USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.0466 X(o=-0.047,f=-0.0022) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.044 X(o=-0.044,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.134) USER MOD Single : A 16 GLN : amide:sc= -0.987 K(o=-0.99,f=-0.28) USER MOD Single : A 17 MET CE :methyl -137:sc= -0.299 (180deg=-2.13!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.87 K(o=-2.9,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.39! C(o=-2.4!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -0.779 21.110 -7.920 1.00 0.00 N ATOM 2 CA HIS A 1 -1.961 20.655 -8.645 1.00 0.00 C ATOM 3 C HIS A 1 -3.101 20.339 -7.682 1.00 0.00 C ATOM 4 O HIS A 1 -2.939 19.551 -6.750 1.00 0.00 O ATOM 5 CB HIS A 1 -1.627 19.419 -9.481 1.00 0.00 C ATOM 6 CG HIS A 1 -2.660 19.101 -10.518 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.975 17.812 -10.896 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.453 19.912 -11.256 1.00 0.00 C ATOM 9 CE1 HIS A 1 -3.915 17.845 -11.824 1.00 0.00 C ATOM 10 NE2 HIS A 1 -4.224 19.108 -12.059 1.00 0.00 N ATOM 0 H1 HIS A 1 -0.016 21.319 -8.596 1.00 0.00 H new ATOM 0 H2 HIS A 1 -1.011 21.970 -7.383 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.466 20.366 -7.264 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.282 21.458 -9.309 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -0.666 19.571 -9.972 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.514 18.561 -8.818 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.475 20.991 -11.220 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.356 16.986 -12.308 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.922 19.433 -12.728 1.00 0.00 H new ATOM 19 N SER A 2 -4.253 20.960 -7.913 1.00 0.00 N ATOM 20 CA SER A 2 -5.419 20.748 -7.063 1.00 0.00 C ATOM 21 C SER A 2 -5.579 19.271 -6.717 1.00 0.00 C ATOM 22 O SER A 2 -5.205 18.395 -7.498 1.00 0.00 O ATOM 23 CB SER A 2 -6.683 21.260 -7.757 1.00 0.00 C ATOM 24 OG SER A 2 -7.829 21.049 -6.951 1.00 0.00 O ATOM 0 H SER A 2 -4.404 21.614 -8.681 1.00 0.00 H new ATOM 0 HA SER A 2 -5.269 21.306 -6.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.578 22.323 -7.973 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.808 20.751 -8.713 1.00 0.00 H new ATOM 0 HG SER A 2 -8.623 21.386 -7.416 1.00 0.00 H new ATOM 30 N ASP A 3 -6.136 19.002 -5.542 1.00 0.00 N ATOM 31 CA ASP A 3 -6.347 17.631 -5.091 1.00 0.00 C ATOM 32 C ASP A 3 -7.719 17.123 -5.520 1.00 0.00 C ATOM 33 O ASP A 3 -8.695 17.240 -4.779 1.00 0.00 O ATOM 34 CB ASP A 3 -6.209 17.545 -3.570 1.00 0.00 C ATOM 35 CG ASP A 3 -6.540 18.856 -2.884 1.00 0.00 C ATOM 36 OD1 ASP A 3 -5.662 19.743 -2.847 1.00 0.00 O ATOM 37 OD2 ASP A 3 -7.675 18.994 -2.383 1.00 0.00 O ATOM 0 H ASP A 3 -6.450 19.715 -4.884 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.586 17.001 -5.553 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.868 16.764 -3.192 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.190 17.253 -3.316 1.00 0.00 H new ATOM 42 N ALA A 4 -7.787 16.559 -6.721 1.00 0.00 N ATOM 43 CA ALA A 4 -9.040 16.033 -7.248 1.00 0.00 C ATOM 44 C ALA A 4 -8.835 14.661 -7.882 1.00 0.00 C ATOM 45 O ALA A 4 -9.322 13.651 -7.373 1.00 0.00 O ATOM 46 CB ALA A 4 -9.635 17.000 -8.260 1.00 0.00 C ATOM 0 H ALA A 4 -6.989 16.455 -7.348 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.736 15.921 -6.417 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.570 16.594 -8.645 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.827 17.959 -7.778 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.935 17.141 -9.083 1.00 0.00 H new ATOM 52 N VAL A 5 -8.113 14.631 -8.998 1.00 0.00 N ATOM 53 CA VAL A 5 -7.843 13.383 -9.701 1.00 0.00 C ATOM 54 C VAL A 5 -6.797 12.553 -8.966 1.00 0.00 C ATOM 55 O VAL A 5 -6.836 11.323 -8.991 1.00 0.00 O ATOM 56 CB VAL A 5 -7.359 13.643 -11.140 1.00 0.00 C ATOM 57 CG1 VAL A 5 -6.057 14.431 -11.131 1.00 0.00 C ATOM 58 CG2 VAL A 5 -7.192 12.331 -11.891 1.00 0.00 C ATOM 0 H VAL A 5 -7.705 15.457 -9.434 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.782 12.830 -9.736 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.113 14.237 -11.657 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.730 14.605 -12.156 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.214 15.388 -10.633 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.293 13.865 -10.598 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.850 12.534 -12.906 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.459 11.709 -11.378 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.148 11.809 -11.928 1.00 0.00 H new ATOM 68 N PHE A 6 -5.861 13.234 -8.313 1.00 0.00 N ATOM 69 CA PHE A 6 -4.803 12.559 -7.570 1.00 0.00 C ATOM 70 C PHE A 6 -5.389 11.589 -6.549 1.00 0.00 C ATOM 71 O PHE A 6 -4.728 10.639 -6.127 1.00 0.00 O ATOM 72 CB PHE A 6 -3.913 13.584 -6.865 1.00 0.00 C ATOM 73 CG PHE A 6 -2.902 12.966 -5.942 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.435 11.681 -6.166 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.419 13.670 -4.850 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.504 11.109 -5.319 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.488 13.103 -4.000 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.031 11.821 -4.234 1.00 0.00 C ATOM 0 H PHE A 6 -5.814 14.252 -8.283 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.200 11.991 -8.279 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.392 14.178 -7.616 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.542 14.269 -6.296 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.803 11.120 -7.012 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.774 14.672 -4.661 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.147 10.107 -5.505 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.118 13.662 -3.153 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.305 11.376 -3.570 1.00 0.00 H new ATOM 88 N THR A 7 -6.635 11.834 -6.155 1.00 0.00 N ATOM 89 CA THR A 7 -7.310 10.984 -5.183 1.00 0.00 C ATOM 90 C THR A 7 -7.296 9.525 -5.624 1.00 0.00 C ATOM 91 O THR A 7 -7.119 8.621 -4.807 1.00 0.00 O ATOM 92 CB THR A 7 -8.768 11.429 -4.965 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.807 12.581 -4.115 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.589 10.308 -4.345 1.00 0.00 C ATOM 0 H THR A 7 -7.197 12.615 -6.495 1.00 0.00 H new ATOM 0 HA THR A 7 -6.764 11.082 -4.245 1.00 0.00 H new ATOM 0 HB THR A 7 -9.197 11.679 -5.935 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.738 12.859 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.615 10.646 -4.200 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.582 9.442 -5.007 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.159 10.032 -3.382 1.00 0.00 H new ATOM 102 N ASP A 8 -7.484 9.302 -6.920 1.00 0.00 N ATOM 103 CA ASP A 8 -7.491 7.952 -7.471 1.00 0.00 C ATOM 104 C ASP A 8 -6.105 7.321 -7.381 1.00 0.00 C ATOM 105 O ASP A 8 -5.963 6.166 -6.982 1.00 0.00 O ATOM 106 CB ASP A 8 -7.962 7.974 -8.926 1.00 0.00 C ATOM 107 CG ASP A 8 -8.944 9.097 -9.199 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.745 9.418 -8.296 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.911 9.654 -10.316 1.00 0.00 O ATOM 0 H ASP A 8 -7.634 10.039 -7.609 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.183 7.350 -6.883 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.099 8.082 -9.583 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.429 