USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 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+ 134:sc= 0 (180deg=-0.0336) USER MOD Set 1.2: A 5 CYS SG : rot -173:sc= -4.6! USER MOD Set 1.3: A 10 CYS SG : rot -103:sc= 2.1 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -8.69! K(o=-18!,f=-15) USER MOD Set 1.5: A 20 MET CE :methyl -178:sc= 0 (180deg=0) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -5.83! C(o=-18!,f=-24!) USER MOD Set 1.7: A 23 CYS SG : rot -162:sc= -0.491 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.0077) USER MOD Single : A 12 THR OG1 : rot 88:sc= 0.0993 USER MOD Single : A 13 MET CE :methyl -155:sc= -0.163 (180deg=-0.755) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.78 K(o=-3.8,f=-4.8!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.00684 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.320 -3.167 3.742 1.00 0.00 N ATOM 2 CA GLU A 1 2.068 -2.915 2.483 1.00 0.00 C ATOM 3 C GLU A 1 1.122 -2.756 1.301 1.00 0.00 C ATOM 4 O GLU A 1 0.172 -3.522 1.141 1.00 0.00 O ATOM 5 CB GLU A 1 3.026 -4.084 2.241 1.00 0.00 C ATOM 6 CG GLU A 1 4.251 -4.062 3.140 1.00 0.00 C ATOM 7 CD GLU A 1 5.148 -5.267 2.932 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.660 -6.405 3.095 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.338 -5.072 2.605 1.00 0.00 O ATOM 0 H1 GLU A 1 1.766 -3.951 4.259 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.335 -2.311 4.332 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.336 -3.416 3.517 1.00 0.00 H new ATOM 0 HA GLU A 1 2.628 -1.985 2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.490 -5.020 2.395 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.349 -4.069 1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.821 -3.152 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.932 -4.026 4.182 1.00 0.00 H new ATOM 18 N VAL A 2 1.391 -1.751 0.478 1.00 0.00 N ATOM 19 CA VAL A 2 0.571 -1.475 -0.691 1.00 0.00 C ATOM 20 C VAL A 2 0.602 -2.640 -1.676 1.00 0.00 C ATOM 21 O VAL A 2 -0.412 -2.977 -2.288 1.00 0.00 O ATOM 22 CB VAL A 2 1.039 -0.190 -1.400 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.398 -0.394 -2.056 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.007 0.267 -2.420 1.00 0.00 C ATOM 0 H VAL A 2 2.176 -1.111 0.601 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.453 -1.338 -0.343 1.00 0.00 H new ATOM 0 HB VAL A 2 1.144 0.593 -0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.706 0.528 -2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.132 -0.661 -1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.330 -1.195 -2.792 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.357 1.176 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.138 -0.514 -3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.939 0.467 -1.916 1.00 0.00 H new ATOM 34 N ARG A 3 1.773 -3.253 -1.822 1.00 0.00 N ATOM 35 CA ARG A 3 1.937 -4.381 -2.731 1.00 0.00 C ATOM 36 C ARG A 3 0.990 -5.520 -2.364 1.00 0.00 C ATOM 37 O ARG A 3 0.594 -6.310 -3.220 1.00 0.00 O ATOM 38 CB ARG A 3 3.384 -4.877 -2.704 1.00 0.00 C ATOM 39 CG ARG A 3 3.886 -5.361 -4.054 1.00 0.00 C ATOM 40 CD ARG A 3 3.662 -6.855 -4.230 1.00 0.00 C ATOM 41 NE ARG A 3 4.671 -7.646 -3.530 1.00 0.00 N ATOM 42 CZ ARG A 3 5.951 -7.701 -3.890 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.382 -7.014 -4.941 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.802 -8.446 -3.198 1.00 0.00 N ATOM 0 H ARG A 3 2.622 -2.987 -1.322 1.00 0.00 H new ATOM 0 HA ARG A 3 1.694 -4.042 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.029 -4.071 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.468 -5.689 -1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.374 -4.819 -4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.949 -5.138 -4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.672 -7.119 -3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.680 -7.102 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 3 4.377 -8.188 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.731 -6.440 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.364 -7.060 -5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.475 -8.976 -2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.783 -8.489 -3.473 1.00 0.00 H new ATOM 58 N ALA A 4 0.631 -5.598 -1.086 1.00 0.00 N ATOM 59 CA ALA A 4 -0.269 -6.642 -0.610 1.00 0.00 C ATOM 60 C ALA A 4 -1.709 -6.141 -0.509 1.00 0.00 C ATOM 61 O ALA A 4 -2.599 -6.875 -0.081 1.00 0.00 O ATOM 62 CB ALA A 4 0.202 -7.169 0.737 1.00 0.00 C ATOM 0 H ALA A 4 0.949 -4.952 -0.363 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.251 -7.453 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.479 -7.948 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.205 -7.583 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.217 -6.355 1.461 1.00 0.00 H new ATOM 68 N CYS A 5 -1.936 -4.892 -0.907 1.00 0.00 N ATOM 69 CA CYS A 5 -3.270 -4.309 -0.860 1.00 0.00 C ATOM 70 C CYS A 5 -4.142 -4.856 -1.985 1.00 0.00 C ATOM 71 O CYS A 5 -3.636 -5.382 -2.976 1.00 0.00 O ATOM 72 CB CYS A 5 -3.198 -2.788 -0.969 1.00 0.00 C ATOM 73 SG CYS A 5 -4.737 -1.948 -0.481 1.00 0.00 S ATOM 0 H CYS A 5 -1.214 -4.267 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.715 -4.579 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.382 -2.426 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.956 -2.517 -1.997 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.641 -0.679 -0.744 1.00 0.00 H new ATOM 78 N SER A 6 -5.454 -4.719 -1.830 1.00 0.00 N ATOM 79 CA SER A 6 -6.394 -5.189 -2.839 1.00 0.00 C ATOM 80 C SER A 6 -7.131 -4.018 -3.488 1.00 0.00 C ATOM 81 O SER A 6 -8.157 -4.207 -4.141 1.00 0.00 O ATOM 82 CB SER A 6 -7.402 -6.157 -2.215 1.00 0.00 C ATOM 83 OG SER A 6 -6.743 -7.198 -1.516 1.00 0.00 O ATOM 0 H SER A 6 -5.890 -4.286 -1.016 1.00 0.00 H new ATOM 0 HA SER A 6 -5.828 -5.710 -3.611 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.057 -5.615 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.034 -6.582 -2.995 1.00 0.00 H new ATOM 0 HG SER A 6 -7.408 -7.802 -1.125 1.00 0.00 H new ATOM 89 N LEU A 7 -6.605 -2.806 -3.305 1.00 0.00 N ATOM 90 CA LEU A 7 -7.222 -1.614 -3.876 1.00 0.00 C ATOM 91 C LEU A 7 -6.430 -1.108 -5.080 1.00 0.00 C ATOM 92 O LEU A 7 -5.201 -1.171 -5.096 1.00 0.00 O ATOM 93 CB LEU A 7 -7.322 -0.509 -2.822 1.00 0.00 C ATOM 94 CG LEU A 7 -8.127 -0.874 -1.572 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.460 -0.319 -0.320 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.554 -0.360 -1.691 1.00 0.00 C ATOM 0 H LEU A 7 -5.757 -2.627 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.224 -1.884 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.314 -0.227 -2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.773 0.370 -3.282 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.157 -1.960 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.049 -0.590 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.457 -0.736 -0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.396 0.767 -0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.113 -0.628 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.542 0.724 -1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.031 -0.808 -2.563 1.00 0.00 H new ATOM 108 N PRO A 8 -7.128 -0.591 -6.108 1.00 0.00 N ATOM 109 CA PRO A 8 -6.486 -0.069 -7.314 1.00 0.00 C ATOM 110 C PRO A 8 -5.977 1.361 -7.135 1.00 0.00 C ATOM 111 O PRO A 8 -5.447 1.961 -8.070 1.00 0.00 O ATOM 112 CB PRO A 8 -7.617 -0.108 -8.338 1.00 0.00 C ATOM 113 CG PRO A 8 -8.852 0.125 -7.537 1.00 0.00 C ATOM 114 CD PRO