USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 218 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc=-0.000138 X(o=-0.00014,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0392 (180deg=-0.222) USER MOD Single : A 24 SER OG : rot 180:sc= -2.07! USER MOD Single : A 25 THR OG1 : rot -85:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.658 -11.902 -5.866 1.00 0.00 N ATOM 2 CA GLY A 1 -26.657 -10.430 -6.042 1.00 0.00 C ATOM 3 C GLY A 1 -25.621 -9.980 -7.045 1.00 0.00 C ATOM 4 O GLY A 1 -25.872 -9.970 -8.253 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.383 -12.168 -5.170 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.867 -12.360 -6.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.724 -12.212 -5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.644 -10.103 -6.369 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.465 -9.950 -5.082 1.00 0.00 H new ATOM 8 N TYR A 2 -24.451 -9.608 -6.547 1.00 0.00 N ATOM 9 CA TYR A 2 -23.365 -9.154 -7.404 1.00 0.00 C ATOM 10 C TYR A 2 -22.443 -10.312 -7.763 1.00 0.00 C ATOM 11 O TYR A 2 -21.823 -10.915 -6.886 1.00 0.00 O ATOM 12 CB TYR A 2 -22.559 -8.037 -6.722 1.00 0.00 C ATOM 13 CG TYR A 2 -21.313 -7.628 -7.483 1.00 0.00 C ATOM 14 CD1 TYR A 2 -21.392 -7.120 -8.776 1.00 0.00 C ATOM 15 CD2 TYR A 2 -20.053 -7.758 -6.908 1.00 0.00 C ATOM 16 CE1 TYR A 2 -20.255 -6.754 -9.469 1.00 0.00 C ATOM 17 CE2 TYR A 2 -18.913 -7.392 -7.596 1.00 0.00 C ATOM 18 CZ TYR A 2 -19.020 -6.893 -8.875 1.00 0.00 C ATOM 19 OH TYR A 2 -17.886 -6.532 -9.563 1.00 0.00 O ATOM 0 H TYR A 2 -24.229 -9.612 -5.552 1.00 0.00 H new ATOM 0 HA TYR A 2 -23.806 -8.757 -8.319 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -23.200 -7.164 -6.597 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -22.272 -8.367 -5.724 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -22.358 -7.010 -9.245 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -19.965 -8.152 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -20.334 -6.361 -10.472 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -17.943 -7.497 -7.133 1.00 0.00 H new ATOM 0 HH TYR A 2 -17.098 -6.692 -9.002 1.00 0.00 H new ATOM 29 N ILE A 3 -22.344 -10.605 -9.053 1.00 0.00 N ATOM 30 CA ILE A 3 -21.485 -11.675 -9.528 1.00 0.00 C ATOM 31 C ILE A 3 -20.120 -11.112 -9.917 1.00 0.00 C ATOM 32 O ILE A 3 -20.000 -10.404 -10.920 1.00 0.00 O ATOM 33 CB ILE A 3 -22.108 -12.405 -10.744 1.00 0.00 C ATOM 34 CG1 ILE A 3 -23.473 -12.990 -10.384 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.182 -13.499 -11.247 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.406 -14.149 -9.413 1.00 0.00 C ATOM 0 H ILE A 3 -22.851 -10.113 -9.789 1.00 0.00 H new ATOM 0 HA ILE A 3 -21.372 -12.396 -8.718 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.245 -11.674 -11.541 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -24.093 -12.203 -9.953 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -23.968 -13.322 -11.297 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.639 -13.999 -12.101 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.231 -13.060 -11.550 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.010 -14.224 -10.452 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.414 -14.509 -9.207 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -22.814 -14.955 -9.848 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -22.941 -13.819 -8.484 1.00 0.00 H new ATOM 48 N PRO A 4 -19.071 -11.399 -9.120 1.00 0.00 N ATOM 49 CA PRO A 4 -17.714 -10.900 -9.391 1.00 0.00 C ATOM 50 C PRO A 4 -17.125 -11.467 -10.686 1.00 0.00 C ATOM 51 O PRO A 4 -17.794 -12.195 -11.423 1.00 0.00 O ATOM 52 CB PRO A 4 -16.896 -11.373 -8.183 1.00 0.00 C ATOM 53 CG PRO A 4 -17.680 -12.502 -7.594 1.00 0.00 C ATOM 54 CD PRO A 4 -19.128 -12.211 -7.886 1.00 0.00 C ATOM 0 HA PRO A 4 -17.709 -9.818 -9.525 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.901 -11.700 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.761 -10.569 -7.460 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.379 -13.454 -8.032 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -17.508 -12.576 -6.520 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.700 -13.127 -8.034 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.602 -11.667 -7.069 1.00 0.00 H new ATOM 62 N ARG A 5 -15.868 -11.136 -10.959 1.00 0.00 N ATOM 63 CA ARG A 5 -15.200 -11.620 -12.161 1.00 0.00 C ATOM 64 C ARG A 5 -14.631 -13.010 -11.922 1.00 0.00 C ATOM 65 O ARG A 5 -13.990 -13.265 -10.901 1.00 0.00 O ATOM 66 CB ARG A 5 -14.093 -10.654 -12.596 1.00 0.00 C ATOM 67 CG ARG A 5 -13.374 -11.080 -13.863 1.00 0.00 C ATOM 68 CD ARG A 5 -12.466 -9.982 -14.386 1.00 0.00 C ATOM 69 NE ARG A 5 -11.632 -10.451 -15.489 1.00 0.00 N ATOM 70 CZ ARG A 5 -10.962 -9.649 -16.314 1.00 0.00 C ATOM 71 NH1 ARG A 5 -11.138 -8.331 -16.245 1.00 0.00 N ATOM 72 NH2 ARG A 5 -10.126 -10.167 -17.207 1.00 0.00 N ATOM 0 H ARG A 5 -15.293 -10.537 -10.367 1.00 0.00 H new ATOM 0 HA ARG A 5 -15.935 -11.676 -12.964 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.525 -9.665 -12.749 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.366 -10.562 -11.789 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.786 -11.976 -13.664 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.106 -11.342 -14.627 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.070 -9.138 -14.720 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.831 -9.619 -13.578 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.558 -11.457 -15.637 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.785 -7.938 -15.561 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.626 -7.714 -16.876 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.998 -11.178 -17.260 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.612 -9.554 -17.840 1.00 0.00 H new ATOM 86 N ALA A 6 -14.879 -13.910 -12.861 1.00 0.00 N ATOM 87 CA ALA A 6 -14.400 -15.271 -12.738 1.00 0.00 C ATOM 88 C ALA A 6 -13.127 -15.494 -13.524 1.00 0.00 C ATOM 89 O ALA A 6 -13.108 -15.335 -14.744 1.00 0.00 O ATOM 90 CB ALA A 6 -15.454 -16.249 -13.222 1.00 0.00 C ATOM 0 H ALA A 6 -15.408 -13.720 -13.712 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.190 -15.440 -11.682 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.078 -17.267 -13.123 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -16.358 -16.136 -12.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.684 -16.047 -14.268 1.00 0.00 H new ATOM 96 N PRO A 7 -12.056 -15.920 -12.848 1.00 0.00 N ATOM 97 CA PRO A 7 -10.789 -16.229 -13.484 1.00 0.00 C ATOM 98 C PRO A 7 -10.800 -17.681 -13.949 1.00 0.00 C ATOM 99 O PRO A 7 -9.896 -18.460 -13.649 1.00 0.00 O ATOM 100 CB PRO A 7 -9.770 -16.013 -12.363 1.00 0.00 C ATOM 101 CG PRO A 7 -10.539 -16.069 -11.073 1.00 0.00 C ATOM 102 CD PRO A 7 -12.004 -16.189 -11.408 1.00 0.00 C ATOM 0 HA PRO A 7 -10.571 -15.622 -14.363 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.997 -16.781 -12.388 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.268 -15.052 -12.474 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.215 -16.919 -10.473 