USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 6 PYA H2 : A 6 PYA N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 6 PYA H : A 6 PYA N : A 5 SER C :(H bumps) USER MOD Single : A 1 TYR OH : rot -93:sc= 0.485 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 47:sc= 0.257 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.872 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.731 -1.388 2.331 1.00 0.00 C HETATM 2 O ACE A 0 -10.344 -1.355 3.403 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.157 -2.367 1.238 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.433 -1.813 0.341 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.330 -3.039 1.009 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.012 -2.948 1.583 1.00 0.00 H new ATOM 4 N TYR A 1 -8.645 -0.651 2.036 1.00 0.00 N ATOM 5 CA TYR A 1 -7.863 0.128 3.032 1.00 0.00 C ATOM 6 C TYR A 1 -7.607 1.538 2.451 1.00 0.00 C ATOM 7 O TYR A 1 -6.619 1.740 1.730 1.00 0.00 O ATOM 8 CB TYR A 1 -6.556 -0.654 3.382 1.00 0.00 C ATOM 9 CG TYR A 1 -5.457 -0.855 2.295 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.659 -1.728 1.232 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.245 -0.176 2.370 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.608 -2.079 0.417 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.193 -0.541 1.555 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.365 -1.529 0.609 1.00 0.00 C ATOM 15 OH TYR A 1 -2.343 -1.900 -0.220 1.00 0.00 O ATOM 0 H TYR A 1 -8.275 -0.574 1.088 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.405 0.256 3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.089 -0.145 4.226 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.853 -1.643 3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.643 -2.131 1.046 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.127 0.639 3.068 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.762 -2.792 -0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.235 -0.053 1.658 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.848 -2.644 0.183 1.00 0.00 H new ATOM 16 N THR A 2 -8.491 2.529 2.721 1.00 0.00 N ATOM 17 CA THR A 2 -8.423 3.858 2.044 1.00 0.00 C ATOM 18 C THR A 2 -7.241 4.659 2.682 1.00 0.00 C ATOM 19 O THR A 2 -7.265 5.015 3.865 1.00 0.00 O ATOM 20 CB THR A 2 -9.753 4.662 2.116 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.896 3.812 2.153 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.995 5.671 0.981 1.00 0.00 C ATOM 0 H THR A 2 -9.253 2.441 3.394 1.00 0.00 H new ATOM 0 HA THR A 2 -8.253 3.695 0.980 1.00 0.00 H new ATOM 0 HB THR A 2 -9.625 5.221 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.708 4.358 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.951 6.171 1.136 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.195 6.411 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.011 5.147 0.025 1.00 0.00 H new ATOM 23 N VAL A 3 -6.246 4.856 1.827 1.00 0.00 N ATOM 24 CA VAL A 3 -4.982 5.602 2.140 1.00 0.00 C ATOM 25 C VAL A 3 -5.197 6.909 1.255 1.00 0.00 C ATOM 26 O VAL A 3 -5.047 6.742 0.035 1.00 0.00 O ATOM 27 CB VAL A 3 -3.604 4.867 1.887 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.347 5.649 2.379 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.479 3.398 2.396 1.00 0.00 C ATOM 0 H VAL A 3 -6.272 4.504 0.870 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.859 5.766 3.211 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.624 4.834 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.450 5.068 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.291 6.608 1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.421 5.817 3.453 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.487 3.014 2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.629 3.373 3.475 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.233 2.779 1.910 1.00 