USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 NoAdj-H: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -6.7! C(o=-7.3!,f=-8.1!) USER MOD Set 1.2: A 17 MET CE :methyl -119:sc= -0.584 (180deg=0) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -169:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.481 X(o=-0.48,f=-0.064) USER MOD Single : A 1 HIS N :NH3+ 128:sc= 0.0341 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.33 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.618 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0274 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.858 -2.395 -1.244 1.00 0.00 N ATOM 2 CA HIS A 1 2.604 -2.455 -2.533 1.00 0.00 C ATOM 3 C HIS A 1 4.102 -2.312 -2.263 1.00 0.00 C ATOM 4 O HIS A 1 4.515 -1.629 -1.347 1.00 0.00 O ATOM 5 CB HIS A 1 2.142 -1.316 -3.444 1.00 0.00 C ATOM 6 CG HIS A 1 2.773 -1.472 -4.800 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.197 -0.385 -5.548 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.059 -2.582 -5.556 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.711 -0.860 -6.698 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.651 -2.193 -6.754 1.00 0.00 N ATOM 0 H1 HIS A 1 1.103 -1.683 -1.312 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.439 -3.325 -1.042 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.511 -2.135 -0.477 1.00 0.00 H new ATOM 0 HA HIS A 1 2.411 -3.412 -3.019 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.056 -1.325 -3.533 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.418 -0.355 -3.011 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.855 -3.602 -5.265 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.122 -0.239 -7.480 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.970 -2.796 -7.512 1.00 0.00 H new ATOM 20 N SER A 2 4.921 -2.947 -3.056 1.00 0.00 N ATOM 21 CA SER A 2 6.392 -2.842 -2.844 1.00 0.00 C ATOM 22 C SER A 2 7.125 -3.474 -4.032 1.00 0.00 C ATOM 23 O SER A 2 6.570 -4.276 -4.757 1.00 0.00 O ATOM 24 CB SER A 2 6.775 -3.578 -1.561 1.00 0.00 C ATOM 25 OG SER A 2 5.668 -4.349 -1.112 1.00 0.00 O ATOM 0 H SER A 2 4.635 -3.533 -3.840 1.00 0.00 H new ATOM 0 HA SER A 2 6.673 -1.792 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.634 -4.225 -1.742 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.070 -2.863 -0.793 1.00 0.00 H new ATOM 0 HG SER A 2 5.912 -4.823 -0.290 1.00 0.00 H new ATOM 31 N ASP A 3 8.365 -3.118 -4.244 1.00 0.00 N ATOM 32 CA ASP A 3 9.119 -3.700 -5.390 1.00 0.00 C ATOM 33 C ASP A 3 10.596 -3.296 -5.293 1.00 0.00 C ATOM 34 O ASP A 3 11.062 -2.462 -6.044 1.00 0.00 O ATOM 35 CB ASP A 3 8.538 -3.154 -6.692 1.00 0.00 C ATOM 36 CG ASP A 3 9.010 -4.015 -7.866 1.00 0.00 C ATOM 37 OD1 ASP A 3 8.434 -5.071 -8.069 1.00 0.00 O ATOM 38 OD2 ASP A 3 9.939 -3.603 -8.541 1.00 0.00 O ATOM 0 H ASP A 3 8.886 -2.451 -3.674 1.00 0.00 H new ATOM 0 HA ASP A 3 9.037 -4.787 -5.368 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.449 -3.153 -6.644 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.852 -2.120 -6.837 1.00 0.00 H new ATOM 43 N GLY A 4 11.342 -3.859 -4.374 1.00 0.00 N ATOM 44 CA GLY A 4 12.776 -3.467 -4.255 1.00 0.00 C ATOM 45 C GLY A 4 12.849 -2.071 -3.642 1.00 0.00 C ATOM 46 O GLY A 4 12.550 -1.884 -2.480 1.00 0.00 O ATOM 0 H GLY A 4 11.023 -4.564 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.313 -4.182 -3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.253 -3.476 -5.235 1.00 0.00 H new ATOM 50 N ILE A 5 13.230 -1.089 -4.418 1.00 0.00 N ATOM 51 CA ILE A 5 13.312 0.306 -3.886 