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.356 -15.172 -10.481 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.388 -17.181 -11.172 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.603 -15.473 -10.845 1.00 0.00 H new ATOM 110 N ARG A 8 -11.874 -18.040 -14.639 1.00 0.00 N ATOM 111 CA ARG A 8 -12.072 -19.392 -15.103 1.00 0.00 C ATOM 112 C ARG A 8 -11.430 -19.671 -16.434 1.00 0.00 C ATOM 113 O ARG A 8 -12.087 -19.906 -17.449 1.00 0.00 O ATOM 114 CB ARG A 8 -13.537 -19.722 -15.131 1.00 0.00 C ATOM 115 CG ARG A 8 -14.406 -18.730 -15.886 1.00 0.00 C ATOM 116 CD ARG A 8 -15.852 -19.192 -15.891 1.00 0.00 C ATOM 117 NE ARG A 8 -16.718 -18.324 -16.687 1.00 0.00 N ATOM 118 CZ ARG A 8 -18.027 -18.544 -16.864 1.00 0.00 C ATOM 119 NH1 ARG A 8 -18.609 -19.589 -16.276 1.00 0.00 N ATOM 120 NH2 ARG A 8 -18.753 -17.712 -17.607 1.00 0.00 N ATOM 0 H ARG A 8 -12.627 -17.398 -14.889 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.568 -20.044 -14.389 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.663 -20.707 -15.580 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.898 -19.790 -14.105 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.333 -17.746 -15.422 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -14.047 -18.627 -16.910 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.903 -20.208 -16.283 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.222 -19.227 -14.866 1.00 0.00 H new ATOM 0 HE ARG A 8 -16.302 -17.506 -17.132 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -18.058 -20.219 -15.693 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -19.606 -19.759 -16.409 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -18.313 -16.903 -18.045 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -19.750 -17.884 -17.739 1.00 0.00 H new ATOM 134 N ASP A 9 -10.135 -19.677 -16.386 1.00 0.00 N ATOM 135 CA ASP A 9 -9.316 -19.966 -17.538 1.00 0.00 C ATOM 136 C ASP A 9 -9.081 -21.470 -17.624 1.00 0.00 C ATOM 137 O ASP A 9 -9.767 -22.167 -18.370 1.00 0.00 O ATOM 138 CB ASP A 9 -8.013 -19.153 -17.472 1.00 0.00 C ATOM 139 CG ASP A 9 -7.355 -19.116 -16.102 1.00 0.00 C ATOM 140 OD1 ASP A 9 -6.788 -20.136 -15.672 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.400 -18.051 -15.463 1.00 0.00 O ATOM 0 H ASP A 9 -9.603 -19.480 -15.538 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.823 -19.666 -18.455 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.305 -19.569 -18.189 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.222 -18.131 -17.787 1.00 0.00 H new ATOM 146 N GLY A 10 -8.169 -21.977 -16.818 1.00 0.00 N ATOM 147 CA GLY A 10 -7.919 -23.402 -16.779 1.00 0.00 C ATOM 148 C GLY A 10 -8.550 -23.998 -15.541 1.00 0.00 C ATOM 149 O GLY A 10 -8.194 -25.088 -15.091 1.00 0.00 O ATOM 0 H GLY A 10 -7.591 -21.425 -16.184 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.327 -23.877 -17.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.846 -23.593 -16.779 1.00 0.00 H new ATOM 153 N GLN A 11 -9.502 -23.247 -15.002 1.00 0.00 N ATOM 154 CA GLN A 11 -10.238 -23.600 -13.824 1.00 0.00 C ATOM 155 C GLN A 11 -11.705 -23.310 -14.086 1.00 0.00 C ATOM 156 O GLN A 11 -12.117 -22.159 -14.136 1.00 0.00 O ATOM 157 CB GLN A 11 -9.745 -22.772 -12.641 1.00 0.00 C ATOM 158 CG GLN A 11 -8.329 -23.097 -12.202 1.00 0.00 C ATOM 159 CD GLN A 11 -7.866 -22.225 -11.052 1.00 0.00 C ATOM 160 OE1 GLN A 11 -7.847 -20.994 -11.157 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.493 -22.853 -9.948 1.00 0.00 N ATOM 0 H GLN A 11 -9.782 -22.349 -15.396 