A 8 -8.599 -0.473 -6.174 1.00 0.00 C ATOM 0 HA PRO A 8 -5.604 -0.645 -7.596 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.488 0.659 -9.101 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.653 -1.068 -8.853 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.068 1.190 -7.459 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.715 -0.342 -8.011 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.985 0.165 -5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.083 -1.444 -6.067 1.00 0.00 H new ATOM 122 N HIS A 9 -6.142 1.903 -5.931 1.00 0.00 N ATOM 123 CA HIS A 9 -5.700 3.261 -5.633 1.00 0.00 C ATOM 124 C HIS A 9 -4.288 3.258 -5.064 1.00 0.00 C ATOM 125 O HIS A 9 -3.439 4.054 -5.467 1.00 0.00 O ATOM 126 CB HIS A 9 -6.649 3.921 -4.632 1.00 0.00 C ATOM 127 CG HIS A 9 -6.407 5.387 -4.460 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.284 6.354 -4.903 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.376 6.051 -3.886 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.802 7.550 -4.610 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.646 7.393 -3.992 1.00 0.00 N ATOM 0 H HIS A 9 -6.579 1.421 -5.146 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.704 3.827 -6.564 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.677 3.766 -4.961 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.546 3.428 -3.666 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.503 5.607 -3.430 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.274 8.495 -4.838 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.050 8.146 -3.649 1.00 0.00 H new ATOM 140 N CYS A 10 -4.051 2.361 -4.118 1.00 0.00 N ATOM 141 CA CYS A 10 -2.749 2.248 -3.474 1.00 0.00 C ATOM 142 C CYS A 10 -1.707 1.705 -4.445 1.00 0.00 C ATOM 143 O CYS A 10 -0.539 2.092 -4.398 1.00 0.00 O ATOM 144 CB CYS A 10 -2.845 1.342 -2.245 1.00 0.00 C ATOM 145 SG CYS A 10 -4.363 1.575 -1.261 1.00 0.00 S ATOM 0 H CYS A 10 -4.747 1.697 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.437 3.244 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.791 0.303 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.980 1.522 -1.606 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.087 2.266 -0.195 1.00 0.00 H new ATOM 150 N ARG A 11 -2.136 0.810 -5.329 1.00 0.00 N ATOM 151 CA ARG A 11 -1.236 0.220 -6.313 1.00 0.00 C ATOM 152 C ARG A 11 -0.843 1.251 -7.366 1.00 0.00 C ATOM 153 O ARG A 11 -1.457 1.333 -8.429 1.00 0.00 O ATOM 154 CB ARG A 11 -1.897 -0.989 -6.980 1.00 0.00 C ATOM 155 CG ARG A 11 -1.510 -2.318 -6.353 1.00 0.00 C ATOM 156 CD ARG A 11 -0.042 -2.641 -6.585 1.00 0.00 C ATOM 157 NE ARG A 11 0.179 -3.289 -7.876 1.00 0.00 N ATOM 158 CZ ARG A 11 0.428 -2.631 -9.008 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.488 -1.305 -9.018 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.618 -3.304 -10.135 1.00 0.00 N ATOM 0 H ARG A 11 -3.099 0.478 -5.384 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.334 -0.112 -5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.980 -0.874 -6.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.627 -1.003 -8.036 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.712 -2.288 -5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.128 -3.112 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.543 -1.723 -6.535 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.317 -3.291 -5.787 1.00 0.00 H new ATOM 0 HE ARG A 11 0.140 -4.308 -7.913 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.343 -0.781 -8.155 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.679 -0.810 -9.889 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.573 -4.323 -10.134 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.809 -2.803 -11.003 1.00 0.00 H new ATOM 174 N THR A 12 0.182 2.040 -7.059 1.00 0.00 N ATOM 175 