USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 13 HIS : no HE2:sc= -0.0625 X(o=-0.063,f=0) USER MOD Set 1.2: A 17 ASN : amide:sc=-0.000462 X(o=-0.063,f=0) USER MOD Single : A 1 SER N :NH3+ -155:sc= 0.162 (180deg=0.0218) USER MOD Single : A 1 SER OG : rot 180:sc= 0.119 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.404) USER MOD Single : A 15 GLN : amide:sc= -1.17 K(o=-1.2,f=-4.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0127) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.794 10.185 7.953 1.00 10.00 N ATOM 2 CA SER A 1 -15.218 9.806 8.211 1.00 10.00 C ATOM 3 C SER A 1 -15.373 8.279 8.224 1.00 10.00 C ATOM 4 O SER A 1 -15.818 7.705 9.200 1.00 10.00 O ATOM 5 CB SER A 1 -16.020 10.420 7.057 1.00 10.00 C ATOM 6 OG SER A 1 -15.410 10.074 5.817 1.00 10.00 O ATOM 0 H1 SER A 1 -13.608 11.128 8.350 1.00 10.00 H new ATOM 0 H2 SER A 1 -13.163 9.490 8.402 1.00 10.00 H new ATOM 0 H3 SER A 1 -13.619 10.200 6.928 1.00 10.00 H new ATOM 0 HA SER A 1 -15.565 10.167 9.180 1.00 10.00 H new ATOM 0 HB2 SER A 1 -17.048 10.059 7.082 1.00 10.00 H new ATOM 0 HB3 SER A 1 -16.060 11.504 7.165 1.00 10.00 H new ATOM 0 HG SER A 1 -15.923 10.465 5.079 1.00 10.00 H new ATOM 14 N GLY A 2 -15.011 7.620 7.149 1.00 10.00 N ATOM 15 CA GLY A 2 -15.137 6.132 7.095 1.00 10.00 C ATOM 16 C GLY A 2 -16.365 5.754 6.263 1.00 10.00 C ATOM 17 O GLY A 2 -17.472 5.715 6.763 1.00 10.00 O ATOM 0 H GLY A 2 -14.633 8.051 6.306 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -14.239 5.696 6.657 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -15.229 5.727 8.103 1.00 10.00 H new ATOM 21 N ASN A 3 -16.174 5.476 4.997 1.00 10.00 N ATOM 22 CA ASN A 3 -17.329 5.098 4.122 1.00 10.00 C ATOM 23 C ASN A 3 -17.155 3.663 3.608 1.00 10.00 C ATOM 24 O ASN A 3 -17.868 2.762 4.011 1.00 10.00 O ATOM 25 CB ASN A 3 -17.298 6.095 2.957 1.00 10.00 C ATOM 26 CG ASN A 3 -17.615 7.507 3.461 1.00 10.00 C ATOM 27 OD1 ASN A 3 -18.352 7.679 4.413 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.086 8.535 2.856 1.00 10.00 N ATOM 0 H ASN A 3 -15.267 5.494 4.530 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.278 5.132 4.657 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.316 6.082 2.483 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -18.022 5.801 2.197 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -17.291 9.480 3.182 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -16.467 8.394 2.057 1.00 10.00 H new ATOM 35 N TYR A 4 -16.210 3.447 2.722 1.00 10.00 N ATOM 36 CA TYR A 4 -15.974 2.076 2.172 1.00 10.00 C ATOM 37 C TYR A 4 -14.691 2.060 1.332 1.00 10.00 C ATOM 38 O TYR A 4 -13.788 1.287 1.584 1.00 10.00 O ATOM 39 CB TYR A 4 -17.196 1.774 1.295 1.00 10.00 C ATOM 40 CG TYR A 4 -17.216 0.304 0.942 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.645 -0.636 1.886 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.804 -0.116 -0.328 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.662 -1.997 1.559 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.822 -1.477 -0.655 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.251 -2.418 0.289 1.00 10.00 C ATOM 46 OH TYR A 4 -17.267 -3.760 -0.031 1.00 10.00 O ATOM 0 H TYR A 4 -15.589 4.168 2.355 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.851 1.333 2.960 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.111 2.044 1.823 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.162 2.376 0.387 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.963 -0.312 2.866 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.472 0.610 -1.056 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.993 -2.723 2.287 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.505 -1.801 -1.635 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.952 -3.881 -0.951 1.00 10.00 H new ATOM 56 N VAL A 5 -14.608 2.911 0.334 1.00 10.00 N ATOM 57 CA VAL A 5 -13.379 2.947 -0.527 1.00 10.00 C ATOM 58 C VAL A 5 -12.144 3.274 0.324 1.00 10.00 C ATOM 59 O VAL A 5 -11.085 2.715 0.117 1.00 10.00 O ATOM 60 CB VAL A 5 -13.623 4.040 -1.584 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.857 3.686 -2.419 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.841 5.400 -0.906 1.00 10.00 C ATOM 0 H VAL A 5 -15.335 3.580 0.079 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.194 1.983 -1.001 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.747 4.101 -2.230 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.026 4.462 -3.166 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.696 2.731 -2.919 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.728 3.613 -1.768 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.012 6.162 -1.666 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.708 5.343 -0.247 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.958 5.661 -0.322 1.00 10.00 H new ATOM 72 N LEU A 6 -12.276 4.155 1.291 1.00 10.00 N ATOM 73 CA LEU A 6 -11.107 4.495 2.165 1.00 10.00 C ATOM 74 C LEU A 6 -10.625 3.229 2.879 1.00 10.00 C ATOM 75 O LEU A 6 -9.441 2.960 2.954 1.00 10.00 O ATOM 76 CB LEU A 6 -11.632 5.519 3.178 1.00 10.00 C ATOM 77 CG LEU A 6 -11.963 6.833 2.462 1.00 10.00 C ATOM 78 CD1 LEU A 6 -13.001 7.608 3.277 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.691 7.674 2.325 1.00 10.00 C ATOM 0 H LEU A 6 -13.140 4.651 1.511 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.266 4.896 1.599 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.521 5.130 3.674 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -10.885 5.694 3.953 1.00 10.00 H new ATOM 0 HG LEU A 6 -12.364 6.617 1.472 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -13.238 8.543 2.769 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -13.907 7.009 3.376 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.599 7.824 4.267 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.926 8.609 1.816 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.290 7.891 3.315 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.950 7.122 1.746 1.00 10.00 H new ATOM 91 N ASP A 7 -11.543 2.440 3.378 1.00 10.00 N ATOM 92 CA ASP A 7 -11.154 1.171 4.060 1.00 10.00 C ATOM 93 C ASP A 7 -10.546 0.210 3.031 1.00 10.00 C ATOM 94 O ASP A 7 -9.658 -0.555 3.340 1.00 10.00 O ATOM 95 CB ASP A 7 -12.460 0.601 4.629 1.00 10.00 C ATOM 96 CG ASP A 7 -12.418 0.639 6.159 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.338 1.729 6.705 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.468 -0.421 6.758 1.00 10.00 O ATOM 0 H ASP A 7 -12.546 2.621 3.342 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.413 1.324 4.844 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.309 1.179 4.265 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.601 -0.424 4.285 1.00 10.00 H new ATOM 103 N LEU A 8 -11.017 0.263 1.805 1.00 10.00 N ATOM 104 CA LEU A 8 -10.470 -0.629 0.736 1.00 10.00 C ATOM 105 C LEU A 8 -9.114 -0.109 0.242 1.00 10.00 C ATOM 106 O LEU A 8 -8.274 -0.881 -0.183 1.00 10.00 O ATOM 107 CB LEU A 8 -11.506 -0.590 -0.388 1.00 10.00 C ATOM 108 CG LEU A 8 -12.096 -1.990 -0.573 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.484 -2.049 0.070 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.210 -2.306 -2.066 1.00 10.00 C ATOM 0 H LEU A 8 -11.761 0.890 1.500 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.302 -1.643 1.098 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.295 