -169:sc= -0.357 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 12 THR OG1 : rot 92:sc= 0.0359 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.585 F(o=-1.5,f=-0.58) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) 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 0.609 -3.407 3.878 1.00 0.00 N ATOM 2 CA GLU A 1 1.550 -3.151 2.756 1.00 0.00 C ATOM 3 C GLU A 1 0.804 -2.957 1.444 1.00 0.00 C ATOM 4 O GLU A 1 -0.075 -3.742 1.090 1.00 0.00 O ATOM 5 CB GLU A 1 2.514 -4.333 2.648 1.00 0.00 C ATOM 6 CG GLU A 1 3.915 -3.937 2.210 1.00 0.00 C ATOM 7 CD GLU A 1 4.882 -5.104 2.225 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.083 -5.695 3.307 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.439 -5.428 1.155 1.00 0.00 O ATOM 0 H1 GLU A 1 1.099 -3.936 4.628 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.268 -2.501 4.259 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.199 -3.963 3.533 1.00 0.00 H new ATOM 0 HA GLU A 1 2.103 -2.233 2.956 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.572 -4.833 3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.111 -5.056 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.873 -3.518 1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.289 -3.152 2.867 1.00 0.00 H new ATOM 18 N VAL A 2 1.163 -1.898 0.730 1.00 0.00 N ATOM 19 CA VAL A 2 0.538 -1.580 -0.545 1.00 0.00 C ATOM 20 C VAL A 2 0.654 -2.742 -1.527 1.00 0.00 C ATOM 21 O VAL A 2 -0.237 -2.968 -2.346 1.00 0.00 O ATOM 22 CB VAL A 2 1.171 -0.320 -1.164 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.608 -0.588 -1.588 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.340 0.179 -2.338 1.00 0.00 C ATOM 0 H VAL A 2 1.889 -1.241 1.016 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.518 -1.393 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 2 1.186 0.462 -0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.034 0.316 -2.022 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.195 -0.884 -0.718 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.626 -1.389 -2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.805 1.070 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.284 -0.598 -3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.665 0.423 -1.995 1.00 0.00 H new ATOM 34 N ARG A 3 1.757 -3.478 -1.436 1.00 0.00 N ATOM 35 CA ARG A 3 1.989 -4.617 -2.315 1.00 0.00 C ATOM 36 C ARG A 3 0.960 -5.716 -2.067 1.00 0.00 C ATOM 37 O ARG A 3 0.653 -6.504 -2.960 1.00 0.00 O ATOM 38 CB ARG A 3 3.401 -5.168 -2.107 1.00 0.00 C ATOM 39 CG ARG A 3 4.048 -5.682 -3.383 1.00 0.00 C ATOM 40 CD ARG A 3 4.932 -4.625 -4.024 1.00 0.00 C ATOM 41 NE ARG A 3 6.135 -5.204 -4.618 1.00 0.00 N ATOM 42 CZ ARG A 3 6.155 -5.829 -5.793 1.00 0.00 C ATOM 43 NH1 ARG A 3 5.041 -5.958 -6.503 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.293 -6.325 -6.260 1.00 0.00 N ATOM 0 H ARG A 3 2.503 -3.306 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 3 1.887 -4.276 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.028 -4.385 -1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.362 -5.977 -1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.642 -6.568 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.274 -5.987 -4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.367 -4.097 -4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.217 -3.887 -3.274 1.00 0.00 H new ATOM 0 HE ARG A 3 7.011 -5.125 -4.102 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.164 -5.577 -6.149 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.062 -6.438 -7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.152 -6.227 -5.719 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.309 -6.804 -7.160 