0.00 H new ATOM 30 N PRO A 4 -5.602 8.156 1.717 1.00 0.00 N ATOM 31 CA PRO A 4 -5.966 9.298 0.826 1.00 0.00 C ATOM 32 C PRO A 4 -7.261 8.962 0.024 1.00 0.00 C ATOM 33 O PRO A 4 -8.346 8.854 0.609 1.00 0.00 O ATOM 34 CB PRO A 4 -6.085 10.493 1.791 1.00 0.00 C ATOM 35 CG PRO A 4 -6.353 9.901 3.173 1.00 0.00 C ATOM 36 CD PRO A 4 -5.613 8.570 3.134 1.00 0.00 C ATOM 0 HA PRO A 4 -5.237 9.522 0.047 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.170 11.085 1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.894 11.158 1.489 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.978 10.547 3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.419 9.763 3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.598 8.676 3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.113 7.826 3.755 1.00 0.00 H new ATOM 37 N SER A 5 -7.073 8.712 -1.287 1.00 0.00 N ATOM 38 CA SER A 5 -8.098 8.089 -2.172 1.00 0.00 C ATOM 39 C SER A 5 -7.504 6.803 -2.843 1.00 0.00 C ATOM 40 O SER A 5 -7.306 6.739 -4.066 1.00 0.00 O ATOM 41 CB SER A 5 -8.601 9.174 -3.143 1.00 0.00 C ATOM 42 OG SER A 5 -7.554 9.578 -4.015 1.00 0.00 O ATOM 0 H SER A 5 -6.204 8.935 -1.772 1.00 0.00 H new ATOM 0 HA SER A 5 -8.971 7.733 -1.624 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.440 8.791 -3.724 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.968 10.033 -2.581 1.00 0.00 H new ATOM 0 HG SER A 5 -7.105 8.785 -4.377 1.00 0.00 H new HETATM 43 C1 PYA A 6 -4.256 0.949 -8.896 1.00 0.00 C HETATM 44 C2 PYA A 6 -4.962 -0.067 -8.304 1.00 0.00 C HETATM 45 C3 PYA A 6 -5.412 0.092 -7.013 1.00 0.00 C HETATM 46 N4 PYA A 6 -5.186 1.177 -6.334 1.00 0.00 N HETATM 47 C4A PYA A 6 -4.507 2.191 -6.834 1.00 0.00 C HETATM 48 C4B PYA A 6 -4.254 3.367 -6.095 1.00 0.00 C HETATM 49 N5 PYA A 6 -4.655 3.514 -4.851 1.00 0.00 N HETATM 50 C6 PYA A 6 -4.485 4.611 -4.157 1.00 0.00 C HETATM 51 C7 PYA A 6 -3.798 5.683 -4.708 1.00 0.00 C HETATM 52 C8 PYA A 6 -3.314 5.588 -5.989 1.00 0.00 C HETATM 53 C8A PYA A 6 -3.537 4.430 -6.711 1.00 0.00 C HETATM 54 C9 PYA A 6 -3.076 4.305 -8.011 1.00 0.00 C HETATM 55 C10 PYA A 6 -3.311 3.155 -8.730 1.00 0.00 C HETATM 56 C1A PYA A 6 -4.015 2.102 -8.171 1.00 0.00 C HETATM 57 CB PYA A 6 -4.965 4.645 -2.679 1.00 0.00 C HETATM 58 CA PYA A 6 -6.519 4.509 -2.416 1.00 0.00 C HETATM 59 N PYA A 6 -7.188 5.779 -2.001 1.00 0.00 N HETATM 60 C PYA A 6 -6.914 3.378 -1.440 1.00 0.00 C HETATM 61 O PYA A 6 -6.214 3.089 -0.464 1.00 0.00 O HETATM 0 HC2 PYA A 6 -5.164 -0.989 -8.849 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.629 5.583 -2.237 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -4.461 3.841 -2.142 1.00 0.00 H new HETATM 0 HA PYA A 6 -6.890 4.238 -3.404 1.00 0.00 H new HETATM 0 H9 PYA A 6 -2.522 5.125 -8.469 1.00 0.00 H new HETATM 0 H8 PYA A 6 -2.760 6.416 -6.432 1.00 0.00 H new HETATM 0 H7 PYA A 6 -3.644 6.593 -4.128 1.00 0.00 H new HETATM 0 H3 PYA A 6 -5.975 -0.716 -6.546 1.00 0.00 H new HETATM 0 H10 PYA A 6 -2.939 3.072 -9.751 1.00 0.00 H new HETATM 0 H1 PYA A 6 -3.892 0.850 -9.919 1.00 0.00 H new ATOM 62 N THR A 7 -8.043 2.723 -1.789 1.00 0.00 N ATOM 63 CA THR A 7 -8.519 1.465 -1.170 1.00 0.00 C ATOM 64 C THR A 7 -8.101 0.365 -2.196 1.00 0.00 C ATOM 65 O THR A 7 -8.802 0.216 -3.204 1.00 0.00 O ATOM 66 CB THR A 7 -10.035 1.571 -0.784 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.371 0.421 -0.031 1.00 0.00 O ATOM 68 CG2 THR A 7 -11.138 1.714 -1.864 1.00 0.00 C ATOM 0 H THR A 7 -8.663 3.061 -2.525 1.00 0.00 H new ATOM 0 HA THR A 7 -8.079 1.217 -0.204 1.00 0.00 H new ATOM 0 HB THR A 7 -10.057 2.537 -0.280 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.316 0.463 0.226 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.114 1.771 -1.382 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.965 2.622 -2.442 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.111 0.850 -2.528 1.00 0.00 H new