0.122 -0.147 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.043 -0.251 -1.315 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.444 -2.723 -0.097 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.904 -3.046 -0.062 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.402 -1.828 1.134 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.136 -1.315 -0.404 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.630 -3.303 -2.196 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.860 -1.573 -2.544 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.221 -2.267 -2.523 1.00 10.00 H new ATOM 122 N ILE A 9 -8.890 1.189 0.304 1.00 10.00 N ATOM 123 CA ILE A 9 -7.572 1.751 -0.146 1.00 10.00 C ATOM 124 C ILE A 9 -6.427 0.978 0.523 1.00 10.00 C ATOM 125 O ILE A 9 -5.351 0.844 -0.029 1.00 10.00 O ATOM 126 CB ILE A 9 -7.576 3.223 0.298 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.419 4.051 -0.679 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.143 3.771 0.311 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.682 5.438 -0.088 1.00 10.00 C ATOM 0 H ILE A 9 -9.560 1.878 0.645 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.431 1.667 -1.224 1.00 10.00 H new ATOM 0 HB ILE A 9 -7.999 3.289 1.301 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -7.900 4.144 -1.633 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.364 3.545 -0.878 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.155 4.814 0.627 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.537 3.189 1.005 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.717 3.700 -0.690 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.281 6.023 -0.786 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.219 5.336 0.855 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.733 5.944 0.088 1.00 10.00 H new ATOM 141 N TYR A 10 -6.668 0.454 1.702 1.00 10.00 N ATOM 142 CA TYR A 10 -5.619 -0.340 2.418 1.00 10.00 C ATOM 143 C TYR A 10 -5.130 -1.485 1.512 1.00 10.00 C ATOM 144 O TYR A 10 -3.946 -1.757 1.427 1.00 10.00 O ATOM 145 CB TYR A 10 -6.319 -0.863 3.696 1.00 10.00 C ATOM 146 CG TYR A 10 -6.564 -2.361 3.626 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.594 -3.252 4.102 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.762 -2.858 3.091 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.819 -4.633 4.043 1.00 10.00 C ATOM 150 CE2 TYR A 10 -7.987 -4.238 3.033 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.015 -5.125 3.510 1.00 10.00 C ATOM 152 OH TYR A 10 -7.236 -6.487 3.454 1.00 10.00 O ATOM 0 H TYR A 10 -7.553 0.543 2.202 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.735 0.244 2.673 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.705 -0.634 4.567 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.268 -0.344 3.830 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.671 -2.873 4.515 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.512 -2.174 2.723 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.069 -5.318 4.409 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.910 -4.618 2.621 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.115 -6.660 3.057 1.00 10.00 H new ATOM 162 N SER A 11 -6.036 -2.135 0.816 1.00 10.00 N ATOM 163 CA SER A 11 -5.634 -3.240 -0.105 1.00 10.00 C ATOM 164 C SER A 11 -4.968 -2.637 -1.345 1.00 10.00 C ATOM 165 O SER A 11 -3.997 -3.162 -1.855 1.00 10.00 O ATOM 166 CB SER A 11 -6.935 -3.962 -0.468 1.00 10.00 C ATOM 167 OG SER A 11 -6.629 -5.261 -0.963 1.00 10.00 O ATOM 0 H SER A 11 -7.038 -1.945 0.849 1.00 10.00 H new ATOM 0 HA SER A 11 -4.921 -3.931 0.344 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.580 -4.036 0.408 