USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot 30:sc= -2.64! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.636 K(o=-0.64,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -37:sc= 0.285 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.436 -0.773 -1.998 1.00 13.04 N ATOM 24 CA TYR A 2 -0.383 -1.542 -2.927 1.00 71.12 C ATOM 25 C TYR A 2 -1.372 -0.639 -3.658 1.00 12.03 C ATOM 26 O TYR A 2 -2.524 -1.012 -3.877 1.00 11.11 O ATOM 27 CB TYR A 2 -1.137 -2.646 -2.183 1.00 2.30 C ATOM 28 CG TYR A 2 -1.317 -3.909 -2.994 1.00 42.10 C ATOM 29 CD1 TYR A 2 -1.610 -3.851 -4.351 1.00 45.42 C ATOM 30 CD2 TYR A 2 -1.195 -5.161 -2.404 1.00 12.45 C ATOM 31 CE1 TYR A 2 -1.776 -5.002 -5.096 1.00 64.03 C ATOM 32 CE2 TYR A 2 -1.358 -6.317 -3.141 1.00 72.20 C ATOM 33 CZ TYR A 2 -1.648 -6.233 -4.487 1.00 14.22 C ATOM 34 OH TYR A 2 -1.813 -7.383 -5.225 1.00 1.33 O ATOM 0 HA TYR A 2 0.279 -1.997 -3.664 1.00 71.12 H new ATOM 0 HB2 TYR A 2 -0.600 -2.887 -1.266 1.00 2.30 H new ATOM 0 HB3 TYR A 2 -2.117 -2.270 -1.889 1.00 2.30 H new ATOM 0 HD1 TYR A 2 -1.710 -2.889 -4.832 1.00 45.42 H new ATOM 0 HD2 TYR A 2 -0.969 -5.231 -1.350 1.00 12.45 H new ATOM 0 HE1 TYR A 2 -2.005 -4.939 -6.150 1.00 64.03 H new ATOM 0 HE2 TYR A 2 -1.259 -7.282 -2.666 1.00 72.20 H new ATOM 0 HH TYR A 2 -1.543 -7.218 -6.152 1.00 1.33 H new ATOM 44 N GLU A 3 -0.912 0.551 -4.032 1.00 70.33 N ATOM 45 CA GLU A 3 -1.756 1.508 -4.738 1.00 61.33 C ATOM 46 C GLU A 3 -1.159 1.860 -6.098 1.00 12.02 C ATOM 47 O GLU A 3 -1.852 1.838 -7.116 1.00 23.12 O ATOM 48 CB GLU A 3 -1.934 2.777 -3.903 1.00 15.21 C ATOM 49 CG GLU A 3 -0.629 3.342 -3.368 1.00 54.51 C ATOM 50 CD GLU A 3 -0.845 4.467 -2.373 1.00 63.44 C ATOM 51 OE1 GLU A 3 -1.309 5.548 -2.791 1.00 32.14 O ATOM 52 OE2 GLU A 3 -0.549 4.264 -1.177 1.00 44.01 O ATOM 0 H GLU A 3 0.039 0.875 -3.858 1.00 70.33 H new ATOM 0 HA GLU A 3 -2.731 1.047 -4.897 1.00 61.33 H new ATOM 0 HB2 GLU A 3 -2.426 3.536 -4.511 1.00 15.21 H new ATOM 0 HB3 GLU A 3 -2.597 2.560 -3.065 1.00 15.21 H new ATOM 0 HG2 GLU A 3 -0.060 2.544 -2.891 1.00 54.51 H new ATOM 0 HG3 GLU A 3 -0.028 3.708 -4.200 1.00 54.51 H new ATOM 59 N ILE A 4 0.129 2.185 -6.105 1.00 41.25 N ATOM 60 CA ILE A 4 0.819 2.542 -7.339 1.00 21.31 C ATOM 61 C ILE A 4 2.046 1.663 -7.556 1.00 