ATOM 69 N PHE A 8 -6.949 -0.321 -1.984 1.00 0.00 N ATOM 70 CA PHE A 8 -6.312 -1.204 -3.009 1.00 0.00 C ATOM 71 C PHE A 8 -6.897 -2.662 -2.797 1.00 0.00 C ATOM 72 O PHE A 8 -8.119 -2.812 -2.894 1.00 0.00 O ATOM 73 CB PHE A 8 -4.747 -1.001 -3.051 1.00 0.00 C ATOM 74 CG PHE A 8 -3.987 0.333 -2.832 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.938 0.885 -1.557 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.116 0.820 -3.802 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.992 1.837 -1.239 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.201 1.807 -3.492 1.00 0.00 C ATOM 79 CZ PHE A 8 -2.132 2.308 -2.210 1.00 0.00 C ATOM 0 H PHE A 8 -6.434 -0.282 -1.105 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.566 -0.944 -4.036 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.342 -1.693 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.432 -1.360 -4.031 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.648 0.565 -0.808 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.156 0.423 -4.806 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.924 2.214 -0.229 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.538 2.187 -4.256 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.405 3.069 -1.965 1.00 0.00 H new ATOM 80 N SER A 9 -6.059 -3.690 -2.523 1.00 0.00 N ATOM 81 CA SER A 9 -6.447 -5.044 -2.068 1.00 0.00 C ATOM 82 C SER A 9 -5.489 -5.300 -0.893 1.00 0.00 C ATOM 83 O SER A 9 -4.261 -5.260 -0.996 1.00 0.00 O ATOM 84 CB SER A 9 -6.255 -6.094 -3.151 1.00 0.00 C ATOM 85 OG SER A 9 -7.096 -5.811 -4.259 1.00 0.00 O ATOM 0 H SER A 9 -5.048 -3.592 -2.618 1.00 0.00 H new ATOM 0 HA SER A 9 -7.502 -5.104 -1.802 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.213 -6.112 -3.471 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.484 -7.083 -2.754 1.00 0.00 H new ATOM 0 HG SER A 9 -6.964 -6.491 -4.952 1.00 0.00 H new ATOM 86 N ARG A 10 -6.126 -5.543 0.237 1.00 0.00 N ATOM 87 CA ARG A 10 -5.534 -5.479 1.591 1.00 0.00 C ATOM 88 C ARG A 10 -4.094 -5.989 1.915 1.00 0.00 C ATOM 89 O ARG A 10 -3.360 -5.212 2.540 1.00 0.00 O ATOM 90 CB ARG A 10 -6.646 -6.028 2.557 1.00 0.00 C ATOM 91 CG ARG A 10 -7.481 -4.946 3.277 1.00 0.00 C ATOM 92 CD ARG A 10 -8.555 -5.494 4.228 1.00 0.00 C ATOM 93 NE ARG A 10 -9.295 -4.373 4.861 1.00 0.00 N ATOM 94 CZ ARG A 10 -10.361 -4.482 5.696 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.938 -5.625 6.097 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.880 -3.359 6.154 1.00 0.00 N ATOM 0 H ARG A 10 -7.112 -5.803 0.254 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.264 -4.432 1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.321 -6.664 1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.173 -6.660 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.807 -4.303 3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.964 -4.320 2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.247 -6.133 3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.091 -6.113 4.996 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.971 -3.429 4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.576 -6.521 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.738 -5.598 6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.480 -2.462 5.878 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.682 -3.387 6.784 1.00 0.00 H new ATOM 97 N SER A 11 -3.706 -7.228 1.541 1.00 0.00 N ATOM 98 CA SER A 11 -2.437 -7.857 2.039 1.00 0.00 C ATOM 99 C SER A 11 -1.231 -7.987 1.072 1.00 0.00 C ATOM 100 O SER A 11 -0.126 -7.616 1.490 1.00 0.00 O ATOM 101 CB SER A 11 -2.791 -9.177 2.746 1.00 0.00 C ATOM 102 OG SER A 11 -3.306 -10.108 1.805 1.00 0.00 O ATOM 0 H SER A 11 -4.240 -7.817 0.902 1.00 0.00 H new ATOM 0 HA SER A 11 -2.020 -7.126 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.906 -9.589 3.230 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.527 -8.994 3.529 1.00 0.00 H new ATOM 0 HG SER A 11 -3.527 -10.946 2.262 1.00 0.00 H new ATOM 103 N ASP A 12 -1.406 -8.484 -0.169 1.00 0.00 N ATOM 104 CA ASP A 12 -0.320 -8.500 -1.209 1.00 0.00 C ATOM 105 C ASP A 12 0.154 -7.121 -1.770 1.00 0.00 C ATOM 106 O ASP A 12 1.203 -7.066 -2.416 1.00 0.00 O ATOM 107 CB ASP A 12 -0.751 -9.410 -2.389 1.00 0.00 C ATOM 108 CG ASP A 12 -0.713 -10.912 -2.097 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.395 -11.463 -1.918 1.00 0.00 O ATOM 110 OD2 ASP A 12 -1.791 -11.544 -2.045 1.00 0.00 O ATOM 0 H ASP A 12 -2.287 -8.884 -0.491 1.00 0.00 H new ATOM 0 HA ASP A 12 0.550 -8.883 -0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.764 -9.139 -2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.103 -9.205 -3.241 1.00 0.00 H new ATOM 111 N GLU A 13 -0.615 -6.051 -1.549 1.00 0.00 N ATOM 112 CA GLU A 13 -0.416 -4.713 -2.165 1.00 0.00 C ATOM 113 C GLU A 13 -0.114 -3.697 -1.035 1.00 0.00 C ATOM 114 O GLU A 13 -0.581 -3.827 0.104 1.00 0.00 O ATOM 115 CB GLU A 13 -1.735 -4.457 -2.930 1.00 0.00 C ATOM 116 CG GLU A 13 -1.988 -3.162 -3.715 1.00 0.00 C ATOM 117 CD GLU A 13 -1.189 -3.011 -5.007 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.411 -3.803 -5.948 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.337 -2.100 -5.084 1.00 0.00 O ATOM 0 H GLU A 13 -1.418 -6.080 -0.921 1.00 0.00 H new ATOM 0 HA GLU A 13 0.425 -4.629 -2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.852 -5.279 -3.636 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.541 -4.545 -2.202 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.050 -3.105 -3.956 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.762 -2.315 -3.067 1.00 0.00 H new ATOM 120 N LEU A 14 0.710 -2.677 -1.379 1.00 0.00 N ATOM 121 CA LEU A 14 1.371 -1.721 -0.426 1.00 0.00 C ATOM 122 C LEU A 14 2.357 -2.339 0.622 1.00 0.00 C ATOM 123 O LEU A 14 3.309 -1.638 0.971 1.00 0.00 O ATOM 124 CB LEU A 14 0.415 -0.621 0.160 1.00 0.00 C ATOM 125 CG LEU A 14 0.980 0.817 0.456 1.00 0.00 C ATOM 126 CD1 LEU A 14 1.339 1.644 -0.816 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.003 1.631 1.330 1.00 0.00 C ATOM 0 H LEU A 14 0.947 -2.482 -2.352 1.00 0.00 H new ATOM 0 HA LEU A 14 2.051 -1.185 -1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.418 -0.508 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.003 -1.009 1.092 1.00 0.00 H new ATOM 0 HG LEU A 14 1.913 0.643 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.721 2.621 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.100 1.116 -1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.447 1.774 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.412 2.621 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.956 1.731 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.160 1.116 2.278 1.00 0.00 H new ATOM 128 N ALA A 15 2.162 -3.601 1.087 1.00 0.00 N ATOM 129 CA ALA A 15 3.191 -4.402 1.807 1.00 0.00 C ATOM 130 C ALA A 15 4.430 -4.804 0.942 1.00 0.00 C ATOM 131 O ALA A 15 5.553 -4.758 1.453 1.00 0.00 O ATOM 132 CB ALA A 15 2.486 -5.699 2.261 1.00 0.00 C ATOM 0 H ALA A 15 1.278 -4.097 0.972 1.00 0.00 H new ATOM 0 HA ALA A 15 3.580 -3.789 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.195 -6.330 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.653 -5.449 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.112 -6.234 1.388 1.00 0.00 H new ATOM 133 N LYS A 16 4.197 -5.155 -0.347 1.00 0.00 N ATOM 134 CA LYS A 16 5.234 -5.359 -1.384 1.00 0.00 C ATOM 135 C LYS A 16 5.955 -4.020 -1.790 1.00 0.00 C ATOM 136 O LYS A 16 7.190 -4.014 -1.801 1.00 0.00 O ATOM 137 CB LYS A 16 4.559 -6.124 -2.570 1.00 0.00 C ATOM 138 CG LYS A 16 4.258 -7.656 -2.438 1.00 0.00 C ATOM 139 CD LYS A 16 4.186 -8.509 -3.731 1.00 0.00 C ATOM 140 CE LYS A 16 2.873 -8.474 -4.536 1.00 0.00 C ATOM 141 NZ LYS A 16 2.969 -9.330 -5.731 