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.483 -3.393 -1.220 1.00 10.00 H new ATOM 0 HG SER A 11 -7.460 -5.727 -1.195 1.00 10.00 H new ATOM 173 N LEU A 12 -5.466 -1.515 -1.810 1.00 10.00 N ATOM 174 CA LEU A 12 -4.844 -0.847 -2.994 1.00 10.00 C ATOM 175 C LEU A 12 -3.410 -0.438 -2.644 1.00 10.00 C ATOM 176 O LEU A 12 -2.530 -0.441 -3.479 1.00 10.00 O ATOM 177 CB LEU A 12 -5.709 0.391 -3.262 1.00 10.00 C ATOM 178 CG LEU A 12 -5.867 0.610 -4.771 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.494 0.822 -5.413 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.545 -0.610 -5.401 1.00 10.00 C ATOM 0 H LEU A 12 -6.276 -1.034 -1.419 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.799 -1.496 -3.869 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.689 0.266 -2.801 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.252 1.269 -2.806 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.482 1.494 -4.940 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.614 0.977 -6.485 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -4.017 1.697 -4.971 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.872 -0.056 -5.241 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.656 -0.451 -6.474 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.935 -1.496 -5.227 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.528 -0.752 -4.952 1.00 10.00 H new ATOM 192 N HIS A 13 -3.177 -0.095 -1.405 1.00 10.00 N ATOM 193 CA HIS A 13 -1.806 0.303 -0.973 1.00 10.00 C ATOM 194 C HIS A 13 -0.910 -0.935 -0.824 1.00 10.00 C ATOM 195 O HIS A 13 0.294 -0.843 -0.930 1.00 10.00 O ATOM 196 CB HIS A 13 -1.993 0.995 0.380 1.00 10.00 C ATOM 197 CG HIS A 13 -0.852 1.946 0.616 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.949 3.301 0.343 1.00 10.00 N ATOM 199 CD2 HIS A 13 0.421 1.750 1.093 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.234 3.864 0.654 1.00 10.00 C ATOM 201 NE2 HIS A 13 1.104 2.962 1.116 1.00 10.00 N ATOM 0 H HIS A 13 -3.883 -0.073 -0.669 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.324 0.957 -1.700 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -2.940 1.534 0.397 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.034 0.253 1.178 1.00 10.00 H new ATOM 0 HD1 HIS A 13 -1.768 3.784 -0.026 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.830 0.800 1.403 1.00 10.00 H new ATOM 0 HE1 HIS A 13 0.453 4.916 0.543 1.00 10.00 H new ATOM 209 N LYS A 14 -1.488 -2.089 -0.577 1.00 10.00 N ATOM 210 CA LYS A 14 -0.664 -3.333 -0.420 1.00 10.00 C ATOM 211 C LYS A 14 0.187 -3.576 -1.665 1.00 10.00 C ATOM 212 O LYS A 14 1.326 -3.993 -1.572 1.00 10.00 O ATOM 213 CB LYS A 14 -1.669 -4.473 -0.233 1.00 10.00 C ATOM 214 CG LYS A 14 -1.543 -5.036 1.182 1.00 10.00 C ATOM 215 CD LYS A 14 -1.953 -3.962 2.195 1.00 10.00 C ATOM 216 CE LYS A 14 -1.241 -4.210 3.530 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.715 -5.547 3.995 1.00 10.00 N ATOM 0 H LYS A 14 -2.494 -2.223 -0.477 1.00 10.00 H new ATOM 0 HA LYS A 14 0.022 -3.254 0.424 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.683 -4.110 -0.403 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.485 -5.258 -0.966 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -2.176 -5.917 1.293 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.518 -5.355 1.368 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.698 -2.973 1.814 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -3.033 -3.979 2.340 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -0.158 -4.200 3.405 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.485 -3.434 4.255 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.569 -5.629 5.021 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -2.727 -5.651 3.780 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.179 -6.294 3.508 1.00 10.00 H new ATOM 231 N GLN A 15 -0.350 -3.311 -2.827 1.00 10.00 N ATOM 232 CA GLN A 15 0.445 -3.519 -4.080 1.00 10.00 C ATOM 233 C GLN A 15 1.488 -2.401 -4.232 1.00 10.00 C ATOM 234 O GLN A 15 2.532 -2.594 -4.825 1.00 10.00 O ATOM 235 CB GLN A 15 -0.570 -3.500 -5.234 1.00 10.00 C ATOM 236 CG GLN A 15 -1.245 -2.128 -5.332 1.00 10.00 C ATOM 237 CD GLN A 15 -0.794 -1.421 -6.613 1.00 10.00 C ATOM 238 OE1 GLN A 15 0.372 -1.123 -6.777 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.676 -1.134 -7.531 1.00 10.00 N ATOM 0 H GLN A 15 -1.298 -2.962 -2.966 1.00 10.00 H new ATOM 0 HA GLN A 15 0.994 -4.461 -4.065 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.067 -3.732 -6.173 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.323 -4.272 -5.077 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -2.329 -2.244 -5.332 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.989 -1.523 -4.462 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.655 -1.384 -7.393 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -1.386 -0.659 -8.386 1.00 10.00 H new ATOM 248 N ILE A 16 1.217 -1.246 -3.678 1.00 10.00 N ATOM 249 CA ILE A 16 2.192 -0.116 -3.761 1.00 10.00 C ATOM 250 C ILE A 16 3.248 -0.281 -2.666 1.00 10.00 C ATOM 251 O ILE A 16 4.423 -0.047 -2.879 1.00 10.00 O ATOM 252 CB ILE A 16 1.363 1.157 -3.532 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.327 1.306 -4.652 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.282 2.382 -3.530 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.801 2.229 -4.188 1.00 10.00 C ATOM 0 H ILE A 16 0.358 -1.036 -3.169 1.00 10.00 H new ATOM 0 HA ILE A 16 2.714 -0.079 -4.717 1.00 10.00 H new ATOM 0 HB ILE A 16 0.855 1.082 -2.570 1.00 10.00 H new ATOM 0 HG12 ILE A 16 0.799 1.713 -5.546 1.00 10.00 H new ATOM 0 HG13 ILE A 16 -0.076 0.329 -4.921 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.689 3.282 -3.367 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.018 2.283 -2.732 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.794 2.454 -4.489 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.537 2.334 -4.985 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.280 1.803 -3.306 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.391 3.208 -3.941 1.00 10.00 H new ATOM 267 N ASN A 17 2.829 -0.696 -1.499 1.00 10.00 N ATOM 268 CA ASN A 17 3.786 -0.899 -0.371 1.00 10.00 C ATOM 269 C ASN A 17 4.659 -2.130 -0.634 1.00 10.00 C ATOM 270 O ASN A 17 5.823 -2.147 -0.296 1.00 10.00 O ATOM 271 CB ASN A 17 2.912 -1.119 0.865 1.00 10.00 C ATOM 272 CG ASN A 17 3.466 -0.304 2.037 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.909 -0.861 3.020 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.461 1.001 1.975 1.00 10.00 N ATOM 0 H ASN A 17 1.856 -0.905 -1.277 1.00 10.00 H new ATOM 0 HA ASN A 17 4.458 -0.050 -0.246 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.885 -0.821 0.655 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.890 -2.178 1.123 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.829 1.550 2.752 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.089 1.471 1.150 1.00 10.00 H new ATOM 281 N ARG A 18 4.103 -3.155 -1.236 1.00 10.00 N ATOM 282 CA ARG A 18 4.905 -4.388 -1.526 1.00 10.00 C ATOM 283 C ARG A 18 6.174 -4.021 -2.309 1.00 10.00 C ATOM 284 O ARG A 18 7.266 -4.424 -1.956 1.00 10.00 O ATOM 285 CB ARG A 18 3.987 -5.280 -2.371 1.00 10.00 C ATOM 286 CG ARG A 18 4.725 -6.566 -2.760 1.00 10.00 C ATOM 287 CD ARG A 18 5.156 -7.316 -1.494 1.00 10.00 C ATOM 288 NE ARG A 18 4.906 -8.753 -1.795 1.00 10.00 N ATOM 289 CZ ARG A 18 3.843 -9.345 -1.320 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.660 -9.032 -1.782 1.00 10.00 N ATOM 291 NH2 ARG A 18 3.964 -10.246 -0.380 1.00 10.00 N ATOM 0 H ARG A 18 3.130 -3.192 -1.539 1.00 10.00 H new ATOM 0 HA ARG A 18 5.228 -4.892 -0.615 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.085 -5.523 -1.810 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.671 -4.746 -3.267 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.078 -7.199 -3.367 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.598 -6.327 -3.368 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.207 -7.137 -1.268 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.583 -6.989 -0.627 1.00 10.00 H new ATOM 0 HE ARG A 18 5.565 -9.275 -2.372 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.568 -8.326 -2.513 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.829 -9.494 -1.412 1.00 10.00 H new ATOM 0 HH21 ARG A 18 4.887 -10.485 -0.019 1.00 10.00 H new ATOM 0 HH22 ARG A 18 3.135 -10.709 -0.008 1.00 10.00 H new ATOM 305 N GLY A 19 6.033 -3.247 -3.359 1.00 10.00 N ATOM 306 CA GLY A 19 7.223 -2.832 -4.162 1.00 10.00 C ATOM 307 C GLY A 19 7.973 -1.709 -3.433 1.00 10.00 C ATOM 308 O GLY A 19 9.163 -1.540 -3.602 1.00 10.00 O ATOM 0 H GLY A 19 5.140 -2.884 -3.694 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.885 -3.684 -4.316 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.907 -2.491 -5.148 1.00 10.00 H new ATOM 312 N LEU A 20 7.285 -0.942 -2.620 1.00 10.00 N ATOM 313 CA LEU A 20 7.959 0.167 -1.873 1.00 10.00 C ATOM 314 C LEU A 20 8.789 -0.397 -0.711 1.00 10.00 C ATOM 315 O LEU A 20 9.825 0.137 -0.362 1.00 10.00 O ATOM 316 CB LEU A 20 6.811 1.040 -1.348 1.00 10.00 C ATOM 317 CG LEU A 20 7.362 2.163 -0.462 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.285 3.068 -1.282 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.197 2.989 0.089 1.00 10.00 C ATOM 0 H LEU A 20 6.285 -1.037 -2.442 1.00 10.00 H new ATOM 0 HA LEU A 20 8.648 0.732 -2.501 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.256 1.466 -2.184 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.110 0.429 -0.779 1.00 10.00 H new ATOM 0 HG LEU A 20 7.928 1.728 0.362 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.673 3.864 -0.646 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.115 2.481 -1.675 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.725 3.505 -2.109 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.585 3.789 0.720 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.633 3.420 -0.738 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.542 2.347 0.678 1.00 10.00 H new ATOM 331 N LYS A 21 8.334 -1.470 -0.115 1.00 10.00 N ATOM 332 CA LYS A 21 9.077 -2.085 1.030 1.00 10.00 C ATOM 333 C LYS A 21 10.489 -2.503 0.607 1.00 10.00 C ATOM 334 O LYS A 21 11.454 -2.213 1.287 1.00 10.00 O ATOM 335 CB LYS A 21 8.248 -3.308 1.435 1.00 10.00 C ATOM 336 CG LYS A 21 8.546 -3.675 2.891 1.00 10.00 C ATOM 337 CD LYS A 21 8.376 -5.184 3.082 1.00 10.00 C ATOM 338 CE LYS A 21 7.753 -5.464 4.454 1.00 10.00 C ATOM 339 NZ LYS A 21 6.857 -6.639 4.243 1.00 10.00 N ATOM 0 H LYS A 21 7.473 -1.951 -0.374 1.00 10.00 H new ATOM 0 HA LYS A 21 9.200 -1.383 1.855 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.186 -3.096 1.314 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.481 -4.150 0.783 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.561 -3.377 3.152 1.00 10.00 H new ATOM 0 HG3 LYS A 21 7.874 -3.135 3.558 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.742 -5.591 2.294 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.343 -5.682 3.002 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.520 -5.682 5.198 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.193 -4.602 4.816 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.395 -6.889 5.141 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.133 -6.401 3.536 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.418 -7.447 3.906 1.00 10.00 H new ATOM 353 N LYS A 22 10.619 -3.178 -0.508 1.00 10.00 N ATOM 354 CA LYS A 22 11.982 -3.608 -0.966 1.00 10.00 C ATOM 355 C LYS A 22 12.881 -2.385 -1.211 1.00 10.00 C ATOM 356 O LYS A 22 14.087 -2.461 -1.078 1.00 10.00 O ATOM 357 CB LYS A 22 11.764 -4.414 -2.258 1.00 10.00 C ATOM 358 CG LYS A 22 11.320 -3.494 -3.402 1.00 10.00 C ATOM 359 CD LYS A 22 12.499 -3.236 -4.348 1.00 10.00 C ATOM 360 CE LYS A 22 12.631 -4.398 -5.345 1.00 10.00 C ATOM 361 NZ LYS A 22 11.672 -4.098 -6.454 1.00 10.00 N ATOM 0 H LYS A 22 9.849 -3.450 -1.119 1.00 10.00 H new ATOM 0 HA LYS A 22 12.487 -4.213 -0.213 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.686 -4.926 -2.533 1.00 10.00 H new ATOM 0 HB3 LYS A 22 11.010 -5.183 -2.090 1.00 10.00 H new ATOM 0 HG2 LYS A 22 10.496 -3.951 -3.950 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.951 -2.550 -3.000 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.348 -2.300 -4.885 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.420 -3.130 -3.775 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.651 -4.476 -5.721 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.393 -5.350 -4.870 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.420 -4.980 -6.943 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.813 -3.662 -6.062 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.116 -3.443 -7.129 1.00 10.00 H new ATOM 375 N ILE A 23 12.298 -1.257 -1.543 1.00 10.00 N ATOM 376 CA ILE A 23 13.116 -0.024 -1.769 1.00 10.00 C ATOM 377 C ILE A 23 13.549 0.560 -0.419 1.00 10.00 C ATOM 378 O ILE A 23 14.602 1.154 -0.297 1.00 10.00 O ATOM 379 CB ILE A 23 12.197 0.952 -2.516 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.837 0.375 -3.894 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.910 2.296 -2.700 1.00 10.00 C ATOM 382 CD1 ILE A 23 13.110 0.149 -4.717 1.00 10.00 C ATOM 0 H ILE A 23 11.293 -1.138 -1.667 1.00 10.00 H new ATOM 0 HA ILE A 23 14.022 -0.227 -2.341 1.00 10.00 H new ATOM 0 HB ILE A 23 11.287 1.099 -1.935 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.300 -0.566 -3.774 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.170 1.058 -4.420 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.254 2.986 -3.231 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.161 2.712 -1.724 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.823 2.148 -3.276 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.845 -0.260 -5.692 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.630 1.098 -4.851 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.761 -0.551 -4.195 1.00 10.00 H new ATOM 394 N VAL A 24 12.748 0.376 0.595 1.00 10.00 N ATOM 395 CA VAL A 24 13.110 0.894 1.949 1.00 10.00 C ATOM 396 C VAL A 24 14.043 -0.104 2.647 1.00 10.00 C ATOM 397 O VAL A 24 14.902 0.270 3.424 1.00 10.00 O ATOM 398 CB VAL A 24 11.780 1.020 2.704 1.00 10.00 C ATOM 399 CG1 VAL A 24 12.044 1.454 4.149 1.00 10.00 C ATOM 400 CG2 VAL A 24 10.895 2.068 2.017 1.00 10.00 C ATOM 0 H VAL A 24 11.854 -0.113 0.545 1.00 10.00 H new ATOM 0 HA VAL A 24 13.633 1.849 1.906 1.00 10.00 H new ATOM 0 HB VAL A 24 11.275 0.054 2.700 1.00 10.00 H new ATOM 0 HG11 VAL A 24 11.097 1.542 4.681 1.00 10.00 H new ATOM 0 HG12 VAL A 24 12.670 0.711 4.643 1.00 10.00 H new ATOM 0 HG13 VAL A 24 12.553 2.418 4.152 1.00 10.00 H new ATOM 0 HG21 VAL A 24 9.951 2.156 2.555 1.00 10.00 H new ATOM 0 