4.01 C ATOM 62 O ILE A 4 2.636 1.656 -8.637 1.00 72.42 O ATOM 63 CB ILE A 4 1.254 4.019 -7.334 1.00 11.10 C ATOM 64 CG1 ILE A 4 1.608 4.474 -8.751 1.00 54.13 C ATOM 65 CG2 ILE A 4 2.435 4.220 -6.397 1.00 3.52 C ATOM 66 CD1 ILE A 4 2.051 5.918 -8.829 1.00 52.25 C ATOM 0 H ILE A 4 0.716 2.209 -5.271 1.00 41.25 H new ATOM 0 HA ILE A 4 0.112 2.383 -8.153 1.00 21.31 H new ATOM 0 HB ILE A 4 0.423 4.626 -6.975 1.00 11.10 H new ATOM 0 HG12 ILE A 4 2.402 3.837 -9.141 1.00 54.13 H new ATOM 0 HG13 ILE A 4 0.741 4.333 -9.396 1.00 54.13 H new ATOM 0 HG21 ILE A 4 2.731 5.269 -6.404 1.00 3.52 H new ATOM 0 HG22 ILE A 4 2.150 3.930 -5.385 1.00 3.52 H new ATOM 0 HG23 ILE A 4 3.271 3.605 -6.729 1.00 3.52 H new ATOM 0 HD11 ILE A 4 2.286 6.171 -9.863 1.00 52.25 H new ATOM 0 HD12 ILE A 4 1.250 6.564 -8.470 1.00 52.25 H new ATOM 0 HD13 ILE A 4 2.937 6.061 -8.210 1.00 52.25 H new ATOM 78 N THR A 5 2.427 0.921 -6.521 1.00 34.44 N ATOM 79 CA THR A 5 3.583 0.037 -6.597 1.00 42.14 C ATOM 80 C THR A 5 3.167 -1.384 -6.960 1.00 14.33 C ATOM 81 O THR A 5 3.372 -1.834 -8.087 1.00 61.33 O ATOM 82 CB THR A 5 4.358 0.009 -5.267 1.00 1.25 C ATOM 83 OG1 THR A 5 5.035 1.255 -5.068 1.00 1.25 O ATOM 84 CG2 THR A 5 5.366 -1.130 -5.251 1.00 45.33 C ATOM 0 H THR A 5 1.951 0.915 -5.619 1.00 34.44 H new ATOM 0 HA THR A 5 4.232 0.433 -7.378 1.00 42.14 H new ATOM 0 HB THR A 5 3.643 -0.149 -4.459 1.00 1.25 H new ATOM 0 HG1 THR A 5 5.524 1.230 -4.219 1.00 1.25 H new ATOM 0 HG21 THR A 5 5.901 -1.129 -4.301 1.00 45.33 H new ATOM 0 HG22 THR A 5 4.844 -2.079 -5.373 1.00 45.33 H new ATOM 0 HG23 THR A 5 6.076 -0.999 -6.068 1.00 45.33 H new ATOM 92 N THR A 6 2.579 -2.087 -5.997 1.00 32.03 N ATOM 93 CA THR A 6 2.133 -3.458 -6.214 1.00 44.43 C ATOM 94 C THR A 6 0.913 -3.501 -7.127 1.00 1.22 C ATOM 95 O THR A 6 0.645 -4.514 -7.773 1.00 23.31 O ATOM 96 CB THR A 6 1.791 -4.155 -4.884 1.00 53.22 C ATOM 97 OG1 THR A 6 2.907 -4.081 -3.990 1.00 40.25 O ATOM 98 CG2 THR A 6 1.417 -5.611 -5.117 1.00 54.21 C ATOM 0 H THR A 6 2.400 -1.729 -5.059 1.00 32.03 H new ATOM 0 HA THR A 6 2.958 -3.987 -6.690 1.00 44.43 H new ATOM 0 HB THR A 6 0.937 -3.643 -4.440 1.00 53.22 H new ATOM 0 HG1 THR A 6 2.680 -4.525 -3.146 1.00 40.25 H new ATOM 0 HG21 THR A 6 1.180 -6.083 -4.163 1.00 54.21 H new ATOM 0 HG22 THR