7.020 -9.168 1.00 0.00 H new ATOM 114 N ASN A 9 -5.086 8.087 -7.757 1.00 0.00 N ATOM 115 CA ASN A 9 -3.711 7.603 -7.721 1.00 0.00 C ATOM 116 C ASN A 9 -3.245 7.395 -6.283 1.00 0.00 C ATOM 117 O ASN A 9 -2.542 6.431 -5.980 1.00 0.00 O ATOM 118 CB ASN A 9 -2.782 8.588 -8.433 1.00 0.00 C ATOM 119 CG ASN A 9 -2.605 8.257 -9.902 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.483 8.089 -10.381 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.715 8.162 -10.625 1.00 0.00 N ATOM 0 H ASN A 9 -5.187 9.046 -8.090 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.676 6.644 -8.238 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.184 9.597 -8.337 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.809 8.584 -7.943 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.659 7.942 -11.619 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.624 8.309 -10.186 1.00 0.00 H new ATOM 128 N TYR A 10 -3.642 8.306 -5.401 1.00 0.00 N ATOM 129 CA TYR A 10 -3.264 8.224 -3.995 1.00 0.00 C ATOM 130 C TYR A 10 -3.958 7.050 -3.312 1.00 0.00 C ATOM 131 O TYR A 10 -3.329 6.275 -2.590 1.00 0.00 O ATOM 132 CB TYR A 10 -3.614 9.528 -3.275 1.00 0.00 C ATOM 133 CG TYR A 10 -4.048 9.329 -1.841 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.125 9.010 -0.852 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.382 9.460 -1.473 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.517 8.827 0.460 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.783 9.280 -0.164 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.847 8.963 0.799 1.00 0.00 C ATOM 139 OH TYR A 10 -5.243 8.782 2.104 1.00 0.00 O ATOM 0 H TYR A 10 -4.225 9.109 -5.635 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.187 8.066 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.747 10.189 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.412 10.032 -3.821 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.083 8.903 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.118 9.707 -2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.786 8.579 1.216 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.824 9.387 0.105 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.211 8.915 2.173 1.00 0.00 H new ATOM 149 N THR A 11 -5.261 6.925 -3.544 1.00 0.00 N ATOM 150 CA THR A 11 -6.043 5.847 -2.952 1.00 0.00 C ATOM 151 C THR A 11 -5.567 4.486 -3.448 1.00 0.00 C ATOM 152 O THR A 11 -5.422 3.546 -2.666 1.00 0.00 O ATOM 153 CB THR A 11 -7.542 6.001 -3.269 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.327 5.488 -2.186 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.902 5.268 -4.553 1.00 0.00 C ATOM 0 H THR A 11 -5.797 7.558 -4.138 1.00 0.00 H new ATOM 0 HA THR A 11 -5.899 5.908 -1.873 1.00 0.00 H new ATOM 0 HB THR A 11 -7.755 7.062 -3.402 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.279 5.591 -2.394 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.966 5.391 -4.756 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.324 5.679 -5.381 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.674 4.208 -4.443 1.00 0.00 H new ATOM 163 N ARG A 12 -5.326 4.388 -4.751 1.00 0.00 N ATOM 164 CA ARG A 12 -4.867 3.141 -5.351 1.00 0.00 C ATOM 165 C ARG A 12 -3.410 2.867 -4.989 1.00 0.00 C ATOM 166 O ARG A 12 -3.026 1.724 -4.736 1.00 0.00 O ATOM 167 CB ARG A 12 -5.024 3.193 -6.872 1.00 0.00 C ATOM 168 CG ARG A 12 -4.183 4.272 -7.534 1.00 0.00 C ATOM 169 CD ARG A 12 -2.813 3.745 -7.930 1.00 0.00 C ATOM 170 NE ARG A 12 -2.881 2.860 -9.090 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.120 3.286 -10.326 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.312 4.576 -10.560 1.00 0.00 N ATOM 173 NH2 ARG A 12 -3.166 2.419 -11.330 1.00 0.00 N ATOM 0 H ARG A 12 -5.441 