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.098 -24.655 -13.588 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.799 -21.716 -12.904 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.419 -22.925 -11.798 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.275 -24.144 -11.905 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.652 -22.970 -13.046 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.525 -23.872 -9.905 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.174 -22.318 -9.140 1.00 0.00 H new ATOM 170 N ALA A 12 -12.461 -24.361 -14.270 1.00 0.00 N ATOM 171 CA ALA A 12 -13.887 -24.264 -14.555 1.00 0.00 C ATOM 172 C ALA A 12 -14.670 -23.773 -13.350 1.00 0.00 C ATOM 173 O ALA A 12 -14.927 -24.533 -12.418 1.00 0.00 O ATOM 174 CB ALA A 12 -14.401 -25.618 -14.988 1.00 0.00 C ATOM 0 H ALA A 12 -12.112 -25.318 -14.228 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.027 -23.537 -15.355 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.468 -25.551 -15.202 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.870 -25.939 -15.884 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.236 -26.342 -14.190 1.00 0.00 H new ATOM 180 N TYR A 13 -15.048 -22.503 -13.370 1.00 0.00 N ATOM 181 CA TYR A 13 -15.799 -21.926 -12.267 1.00 0.00 C ATOM 182 C TYR A 13 -17.276 -21.752 -12.611 1.00 0.00 C ATOM 183 O TYR A 13 -17.633 -21.224 -13.668 1.00 0.00 O ATOM 184 CB TYR A 13 -15.204 -20.579 -11.823 1.00 0.00 C ATOM 185 CG TYR A 13 -14.011 -20.698 -10.902 1.00 0.00 C ATOM 186 CD1 TYR A 13 -12.920 -21.492 -11.215 1.00 0.00 C ATOM 187 CD2 TYR A 13 -13.977 -19.984 -9.717 1.00 0.00 C ATOM 188 CE1 TYR A 13 -11.829 -21.559 -10.371 1.00 0.00 C ATOM 189 CE2 TYR A 13 -12.898 -20.052 -8.865 1.00 0.00 C ATOM 190 CZ TYR A 13 -11.823 -20.838 -9.198 1.00 0.00 C ATOM 191 OH TYR A 13 -10.732 -20.895 -8.365 1.00 0.00 O ATOM 0 H TYR A 13 -14.848 -21.857 -14.133 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.723 -22.631 -11.440 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -14.910 -20.016 -12.709 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -15.979 -20.001 -11.321 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.923 -22.066 -12.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.817 -19.358 -9.454 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.982 -22.176 -10.631 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.897 -19.491 -7.942 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.889 -20.328 -7.581 1.00 0.00 H new ATOM 201 N VAL A 14 -18.116 -22.181 -11.680 1.00 0.00 N ATOM 202 CA VAL A 14 -19.565 -22.074 -11.796 1.00 0.00 C ATOM 203 C VAL A 14 -20.074 -21.156 -10.691 1.00 0.00 C ATOM 204 O VAL A 14 -19.433 -21.035 -9.651 1.00 0.00 O ATOM 205 CB VAL A 14 -20.235 -23.474 -11.720 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.473 -24.389 -10.774 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.692 -23.403 -11.292 1.00 0.00 C ATOM 0 H VAL A 14 -17.808 -22.619 -10.812 1.00 0.00 H new ATOM 0 HA VAL A 14 -19.825 -21.651 -12.766 1.00 0.00 H new ATOM 0 HB VAL A 14 -20.204 -23.883 -12.730 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.961 -25.363 -10.738 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.450 -24.509 -11.130 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.461 -23.952 -9.776 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -22.110 -24.409 -11.256 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -21.759 -22.946 -10.305 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -22.253 -22.803 -12.008 1.00 