A 6 0.549 -5.663 -5.774 1.00 54.21 H new ATOM 0 HG23 THR A 6 2.255 -6.132 -5.581 1.00 54.21 H new ATOM 106 N ILE A 7 0.177 -2.396 -7.176 1.00 2.44 N ATOM 107 CA ILE A 7 -1.014 -2.308 -8.011 1.00 40.21 C ATOM 108 C ILE A 7 -0.657 -2.412 -9.490 1.00 0.20 C ATOM 109 O ILE A 7 -1.461 -2.868 -10.303 1.00 53.03 O ATOM 110 CB ILE A 7 -1.775 -0.991 -7.770 1.00 11.23 C ATOM 111 CG1 ILE A 7 -3.041 -1.251 -6.951 1.00 54.12 C ATOM 112 CG2 ILE A 7 -2.121 -0.329 -9.095 1.00 12.41 C ATOM 113 CD1 ILE A 7 -4.057 -2.114 -7.667 1.00 23.33 C ATOM 0 H ILE A 7 0.385 -1.549 -6.647 1.00 2.44 H new ATOM 0 HA ILE A 7 -1.656 -3.145 -7.734 1.00 40.21 H new ATOM 0 HB ILE A 7 -1.132 -0.315 -7.206 1.00 11.23 H new ATOM 0 HG12 ILE A 7 -2.765 -1.732 -6.013 1.00 54.12 H new ATOM 0 HG13 ILE A 7 -3.502 -0.297 -6.696 1.00 54.12 H new ATOM 0 HG21 ILE A 7 -2.659 0.601 -8.908 1.00 12.41 H new ATOM 0 HG22 ILE A 7 -1.205 -0.114 -9.645 1.00 12.41 H new ATOM 0 HG23 ILE A 7 -2.748 -0.999 -9.683 1.00 12.41 H new ATOM 0 HD11 ILE A 7 -4.928 -2.257 -7.028 1.00 23.33 H new ATOM 0 HD12 ILE A 7 -4.362 -1.625 -8.592 1.00 23.33 H new ATOM 0 HD13 ILE A 7 -3.614 -3.083 -7.898 1.00 23.33 H new ATOM 125 N HIS A 8 0.555 -1.987 -9.832 1.00 25.42 N ATOM 126 CA HIS A 8 1.021 -2.035 -11.213 1.00 72.03 C ATOM 127 C HIS A 8 2.179 -3.017 -11.363 1.00 3.41 C ATOM 128 O HIS A 8 2.744 -3.165 -12.446 1.00 12.32 O ATOM 129 CB HIS A 8 1.453 -0.643 -11.676 1.00 62.53 C ATOM 130 CG HIS A 8 0.591 -0.079 -12.763 1.00 72.01 C ATOM 131 ND1 HIS A 8 1.024 0.077 -14.063 1.00 10.21 N ATOM 132 CD2 HIS A 8 -0.687 0.366 -12.738 1.00 33.10 C ATOM 133 CE1 HIS A 8 0.050 0.595 -14.790 1.00 3.42 C ATOM 134 NE2 HIS A 8 -0.999 0.780 -14.010 1.00 34.34 N ATOM 0 H HIS A 8 1.232 -1.605 -9.172 1.00 25.42 H new ATOM 0 HA HIS A 8 0.196 -2.377 -11.837 1.00 72.03 H new ATOM 0 HB2 HIS A 8 1.438 0.035 -10.823 1.00 62.53 H new ATOM 0 HB3 HIS A 8 2.483 -0.690 -12.028 1.00 62.53 H new ATOM 0 HD2 HIS A 8 -1.340 0.391 -11.878 1.00 33.10 H new ATOM 0 HE1 HIS A 8 0.103 0.828 -15.843 1.00 3.42 H new ATOM 0 HE2 HIS A 8 -1.896 1.167 -14.304 1.00 34.34 H new ATOM 142 N ASN A 9 2.528 -3.684 -10.268 1.00 2.13 N ATOM 143 CA ASN A 9 3.620 -4.650 -10.277 1.00 64.41 C ATOM 144 C ASN A 9 3.087 -6.075 -10.161 1.00 61.14 C ATOM 145 O ASN A 9 3.625 -7.002 -10.768 1.00 70.33 O ATOM 146 CB ASN A 9 4.593 -4.363 -9.131 1.00 71.33 C ATOM 147 CG ASN A 9 5.263 -5.621 -8.612 1.00 74.15 C ATOM 148 OD1 ASN A 9 5.748 -6.445 -9.388 1.00 51.54 O ATOM 149 ND2 ASN A 9 5.291 -5.775 -7.294 1.00 23.02 N ATOM 0 H ASN A 9 2.070 -3.573 -9.363 1.00 2.13 H new ATOM 0 HA ASN A 9 4.148 -4.554 -11.226 1.00 64.41 H new ATOM 0 HB2 ASN A 9 5.356 -3.663 -9.472 1.00 71.33 H new ATOM 0 HB3 ASN A 9 4.057 -3.878 -8.316 1.00 71.33 H new ATOM 0 HD21 ASN A 9 5.727 -6.602 -6.886 1.00 23.02 H new ATOM 0 HD22 ASN A 9 4.877 -5.066 -6.689 1.00 23.02 H new ATOM 156 N LEU A 10 2.026 -6.242 -9.379 1.00 65.12 N ATOM 157 CA LEU A 10 1.419 -7.554 -9.184 1.00 12.11 C ATOM 158 C LEU A 10 0.085 -7.650 -9.917 1.00 35.43 C ATOM 159 O LEU A 10 -0.564 -8.697 -9.912 1.00 63.25 O ATOM 160 CB LEU A 10 1.216 -7.827 -7.693 1.00 15.45 C ATOM 161 CG LEU A 10 0.388 -9.064 -7.343 1.00 51.02 C ATOM 162 CD1 LEU A 10 0.947 -10.294 -8.041 1.00 33.32 C ATOM 163 CD2 LEU A 10 0.352 -9.273 -5.836 1.00 75.34 C ATOM 0 H LEU A 10 1.569 -5.486 -8.870 1.00 65.12 H new ATOM 0 HA LEU A 10 2.094 -8.305 -9.596 1.00 12.11 H new ATOM 0 HB2 LEU A 10 2.196 -7.926 -7.226 1.00 15.45 H new ATOM 0 HB3 LEU A 10 0.737 -6.956 -7.247 1.00 15.45 H new ATOM 0 HG LEU A 10 -0.633 -8.906 -7.692 1.00 51.02 H new ATOM 0 HD11 LEU A 10 0.346 -11.165 -7.781 1.00 33.32 H new ATOM 0 HD12 LEU A 10 0.920 -10.144 -9.120 1.00 33.32 H new ATOM 0 HD13 LEU A 10 1.977 -10.456 -7.723 1.00 33.32 H new ATOM 0 HD21 LEU A 10 -0.242 -10.158 -5.605 1.00 75.34 H new ATOM 0 HD22 LEU A 10 1.367 -9.410 -5.463 1.00 75.34 H new ATOM 0 HD23 LEU A 10 -0.095 -8.401 -5.358 1.00 75.34 H new ATOM 175 N PHE A 11 -0.319 -6.552 -10.547 1.00 73.50 N ATOM 176 CA PHE A 11 -1.576 -6.513 -11.286 1.00 21.52 C ATOM 177 C PHE A 11 -1.334 -6.166 -12.752 1.00 14.01 C ATOM 178 O PHE A 11 -2.259 -6.177 -13.564 1.00 75.51 O ATOM 179 CB PHE A 11 -2.529 -5.494 -10.659 1.00 33.22 C ATOM 180 CG PHE A 11 -3.895 -6.049 -10.371 1.00 0.04 C ATOM 181 CD1 PHE A 11 -4.137 -6.758 -9.205 1.00 73.22 C ATOM 182 CD2 PHE A 11 -4.937 -5.861 -11.265 1.00 4.24 C ATOM 183 CE1 PHE A 11 -5.393 -7.270 -8.938 1.00 62.41 C ATOM 184 CE2 PHE A 11 -6.194 -6.370 -11.003 1.00 35.33 C ATOM 185 CZ PHE A 11 -6.423 -7.075 -9.837 1.00 60.22 C ATOM 0 