1.00 0.00 H new ATOM 58 N ALA A 4 0.431 -5.763 -0.848 1.00 0.00 N ATOM 59 CA ALA A 4 -0.562 -6.767 -0.486 1.00 0.00 C ATOM 60 C ALA A 4 -1.979 -6.196 -0.515 1.00 0.00 C ATOM 61 O ALA A 4 -2.941 -6.893 -0.193 1.00 0.00 O ATOM 62 CB ALA A 4 -0.253 -7.343 0.887 1.00 0.00 C ATOM 0 H ALA A 4 0.673 -5.118 -0.096 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.512 -7.564 -1.227 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.002 -8.091 1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.733 -7.807 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.268 -6.544 1.628 1.00 0.00 H new ATOM 68 N CYS A 5 -2.105 -4.930 -0.904 1.00 0.00 N ATOM 69 CA CYS A 5 -3.409 -4.284 -0.973 1.00 0.00 C ATOM 70 C CYS A 5 -4.191 -4.766 -2.189 1.00 0.00 C ATOM 71 O CYS A 5 -3.614 -5.284 -3.145 1.00 0.00 O ATOM 72 CB CYS A 5 -3.258 -2.765 -1.038 1.00 0.00 C ATOM 73 SG CYS A 5 -4.798 -1.862 -0.690 1.00 0.00 S ATOM 0 H CYS A 5 -1.322 -4.335 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.957 -4.551 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.495 -2.454 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.900 -2.486 -2.029 1.00 0.00 H new ATOM 0 HG CYS A 5 -5.316 -2.300 0.419 1.00 0.00 H new ATOM 78 N SER A 6 -5.505 -4.582 -2.151 1.00 0.00 N ATOM 79 CA SER A 6 -6.365 -4.986 -3.255 1.00 0.00 C ATOM 80 C SER A 6 -7.072 -3.776 -3.863 1.00 0.00 C ATOM 81 O SER A 6 -8.069 -3.922 -4.571 1.00 0.00 O ATOM 82 CB SER A 6 -7.398 -6.008 -2.777 1.00 0.00 C ATOM 83 OG SER A 6 -7.909 -5.660 -1.502 1.00 0.00 O ATOM 0 H SER A 6 -5.998 -4.155 -1.367 1.00 0.00 H new ATOM 0 HA SER A 6 -5.740 -5.444 -4.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.215 -6.067 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.942 -6.997 -2.732 1.00 0.00 H new ATOM 0 HG SER A 6 -8.568 -6.328 -1.220 1.00 0.00 H new ATOM 89 N LEU A 7 -6.553 -2.581 -3.583 1.00 0.00 N ATOM 90 CA LEU A 7 -7.144 -1.353 -4.106 1.00 0.00 C ATOM 91 C LEU A 7 -6.299 -0.775 -5.240 1.00 0.00 C ATOM 92 O LEU A 7 -5.071 -0.849 -5.209 1.00 0.00 O ATOM 93 CB LEU A 7 -7.291 -0.316 -2.991 1.00 0.00 C ATOM 94 CG LEU A 7 -8.216 -0.726 -1.841 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.596 -0.369 -0.497 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.579 -0.066 -1.994 1.00 0.00 C ATOM 0 H LEU A 7 -5.728 -2.439 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.130 -1.599 -4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.303 -0.101 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.665 0.611 -3.425 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.350 -1.807 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.270 -0.669 0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.645 -0.889 -0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.429 0.707 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.224 -0.368 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.462 1.018 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.029 -0.375 -2.938 1.00 0.00 H new ATOM 108 N PRO A 8 -6.950 -0.182 -6.257 1.00 0.00 N ATOM 109 CA PRO A 8 -6.254 0.416 -7.397 1.00 0.00 C ATOM 110 C PRO A 8 -5.695 1.801 -7.079 1.00 0.00 C ATOM 111 O PRO A 8 -4.984 2.395 -7.890 1.00 0.00 O ATOM 112 CB PRO A 8 -7.352 0.512 -8.452 1.00 0.00 C ATOM 113 CG PRO A 8 -8.605 0.706 -7.669 1.00 0.00 C ATOM 114 CD PRO A 8 -8.415 -0.043 -6.373 1.00 0.00 C ATOM 0 HA PRO A 8 -5.388 -0.170 -7.706 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.176 1.345 -9.133 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.399 -0.392 -9.059 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.787 1.764 -7.483 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.468 0.325 -8.215 