0.00 H new ATOM 217 N ARG A 15 -21.199 -20.495 -10.909 1.00 0.00 N ATOM 218 CA ARG A 15 -21.726 -19.592 -9.892 1.00 0.00 C ATOM 219 C ARG A 15 -22.580 -20.338 -8.884 1.00 0.00 C ATOM 220 O ARG A 15 -23.633 -20.893 -9.211 1.00 0.00 O ATOM 221 CB ARG A 15 -22.500 -18.410 -10.495 1.00 0.00 C ATOM 222 CG ARG A 15 -23.588 -18.801 -11.475 1.00 0.00 C ATOM 223 CD ARG A 15 -24.253 -17.570 -12.077 1.00 0.00 C ATOM 224 NE ARG A 15 -25.356 -17.913 -12.973 1.00 0.00 N ATOM 225 CZ ARG A 15 -25.203 -18.550 -14.135 1.00 0.00 C ATOM 226 NH1 ARG A 15 -23.984 -18.857 -14.563 1.00 0.00 N ATOM 227 NH2 ARG A 15 -26.259 -18.869 -14.863 1.00 0.00 N ATOM 0 H ARG A 15 -21.757 -20.562 -11.760 1.00 0.00 H new ATOM 0 HA ARG A 15 -20.864 -19.175 -9.372 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.949 -17.836 -9.685 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -21.794 -17.751 -11.000 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -23.163 -19.414 -12.270 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -24.336 -19.411 -10.968 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.625 -16.933 -11.275 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -23.510 -16.991 -12.625 1.00 0.00 H new ATOM 0 HE ARG A 15 -26.300 -17.649 -12.692 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -23.169 -18.606 -14.004 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -23.863 -19.344 -15.451 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.195 -18.628 -14.537 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -26.138 -19.356 -15.751 1.00 0.00 H new ATOM 241 N LYS A 16 -22.109 -20.338 -7.652 1.00 0.00 N ATOM 242 CA LYS A 16 -22.795 -20.995 -6.560 1.00 0.00 C ATOM 243 C LYS A 16 -23.489 -19.947 -5.712 1.00 0.00 C ATOM 244 O LYS A 16 -22.919 -19.445 -4.744 1.00 0.00 O ATOM 245 CB LYS A 16 -21.801 -21.808 -5.717 1.00 0.00 C ATOM 246 CG LYS A 16 -22.465 -22.677 -4.656 1.00 0.00 C ATOM 247 CD LYS A 16 -21.464 -23.580 -3.952 1.00 0.00 C ATOM 248 CE LYS A 16 -20.848 -24.599 -4.905 1.00 0.00 C ATOM 249 NZ LYS A 16 -21.871 -25.493 -5.510 1.00 0.00 N ATOM 0 H LYS A 16 -21.238 -19.881 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 16 -23.539 -21.686 -6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.212 -22.444 -6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -21.106 -21.124 -5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -22.958 -22.040 -3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -23.240 -23.287 -5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -20.674 -22.972 -3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -21.959 -24.102 -3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -20.312 -24.076 -5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -20.115 -25.200 -4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -21.400 -26.298 -5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -22.509 -25.843 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -22.420 -24.964 -6.217 1.00 0.00 H new ATOM 263 N ASP A 17 -24.709 -19.597 -6.122 1.00 0.00 N ATOM 264 CA ASP A 17 -25.522 -18.571 -5.445 1.00 0.00 C ATOM 265 C ASP A 17 -24.972 -17.186 -5.667 1.00 0.00 C ATOM 266 O ASP A 17 -25.539 -16.186 -5.222 1.00 0.00 O ATOM 267 CB ASP A 17 -25.618 -18.832 -3.956 1.00 0.00 C ATOM 268 CG ASP A 17 -26.964 -19.374 -3.541 1.00 0.00 C ATOM 269 OD1 ASP A 17 -27.788 -19.672 -4.429 1.00 0.00 O ATOM 270 OD2 ASP A 17 -27.195 -19.512 -2.325 1.00 0.00 O ATOM 0 H ASP A 17 -25.167 -20.014 -6.933 1.00 0.00 H new ATOM 0 HA ASP A 17 -26.518 -18.630 -5.884 