1.00 0.00 N ATOM 0 H LYS A 16 3.253 -5.308 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 16 6.054 -5.967 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.614 -5.624 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.194 -5.992 -3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.024 -8.091 -1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.307 -7.763 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.993 -8.189 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.387 -9.546 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.047 -8.809 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.651 -7.449 -4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.074 -9.291 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.743 -8.993 -6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.158 -10.311 -5.441 1.00 0.00 H new ATOM 142 N LEU A 17 5.203 -2.909 -2.024 1.00 0.00 N ATOM 143 CA LEU A 17 5.724 -1.548 -2.284 1.00 0.00 C ATOM 144 C LEU A 17 6.471 -0.870 -1.088 1.00 0.00 C ATOM 145 O LEU A 17 7.514 -0.275 -1.376 1.00 0.00 O ATOM 146 CB LEU A 17 4.664 -0.582 -2.899 1.00 0.00 C ATOM 147 CG LEU A 17 3.970 -0.886 -4.284 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.825 -1.934 -4.208 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.432 0.398 -4.970 1.00 0.00 C ATOM 0 H LEU A 17 4.184 -2.944 -2.036 1.00 0.00 H new ATOM 0 HA LEU A 17 6.489 -1.732 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.867 -0.477 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.142 0.393 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 17 4.771 -1.316 -4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.403 -2.084 -5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.221 -2.879 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.047 -1.575 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.964 0.135 -5.919 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.696 0.875 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.257 1.087 -5.151 1.00 0.00 H new ATOM 150 N LEU A 18 5.985 -0.928 0.187 1.00 0.00 N ATOM 151 CA LEU A 18 6.640 -0.245 1.356 1.00 0.00 C ATOM 152 C LEU A 18 8.091 -0.710 1.705 1.00 0.00 C ATOM 153 O LEU A 18 8.899 0.157 2.053 1.00 0.00 O ATOM 154 CB LEU A 18 5.703 -0.239 2.614 1.00 0.00 C ATOM 155 CG LEU A 18 4.448 0.722 2.585 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.284 0.224 3.475 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.750 2.213 2.895 1.00 0.00 C ATOM 0 H LEU A 18 5.140 -1.441 0.436 1.00 0.00 H new ATOM 0 HA LEU A 18 6.783 0.781 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.344 -1.256 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.307 0.023 3.482 1.00 0.00 H new ATOM 0 HG LEU A 18 4.137 0.682 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.452 0.926 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.957 -0.757 3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.622 0.152 4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.825 2.788 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.182 2.297 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.455 2.602 2.160 1.00 0.00 H new ATOM 158 N ARG A 19 8.411 -2.023 1.577 1.00 0.00 N ATOM 159 CA ARG A 19 9.815 -2.552 1.634 1.00 0.00 C ATOM 160 C ARG A 19 10.732 -2.092 0.444 1.00 0.00 C ATOM 161 O ARG A 19 11.909 -1.835 0.716 1.00 0.00 O ATOM 162 CB ARG A 19 9.848 -4.105 1.780 1.00 0.00 C ATOM 163 CG ARG A 19 9.445 -4.683 3.164 1.00 0.00 C ATOM 164 CD ARG A 19 9.481 -6.214 3.237 1.00 0.00 C ATOM 165 NE ARG A 19 9.077 -6.675 4.590 1.00 0.00 N ATOM 166 CZ ARG A 19 8.700 -7.933 4.932 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.624 -8.989 4.107 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.377 -8.139 6.195 1.00 0.00 N ATOM 0 H ARG A 19 7.711 -2.750 1.431 1.00 0.00 H new ATOM 0 HA ARG A 19 10.238 -2.103 