1.00 0.00 C ATOM 52 C ILE A 5 12.136 0.573 -2.941 1.00 0.00 C ATOM 53 O ILE A 5 12.231 1.375 -2.034 1.00 0.00 O ATOM 54 CB ILE A 5 13.284 1.294 -5.056 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.908 2.694 -4.555 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.258 0.828 -6.084 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.739 3.636 -5.748 1.00 0.00 C ATOM 0 H ILE A 5 13.489 -1.193 -5.399 1.00 0.00 H new ATOM 0 HA ILE A 5 14.241 0.432 -3.330 1.00 0.00 H new ATOM 0 HB ILE A 5 14.272 1.336 -5.514 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.983 2.649 -3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.681 3.072 -3.886 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.235 1.529 -6.919 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.532 -0.162 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.273 0.784 -5.620 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.472 4.631 -5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.675 3.689 -6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.950 3.260 -6.399 1.00 0.00 H new ATOM 69 N PHE A 6 11.030 -0.090 -3.138 1.00 0.00 N ATOM 70 CA PHE A 6 9.865 0.134 -2.240 1.00 0.00 C ATOM 71 C PHE A 6 9.657 -1.094 -1.349 1.00 0.00 C ATOM 72 O PHE A 6 8.773 -1.896 -1.579 1.00 0.00 O ATOM 73 CB PHE A 6 8.614 0.373 -3.079 1.00 0.00 C ATOM 74 CG PHE A 6 8.304 1.847 -3.084 1.00 0.00 C ATOM 75 CD1 PHE A 6 7.590 2.415 -2.023 1.00 0.00 C ATOM 76 CD2 PHE A 6 8.734 2.646 -4.147 1.00 0.00 C ATOM 77 CE1 PHE A 6 7.304 3.785 -2.028 1.00 0.00 C ATOM 78 CE2 PHE A 6 8.449 4.016 -4.154 1.00 0.00 C ATOM 79 CZ PHE A 6 7.733 4.586 -3.094 1.00 0.00 C ATOM 0 H PHE A 6 10.884 -0.775 -3.880 1.00 0.00 H new ATOM 0 HA PHE A 6 10.055 1.006 -1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.770 0.017 -4.097 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.773 -0.188 -2.670 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.260 1.797 -1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.287 2.206 -4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.753 4.225 -1.210 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.781 4.633 -4.976 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.512 5.643 -3.098 1.00 0.00 H new ATOM 89 N THR A 7 10.459 -1.247 -0.328 1.00 0.00 N ATOM 90 CA THR A 7 10.302 -2.417 0.576 1.00 0.00 C ATOM 91 C THR A 7 11.321 -2.310 1.706 1.00 0.00 C ATOM 92 O THR A 7 11.610 -1.232 2.187 1.00 0.00 O ATOM 93 CB THR A 7 10.519 -3.715 -0.206 1.00 0.00 C ATOM 94 OG1 THR A 7 10.362 -4.824 0.669 1.00 0.00 O ATOM 95 CG2 THR A 7 11.925 -3.732 -0.803 1.00 0.00 C ATOM 0 H THR A 7 11.216 -0.609 -0.083 1.00 0.00 H new ATOM 0 HA THR A 7 9.295 -2.427 0.992 1.00 0.00 H new ATOM 0 HB THR A 7 9.787 -3.777 -1.012 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.499 -5.656 0.170 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.073 -4.658 -1.358 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.045 -2.883 -1.475 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.661 -3.667 -0.002 1.00 0.00 H new ATOM 103 N ASP A 8 11.869 -3.407 2.144 1.00 0.00 N ATOM 104 CA ASP A 8 12.857 -3.331 3.248 1.00 0.00 C ATOM 105 C ASP A 8 14.275 -3.429 2.683 1.00 0.00 C ATOM 106 O ASP A 8 15.117 -2.603 2.972 1.00 0.00 O ATOM 107 CB ASP A 8 12.594 -4.455 4.251 1.00 0.00 C ATOM 108 CG ASP A 8 13.217 -5.767 3.765 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.560 -6.470 3.016 1.00 0.00 O ATOM 110 OD2 ASP A 8 14.340 -6.044 4.151 1.00 0.00 O ATOM 0 H ASP A 8 11.677 -4.343 1.788 1.00 0.00 H new ATOM 0 HA ASP A 