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.833 0.506 -5.529 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.908 -1.015 -6.397 1.00 0.00 H new ATOM 122 N HIS A 9 -6.020 2.311 -5.893 1.00 0.00 N ATOM 123 CA HIS A 9 -5.551 3.625 -5.467 1.00 0.00 C ATOM 124 C HIS A 9 -4.149 3.534 -4.881 1.00 0.00 C ATOM 125 O HIS A 9 -3.261 4.311 -5.233 1.00 0.00 O ATOM 126 CB HIS A 9 -6.500 4.215 -4.424 1.00 0.00 C ATOM 127 CG HIS A 9 -6.256 5.666 -4.149 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.114 6.666 -4.556 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.241 6.284 -3.501 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.636 7.836 -4.171 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.502 7.631 -3.528 1.00 0.00 N ATOM 0 H HIS A 9 -6.607 1.832 -5.210 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.527 4.274 -6.343 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.527 4.085 -4.764 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.399 3.655 -3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.385 5.806 -3.047 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.095 8.797 -4.352 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.914 8.357 -3.117 1.00 0.00 H new ATOM 140 N CYS A 10 -3.965 2.581 -3.978 1.00 0.00 N ATOM 141 CA CYS A 10 -2.679 2.379 -3.326 1.00 0.00 C ATOM 142 C CYS A 10 -1.660 1.799 -4.300 1.00 0.00 C ATOM 143 O CYS A 10 -0.461 2.050 -4.180 1.00 0.00 O ATOM 144 CB CYS A 10 -2.838 1.451 -2.120 1.00 0.00 C ATOM 145 SG CYS A 10 -4.362 1.725 -1.156 1.00 0.00 S ATOM 0 H CYS A 10 -4.694 1.933 -3.679 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.315 3.348 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.823 0.418 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.978 1.579 -1.462 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.078 2.391 -0.076 1.00 0.00 H new ATOM 150 N ARG A 11 -2.144 1.026 -5.266 1.00 0.00 N ATOM 151 CA ARG A 11 -1.271 0.415 -6.261 1.00 0.00 C ATOM 152 C ARG A 11 -0.790 1.458 -7.266 1.00 0.00 C ATOM 153 O ARG A 11 -1.380 1.625 -8.333 1.00 0.00 O ATOM 154 CB ARG A 11 -2.002 -0.720 -6.984 1.00 0.00 C ATOM 155 CG ARG A 11 -1.303 -2.065 -6.865 1.00 0.00 C ATOM 156 CD ARG A 11 -0.410 -2.337 -8.066 1.00 0.00 C ATOM 157 NE ARG A 11 -1.036 -3.254 -9.016 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.365 -3.932 -9.944 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.951 -3.800 -10.051 1.00 0.00 N ATOM 160 NH2 ARG A 11 -1.012 -4.746 -10.768 1.00 0.00 N ATOM 0 H ARG A 11 -3.134 0.808 -5.381 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.402 0.002 -5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.011 -0.807 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.102 -0.463 -8.039 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.705 -2.086 -5.954 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.047 -2.857 -6.777 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.180 -1.397 -8.567 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.537 -2.757 -7.726 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.047 -3.382 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.454 -3.176 -9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.460 -4.322 -10.764 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.023 -4.852 -10.690 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.498 -5.266 -11.479 1.00 0.00 H new ATOM 174 N THR A 12 0.281 2.160 -6.913 1.00 0.00 N ATOM 175 CA THR A 12 0.839 3.191 -7.779 1.00 0.00 C ATOM 176 C THR A 12 2.352 3.032 -7.916 1.00 0.00 C ATOM 177 O THR A 12 2.841 2.477 -8.900 1.00 0.00 O ATOM 178 CB THR A 12 0.502 4.579 -7.228 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.900 