H PHE A 11 0.206 -5.677 -10.561 1.00 73.50 H new ATOM 0 HA PHE A 11 -2.030 -7.503 -11.235 1.00 21.52 H new ATOM 0 HB2 PHE A 11 -2.093 -5.124 -9.731 1.00 33.22 H new ATOM 0 HB3 PHE A 11 -2.626 -4.640 -11.329 1.00 33.22 H new ATOM 0 HD1 PHE A 11 -3.336 -6.912 -8.497 1.00 73.22 H new ATOM 0 HD2 PHE A 11 -4.764 -5.310 -12.178 1.00 4.24 H new ATOM 0 HE1 PHE A 11 -5.569 -7.822 -8.027 1.00 62.41 H new ATOM 0 HE2 PHE A 11 -6.997 -6.217 -11.709 1.00 35.33 H new ATOM 0 HZ PHE A 11 -7.405 -7.473 -9.629 1.00 60.22 H new ATOM 195 N ARG A 12 -0.085 -5.857 -13.082 1.00 42.33 N ATOM 196 CA ARG A 12 0.279 -5.504 -14.449 1.00 51.04 C ATOM 197 C ARG A 12 -0.275 -6.524 -15.440 1.00 12.12 C ATOM 198 O ARG A 12 -0.694 -6.171 -16.542 1.00 50.05 O ATOM 199 CB ARG A 12 1.800 -5.416 -14.589 1.00 32.25 C ATOM 200 CG ARG A 12 2.542 -6.541 -13.885 1.00 13.43 C ATOM 201 CD ARG A 12 3.921 -6.761 -14.487 1.00 14.20 C ATOM 202 NE ARG A 12 4.937 -5.930 -13.846 1.00 73.31 N ATOM 203 CZ ARG A 12 6.221 -5.949 -14.183 1.00 64.44 C ATOM 204 NH1 ARG A 12 6.644 -6.752 -15.150 1.00 65.12 N ATOM 205 NH2 ARG A 12 7.086 -5.164 -13.554 1.00 32.14 N ATOM 0 H ARG A 12 0.692 -5.844 -12.422 1.00 42.33 H new ATOM 0 HA ARG A 12 -0.157 -4.530 -14.674 1.00 51.04 H new ATOM 0 HB2 ARG A 12 2.060 -5.427 -15.647 1.00 32.25 H new ATOM 0 HB3 ARG A 12 2.139 -4.461 -14.187 1.00 32.25 H new ATOM 0 HG2 ARG A 12 2.640 -6.306 -12.825 1.00 13.43 H new ATOM 0 HG3 ARG A 12 1.962 -7.461 -13.956 1.00 13.43 H new ATOM 0 HD2 ARG A 12 4.196 -7.811 -14.388 1.00 14.20 H new ATOM 0 HD3 ARG A 12 3.891 -6.538 -15.554 1.00 14.20 H new ATOM 0 HE ARG A 12 4.644 -5.301 -13.099 1.00 73.31 H new ATOM 0 HH11 ARG A 12 5.982 -7.357 -15.637 1.00 65.12 H new ATOM 0 HH12 ARG A 12 7.631 -6.765 -15.407 1.00 65.12 H new ATOM 0 HH21 ARG A 12 6.765 -4.544 -12.810 1.00 32.14 H new ATOM 0 HH22 ARG A 12 8.072 -5.180 -13.814 1.00 32.14 H new ATOM 219 N LYS A 13 -0.274 -7.791 -15.039 1.00 40.23 N ATOM 220 CA LYS A 13 -0.777 -8.863 -15.890 1.00 23.22 C ATOM 221 C LYS A 13 -2.261 -8.673 -16.185 1.00 50.11 C ATOM 222 O LYS A 13 -2.695 -8.782 -17.333 1.00 11.23 O ATOM 223 CB LYS A 13 -0.549 -10.221 -15.222 1.00 24.10 C ATOM 224 CG LYS A 13 -0.790 -11.402 -16.147 1.00 3.24 C ATOM 225 CD LYS A 13 -1.647 -12.465 -15.481 1.00 61.31 C