8 12.757 -2.375 3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 8 13.009 -4.187 5.223 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.520 -4.584 4.387 1.00 0.00 H new ATOM 115 N SER A 9 14.551 -4.426 1.883 1.00 0.00 N ATOM 116 CA SER A 9 15.923 -4.549 1.310 1.00 0.00 C ATOM 117 C SER A 9 16.416 -3.169 0.863 1.00 0.00 C ATOM 118 O SER A 9 17.399 -2.665 1.357 1.00 0.00 O ATOM 119 CB SER A 9 15.906 -5.485 0.108 1.00 0.00 C ATOM 120 OG SER A 9 14.617 -5.464 -0.491 1.00 0.00 O ATOM 0 H SER A 9 13.893 -5.153 1.604 1.00 0.00 H new ATOM 0 HA SER A 9 16.589 -4.953 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 9 16.660 -5.178 -0.616 1.00 0.00 H new ATOM 0 HB3 SER A 9 16.157 -6.499 0.419 1.00 0.00 H new ATOM 0 HG SER A 9 14.606 -6.065 -1.265 1.00 0.00 H new ATOM 126 N TYR A 10 15.741 -2.547 -0.066 1.00 0.00 N ATOM 127 CA TYR A 10 16.184 -1.203 -0.524 1.00 0.00 C ATOM 128 C TYR A 10 16.475 -0.332 0.700 1.00 0.00 C ATOM 129 O TYR A 10 17.529 0.260 0.822 1.00 0.00 O ATOM 130 CB TYR A 10 15.078 -0.585 -1.401 1.00 0.00 C ATOM 131 CG TYR A 10 14.481 0.656 -0.764 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.382 0.544 0.097 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.027 1.916 -1.039 1.00 0.00 C ATOM 134 CE1 TYR A 10 12.831 1.690 0.683 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.475 3.062 -0.454 1.00 0.00 C ATOM 136 CZ TYR A 10 13.377 2.949 0.407 1.00 0.00 C ATOM 137 OH TYR A 10 12.833 4.078 0.983 1.00 0.00 O ATOM 0 H TYR A 10 14.906 -2.911 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 10 17.095 -1.277 -1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.489 -0.330 -2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.292 -1.322 -1.568 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.959 -0.427 0.309 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.874 2.004 -1.703 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.985 1.603 1.348 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.896 4.033 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 10 13.331 4.868 0.687 1.00 0.00 H new ATOM 147 N SER A 11 15.545 -0.258 1.608 1.00 0.00 N ATOM 148 CA SER A 11 15.759 0.564 2.824 1.00 0.00 C ATOM 149 C SER A 11 17.131 0.226 3.408 1.00 0.00 C ATOM 150 O SER A 11 17.950 1.092 3.638 1.00 0.00 O ATOM 151 CB SER A 11 14.656 0.248 3.832 1.00 0.00 C ATOM 152 OG SER A 11 14.871 1.000 5.019 1.00 0.00 O ATOM 0 H SER A 11 14.644 -0.733 1.558 1.00 0.00 H new ATOM 0 HA SER A 11 15.726 1.627 2.584 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.681 0.488 3.408 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.651 -0.818 4.060 1.00 0.00 H new ATOM 0 HG SER A 11 14.163 0.799 5.666 1.00 0.00 H new ATOM 158 N ARG A 12 17.395 -1.033 3.626 1.00 0.00 N ATOM 159 CA ARG A 12 18.722 -1.433 4.170 1.00 0.00 C ATOM 160 C ARG A 12 19.767 -1.285 3.062 1.00 0.00 C ATOM 161 O ARG A 12 20.946 -1.134 3.314 1.00 0.00 O ATOM 162 CB ARG A 12 18.663 -2.894 4.649 1.00 0.00 C ATOM 163 CG ARG A 12 18.774 -3.863 3.466 1.00 0.00 C ATOM 164 CD ARG A 12 19.101 -5.263 3.986 1.00 0.00 C ATOM 165 NE ARG A 12 17.993 -5.741 4.860 1.00 0.00 N ATOM 166 CZ ARG A 12 18.241 -6.574 5.833 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.757 -6.138 6.950 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.974 -7.844 5.690 1.00 0.00 N ATOM 0 H ARG A 12 16.748 -1.802 3.451 1.00 0.00 H new ATOM 0 HA ARG A 12 18.990 -0.799 5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.472 -3.082 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.728 -3.069 