CA THR A 12 0.655 3.070 -7.975 1.00 0.00 C ATOM 176 C THR A 12 2.173 3.008 -8.133 1.00 0.00 C ATOM 177 O THR A 12 2.683 2.432 -9.095 1.00 0.00 O ATOM 178 CB THR A 12 0.232 4.452 -7.472 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.179 4.547 -7.396 1.00 0.00 O ATOM 180 CG2 THR A 12 0.722 5.588 -8.346 1.00 0.00 C ATOM 0 H THR A 12 0.701 1.985 -6.182 1.00 0.00 H new ATOM 0 HA THR A 12 0.206 2.892 -8.952 1.00 0.00 H new ATOM 0 HB THR A 12 0.690 4.551 -6.488 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.482 4.225 -6.521 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.386 6.538 -7.930 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.811 5.574 -8.384 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.322 5.471 -9.353 1.00 0.00 H new ATOM 188 N MET A 13 2.892 3.602 -7.184 1.00 0.00 N ATOM 189 CA MET A 13 4.349 3.610 -7.219 1.00 0.00 C ATOM 190 C MET A 13 4.931 2.763 -6.088 1.00 0.00 C ATOM 191 O MET A 13 6.144 2.740 -5.888 1.00 0.00 O ATOM 192 CB MET A 13 4.873 5.043 -7.118 1.00 0.00 C ATOM 193 CG MET A 13 4.785 5.816 -8.424 1.00 0.00 C ATOM 194 SD MET A 13 6.209 5.536 -9.494 1.00 0.00 S ATOM 195 CE MET A 13 7.507 6.322 -8.544 1.00 0.00 C ATOM 0 H MET A 13 2.487 4.084 -6.381 1.00 0.00 H new ATOM 0 HA MET A 13 4.665 3.178 -8.169 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.308 5.574 -6.352 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.912 5.019 -6.789 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.876 5.527 -8.952 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.703 6.881 -8.207 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.311 6.631 -9.212 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.105 7.196 -8.032 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.897 5.618 -7.809 1.00 0.00 H new ATOM 205 N LYS A 14 4.056 2.070 -5.355 1.00 0.00 N ATOM 206 CA LYS A 14 4.469 1.216 -4.241 1.00 0.00 C ATOM 207 C LYS A 14 4.709 2.037 -2.973 1.00 0.00 C ATOM 208 O LYS A 14 5.404 1.597 -2.058 1.00 0.00 O ATOM 209 CB LYS A 14 5.719 0.396 -4.616 1.00 0.00 C ATOM 210 CG LYS A 14 7.029 0.945 -4.067 1.00 0.00 C ATOM 211 CD LYS A 14 8.208 0.557 -4.944 1.00 0.00 C ATOM 212 CE LYS A 14 9.472 0.359 -4.123 1.00 0.00 C ATOM 213 NZ LYS A 14 10.339 -0.713 -4.686 1.00 0.00 N ATOM 0 H LYS A 14 3.049 2.085 -5.516 1.00 0.00 H new ATOM 0 HA LYS A 14 3.657 0.519 -4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.589 -0.624 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.790 0.343 -5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.968 2.031 -3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.187 0.569 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.975 -0.362 -5.483 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.377 1.331 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.030 1.294 -4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.203 0.107 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.190 -0.816 -4.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.816 -1.612 -4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.618 -0.461 -5.656 1.00 0.00 H new ATOM 227 N ASN A 15 4.119 3.229 -2.920 1.00 0.00 N ATOM 228 CA ASN A 15 4.260 4.102 -1.767 1.00 0.00 C ATOM 229 C ASN A 15 3.583 3.492 -0.543 1.00 0.00 C ATOM 230 O ASN A 15 2.497 3.914 -0.145 1.00 0.00 O ATOM 231 CB ASN A 15 3.657 5.472 -2.073 1.00 0.00 C ATOM 232 CG ASN A 15 2.280 5.376 -2.702 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.310 4.993 -2.046 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.187 5.724 -3.980 1.00 0.00 N ATOM 0 H ASN A 15 3.538 3.609 -3.667 1.00 0.00 H new ATOM 0 HA ASN A 15 5.322 4.220 -1.549 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.592 6.050 -1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.322 6.016 -2.744 