4.768 -7.172 1.00 0.00 O ATOM 180 CG2 THR A 12 1.085 5.710 -8.048 1.00 0.00 C ATOM 0 H THR A 12 0.780 2.034 -6.033 1.00 0.00 H new ATOM 0 HA THR A 12 0.395 3.082 -8.769 1.00 0.00 H new ATOM 0 HB THR A 12 0.946 4.609 -6.233 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.231 4.499 -6.290 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.807 6.664 -7.601 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.171 5.622 -8.069 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.697 5.659 -9.065 1.00 0.00 H new ATOM 188 N MET A 13 3.090 3.520 -6.921 1.00 0.00 N ATOM 189 CA MET A 13 4.544 3.429 -6.931 1.00 0.00 C ATOM 190 C MET A 13 5.049 2.538 -5.798 1.00 0.00 C ATOM 191 O MET A 13 6.255 2.433 -5.577 1.00 0.00 O ATOM 192 CB MET A 13 5.162 4.823 -6.812 1.00 0.00 C ATOM 193 CG MET A 13 4.914 5.704 -8.025 1.00 0.00 C ATOM 194 SD MET A 13 6.254 6.874 -8.320 1.00 0.00 S ATOM 195 CE MET A 13 5.832 7.466 -9.957 1.00 0.00 C ATOM 0 H MET A 13 2.703 3.982 -6.098 1.00 0.00 H new ATOM 0 HA MET A 13 4.846 2.982 -7.878 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.759 5.316 -5.927 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.237 4.723 -6.660 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.786 5.075 -8.906 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.982 6.252 -7.886 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.570 8.200 -10.280 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.822 6.629 -10.655 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.846 7.930 -9.933 1.00 0.00 H new ATOM 205 N LYS A 14 4.119 1.900 -5.083 1.00 0.00 N ATOM 206 CA LYS A 14 4.458 1.013 -3.970 1.00 0.00 C ATOM 207 C LYS A 14 4.735 1.809 -2.693 1.00 0.00 C ATOM 208 O LYS A 14 5.373 1.309 -1.766 1.00 0.00 O ATOM 209 CB LYS A 14 5.653 0.112 -4.334 1.00 0.00 C ATOM 210 CG LYS A 14 6.989 0.563 -3.756 1.00 0.00 C ATOM 211 CD LYS A 14 8.154 0.093 -4.612 1.00 0.00 C ATOM 212 CE LYS A 14 9.485 0.558 -4.044 1.00 0.00 C ATOM 213 NZ LYS A 14 10.566 -0.440 -4.272 1.00 0.00 N ATOM 0 H LYS A 14 3.118 1.983 -5.258 1.00 0.00 H new ATOM 0 HA LYS A 14 3.598 0.371 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.446 -0.901 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.739 0.066 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.006 1.650 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.099 0.173 -2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.144 -0.995 -4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.038 0.473 -5.627 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.764 1.506 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.379 0.741 -2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.457 -0.085 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.312 -1.338 -3.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.685 -0.596 -5.293 1.00 0.00 H new ATOM 227 N ASN A 15 4.243 3.044 -2.646 1.00 0.00 N ATOM 228 CA ASN A 15 4.430 3.897 -1.484 1.00 0.00 C ATOM 229 C ASN A 15 3.675 3.341 -0.280 1.00 0.00 C ATOM 230 O ASN A 15 2.622 3.853 0.097 1.00 0.00 O ATOM 231 CB ASN A 15 3.953 5.316 -1.794 1.00 0.00 C ATOM 232 CG ASN A 15 2.600 5.342 -2.480 1.00 0.00 C ATOM 233 OD1 ASN A 15 2.520 6.046 -3.603 1.00 0.00 O flip ATOM 234 ND2 ASN A 15 1.639 4.736 -2.006 1.00 0.00 N flip ATOM 0 H ASN A 15 3.711 3.474 -3.403 1.00 0.00 H new ATOM 0 HA ASN A 15 5.492 3.923 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.897 5.887 -0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.687 5.811 -2.429 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.746 4.207 -1.140 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.736 4.762 -2.479 1.00 0.00 H new ATOM 241 N VAL A 16 4.222 2.284 0.314 