USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 GLU N :NH3+ -147:sc= -0.0734 (180deg=-0.564) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -55:sc= -0.809! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -56:sc= 1.16 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.067 10.502 -2.506 1.00 0.00 N ATOM 2 CA GLU A 1 -18.218 10.695 -1.295 1.00 0.00 C ATOM 3 C GLU A 1 -16.908 9.920 -1.463 1.00 0.00 C ATOM 4 O GLU A 1 -15.833 10.482 -1.402 1.00 0.00 O ATOM 5 CB GLU A 1 -18.961 10.180 -0.061 1.00 0.00 C ATOM 6 CG GLU A 1 -20.198 11.047 0.190 1.00 0.00 C ATOM 7 CD GLU A 1 -19.961 11.938 1.409 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.864 11.902 1.941 1.00 0.00 O ATOM 9 OE2 GLU A 1 -20.882 12.643 1.792 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.621 11.364 -2.683 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.460 10.306 -3.328 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.713 9.701 -2.353 1.00 0.00 H new ATOM 0 HA GLU A 1 -18.000 11.756 -1.170 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.256 9.141 -0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.304 10.205 0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.408 11.661 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.071 10.415 0.353 1.00 0.00 H new ATOM 18 N ASN A 2 -16.991 8.635 -1.673 1.00 0.00 N ATOM 19 CA ASN A 2 -15.749 7.827 -1.842 1.00 0.00 C ATOM 20 C ASN A 2 -15.541 7.516 -3.326 1.00 0.00 C ATOM 21 O ASN A 2 -16.386 7.795 -4.153 1.00 0.00 O ATOM 22 CB ASN A 2 -15.879 6.518 -1.060 1.00 0.00 C ATOM 23 CG ASN A 2 -14.699 6.378 -0.096 1.00 0.00 C ATOM 24 OD1 ASN A 2 -14.556 7.154 0.826 1.00 0.00 O ATOM 25 ND2 ASN A 2 -13.841 5.411 -0.273 1.00 0.00 N ATOM 0 H ASN A 2 -17.863 8.110 -1.735 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.896 8.391 -1.465 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -16.818 6.505 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -15.903 5.672 -1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.051 5.308 0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -13.961 4.758 -1.048 1.00 0.00 H new ATOM 32 N PHE A 3 -14.424 6.936 -3.669 1.00 0.00 N ATOM 33 CA PHE A 3 -14.162 6.607 -5.098 1.00 0.00 C ATOM 34 C PHE A 3 -14.734 5.223 -5.414 1.00 0.00 C ATOM 35 O PHE A 3 -15.756 5.094 -6.056 1.00 0.00 O ATOM 36 CB PHE A 3 -12.654 6.604 -5.353 1.00 0.00 C ATOM 37 CG PHE A 3 -12.352 7.401 -6.598 1.00 0.00 C ATOM 38 CD1 PHE A 3 -12.898 8.680 -6.763 1.00 0.00 C ATOM 39 CD2 PHE A 3 -11.524 6.862 -7.591 1.00 0.00 C ATOM 40 CE1 PHE A 3 -12.618 9.418 -7.919 1.00 0.00 C ATOM 41 CE2 PHE A 3 -11.244 7.599 -8.748 1.00 0.00 C ATOM 42 CZ PHE A 3 -11.790 8.877 -8.911 1.00 0.00 C ATOM 0 H PHE A 3 -13.681 6.676 -3.021 1.00 0.00 H new ATOM 0 HA PHE A 3 -14.637 7.353 -5.736 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -12.129 7.032 -4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -12.296 5.581 -5.468 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.536 9.097 -5.998 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -11.101 5.876 -7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -13.040 10.404 -8.046 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.607 7.182 -9.514 1.00 0.00 H new ATOM 0 HZ PHE A 3 -11.573 9.447 -9.802 1.00 0.00 H new ATOM 52 N SER A 4 -14.079 4.186 -4.964 1.00 0.00 N ATOM 53 CA SER A 4 -14.584 2.811 -5.237 1.00 0.00 C ATOM 54 C SER A 4 -13.601 1.787 -4.672 1.00 0.00 C ATOM 55 O SER A 4 -13.888 1.099 -3.713 1.00 0.00 O ATOM 56 CB SER A 4 -14.723 2.608 -6.748 1.00 0.00 C ATOM 57 OG SER A 4 -15.873 1.815 -7.011 1.00 0.00 O ATOM 0 H SER A 4 -13.217 4.232 -4.420 1.00 0.00 H new ATOM 0 HA SER A 4 -15.557 2.680 