5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.839 -3.880 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.551 -3.528 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.241 -5.949 3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.037 -5.245 4.544 1.00 0.00 H new ATOM 0 HE ARG A 12 17.040 -5.417 4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.966 -5.146 7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.951 -6.789 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.571 -8.185 4.817 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.168 -8.495 6.451 1.00 0.00 H new ATOM 182 N TYR A 13 19.329 -1.334 1.835 1.00 0.00 N ATOM 183 CA TYR A 13 20.265 -1.205 0.686 1.00 0.00 C ATOM 184 C TYR A 13 20.438 0.284 0.349 1.00 0.00 C ATOM 185 O TYR A 13 21.050 0.642 -0.637 1.00 0.00 O ATOM 186 CB TYR A 13 19.681 -2.003 -0.503 1.00 0.00 C ATOM 187 CG TYR A 13 19.722 -1.208 -1.791 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.887 -0.096 -1.957 1.00 0.00 C ATOM 189 CD2 TYR A 13 20.593 -1.588 -2.817 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.925 0.636 -3.148 1.00 0.00 C ATOM 191 CE2 TYR A 13 20.632 -0.856 -4.009 1.00 0.00 C ATOM 192 CZ TYR A 13 19.798 0.257 -4.175 1.00 0.00 C ATOM 193 OH TYR A 13 19.837 0.979 -5.350 1.00 0.00 O ATOM 0 H TYR A 13 18.350 -1.460 1.577 1.00 0.00 H new ATOM 0 HA TYR A 13 21.249 -1.608 0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 13 20.242 -2.929 -0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 13 18.651 -2.283 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 13 18.213 0.196 -1.165 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.236 -2.447 -2.689 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.281 1.494 -3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 13 21.305 -1.149 -4.801 1.00 0.00 H new ATOM 0 HH TYR A 13 20.497 0.582 -5.956 1.00 0.00 H new ATOM 203 N ARG A 14 19.908 1.151 1.168 1.00 0.00 N ATOM 204 CA ARG A 14 20.048 2.610 0.902 1.00 0.00 C ATOM 205 C ARG A 14 20.982 3.224 1.947 1.00 0.00 C ATOM 206 O ARG A 14 22.126 3.525 1.670 1.00 0.00 O ATOM 207 CB ARG A 14 18.675 3.281 0.984 1.00 0.00 C ATOM 208 CG ARG A 14 18.511 4.252 -0.186 1.00 0.00 C ATOM 209 CD ARG A 14 17.441 5.290 0.157 1.00 0.00 C ATOM 210 NE ARG A 14 18.095 6.583 0.501 1.00 0.00 N ATOM 211 CZ ARG A 14 17.548 7.378 1.379 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.305 6.947 2.587 1.00 0.00 N ATOM 213 NH2 ARG A 14 17.243 8.603 1.050 1.00 0.00 N ATOM 0 H ARG A 14 19.384 0.912 2.010 1.00 0.00 H new ATOM 0 HA ARG A 14 20.463 2.762 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.888 2.527 0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.575 3.814 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.459 4.747 -0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.229 3.708 -1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.766 5.425 -0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.837 4.942 0.995 1.00 0.00 H new ATOM 0 HE ARG A 14 18.971 6.847 0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.543 5.989 2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.877 7.568 3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.432 8.940 0.106 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.815 9.224 1.737 1.00 0.00 H new ATOM 227 N LYS A 15 20.505 3.411 3.147 1.00 0.00 N ATOM 228 CA LYS A 15 21.366 4.004 4.208 1.00 0.00 C ATOM 229 C LYS A 15 22.726 3.297 4.230 1.00 0.00 C ATOM 230 O LYS A 15 23.763 3.932 4.244 1.00 0.00 O ATOM 231 CB LYS A 15 20.685 3.841 5.570 1.00 0.00 C ATOM 232 CG LYS