5.157 -5.411 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.480 2.331 -4.957 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.752 2.224 -7.290 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.073 3.362 -7.115 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.699 4.646 -8.418 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.067 5.114 -6.852 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.152 4.583 -8.152 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.375 3.207 -7.089 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.737 1.861 -8.944 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.277 5.245 -9.791 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.495 4.900 -11.510 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.018 1.425 -11.153 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.349 2.746 -12.278 1.00 0.00 H new ATOM 187 N LEU A 13 -2.603 3.922 -4.967 1.00 0.00 N ATOM 188 CA LEU A 13 -1.188 3.796 -4.636 1.00 0.00 C ATOM 189 C LEU A 13 -1.004 3.379 -3.181 1.00 0.00 C ATOM 190 O LEU A 13 -0.056 2.670 -2.843 1.00 0.00 O ATOM 191 CB LEU A 13 -0.464 5.119 -4.895 1.00 0.00 C ATOM 192 CG LEU A 13 1.039 5.127 -4.613 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.302 5.029 -3.119 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.727 3.990 -5.354 1.00 0.00 C ATOM 0 H LEU A 13 -2.904 4.874 -5.174 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.759 3.023 -5.273 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.619 5.397 -5.937 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.932 5.892 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 13 1.452 6.070 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.377 5.036 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.843 5.878 -2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.875 4.103 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.796 4.011 -5.142 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.311 3.037 -5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.568 4.106 -6.426 1.00 0.00 H new ATOM 206 N ARG A 14 -1.917 3.823 -2.323 1.00 0.00 N ATOM 207 CA ARG A 14 -1.856 3.495 -0.904 1.00 0.00 C ATOM 208 C ARG A 14 -1.861 1.983 -0.695 1.00 0.00 C ATOM 209 O ARG A 14 -1.164 1.464 0.177 1.00 0.00 O ATOM 210 CB ARG A 14 -3.035 4.126 -0.162 1.00 0.00 C ATOM 211 CG ARG A 14 -2.734 5.508 0.395 1.00 0.00 C ATOM 212 CD ARG A 14 -3.533 5.786 1.659 1.00 0.00 C ATOM 213 NE ARG A 14 -2.963 5.116 2.825 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.655 4.837 3.924 1.00 0.00 C ATOM 215 NH1 ARG A 14 -4.936 5.169 4.006 1.00 0.00 N ATOM 216 NH2 ARG A 14 -3.066 4.225 4.943 1.00 0.00 N ATOM 0 H ARG A 14 -2.708 4.411 -2.586 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.926 3.897 -0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.886 4.194 -0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.331 3.470 0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.669 5.590 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.966 6.263 -0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.566 6.861 1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.562 5.455 1.518 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.979 4.848 2.794 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.392 5.640 3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.466 4.954 4.851 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.081 3.968 4.883 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.598 4.011 5.786 1.00 0.00 H new ATOM 230 N LYS A 15 -2.651 1.282 -1.501 1.00 0.00 N ATOM 231 CA LYS A 15 -2.746 -0.170 -1.406 1.00 0.00 C ATOM 232 C LYS A 15 -1.422 -0.828 -1.781 1.00 0.00 C ATOM 233 O LYS A 15 -1.027 -1.830 -1.185 1.00 0.00 O ATOM 234 CB LYS A 15 -3.862 -0.689 -2.316 1.00 0.00 C ATOM 235 CG LYS A 15 -3.398 -1.005 -3.727 1.00 0.00 C ATOM 236 CD LYS A 15 -4.538 -0.899 -4.726 1.00 0.00 C ATOM 237 CE LYS A 15 -4.131 -1.425 -6.094 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.966 -0.846 -7.182 1.00 0.00 N ATOM 0 H LYS A 15 -3.235 1.696 -2.228 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.979 -0.427 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.291 -1.588 -1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.657 0.055 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.600 -0.319 -4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.979 -2.011 -3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.397 -1.461 -4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.851 0.141 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.083 -1.189 -6.276 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.220 -2.511 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.960 -1.485 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.942 -0.726 -6.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.580 0.079 -7.461 1.00 0.00 H new ATOM 252 N GLN A 16 -0.743 -0.258 -2.771 1.00 0.00 N ATOM 253 CA GLN A 16 0.537 -0.790 -3.223 1.00 0.00 C ATOM 254 C GLN A 16 1.532 -0.869 -2.070 1.00 0.00 C ATOM 255 O GLN A 16 2.397 -1.744 -2.044 1.00 0.00 O ATOM 256 CB GLN A 16 1.107 0.080 -4.345 1.00 0.00 C ATOM 257 CG GLN A 16 0.405 -0.112 -5.680 1.00 0.00 C ATOM 258 CD GLN A 16 0.696 -1.462 -6.304 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.579 -1.590 -7.152 1.00 0.00 O ATOM 260 NE2 GLN A 16 -0.047 -2.480 -5.885 1.00 0.00 N ATOM 0 H GLN A 16 -1.057 0.571 -3.275 1.00 0.00 H new ATOM 0 HA GLN A 16 0.369 -1.798 -3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.035 1.128 -4.053 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.167 -0.145 -4.465 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.671 -0.006 -5.539 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.716 0.676 -6.366 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.768 -2.329 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.104 -3.413 -6.268 1.00 0.00 H new ATOM 269 N MET A 17 1.404 0.051 -1.120 1.00 0.00 N ATOM 270 CA MET A 17 2.292 0.084 0.036 1.00 0.00 C ATOM 271 C MET A 17 2.112 -1.163 0.896 1.00 0.00 C ATOM 272 O MET A 17 2.964 -1.487 1.723 1.00 0.00 O ATOM 273 CB MET A 17 2.028 1.337 0.873 1.00 0.00 C ATOM 274 CG MET A 17 2.269 2.634 0.118 1.00 0.00 C ATOM 275 SD MET A 17 3.972 3.210 0.252 1.00 0.00 S ATOM 276 CE MET A 17 4.319 3.638 -1.452 1.00 0.00 C ATOM 0 H MET A 17 0.694 0.783 -1.128 1.00 0.00 H new ATOM 0 HA MET A 17 3.319 0.108 -0.327 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.997 1.318 1.226 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.667 1.316 1.756 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.020 2.489 -0.933 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.598 3.403 0.501 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.314 3.283 -1.721 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.579 3.171 -2.102 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.275 4.721 -1.571 1.00 0.00 H new ATOM 286 N ALA A 18 0.997 -1.859 0.695 1.00 0.00 N ATOM 287 CA ALA A 18 0.707 -3.072 1.451 1.00 0.00 C ATOM 288 C ALA A 18 1.729 -4.163 1.152 1.00 0.00 C ATOM 289 O ALA A 18 2.103 -4.936 2.034 1.00 0.00 O ATOM 290 CB ALA A 18 -0.699 -3.563 1.139 1.00 0.00 C ATOM 0 H ALA A 18 0.280 -1.604 0.016 1.00 0.00 H new ATOM 0 HA ALA A 18 0.770 -2.833 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.903 -4.469 1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.422 -2.793 