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.809 3.572 -7.250 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.832 2.121 -7.145 1.00 0.00 H new ATOM 0 HG SER A 4 -15.966 1.684 -7.978 1.00 0.00 H new ATOM 63 N GLY A 5 -12.440 1.680 -5.256 1.00 0.00 N ATOM 64 CA GLY A 5 -11.438 0.700 -4.752 1.00 0.00 C ATOM 65 C GLY A 5 -10.590 1.354 -3.660 1.00 0.00 C ATOM 66 O GLY A 5 -10.917 2.408 -3.153 1.00 0.00 O ATOM 0 H GLY A 5 -12.142 2.230 -6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -11.943 -0.181 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.801 0.363 -5.569 1.00 0.00 H new ATOM 70 N GLY A 6 -9.502 0.734 -3.292 1.00 0.00 N ATOM 71 CA GLY A 6 -8.632 1.319 -2.233 1.00 0.00 C ATOM 72 C GLY A 6 -7.305 0.558 -2.192 1.00 0.00 C ATOM 73 O GLY A 6 -6.376 0.873 -2.909 1.00 0.00 O ATOM 0 H GLY A 6 -9.178 -0.152 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.453 2.375 -2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -9.129 1.260 -1.264 1.00 0.00 H new ATOM 77 N CYS A 7 -7.211 -0.442 -1.361 1.00 0.00 N ATOM 78 CA CYS A 7 -5.945 -1.226 -1.279 1.00 0.00 C ATOM 79 C CYS A 7 -6.214 -2.665 -1.720 1.00 0.00 C ATOM 80 O CYS A 7 -7.313 -3.013 -2.100 1.00 0.00 O ATOM 81 CB CYS A 7 -5.432 -1.218 0.162 1.00 0.00 C ATOM 82 SG CYS A 7 -4.808 0.429 0.570 1.00 0.00 S ATOM 0 H CYS A 7 -7.955 -0.751 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.194 -0.779 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.234 -1.495 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.641 -1.958 0.282 1.00 0.00 H new ATOM 87 N VAL A 8 -5.217 -3.505 -1.675 1.00 0.00 N ATOM 88 CA VAL A 8 -5.418 -4.921 -2.093 1.00 0.00 C ATOM 89 C VAL A 8 -4.926 -5.856 -0.987 1.00 0.00 C ATOM 90 O VAL A 8 -4.500 -5.419 0.063 1.00 0.00 O ATOM 91 CB VAL A 8 -4.636 -5.190 -3.379 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.105 -4.231 -4.474 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.142 -4.975 -3.120 1.00 0.00 C ATOM 0 H VAL A 8 -4.273 -3.272 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.478 -5.100 -2.271 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.807 -6.218 -3.699 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.547 -4.424 -5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.169 -4.382 -4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.934 -3.203 -4.155 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.583 -5.166 -4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.973 -3.947 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.806 -5.658 -2.340 1.00 0.00 H new ATOM 103 N ALA A 9 -4.984 -7.139 -1.213 1.00 0.00 N ATOM 104 CA ALA A 9 -4.521 -8.100 -0.174 1.00 0.00 C ATOM 105 C ALA A 9 -2.994 -8.180 -0.193 1.00 0.00 C ATOM 106 O ALA A 9 -2.388 -8.400 -1.223 1.00 0.00 O ATOM 107 CB ALA A 9 -5.108 -9.484 -0.459 1.00 0.00 C ATOM 0 H ALA A 9 -5.332 -7.563 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.854 -7.759 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.769 -10.187 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.196 -9.428 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.778 -9.824 -1.440 1.00 0.00 H new ATOM 113 N GLY A 10 -2.367 -8.006 0.937 1.00 0.00 N ATOM 114 CA GLY A 10 -0.878 -8.072 0.985 1.00 0.00 C ATOM 115 C GLY A 10 -0.300 -6.655 0.981 1.00 0.00 C ATOM 116 O GLY A 10 0.901 -6.466 0.983 1.00 0.00 O ATOM 0 H GLY A 10 -2.821 -7.821 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.556 -8.604 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.501 -8.632 0.129 1.00 0.00 H new ATOM 120 N TYR A 11 -1.141 -5.658 0.973 1.00 0.00 N ATOM 121 CA TYR A 11 -0.635 -4.257 0.969 1.00 0.00 C ATOM 122 C TYR A 11 -0.873 -3.619 2.338 1.00 0.00 C