1.00 0.00 N ATOM 242 CA VAL A 16 3.603 1.647 1.473 1.00 0.00 C ATOM 243 C VAL A 16 3.250 2.665 2.551 1.00 0.00 C ATOM 244 O VAL A 16 2.252 2.513 3.256 1.00 0.00 O ATOM 245 CB VAL A 16 4.523 0.574 2.081 1.00 0.00 C ATOM 246 CG1 VAL A 16 3.785 -0.222 3.146 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.065 -0.345 0.997 1.00 0.00 C ATOM 0 H VAL A 16 5.094 1.850 0.011 1.00 0.00 H new ATOM 0 HA VAL A 16 2.688 1.176 1.115 1.00 0.00 H new ATOM 0 HB VAL A 16 5.368 1.074 2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.452 -0.976 3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.454 0.450 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.919 -0.711 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.713 -1.097 1.448 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.236 -0.838 0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.635 0.240 0.275 1.00 0.00 H new ATOM 257 N LEU A 17 4.070 3.705 2.678 1.00 0.00 N ATOM 258 CA LEU A 17 3.832 4.741 3.673 1.00 0.00 C ATOM 259 C LEU A 17 2.465 5.377 3.469 1.00 0.00 C ATOM 260 O LEU A 17 1.780 5.736 4.427 1.00 0.00 O ATOM 261 CB LEU A 17 4.925 5.809 3.599 1.00 0.00 C ATOM 262 CG LEU A 17 6.357 5.277 3.682 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.304 6.173 2.899 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.801 5.168 5.133 1.00 0.00 C ATOM 0 H LEU A 17 4.902 3.851 2.106 1.00 0.00 H new ATOM 0 HA LEU A 17 3.856 4.280 4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.812 6.359 2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.771 6.522 4.409 1.00 0.00 H new ATOM 0 HG LEU A 17 6.382 4.281 3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.318 5.780 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.997 6.201 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.276 7.181 3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.822 4.788 5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.761 6.152 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.139 4.486 5.666 1.00 0.00 H new ATOM 276 N ASN A 18 2.073 5.499 2.211 1.00 0.00 N ATOM 277 CA ASN A 18 0.782 6.077 1.860 1.00 0.00 C ATOM 278 C ASN A 18 -0.340 5.083 2.127 1.00 0.00 C ATOM 279 O ASN A 18 -1.429 5.458 2.562 1.00 0.00 O ATOM 280 CB ASN A 18 0.769 6.502 0.390 1.00 0.00 C ATOM 281 CG ASN A 18 0.016 7.799 0.170 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.203 7.801 -0.004 1.00 0.00 O ATOM 283 ND2 ASN A 18 0.740 8.912 0.177 1.00 0.00 N ATOM 0 H ASN A 18 2.633 5.204 1.411 1.00 0.00 H new ATOM 0 HA ASN A 18 0.622 6.958 2.482 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.794 6.616 0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.313 5.714 -0.209 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.288 9.815 0.034 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.748 8.864 0.325 1.00 0.00 H new ATOM 290 N HIS A 19 -0.062 3.813 1.862 1.00 0.00 N ATOM 291 CA HIS A 19 -1.042 2.755 2.071 1.00 0.00 C ATOM 292 C HIS A 19 -1.159 2.407 3.554 1.00 0.00 C ATOM 293 O HIS A 19 -2.169 1.861 3.992 1.00 0.00 O ATOM 294 CB HIS A 19 -0.666 1.513 1.253 1.00 0.00 C ATOM 295 CG HIS A 19 -1.301 0.242 1.738 1.00 0.00 C ATOM 296 ND1 HIS A 19 -0.798 -0.705 2.567 1.00 0.00 N flip ATOM 297 CD2 HIS A 19 -2.575 -0.122 1.371 1.00 0.00 C flip ATOM 298 CE1 HIS A 19 -1.768 -1.662 2.714 1.00 0.00 C flip ATOM 299 NE2 HIS A 19 -2.815 -1.265 1.979 1.00 0.00 N flip ATOM 0 H HIS A 19 0.836 3.490 1.501 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.013 3.115 1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.952 1.676 0.214 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.417 1.394 1.270 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.243 0.419 