A 15 19.901 2.527 5.601 1.00 0.00 C ATOM 233 CD LYS A 15 18.401 2.826 5.595 1.00 0.00 C ATOM 234 CE LYS A 15 18.030 3.607 6.857 1.00 0.00 C ATOM 235 NZ LYS A 15 17.717 2.652 7.958 1.00 0.00 N ATOM 0 H LYS A 15 19.556 3.178 3.438 1.00 0.00 H new ATOM 0 HA LYS A 15 21.515 5.063 3.998 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.432 3.849 6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 15 20.014 4.680 5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.164 1.914 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.165 1.955 6.491 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.138 3.402 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 15 17.834 1.896 5.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.853 4.259 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.170 4.248 6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.465 3.182 8.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 16.918 2.048 7.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.549 2.059 8.150 1.00 0.00 H new ATOM 249 N GLN A 16 22.736 1.990 4.240 1.00 0.00 N ATOM 250 CA GLN A 16 24.036 1.258 4.269 1.00 0.00 C ATOM 251 C GLN A 16 24.987 1.856 3.227 1.00 0.00 C ATOM 252 O GLN A 16 26.143 2.105 3.505 1.00 0.00 O ATOM 253 CB GLN A 16 23.808 -0.231 3.976 1.00 0.00 C ATOM 254 CG GLN A 16 23.407 -0.423 2.513 1.00 0.00 C ATOM 255 CD GLN A 16 23.151 -1.908 2.248 1.00 0.00 C ATOM 256 OE1 GLN A 16 22.811 -2.648 3.149 1.00 0.00 O ATOM 257 NE2 GLN A 16 23.300 -2.378 1.040 1.00 0.00 N ATOM 0 H GLN A 16 21.904 1.400 4.229 1.00 0.00 H new ATOM 0 HA GLN A 16 24.480 1.358 5.259 1.00 0.00 H new ATOM 0 HB2 GLN A 16 24.716 -0.795 4.189 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.029 -0.623 4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.512 0.157 2.291 1.00 0.00 H new ATOM 0 HG3 GLN A 16 24.196 -0.056 1.857 1.00 0.00 H new ATOM 0 HE21 GLN A 16 23.586 -1.757 0.283 1.00 0.00 H new ATOM 0 HE22 GLN A 16 23.131 -3.366 0.853 1.00 0.00 H new ATOM 266 N MET A 17 24.513 2.083 2.030 1.00 0.00 N ATOM 267 CA MET A 17 25.403 2.664 0.972 1.00 0.00 C ATOM 268 C MET A 17 26.265 3.775 1.574 1.00 0.00 C ATOM 269 O MET A 17 27.457 3.617 1.752 1.00 0.00 O ATOM 270 CB MET A 17 24.569 3.251 -0.179 1.00 0.00 C ATOM 271 CG MET A 17 24.340 2.183 -1.253 1.00 0.00 C ATOM 272 SD MET A 17 23.780 0.645 -0.480 1.00 0.00 S ATOM 273 CE MET A 17 24.667 -0.493 -1.572 1.00 0.00 C ATOM 0 H MET A 17 23.555 1.894 1.737 1.00 0.00 H new ATOM 0 HA MET A 17 26.036 1.866 0.584 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.612 3.610 0.200 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.083 4.110 -0.611 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.598 2.530 -1.972 1.00 0.00 H new ATOM 0 HG3 MET A 17 25.262 2.007 -1.807 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.952 -1.129 -2.093 1.00 0.00 H new ATOM 0 HE2 MET A 17 25.243 0.077 -2.301 1.00 0.00 H new ATOM 0 HE3 MET A 17 25.341 -1.113 -0.981 1.00 0.00 H new ATOM 283 N ALA A 18 25.673 4.897 1.881 1.00 0.00 N ATOM 284 CA ALA A 18 26.455 6.026 2.466 1.00 0.00 C ATOM 285 C ALA A 18 27.462 5.488 3.479 1.00 0.00 C ATOM 286 O ALA A 18 28.648 5.722 3.372 1.00 0.00 O ATOM 287 CB ALA A 18 25.503 6.998 3.162 1.00 0.00 C ATOM 0 H ALA A 18 24.678 5.082 1.752 1.00 0.00 H new ATOM 0 HA ALA A 18 26.989 6.544 1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.073 7.823 3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 18 24.788 7.388 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.968 6.477 3.956 1.00 0.00 H new ATOM 293 N VAL