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.286 5.680 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.016 6.036 -4.485 1.00 0.00 H new ATOM 241 N VAL A 16 4.232 2.492 0.045 1.00 0.00 N ATOM 242 CA VAL A 16 3.698 1.811 1.221 1.00 0.00 C ATOM 243 C VAL A 16 3.273 2.804 2.299 1.00 0.00 C ATOM 244 O VAL A 16 2.251 2.615 2.960 1.00 0.00 O ATOM 245 CB VAL A 16 4.727 0.836 1.819 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.094 -0.005 2.916 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.319 -0.049 0.732 1.00 0.00 C ATOM 0 H VAL A 16 5.132 2.134 -0.275 1.00 0.00 H new ATOM 0 HA VAL A 16 2.824 1.252 0.886 1.00 0.00 H new ATOM 0 HB VAL A 16 5.535 1.418 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.838 -0.688 3.326 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.725 0.647 3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.264 -0.578 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.045 -0.732 1.174 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.523 -0.623 0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.814 0.573 -0.014 1.00 0.00 H new ATOM 257 N LEU A 17 4.060 3.860 2.474 1.00 0.00 N ATOM 258 CA LEU A 17 3.759 4.876 3.475 1.00 0.00 C ATOM 259 C LEU A 17 2.395 5.501 3.217 1.00 0.00 C ATOM 260 O LEU A 17 1.666 5.842 4.149 1.00 0.00 O ATOM 261 CB LEU A 17 4.840 5.958 3.476 1.00 0.00 C ATOM 262 CG LEU A 17 6.186 5.527 4.061 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.033 4.841 3.000 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.922 6.725 4.642 1.00 0.00 C ATOM 0 H LEU A 17 4.909 4.034 1.937 1.00 0.00 H new ATOM 0 HA LEU A 17 3.739 4.395 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.997 6.294 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.474 6.816 4.040 1.00 0.00 H new ATOM 0 HG LEU A 17 6.001 4.815 4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.987 4.541 3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.509 3.959 2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.211 5.530 2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.878 6.400 5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.097 7.461 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.320 7.174 5.432 1.00 0.00 H new ATOM 276 N ASN A 18 2.059 5.641 1.945 1.00 0.00 N ATOM 277 CA ASN A 18 0.781 6.217 1.546 1.00 0.00 C ATOM 278 C ASN A 18 -0.353 5.218 1.752 1.00 0.00 C ATOM 279 O ASN A 18 -1.492 5.601 2.021 1.00 0.00 O ATOM 280 CB ASN A 18 0.830 6.659 0.082 1.00 0.00 C ATOM 281 CG ASN A 18 0.572 8.144 -0.084 1.00 0.00 C ATOM 282 OD1 ASN A 18 1.401 8.975 0.286 1.00 0.00 O ATOM 283 ND2 ASN A 18 -0.584 8.485 -0.642 1.00 0.00 N ATOM 0 H ASN A 18 2.656 5.363 1.166 1.00 0.00 H new ATOM 0 HA ASN A 18 0.592 7.088 2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.806 6.414 -0.336 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.089 6.099 -0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.814 9.469 -0.779 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.242 7.762 -0.934 1.00 0.00 H new ATOM 290 N HIS A 19 -0.032 3.936 1.618 1.00 0.00 N ATOM 291 CA HIS A 19 -1.022 2.879 1.781 1.00 0.00 C ATOM 292 C HIS A 19 -1.287 2.600 3.261 1.00 0.00 C ATOM 293 O HIS A 19 -2.416 2.721 3.732 1.00 0.00 O ATOM 294 CB HIS A 19 -0.558 1.605 1.059 1.00 0.00 C ATOM 295 CG HIS A 19 -1.136 0.336 1.613 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.417 -0.066 1.320 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.573 -0.573 2.447 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.603 -1.193 1.975 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.513 -1.544 2.671 1.00 0.00 N ATOM 0 H HIS A 19 0.907 3.604 1.397 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.959 3.211 1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.824 1.682 0.005 