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.781 -3.779 0.074 1.00 0.00 H new ATOM 296 N VAL A 19 2.178 -4.221 -0.098 1.00 0.00 N ATOM 297 CA VAL A 19 3.158 -5.218 -0.513 1.00 0.00 C ATOM 298 C VAL A 19 4.522 -4.939 0.108 1.00 0.00 C ATOM 299 O VAL A 19 5.149 -5.829 0.684 1.00 0.00 O ATOM 300 CB VAL A 19 3.302 -5.259 -2.046 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.718 -5.653 -2.439 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.286 -6.215 -2.651 1.00 0.00 C ATOM 0 H VAL A 19 1.879 -3.589 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 19 2.794 -6.184 -0.164 1.00 0.00 H new ATOM 0 HB VAL A 19 3.106 -4.261 -2.439 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.801 -5.677 -3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.423 -4.925 -2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.946 -6.640 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.402 -6.231 -3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.448 -7.217 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.279 -5.883 -2.399 1.00 0.00 H new ATOM 312 N LYS A 20 4.978 -3.697 -0.012 1.00 0.00 N ATOM 313 CA LYS A 20 6.268 -3.298 0.539 1.00 0.00 C ATOM 314 C LYS A 20 6.346 -3.620 2.028 1.00 0.00 C ATOM 315 O LYS A 20 7.421 -3.906 2.556 1.00 0.00 O ATOM 316 CB LYS A 20 6.499 -1.801 0.317 1.00 0.00 C ATOM 317 CG LYS A 20 5.694 -0.916 1.252 1.00 0.00 C ATOM 318 CD LYS A 20 6.425 0.380 1.561 1.00 0.00 C ATOM 319 CE LYS A 20 5.652 1.234 2.553 1.00 0.00 C ATOM 320 NZ LYS A 20 5.989 0.889 3.962 1.00 0.00 N ATOM 0 H LYS A 20 4.473 -2.948 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 20 7.046 -3.860 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.559 -1.582 0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.246 -1.552 -0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.728 -0.691 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.494 -1.452 2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.412 0.155 1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.579 0.941 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.871 2.287 2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.582 1.100 2.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.442 1.493 4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.756 -0.109 4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.005 1.042 4.123 1.00 0.00 H new ATOM 334 N LYS A 21 5.201 -3.573 2.700 1.00 0.00 N ATOM 335 CA LYS A 21 5.139 -3.862 4.128 1.00 0.00 C ATOM 336 C LYS A 21 5.506 -5.317 4.404 1.00 0.00 C ATOM 337 O LYS A 21 6.380 -5.602 5.224 1.00 0.00 O ATOM 338 CB LYS A 21 3.739 -3.567 4.669 1.00 0.00 C ATOM 339 CG LYS A 21 3.603 -3.796 6.164 1.00 0.00 C ATOM 340 CD LYS A 21 4.349 -2.739 6.960 1.00 0.00 C ATOM 341 CE LYS A 21 3.602 -1.414 6.965 1.00 0.00 C ATOM 342 NZ LYS A 21 4.508 -0.268 7.255 1.00 0.00 N ATOM 0 H LYS A 21 4.303 -3.337 2.278 1.00 0.00 H new ATOM 0 HA LYS A 21 5.860 -3.221 4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.483 -2.532 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.017 -4.195 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.549 -3.784 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.988 -4.783 6.418 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.487 -3.084 7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.343 -2.596 6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.124 -1.263 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.808 -1.447 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.961 0.617 7.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.945 -0.399 8.