HG22 VAL A 24 11.404 3.032 2.018 1.00 10.00 H new ATOM 0 HG23 VAL A 24 10.700 1.762 0.989 1.00 10.00 H new ATOM 410 N LEU A 25 13.876 -1.372 2.366 1.00 10.00 N ATOM 411 CA LEU A 25 14.743 -2.415 2.998 1.00 10.00 C ATOM 412 C LEU A 25 16.110 -2.468 2.308 1.00 10.00 C ATOM 413 O LEU A 25 17.137 -2.435 2.955 1.00 10.00 O ATOM 414 CB LEU A 25 14.000 -3.739 2.794 1.00 10.00 C ATOM 415 CG LEU A 25 12.696 -3.732 3.594 1.00 10.00 C ATOM 416 CD1 LEU A 25 11.827 -4.914 3.162 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.007 -3.846 5.089 1.00 10.00 C ATOM 0 H LEU A 25 13.172 -1.732 1.722 1.00 10.00 H new ATOM 0 HA LEU A 25 14.923 -2.204 4.052 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.787 -3.887 1.735 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.628 -4.571 3.112 1.00 10.00 H new ATOM 0 HG LEU A 25 12.163 -2.800 3.407 1.00 10.00 H new ATOM 0 HD11 LEU A 25 10.898 -4.910 3.732 1.00 10.00 H new ATOM 0 HD12 LEU A 25 11.601 -4.830 2.099 1.00 10.00 H new ATOM 0 HD13 LEU A 25 12.362 -5.846 3.347 1.00 10.00 H new ATOM 0 HD21 LEU A 25 12.076 -3.841 5.656 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.542 -4.776 5.279 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.624 -3.002 5.398 1.00 10.00 H new ATOM 429 N GLY A 26 16.128 -2.563 0.999 1.00 10.00 N ATOM 430 CA GLY A 26 17.435 -2.635 0.272 1.00 10.00 C ATOM 431 C GLY A 26 17.425 -1.756 -0.990 1.00 10.00 C ATOM 432 O GLY A 26 18.251 -1.934 -1.865 1.00 10.00 O ATOM 0 H GLY A 26 15.299 -2.594 0.406 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.239 -2.314 0.934 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.643 -3.669 -0.004 1.00 10.00 H new ATOM 436 N TRP A 27 16.515 -0.810 -1.089 1.00 10.00 N ATOM 437 CA TRP A 27 16.462 0.089 -2.295 1.00 10.00 C ATOM 438 C TRP A 27 16.478 -0.732 -3.599 1.00 10.00 C ATOM 439 O TRP A 27 16.104 -1.891 -3.614 1.00 10.00 O ATOM 440 CB TRP A 27 17.704 0.984 -2.177 1.00 10.00 C ATOM 441 CG TRP A 27 17.460 2.036 -1.141 1.00 10.00 C ATOM 442 CD1 TRP A 27 17.044 3.298 -1.396 1.00 10.00 C ATOM 443 CD2 TRP A 27 17.602 1.936 0.306 1.00 10.00 C ATOM 444 NE1 TRP A 27 16.922 3.979 -0.197 1.00 10.00 N ATOM 445 CE2 TRP A 27 17.254 3.182 0.880 1.00 10.00 C ATOM 446 CE3 TRP A 27 17.995 0.896 1.168 1.00 10.00 C ATOM 447 CZ2 TRP A 27 17.294 3.387 2.260 1.00 10.00 C ATOM 448 CZ3 TRP A 27 18.037 1.100 2.555 1.00 10.00 C ATOM 449 CH2 TRP A 27 17.687 2.342 3.100 1.00 10.00 C ATOM 0 H TRP A 27 15.803 -0.621 -0.383 1.00 10.00 H new ATOM 0 HA TRP A 27 15.545 0.676 -2.329 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.573 0.385 -1.906 1.00 10.00 H new ATOM 0 HB3 TRP A 27 17.924 1.448 -3.138 1.00 10.00 H new ATOM 0 HD1 TRP A 27 16.840 3.707 -2.375 1.00 10.00 H new ATOM 0 HE1 TRP A 27 16.623 4.951 -0.119 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.266 -0.066 0.759 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 17.023 4.346 2.675 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 18.341 0.294 3.207 1.00 10.00 H new ATOM 0 HH2 TRP A 27 17.721 2.492 4.169 1.00 10.00 H new ATOM 460 N ALA A 28 16.898 -0.140 -4.693 1.00 10.00 N ATOM 461 CA ALA A 28 16.932 -0.883 -5.990 1.00 10.00 C ATOM 462 C ALA A 28 18.382 -1.129 -6.427 1.00 10.00 C ATOM 463 O ALA A 28 18.666 -2.234 -6.862 1.00 10.00 O ATOM 464 CB ALA A 28 16.217 0.030 -6.988 1.00 10.00 C ATOM 465 OXT ALA A 28 19.182 -0.211 -6.324 1.00 10.00 O ATOM 0 H ALA A 28 17.219 0.827 -4.742 1.00 10.00 H new ATOM 0 HA ALA A 28 16.455 -1.861 -5.917 1.00 10.00 H new ATOM 0 HB1 ALA A 28 16.200 -0.446 -7.969 1.00 10.00 H new ATOM 0 HB2 ALA A 28 15.195 0.206 -6.652 1.00 10.00 H new ATOM 0 HB3 ALA A 28 16.746 0.981 -7.055 1.00 10.00 H new TER 471 ALA A 28