A 19 26.995 4.773 4.461 1.00 0.00 N ATOM 294 CA VAL A 19 27.923 4.213 5.491 1.00 0.00 C ATOM 295 C VAL A 19 29.201 3.694 4.809 1.00 0.00 C ATOM 296 O VAL A 19 30.299 4.068 5.169 1.00 0.00 O ATOM 297 CB VAL A 19 27.222 3.067 6.242 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.259 2.111 6.841 1.00 0.00 C ATOM 299 CG2 VAL A 19 26.371 3.648 7.377 1.00 0.00 C ATOM 0 H VAL A 19 26.009 4.549 4.599 1.00 0.00 H new ATOM 0 HA VAL A 19 28.194 4.994 6.202 1.00 0.00 H new ATOM 0 HB VAL A 19 26.592 2.521 5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.749 1.305 7.369 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.871 1.691 6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.896 2.656 7.538 1.00 0.00 H new ATOM 0 HG21 VAL A 19 25.874 2.838 7.910 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.011 4.197 8.067 1.00 0.00 H new ATOM 0 HG23 VAL A 19 25.622 4.323 6.962 1.00 0.00 H new ATOM 309 N LYS A 20 29.070 2.831 3.833 1.00 0.00 N ATOM 310 CA LYS A 20 30.280 2.292 3.147 1.00 0.00 C ATOM 311 C LYS A 20 30.726 3.253 2.041 1.00 0.00 C ATOM 312 O LYS A 20 31.513 2.902 1.184 1.00 0.00 O ATOM 313 CB LYS A 20 29.951 0.930 2.533 1.00 0.00 C ATOM 314 CG LYS A 20 29.185 0.081 3.551 1.00 0.00 C ATOM 315 CD LYS A 20 28.349 -0.968 2.816 1.00 0.00 C ATOM 316 CE LYS A 20 27.354 -0.269 1.888 1.00 0.00 C ATOM 317 NZ LYS A 20 27.608 -0.689 0.480 1.00 0.00 N ATOM 0 H LYS A 20 28.179 2.478 3.483 1.00 0.00 H new ATOM 0 HA LYS A 20 31.085 2.184 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.354 1.061 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.869 0.422 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.883 -0.407 4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.539 0.716 4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.998 -1.627 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.817 -1.592 3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.333 -0.521 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.453 0.813 1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.065 -0.082 -0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.622 -0.600 0.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.314 -1.679 0.355 1.00 0.00 H new HETATM 331 N LYN A 21 30.234 4.461 2.051 1.00 0.00 N HETATM 332 CA LYN A 21 30.636 5.437 0.999 1.00 0.00 C HETATM 333 CB LYN A 21 30.206 4.916 -0.375 1.00 0.00 C HETATM 334 CG LYN A 21 28.753 4.442 -0.310 1.00 0.00 C HETATM 335 CD LYN A 21 28.134 4.495 -1.708 1.00 0.00 C HETATM 336 CE LYN A 21 27.283 5.759 -1.842 1.00 0.00 C HETATM 337 NZ LYN A 21 27.926 6.690 -2.812 1.00 0.00 N HETATM 338 C LYN A 21 29.961 6.783 1.268 1.00 0.00 C HETATM 339 O LYN A 21 29.174 7.256 0.472 1.00 0.00 O HETATM 340 NT LYN A 21 30.237 7.427 2.369 1.00 0.00 N HETATM 0 HZ3 LYN A 21 27.359 7.533 -2.902 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 28.856 6.941 -2.478 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 28.003 6.234 -3.721 1.00 0.00 H new HETATM 0 HG3 LYN A 21 28.709 3.425 0.080 1.00 0.00 H new HETATM 0 HG2 LYN A 21 28.185 5.071 0.375 1.00 0.00 H new HETATM 0 HE3 LYN A 21 26.280 5.501 -2.180 1.00 0.00 H new HETATM 0 HE2 LYN A 21 27.177 6.244 -0.871 1.00 0.00 H new HETATM 0 HD3 LYN A 21 28.918 4.490 -2.465 1.00 0.00 H new HETATM 0 HD2 LYN A 21 27.520 3.611 -1.879 1.00 0.00 H new HETATM 0 HB3 LYN A 21 30.310 5.702 -1.123 1.00 0.00 H new HETATM 0 HB2 LYN A 21 30.854 4.095 -0.683 1.00 0.00 H new HETATM 0 HA LYN A 21 31.719 5.563 1.016 1.00 0.00 H new HETATM 0 H2 LYN A 21 30.674 7.510 3.287 1.00 0.00 H new TER 356 LYN A 21