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.251 -0.220 6.529 1.00 0.00 H new ATOM 356 N TYR A 22 4.835 -6.233 3.715 1.00 0.00 N ATOM 357 CA TYR A 22 5.090 -7.658 3.888 1.00 0.00 C ATOM 358 C TYR A 22 6.420 -8.054 3.255 1.00 0.00 C ATOM 359 O TYR A 22 7.251 -8.710 3.885 1.00 0.00 O ATOM 360 CB TYR A 22 3.955 -8.478 3.272 1.00 0.00 C ATOM 361 CG TYR A 22 4.220 -8.902 1.845 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.256 -9.776 1.540 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.435 -8.428 0.801 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.502 -10.166 0.238 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.672 -8.814 -0.504 1.00 0.00 C ATOM 366 CZ TYR A 22 4.707 -9.682 -0.780 1.00 0.00 C ATOM 367 OH TYR A 22 4.948 -10.068 -2.079 1.00 0.00 O ATOM 0 H TYR A 22 4.110 -6.014 3.031 1.00 0.00 H new ATOM 0 HA TYR A 22 5.141 -7.865 4.957 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.788 -9.366 3.881 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.036 -7.892 3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.880 -10.157 2.335 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.625 -7.746 1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.312 -10.846 0.018 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.050 -8.438 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 22 4.298 -9.639 -2.674 1.00 0.00 H new ATOM 377 N LEU A 23 6.617 -7.649 2.005 1.00 0.00 N ATOM 378 CA LEU A 23 7.847 -7.960 1.284 1.00 0.00 C ATOM 379 C LEU A 23 9.070 -7.515 2.079 1.00 0.00 C ATOM 380 O LEU A 23 10.134 -8.126 1.992 1.00 0.00 O ATOM 381 CB LEU A 23 7.842 -7.284 -0.088 1.00 0.00 C ATOM 382 CG LEU A 23 9.084 -6.463 -0.436 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.061 -6.056 -1.901 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.181 -5.237 0.459 1.00 0.00 C ATOM 0 H LEU A 23 5.941 -7.104 1.470 1.00 0.00 H new ATOM 0 HA LEU A 23 7.897 -9.040 1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.715 -8.053 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.971 -6.631 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 23 9.965 -7.082 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.953 -5.472 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.041 -6.949 -2.526 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.173 -5.455 -2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.071 -4.665 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.296 -4.615 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.245 -5.551 1.501 1.00 0.00 H new ATOM 396 N ASN A 24 8.910 -6.448 2.855 1.00 0.00 N ATOM 397 CA ASN A 24 10.001 -5.922 3.666 1.00 0.00 C ATOM 398 C ASN A 24 10.325 -6.867 4.820 1.00 0.00 C ATOM 399 O ASN A 24 11.478 -6.984 5.235 1.00 0.00 O ATOM 400 CB ASN A 24 9.639 -4.539 4.211 1.00 0.00 C ATOM 401 CG ASN A 24 10.082 -3.420 3.289 1.00 0.00 C ATOM 402 OD1 ASN A 24 9.312 -2.510 2.983 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.331 -3.483 2.840 1.00 0.00 N ATOM 0 H ASN A 24 8.035 -5.931 2.939 1.00 0.00 H new ATOM 0 HA ASN A 24 10.883 -5.835 3.032 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.560 -4.480 4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.101 -4.405 5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.686 -2.758 2.216 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.935 -4.256 3.120 1.00 0.00 H new ATOM 410 N SER A 25 9.299 -7.538 5.334 1.00 0.00 N ATOM 411 CA SER A 25 9.474 -8.470 6.441 1.00 0.00 C ATOM 412 C SER A 25 10.084 -9.782 5.957 1.00 0.00 C ATOM 413 O SER A 25 10.844 -10.429 6.678 1.00 0.00 O ATOM 414 CB SER A 25 8.132 -8.740 7.125 1.00 0.00 C ATOM 415 OG SER A 25 8.316 -9.370 8.381 1.00 0.00 O ATOM 0 H SER A 25 8.338 -7.453 5.001 1.00 0.00 H new ATOM 0 HA SER A 25 10.156 -8.017 7.160 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.595 -7.802 7.