ATOM 123 O TYR A 11 -1.995 -3.372 2.733 1.00 0.00 O ATOM 124 CB TYR A 11 -1.377 -3.450 -0.098 1.00 0.00 C ATOM 125 CG TYR A 11 -0.625 -3.527 -1.405 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.530 -4.745 -2.089 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.021 -2.379 -1.933 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.166 -4.815 -3.300 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.677 -2.448 -3.144 1.00 0.00 C ATOM 130 CZ TYR A 11 0.770 -3.667 -3.828 1.00 0.00 C ATOM 131 OH TYR A 11 1.458 -3.735 -5.022 1.00 0.00 O ATOM 0 H TYR A 11 -2.157 -5.753 0.969 1.00 0.00 H new ATOM 0 HA TYR A 11 0.433 -4.262 0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.388 -3.838 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.472 -2.411 0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.994 -5.631 -1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.094 -1.440 -1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.238 -5.754 -3.828 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.143 -1.563 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 11 1.814 -2.850 -5.245 1.00 0.00 H new ATOM 141 N MET A 12 0.175 -3.348 3.067 1.00 0.00 N ATOM 142 CA MET A 12 0.006 -2.725 4.408 1.00 0.00 C ATOM 143 C MET A 12 -0.473 -1.282 4.238 1.00 0.00 C ATOM 144 O MET A 12 0.123 -0.500 3.524 1.00 0.00 O ATOM 145 CB MET A 12 1.345 -2.736 5.148 1.00 0.00 C ATOM 146 CG MET A 12 1.117 -3.119 6.611 1.00 0.00 C ATOM 147 SD MET A 12 2.212 -2.142 7.669 1.00 0.00 S ATOM 148 CE MET A 12 1.751 -2.907 9.242 1.00 0.00 C ATOM 0 H MET A 12 1.140 -3.531 2.791 1.00 0.00 H new ATOM 0 HA MET A 12 -0.729 -3.288 4.983 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.027 -3.445 4.678 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.814 -1.754 5.087 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.077 -2.944 6.886 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.310 -4.182 6.754 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.318 -2.446 10.051 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.685 -2.762 9.418 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.971 -3.974 9.206 1.00 0.00 H new ATOM 158 N ARG A 13 -1.549 -0.923 4.884 1.00 0.00 N ATOM 159 CA ARG A 13 -2.068 0.468 4.754 1.00 0.00 C ATOM 160 C ARG A 13 -1.061 1.452 5.356 1.00 0.00 C ATOM 161 O ARG A 13 -0.087 1.065 5.968 1.00 0.00 O ATOM 162 CB ARG A 13 -3.400 0.585 5.494 1.00 0.00 C ATOM 163 CG ARG A 13 -4.508 0.943 4.502 1.00 0.00 C ATOM 164 CD ARG A 13 -5.191 2.239 4.945 1.00 0.00 C ATOM 165 NE ARG A 13 -6.604 2.241 4.469 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.889 2.688 3.276 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.591 3.915 2.951 1.00 0.00 N ATOM 168 NH2 ARG A 13 -7.472 1.906 2.408 1.00 0.00 N ATOM 0 H ARG A 13 -2.091 -1.533 5.496 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.215 0.702 3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.634 -0.355 5.993 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.331 1.348 6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.091 1.063 3.502 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.238 0.135 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.161 2.326 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.658 3.100 4.542 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.347 1.893 5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.135 4.526 3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.814 4.264 2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.705 0.946 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.695 2.255 1.476 1.00 0.00 H new ATOM 182 N THR A 14 -1.296 2.725 5.184 1.00 0.00 N ATOM 