0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.701 -2.562 3.307 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -3.690 -1.784 1.900 1.00 0.00 H new ATOM 307 N MET A 20 -0.125 2.726 4.323 1.00 0.00 N ATOM 308 CA MET A 20 -0.131 2.440 5.753 1.00 0.00 C ATOM 309 C MET A 20 -0.748 3.587 6.549 1.00 0.00 C ATOM 310 O MET A 20 -0.568 3.677 7.764 1.00 0.00 O ATOM 311 CB MET A 20 1.291 2.165 6.247 1.00 0.00 C ATOM 312 CG MET A 20 1.363 1.111 7.340 1.00 0.00 C ATOM 313 SD MET A 20 3.048 0.815 7.909 1.00 0.00 S ATOM 314 CE MET A 20 2.986 -0.942 8.252 1.00 0.00 C ATOM 0 H MET A 20 0.723 3.180 3.984 1.00 0.00 H new ATOM 0 HA MET A 20 -0.743 1.552 5.911 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.904 1.845 5.404 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.723 3.094 6.620 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.749 1.425 8.184 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.940 0.178 6.968 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.958 -1.277 8.614 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.229 -1.138 9.011 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.733 -1.482 7.340 1.00 0.00 H new ATOM 324 N THR A 21 -1.481 4.460 5.863 1.00 0.00 N ATOM 325 CA THR A 21 -2.125 5.590 6.509 1.00 0.00 C ATOM 326 C THR A 21 -3.648 5.516 6.356 1.00 0.00 C ATOM 327 O THR A 21 -4.374 6.334 6.921 1.00 0.00 O ATOM 328 CB THR A 21 -1.573 6.906 5.933 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.684 7.514 6.852 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.634 7.933 5.586 1.00 0.00 C ATOM 0 H THR A 21 -1.641 4.402 4.857 1.00 0.00 H new ATOM 0 HA THR A 21 -1.903 5.557 7.576 1.00 0.00 H new ATOM 0 HB THR A 21 -1.073 6.614 5.010 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.340 8.349 6.471 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.157 8.828 5.187 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.311 7.519 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.198 8.191 6.483 1.00 0.00 H new ATOM 338 N HIS A 22 -4.131 4.537 5.589 1.00 0.00 N ATOM 339 CA HIS A 22 -5.569 4.384 5.375 1.00 0.00 C ATOM 340 C HIS A 22 -5.997 2.921 5.313 1.00 0.00 C ATOM 341 O HIS A 22 -7.178 2.609 5.467 1.00 0.00 O ATOM 342 CB HIS A 22 -5.997 5.089 4.085 1.00 0.00 C ATOM 343 CG HIS A 22 -5.273 4.627 2.850 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.981 5.476 1.804 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.786 3.408 2.485 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.352 4.806 0.856 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.217 3.553 1.245 1.00 0.00 N ATOM 0 H HIS A 22 -3.554 3.845 5.111 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.062 4.842 6.232 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.067 4.938 3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.840 6.161 4.203 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -5.215 6.468 1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.838 2.498 3.064 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.006 5.216 -0.081 1.00 0.00 H new ATOM 356 N CYS A 23 -5.051 2.029 5.057 1.00 0.00 N ATOM 357 CA CYS A 23 -5.349 0.622 4.940 1.00 0.00 C ATOM 358 C CYS A 23 -4.841 -0.155 6.151 1.00 0.00 C ATOM 359 O CYS A 23 -4.024 0.346 6.924 1.00 0.00 O ATOM 360 CB CYS A 23 -4.701 0.105 3.665 1.00 0.00 C ATOM 361 SG CYS A 23 -5.802 0.085 2.210 1.00 0.00 S ATOM 0 H CYS A 23 -4.067 2.264 4.927 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.429 0.481 4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.832 0.722 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.336 -0.907 3.842 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.234 -0.576 1.245 1.00 0.00 H new