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -24.842 -19.540 -3.665 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -25.423 -17.905 -3.416 1.00 0.00 H new ATOM 275 N GLY A 18 -23.868 -17.150 -6.348 1.00 0.00 N ATOM 276 CA GLY A 18 -23.214 -15.916 -6.640 1.00 0.00 C ATOM 277 C GLY A 18 -21.711 -15.989 -6.496 1.00 0.00 C ATOM 278 O GLY A 18 -21.010 -15.049 -6.866 1.00 0.00 O ATOM 0 H GLY A 18 -23.397 -17.976 -6.716 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -23.461 -15.614 -7.658 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -23.599 -15.142 -5.976 1.00 0.00 H new ATOM 282 N GLU A 19 -21.202 -17.088 -5.947 1.00 0.00 N ATOM 283 CA GLU A 19 -19.761 -17.227 -5.756 1.00 0.00 C ATOM 284 C GLU A 19 -19.137 -18.046 -6.871 1.00 0.00 C ATOM 285 O GLU A 19 -19.684 -19.069 -7.277 1.00 0.00 O ATOM 286 CB GLU A 19 -19.463 -17.929 -4.434 1.00 0.00 C ATOM 287 CG GLU A 19 -20.346 -17.485 -3.289 1.00 0.00 C ATOM 288 CD GLU A 19 -20.136 -18.316 -2.043 1.00 0.00 C ATOM 289 OE1 GLU A 19 -19.134 -19.055 -1.976 1.00 0.00 O ATOM 290 OE2 GLU A 19 -20.969 -18.224 -1.124 1.00 0.00 O ATOM 0 H GLU A 19 -21.755 -17.884 -5.631 1.00 0.00 H new ATOM 0 HA GLU A 19 -19.338 -16.222 -5.757 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -19.577 -19.004 -4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.421 -17.751 -4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.144 -16.438 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -21.391 -17.549 -3.593 1.00 0.00 H new ATOM 297 N TRP A 20 -17.970 -17.633 -7.332 1.00 0.00 N ATOM 298 CA TRP A 20 -17.274 -18.394 -8.356 1.00 0.00 C ATOM 299 C TRP A 20 -16.420 -19.412 -7.691 1.00 0.00 C ATOM 300 O TRP A 20 -15.590 -19.113 -6.832 1.00 0.00 O ATOM 301 CB TRP A 20 -16.448 -17.521 -9.305 1.00 0.00 C ATOM 302 CG TRP A 20 -17.265 -16.714 -10.264 1.00 0.00 C ATOM 303 CD1 TRP A 20 -17.384 -15.357 -10.319 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.077 -17.229 -11.315 1.00 0.00 C ATOM 305 NE1 TRP A 20 -18.199 -15.000 -11.367 1.00 0.00 N ATOM 306 CE2 TRP A 20 -18.646 -16.134 -11.988 1.00 0.00 C ATOM 307 CE3 TRP A 20 -18.372 -18.513 -11.754 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -19.494 -16.291 -13.083 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.210 -18.676 -12.834 1.00 0.00 C ATOM 310 CH2 TRP A 20 -19.766 -17.570 -13.493 1.00 0.00 C ATOM 0 H TRP A 20 -17.490 -16.789 -7.020 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.023 -18.876 -8.984 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -15.830 -16.845 -8.714 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -15.770 -18.160 -9.871 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -16.908 -14.665 -9.640 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -18.432 -14.045 -11.638 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -17.950 -19.372 -11.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -19.920 -15.437 -13.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.443 -19.672 -13.180 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -20.420 -17.729 -14.338 1.00 0.00 H new ATOM 321 N VAL A 21 -16.694 -20.627 -8.062 1.00 0.00 N ATOM 322 CA VAL A 21 -16.044 -21.760 -7.498 1.00 0.00 C ATOM 323 C VAL A 21 -15.579 -22.728 -8.575 1.00 0.00 C ATOM 324 O VAL A 21 -16.218 -22.857 -9.616 1.00 0.00 O ATOM 325 CB VAL A 21 -17.049 -22.456 -6.597 1.00 0.00 C ATOM 326 CG1 VAL A 21 -17.313 -21.653 -5.342 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.342 -22.687 -7.356 1.00 0.00 C ATOM 0 H VAL A 21 -17.386 -20.857 -8.775 