183 CA THR A 14 -0.361 3.742 5.743 1.00 0.00 C ATOM 184 C THR A 14 -1.148 5.001 6.116 1.00 0.00 C ATOM 185 O THR A 14 -2.238 5.214 5.627 1.00 0.00 O ATOM 186 CB THR A 14 0.699 4.092 4.694 1.00 0.00 C ATOM 187 OG1 THR A 14 0.058 4.585 3.525 1.00 0.00 O ATOM 188 CG2 THR A 14 1.509 2.842 4.346 1.00 0.00 C ATOM 0 H THR A 14 -2.097 3.105 4.679 1.00 0.00 H new ATOM 0 HA THR A 14 0.128 3.341 6.631 1.00 0.00 H new ATOM 0 HB THR A 14 1.368 4.855 5.092 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.600 3.930 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.263 3.093 3.600 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.999 2.464 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.843 2.077 3.947 1.00 0.00 H new ATOM 196 N PRO A 15 -0.569 5.799 6.978 1.00 0.00 N ATOM 197 CA PRO A 15 -1.194 7.050 7.442 1.00 0.00 C ATOM 198 C PRO A 15 -1.063 8.144 6.376 1.00 0.00 C ATOM 199 O PRO A 15 -1.570 9.237 6.530 1.00 0.00 O ATOM 200 CB PRO A 15 -0.390 7.408 8.696 1.00 0.00 C ATOM 201 CG PRO A 15 0.971 6.685 8.563 1.00 0.00 C ATOM 202 CD PRO A 15 0.759 5.529 7.565 1.00 0.00 C ATOM 0 HA PRO A 15 -2.261 6.949 7.640 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.251 8.486 8.774 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.913 7.088 9.597 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.740 7.370 8.206 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.305 6.307 9.529 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.537 5.514 6.801 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.784 4.561 8.065 1.00 0.00 H new ATOM 210 N ASP A 16 -0.387 7.857 5.298 1.00 0.00 N ATOM 211 CA ASP A 16 -0.226 8.879 4.227 1.00 0.00 C ATOM 212 C ASP A 16 -1.386 8.764 3.234 1.00 0.00 C ATOM 213 O ASP A 16 -1.326 9.275 2.133 1.00 0.00 O ATOM 214 CB ASP A 16 1.097 8.648 3.494 1.00 0.00 C ATOM 215 CG ASP A 16 1.955 9.911 3.579 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.876 10.592 4.589 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.677 10.179 2.633 1.00 0.00 O ATOM 0 H ASP A 16 0.061 6.959 5.113 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.225 9.874 4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.628 7.805 3.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.908 8.394 2.451 1.00 0.00 H new ATOM 222 N GLY A 17 -2.441 8.099 3.617 1.00 0.00 N ATOM 223 CA GLY A 17 -3.605 7.953 2.696 1.00 0.00 C ATOM 224 C GLY A 17 -3.195 7.130 1.473 1.00 0.00 C ATOM 225 O GLY A 17 -3.584 7.420 0.361 1.00 0.00 O ATOM 0 H GLY A 17 -2.548 7.651 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.432 7.466 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.959 8.935 2.383 1.00 0.00 H new ATOM 229 N ARG A 18 -2.413 6.104 1.673 1.00 0.00 N ATOM 230 CA ARG A 18 -1.980 5.263 0.520 1.00 0.00 C ATOM 231 C ARG A 18 -1.678 3.844 1.008 1.00 0.00 C ATOM 232 O ARG A 18 -1.942 3.498 2.142 1.00 0.00 O ATOM 233 CB ARG A 18 -0.721 5.866 -0.108 1.00 0.00 C ATOM 234 CG ARG A 18 0.468 5.663 0.834 1.00 0.00 C ATOM 235 CD ARG A 18 1.613 6.585 0.413 1.00 0.00 C ATOM 236 NE ARG A 18 1.646 6.688 -1.073 1.00 0.00 N ATOM 237 CZ ARG A 18 2.442 5.917 -1.763 1.00 0.00 C ATOM 238 NH1 ARG A 18 2.308 4.620 -1.706 1.00 0.00 N ATOM 239 NH2 ARG A 18 3.375 6.443 -2.509 1.00 0.00 N ATOM 0 H ARG A 18 -2.056 5.812 2.583 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.776 5.229 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.521 5.395 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.870 6.929 -0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.173 5.877 1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.795 4.623 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.480 7.573 