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.529 1.548 1.110 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -3.087 0.412 0.718 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.426 -0.538 2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.520 -1.763 1.954 1.00 0.00 H new ATOM 307 N MET A 20 -0.242 2.222 3.988 1.00 0.00 N ATOM 308 CA MET A 20 -0.374 1.924 5.411 1.00 0.00 C ATOM 309 C MET A 20 -0.997 3.093 6.171 1.00 0.00 C ATOM 310 O MET A 20 -1.557 2.913 7.252 1.00 0.00 O ATOM 311 CB MET A 20 0.992 1.582 6.010 1.00 0.00 C ATOM 312 CG MET A 20 1.347 0.107 5.911 1.00 0.00 C ATOM 313 SD MET A 20 2.698 -0.357 7.012 1.00 0.00 S ATOM 314 CE MET A 20 2.814 -2.114 6.684 1.00 0.00 C ATOM 0 H MET A 20 0.703 2.115 3.619 1.00 0.00 H new ATOM 0 HA MET A 20 -1.037 1.064 5.510 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.759 2.167 5.502 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.005 1.881 7.058 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.468 -0.491 6.149 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.624 -0.128 4.883 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.584 -2.552 7.318 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.856 -2.588 6.897 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.073 -2.272 5.637 1.00 0.00 H new ATOM 324 N THR A 21 -0.891 4.291 5.605 1.00 0.00 N ATOM 325 CA THR A 21 -1.441 5.484 6.235 1.00 0.00 C ATOM 326 C THR A 21 -2.972 5.464 6.223 1.00 0.00 C ATOM 327 O THR A 21 -3.612 6.180 6.992 1.00 0.00 O ATOM 328 CB THR A 21 -0.903 6.741 5.532 1.00 0.00 C ATOM 329 OG1 THR A 21 0.085 7.370 6.328 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.961 7.784 5.220 1.00 0.00 C ATOM 0 H THR A 21 -0.429 4.460 4.711 1.00 0.00 H new ATOM 0 HA THR A 21 -1.124 5.501 7.278 1.00 0.00 H new ATOM 0 HB THR A 21 -0.498 6.377 4.588 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.975 7.126 5.998 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.496 8.637 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.716 7.351 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.431 8.114 6.146 1.00 0.00 H new ATOM 338 N HIS A 22 -3.555 4.651 5.344 1.00 0.00 N ATOM 339 CA HIS A 22 -5.012 4.564 5.245 1.00 0.00 C ATOM 340 C HIS A 22 -5.504 3.122 5.207 1.00 0.00 C ATOM 341 O HIS A 22 -6.709 2.873 5.256 1.00 0.00 O ATOM 342 CB HIS A 22 -5.504 5.295 3.994 1.00 0.00 C ATOM 343 CG HIS A 22 -4.969 4.740 2.703 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.779 5.521 1.583 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.581 3.484 2.348 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.301 4.776 0.603 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.169 3.539 1.041 1.00 0.00 N ATOM 0 H HIS A 22 -3.048 4.048 4.696 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.418 5.036 6.140 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.593 5.256 3.969 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.224 6.346 4.068 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.977 6.520 1.521 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.595 2.607 2.979 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.059 5.122 -0.391 1.00 0.00 H new ATOM 356 N CYS A 23 -4.584 2.175 5.089 1.00 0.00 N ATOM 357 CA CYS A 23 -4.942 0.781 5.009 1.00 0.00 C ATOM 358 C CYS A 23 -4.401 0.001 6.204 1.00 0.00 C ATOM 359 O CYS A 23 -3.294 0.260 6.677 1.00 0.00 O ATOM 360 CB CYS A 23 -4.383 0.225 3.711 1.00 0.00 C ATOM 361 SG CYS A 23 -5.567 0.210 2.322 1.00 0.00 S ATOM 0 H CYS A 23 -3.581 2.356 5.047 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.027 0.681 5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.512 0.814 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.035 -0.793 3.886 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.147 -0.608 1.403 1.00 0.00 H new