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.163 -21.437 -6.944 1.00 0.00 H new ATOM 0 HB VAL A 21 -16.630 -23.416 -6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -18.037 -22.179 -4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -16.382 -21.526 -4.789 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -17.711 -20.675 -5.613 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.061 -23.187 -6.707 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.750 -21.729 -7.680 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.146 -23.311 -8.228 1.00 0.00 H new ATOM 337 N LEU A 22 -14.486 -23.421 -8.311 1.00 0.00 N ATOM 338 CA LEU A 22 -13.957 -24.389 -9.245 1.00 0.00 C ATOM 339 C LEU A 22 -14.778 -25.667 -9.132 1.00 0.00 C ATOM 340 O LEU A 22 -15.299 -25.964 -8.058 1.00 0.00 O ATOM 341 CB LEU A 22 -12.476 -24.633 -8.940 1.00 0.00 C ATOM 342 CG LEU A 22 -11.748 -25.551 -9.909 1.00 0.00 C ATOM 343 CD1 LEU A 22 -12.122 -25.249 -11.339 1.00 0.00 C ATOM 344 CD2 LEU A 22 -10.250 -25.424 -9.734 1.00 0.00 C ATOM 0 H LEU A 22 -13.947 -23.328 -7.450 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.026 -24.023 -10.269 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.964 -23.671 -8.924 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.394 -25.054 -7.938 1.00 0.00 H new ATOM 0 HG LEU A 22 -12.051 -26.574 -9.684 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.584 -25.923 -12.006 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.195 -25.387 -11.471 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.857 -24.218 -11.574 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.744 -26.088 -10.435 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.947 -24.395 -9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.978 -25.698 -8.715 1.00 0.00 H new ATOM 356 N LEU A 23 -14.945 -26.408 -10.222 1.00 0.00 N ATOM 357 CA LEU A 23 -15.769 -27.605 -10.157 1.00 0.00 C ATOM 358 C LEU A 23 -14.989 -28.815 -9.657 1.00 0.00 C ATOM 359 O LEU A 23 -15.553 -29.700 -9.019 1.00 0.00 O ATOM 360 CB LEU A 23 -16.375 -27.889 -11.528 1.00 0.00 C ATOM 361 CG LEU A 23 -15.539 -28.800 -12.419 1.00 0.00 C ATOM 362 CD1 LEU A 23 -15.888 -30.254 -12.194 1.00 0.00 C ATOM 363 CD2 LEU A 23 -15.705 -28.438 -13.879 1.00 0.00 C ATOM 0 H LEU A 23 -14.534 -26.209 -11.134 1.00 0.00 H new ATOM 0 HA LEU A 23 -16.566 -27.421 -9.437 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.357 -28.341 -11.389 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.530 -26.942 -12.044 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.494 -28.654 -12.147 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -15.276 -30.880 -12.843 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -15.699 -30.517 -11.153 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -16.941 -30.415 -12.423 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -15.097 -29.105 -14.491 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -16.753 -28.540 -14.162 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.385 -27.408 -14.037 1.00 0.00 H new ATOM 375 N SER A 24 -13.699 -28.853 -9.967 1.00 0.00 N ATOM 376 CA SER A 24 -12.825 -29.964 -9.560 1.00 0.00 C ATOM 377 C SER A 24 -12.996 -30.278 -8.095 1.00 0.00 C ATOM 378 O SER A 24 -13.019 -31.436 -7.680 1.00 0.00 O ATOM 379 CB SER A 24 -11.372 -29.594 -9.787 1.00 0.00 C ATOM 380 OG SER A 24 -11.076 -28.342 -9.202 1.00 0.00 O ATOM 0 H SER A 24 -13.225 -28.125 -10.502 1.00 0.00 H new ATOM 0 HA SER A 24 -13.100 -30.832 -10.158 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.726 -30.361 -9.361 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.164 -29.559 -10.856 1.00 0.00 H new ATOM 0 HG SER A 24 -10.134 -28.123 -9.358 1.00 0.00 H new ATOM 386 N THR A 25 -13.082 -29.217 -7.336 1.00 0.00 N ATOM 387 CA THR A 25 -13.224 -29.284 -5.901 1.00 0.00 C ATOM 388 C THR A 25 -14.393 -30.173 -5.463 1.00 0.00 C ATOM 389 O THR A 25 -14.318 -30.864 -4.442 1.00 0.00 O ATOM 390 CB THR A 25 -13.421 -27.872 -5.367 1.00 0.00 C ATOM 391 OG1 THR A 25 -14.622 -27.299 -5.871 1.00 0.00 O ATOM 392 CG2 THR A 25 -12.277 -26.946 -5.726 1.00 0.00 C ATOM 0 H THR A 25 -13.055 -28.265 -7.702 1.00 0.00 H new ATOM 0 HA THR A 25 -12.318 -29.733 -5.493 1.00 0.00 H new ATOM 0 HB THR A 25 -13.468 -27.972 -4.283 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.449 -26.895 -6.747 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.471 -25.953 -5.320 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.349 -27.335 -5.307 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.187 -26.883 -6.810 1.00 0.00 H new ATOM 400 N PHE A 26 -15.464 -30.136 -6.241 1.00 0.00 N ATOM 401 CA PHE A 26 -16.674 -30.910 -5.964 1.00 0.00 C ATOM 402 C PHE A 26 -16.374 -32.400 -5.897 1.00 0.00 C ATOM 403 O PHE A 26 -16.618 -33.051 -4.882 1.00 0.00 O ATOM 404 CB PHE A 26 -17.724 -30.686 -7.061 1.00 0.00 C ATOM 405 CG PHE A 26 -18.161 -29.253 -7.267 1.00 0.00 C ATOM 406 CD1 PHE A 26 -17.771 -28.243 -6.400 1.00 0.00 C ATOM 407 CD2 PHE A 26 -18.986 -28.925 -8.334 1.00 0.00 C ATOM 408 CE1 PHE A 26 -18.190 -26.940 -6.596 1.00 0.00 C ATOM 409 CE2 PHE A 26 -19.410 -27.624 -8.532 1.00 0.00 C ATOM 410 CZ PHE A 26 -19.012 -26.631 -7.663 1.00 0.00 C ATOM 0 H PHE A 26 -15.523 -29.568 -7.086 1.00 0.00 H new ATOM 0 HA PHE A 26 -17.055 -30.569 -5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.325 -31.064 -8.002 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -18.604 -31.284 -6.824 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -17.132 -28.477 -5.561 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -19.301 -29.698 -9.020 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -17.875 -26.163 -5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -20.052 -27.386 -9.367 1.00 0.00 H new ATOM 0 HZ PHE A 26 -19.342 -25.614 -7.816 1.00 0.00 H new ATOM 420 N LEU A 27 -15.862 -32.935 -6.993 1.00 0.00 N ATOM 421 CA LEU A 27 -15.546 -34.352 -7.078 1.00 0.00 C ATOM 422 C LEU A 27 -14.111 -34.557 -7.543 1.00 0.00 C ATOM 423 O LEU A 27 -13.330 -35.166 -6.793 1.00 0.00 O ATOM 424 CB LEU A 27 -16.504 -35.036 -8.055 1.00 0.00 C ATOM 425 CG LEU A 27 -16.415 -36.564 -8.111 1.00 0.00 C ATOM 426 CD1 LEU A 27 -16.900 -37.175 -6.812 1.00 0.00 C ATOM 427 CD2 LEU A 27 -17.218 -37.096 -9.282 1.00 0.00 C ATOM 428 OXT LEU A 27 -13.780 -34.113 -8.658 1.00 0.00 O ATOM 0 H LEU A 27 -15.655 -32.407 -7.841 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.657 -34.791 -6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -17.524 -34.759 -7.789 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -16.317 -34.642 -9.054 1.00 0.00 H new ATOM 0 HG LEU A 27 -15.371 -36.844 -8.251 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.829 -38.261 -6.872 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -16.283 -36.816 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.937 -36.888 -6.640 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.145 -38.183 -9.309 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -18.262 -36.805 -9.169 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.824 -36.683 -10.211 1.00 0.00 H new TER 440 LEU A 27