0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.562 6.196 0.783 1.00 0.00 H new ATOM 0 HE ARG A 18 1.047 7.361 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.581 4.208 -1.122 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.931 4.019 -2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.482 7.456 -2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.997 5.841 -3.048 1.00 0.00 H new ATOM 253 N CYS A 19 -1.128 3.020 0.158 1.00 0.00 N ATOM 254 CA CYS A 19 -0.811 1.626 0.573 1.00 0.00 C ATOM 255 C CYS A 19 0.579 1.245 0.063 1.00 0.00 C ATOM 256 O CYS A 19 1.064 1.787 -0.909 1.00 0.00 O ATOM 257 CB CYS A 19 -1.850 0.669 -0.017 1.00 0.00 C ATOM 258 SG CYS A 19 -2.953 0.091 1.296 1.00 0.00 S ATOM 0 H CYS A 19 -0.885 3.253 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.830 1.558 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.425 1.173 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.353 -0.179 -0.488 1.00 0.00 H new ATOM 263 N LYS A 20 1.223 0.312 0.710 1.00 0.00 N ATOM 264 CA LYS A 20 2.581 -0.103 0.260 1.00 0.00 C ATOM 265 C LYS A 20 2.667 -1.632 0.236 1.00 0.00 C ATOM 266 O LYS A 20 2.006 -2.299 1.007 1.00 0.00 O ATOM 267 CB LYS A 20 3.632 0.457 1.219 1.00 0.00 C ATOM 268 CG LYS A 20 4.559 1.410 0.462 1.00 0.00 C ATOM 269 CD LYS A 20 4.868 2.626 1.337 1.00 0.00 C ATOM 270 CE LYS A 20 6.325 3.043 1.136 1.00 0.00 C ATOM 271 NZ LYS A 20 6.501 4.459 1.565 1.00 0.00 N ATOM 0 H LYS A 20 0.867 -0.180 1.530 1.00 0.00 H new ATOM 0 HA LYS A 20 2.765 0.285 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.146 0.982 2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.209 -0.357 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.483 0.898 0.193 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.089 1.729 -0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.204 3.451 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.688 2.388 2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.983 2.393 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.605 2.932 0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.492 4.743 1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.884 5.073 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.250 4.551 2.570 1.00 0.00 H new ATOM 285 N PRO A 21 3.478 -2.139 -0.656 1.00 0.00 N ATOM 286 CA PRO A 21 3.677 -3.589 -0.819 1.00 0.00 C ATOM 287 C PRO A 21 4.604 -4.137 0.273 1.00 0.00 C ATOM 288 O PRO A 21 5.790 -3.875 0.281 1.00 0.00 O ATOM 289 CB PRO A 21 4.331 -3.709 -2.198 1.00 0.00 C ATOM 290 CG PRO A 21 4.980 -2.335 -2.493 1.00 0.00 C ATOM 291 CD PRO A 21 4.273 -1.311 -1.586 1.00 0.00 C ATOM 0 HA PRO A 21 2.750 -4.157 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.079 -4.502 -2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.592 -3.961 -2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.050 -2.360 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.863 -2.068 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.991 -0.690 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.638 -0.639 -2.163 1.00 0.00 H new ATOM 299 N THR A 22 4.071 -4.900 1.187 1.00 0.00 N ATOM 300 CA THR A 22 4.920 -5.468 2.272 1.00 0.00 C ATOM 301 C THR A 22 5.229 -6.933 1.958 1.00 0.00 C ATOM 302 O THR A 22 5.163 -7.791 2.817 1.00 0.00 O ATOM 303 CB THR A 22 4.173 -5.380 3.605 1.00 0.00 C ATOM 304 OG1 THR A 22 4.930 -6.036 4.612 1.00 0.00 O ATOM 305 CG2 THR A 22 2.806 -6.055 3.472 1.00 0.00 C ATOM 0 H THR A 22 3.084 -5.155 1.230 1.00 0.00 H new ATOM 0 HA THR A 22 5.850 -4.904 2.340 1.00 0.00 H new ATOM 0 HB THR A 22 4.034 -4.333 3.876 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.107 -6.960 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.275 -5.992 4.422 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.226 -5.553 2.698 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.942 -7.102 3.201 1.00 0.00 H new ATOM 313 N PHE A 23 5.564 -7.227 0.733 1.00 0.00 N ATOM 314 CA PHE A 23 5.876 -8.636 0.359 1.00 0.00 C ATOM 315 C PHE A 23 6.801 -8.644 -0.860 1.00 0.00 C ATOM 316 O PHE A 23 6.372 -8.431 -1.976 1.00 0.00 O ATOM 317 CB PHE A 23 4.578 -9.372 0.019 1.00 0.00 C ATOM 318 CG PHE A 23 4.291 -10.410 1.079 1.00 0.00 C ATOM 319 CD1 PHE A 23 5.330 -11.191 1.595 1.00 0.00 C ATOM 320 CD2 PHE A 23 2.982 -10.589 1.546 1.00 0.00 C ATOM 321 CE1 PHE A 23 5.063 -12.153 2.576 1.00 0.00 C ATOM 322 CE2 PHE A 23 2.714 -11.552 2.526 1.00 0.00 C ATOM 323 CZ PHE A 23 3.755 -12.333 3.042 1.00 0.00 C ATOM 0 H PHE A 23 5.636 -6.551 -0.028 1.00 0.00 H new ATOM 0 HA PHE A 23 6.368 -9.135 1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.752 -8.663 -0.043 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.664 -9.849 -0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.339 -11.052 1.236 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.180 -9.984 1.150 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.866 -12.756 2.973 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.705 -11.692 2.884 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.549 -13.075 3.800 1.00 0.00 H new ATOM 333 N TYR A 24 8.067 -8.886 -0.661 1.00 0.00 N ATOM 334 CA TYR A 24 9.011 -8.904 -1.813 1.00 0.00 C ATOM 335 C TYR A 24 9.008 -7.533 -2.493 1.00 0.00 C ATOM 336 O TYR A 24 8.325 -6.622 -2.069 1.00 0.00 O ATOM 337 CB TYR A 24 8.574 -9.972 -2.817 1.00 0.00 C ATOM 338 CG TYR A 24 8.449 -11.301 -2.112 1.00 0.00 C ATOM 339 CD1 TYR A 24 9.525 -11.803 -1.367 1.00 0.00 C ATOM 340 CD2 TYR A 24 7.259 -12.033 -2.202 1.00 0.00 C ATOM 341 CE1 TYR A 24 9.408 -13.035 -0.713 1.00 0.00 C ATOM 342 CE2 TYR A 24 7.144 -13.265 -1.549 1.00 0.00 C ATOM 343 CZ TYR A 24 8.218 -13.767 -0.804 1.00 0.00 C ATOM 344 OH TYR A 24 8.103 -14.981 -0.159 1.00 0.00 O ATOM 0 H TYR A 24 8.488 -9.072 0.249 1.00 0.00 H new ATOM 0 HA TYR A 24 10.015 -9.133 -1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.621 -9.695 -3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 24 9.300 -10.044 -3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 24 10.444 -11.240 -1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.430 -11.647 -2.776 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.236 -13.421 -0.138 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.226 -13.829 -1.620 1.00 0.00 H new ATOM 0 HH TYR A 24 7.213 -15.356 -0.324 1.00 0.00 H new ATOM 354 N GLN A 25 9.764 -7.378 -3.546 1.00 0.00 N ATOM 355 CA GLN A 25 9.800 -6.067 -4.249 1.00 0.00 C ATOM 356 C GLN A 25 10.446 -5.019 -3.338 1.00 0.00 C ATOM 357 O GLN A 25 11.238 -4.236 -3.838 1.00 0.00 O ATOM 358 CB GLN A 25 8.374 -5.634 -4.591 1.00 0.00 C ATOM 359 CG GLN A 25 7.535 -6.867 -4.935 1.00 0.00 C ATOM 360 CD GLN A 25 6.623 -6.549 -6.121 1.00 0.00 C ATOM 361 OE1 GLN A 25 5.467 -6.226 -5.943 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.097 -6.628 -7.335 1.00 0.00 N ATOM 363 OXT GLN A 25 10.136 -5.018 -2.159 1.00 0.00 O ATOM 0 H GLN A 25 10.358 -8.103 -3.949 1.00 0.00 H new ATOM 0 HA GLN A 25 10.382 -6.161 -5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.932 -5.104 -3.748 1.00 0.00 H new ATOM 0 HB3 GLN A 25 8.385 -4.942 -5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.186 -7.707 -5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.938 -7.166 -4.073 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.069 -6.899 -7.487 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.496 -6.418 -8.132 1.00 0.00 H new TER 372 GLN A 25