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.515 -9.371 6.485 1.00 0.00 H new ATOM 0 HG SER A 25 7.444 -9.530 8.798 1.00 0.00 H new ATOM 421 N ILE A 26 9.745 -10.168 4.732 1.00 0.00 N ATOM 422 CA ILE A 26 10.259 -11.401 4.150 1.00 0.00 C ATOM 423 C ILE A 26 11.412 -11.119 3.193 1.00 0.00 C ATOM 424 O ILE A 26 12.505 -11.669 3.340 1.00 0.00 O ATOM 425 CB ILE A 26 9.158 -12.170 3.396 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.765 -12.977 2.247 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.102 -11.207 2.875 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.776 -12.236 0.928 1.00 0.00 C ATOM 0 H ILE A 26 9.116 -9.644 4.123 1.00 0.00 H new ATOM 0 HA ILE A 26 10.618 -12.014 4.977 1.00 0.00 H new ATOM 0 HB ILE A 26 8.680 -12.863 4.088 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.787 -13.253 2.508 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.204 -13.904 2.129 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.331 -11.765 2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.652 -10.673 3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.565 -10.492 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.220 -12.868 0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.754 -11.983 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.361 -11.322 1.029 1.00 0.00 H new ATOM 440 N LEU A 27 11.163 -10.257 2.214 1.00 0.00 N ATOM 441 CA LEU A 27 12.181 -9.898 1.232 1.00 0.00 C ATOM 442 C LEU A 27 13.339 -9.158 1.895 1.00 0.00 C ATOM 443 O LEU A 27 14.489 -9.285 1.477 1.00 0.00 O ATOM 444 CB LEU A 27 11.572 -9.031 0.129 1.00 0.00 C ATOM 445 CG LEU A 27 12.192 -9.180 -1.261 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.153 -8.916 -2.340 1.00 0.00 C ATOM 447 CD2 LEU A 27 13.378 -8.240 -1.419 1.00 0.00 C ATOM 0 H LEU A 27 10.265 -9.793 2.078 1.00 0.00 H new ATOM 0 HA LEU A 27 12.565 -10.818 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.509 -9.263 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.651 -7.986 0.430 1.00 0.00 H new ATOM 0 HG LEU A 27 12.548 -10.204 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.612 -9.027 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.335 -9.629 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.766 -7.903 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.807 -8.359 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.046 -7.210 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 27 14.132 -8.476 -0.668 1.00 0.00 H new ATOM 459 N ASN A 28 13.026 -8.388 2.931 1.00 0.00 N ATOM 460 CA ASN A 28 14.041 -7.629 3.653 1.00 0.00 C ATOM 461 C ASN A 28 14.093 -8.047 5.119 1.00 0.00 C ATOM 462 O ASN A 28 14.749 -7.403 5.937 1.00 0.00 O ATOM 463 CB ASN A 28 13.756 -6.129 3.549 1.00 0.00 C ATOM 464 CG ASN A 28 14.580 -5.315 4.528 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.706 -4.918 4.230 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.019 -5.063 5.706 1.00 0.00 N ATOM 0 H ASN A 28 12.078 -8.273 3.290 1.00 0.00 H new ATOM 0 HA ASN A 28 15.009 -7.841 3.199 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.965 -5.792 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.697 -5.950 3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.525 -4.520 6.406 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.083 -5.412 5.910 1.00 0.00 H new ATOM 473 N GLY A 29 13.397 -9.132 5.445 1.00 0.00 N ATOM 474 CA GLY A 29 13.378 -9.619 6.812 1.00 0.00 C ATOM 475 C GLY A 29 13.282 -11.130 6.888 1.00 0.00 C ATOM 476 O GLY A 29 12.841 -11.779 5.940 1.00 0.00 O ATOM 0 H GLY A 29 12.846 -9.682 4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.282 -9.289 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.533 -9.177 7.340 1.00 0.00 H new TER 480 GLY A 29