2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.186 -4.532 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.857 -4.447 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.113 -4.278 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.439 -4.342 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.813 -6.636 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.485 -6.572 3.008 1.00 0.00 H new ATOM 0 HE ARG A 19 9.084 -5.978 5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.863 -8.884 3.121 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.328 -9.897 4.466 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.417 -7.370 6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.087 -9.067 6.502 1.00 0.00 H new ATOM 169 N LEU A 20 10.218 -1.964 -0.813 1.00 0.00 N ATOM 170 CA LEU A 20 10.947 -1.320 -1.952 1.00 0.00 C ATOM 171 C LEU A 20 11.190 0.220 -1.806 1.00 0.00 C ATOM 172 O LEU A 20 12.340 0.644 -1.957 1.00 0.00 O ATOM 173 CB LEU A 20 10.261 -1.683 -3.328 1.00 0.00 C ATOM 174 CG LEU A 20 10.618 -3.058 -3.997 1.00 0.00 C ATOM 175 CD1 LEU A 20 9.473 -3.551 -4.916 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.953 -3.028 -4.793 1.00 0.00 C ATOM 0 H LEU A 20 9.290 -2.302 -1.067 1.00 0.00 H new ATOM 0 HA LEU A 20 11.951 -1.744 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.182 -1.656 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.504 -0.894 -4.039 1.00 0.00 H new ATOM 0 HG LEU A 20 10.749 -3.758 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.751 -4.505 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.564 -3.677 -4.328 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.297 -2.818 -5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.139 -4.010 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.886 -2.285 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.771 -2.768 -4.121 1.00 0.00 H new ATOM 177 N HIS A 21 10.121 1.018 -1.559 1.00 0.00 N ATOM 178 CA HIS A 21 10.133 2.497 -1.630 1.00 0.00 C ATOM 179 C HIS A 21 9.218 2.941 -0.461 1.00 0.00 C ATOM 180 O HIS A 21 7.998 2.738 -0.515 1.00 0.00 O ATOM 181 CB HIS A 21 9.611 2.971 -3.020 1.00 0.00 C ATOM 182 CG HIS A 21 10.636 2.894 -4.145 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.621 3.841 -4.371 1.00 0.00 N ATOM 184 CD2 HIS A 21 10.696 1.885 -5.119 1.00 0.00 C ATOM 185 CE1 HIS A 21 12.208 3.307 -5.487 1.00 0.00 C ATOM 186 NE2 HIS A 21 11.726 2.136 -6.009 1.00 0.00 N ATOM 0 H HIS A 21 9.209 0.641 -1.300 1.00 0.00 H new ATOM 0 HA HIS A 21 11.128 2.932 -1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.746 2.367 -3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.266 4.001 -2.931 1.00 0.00 H new ATOM 0 HD2 HIS A 21 10.033 1.034 -5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 21 13.045 3.806 -5.952 1.00 0.00 H new ATOM 0 HE2 HIS A 21 12.037 1.602 -6.821 1.00 0.00 H new ATOM 187 N ALA A 22 9.842 3.491 0.601 1.00 0.00 N ATOM 188 CA ALA A 22 9.135 3.930 1.837 1.00 0.00 C ATOM 189 C ALA A 22 8.375 5.288 1.762 1.00 0.00 C ATOM 190 O ALA A 22 7.247 5.325 2.266 1.00 0.00 O ATOM 191 CB ALA A 22 10.127 3.860 3.007 1.00 0.00 C ATOM 0 H ALA A 22 10.850 3.646 0.633 1.00 0.00 H new ATOM 0 HA ALA A 22 8.308 3.236 1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.631 4.177 3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.482 2.836 3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.973 4.517 2.806 1.00 0.00 H new ATOM 192 N GLY A 23 8.962 6.354 1.168 1.00 0.00 N ATOM 193 CA GLY A 23 8.315 7.674 1.057 1.00 0.00 C ATOM 194 C GLY A 23 9.293 8.705 0.493 1.00 0.00 C ATOM 195 O GLY A 23 10.002 9.377 1.239 1.00 0.00 O ATOM 0 H GLY A 23 9.894 6.319 0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.440 7.603 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.963 7.996 2.037 1.00 0.00 H new HETATM 196 N NH2 A 24 9.354 8.854 -0.822 1.00 0.00 N TER 197 NH2 A 24