ATOM 226 CE LYS A 13 -2.456 -13.249 -16.503 1.00 61.12 C ATOM 227 NZ LYS A 13 -2.467 -14.707 -16.202 1.00 22.43 N ATOM 0 H LYS A 13 0.070 -8.100 -14.130 1.00 40.23 H new ATOM 0 HA LYS A 13 -0.231 -8.832 -16.833 1.00 23.22 H new ATOM 0 HB2 LYS A 13 0.474 -10.266 -14.849 1.00 24.10 H new ATOM 0 HB3 LYS A 13 -1.208 -10.307 -14.358 1.00 24.10 H new ATOM 0 HG2 LYS A 13 -1.279 -11.058 -17.059 1.00 3.24 H new ATOM 0 HG3 LYS A 13 0.166 -11.836 -16.442 1.00 3.24 H new ATOM 0 HD2 LYS A 13 -1.010 -13.148 -14.918 1.00 61.31 H new ATOM 0 HD3 LYS A 13 -2.321 -11.995 -14.765 1.00 61.31 H new ATOM 0 HE2 LYS A 13 -3.479 -12.874 -16.521 1.00 61.12 H new ATOM 0 HE3 LYS A 13 -2.040 -13.087 -17.497 1.00 61.12 H new ATOM 0 HZ1 LYS A 13 -3.029 -15.206 -16.921 1.00 22.43 H new ATOM 0 HZ2 LYS A 13 -1.493 -15.071 -16.210 1.00 22.43 H new ATOM 0 HZ3 LYS A 13 -2.888 -14.865 -15.264 1.00 22.43 H new ATOM 241 N LEU A 14 -3.035 -8.387 -15.144 1.00 3.02 N ATOM 242 CA LEU A 14 -4.471 -8.180 -15.292 1.00 11.41 C ATOM 243 C LEU A 14 -4.761 -6.855 -15.990 1.00 1.31 C ATOM 244 O LEU A 14 -5.570 -6.792 -16.916 1.00 15.32 O ATOM 245 CB LEU A 14 -5.154 -8.208 -13.924 1.00 32.44 C ATOM 246 CG LEU A 14 -5.264 -9.580 -13.257 1.00 20.11 C ATOM 247 CD1 LEU A 14 -5.964 -9.465 -11.912 1.00 30.33 C ATOM 248 CD2 LEU A 14 -6.001 -10.556 -14.162 1.00 54.24 C ATOM 0 H LEU A 14 -2.692 -8.293 -14.188 1.00 3.02 H new ATOM 0 HA LEU A 14 -4.868 -8.988 -15.906 1.00 11.41 H new ATOM 0 HB2 LEU A 14 -4.609 -7.543 -13.254 1.00 32.44 H new ATOM 0 HB3 LEU A 14 -6.158 -7.797 -14.033 1.00 32.44 H new ATOM 0 HG LEU A 14 -4.257 -9.962 -13.088 1.00 20.11 H new ATOM 0 HD11 LEU A 14 -6.033 -10.451 -11.452 1.00 30.33 H new ATOM 0 HD12 LEU A 14 -5.395 -8.800 -11.262 1.00 30.33 H new ATOM 0 HD13 LEU A 14 -6.966 -9.061 -12.057 1.00 30.33 H new ATOM 0 HD21 LEU A 14 -6.070 -11.527 -13.671 1.00 54.24 H new ATOM 0 HD22 LEU A 14 -7.004 -10.179 -14.363 1.00 54.24 H new ATOM 0 HD23 LEU A 14 -5.458 -10.662 -15.101 1.00 54.24 H new ATOM 260 N THR A 15 -4.093 -5.797 -15.541 1.00 44.42 N ATOM 261 CA THR A 15 -4.277 -4.473 -16.123 1.00 32.12 C ATOM 262 C THR A 15 -4.113 -4.510 -17.638 1.00 23.42 C ATOM 263 O THR A 15 -4.810 -3.803 -18.366 1.00 32.32 O ATOM 264 CB THR A 15 -3.280 -3.457 -15.534 1.00 53.14 C ATOM 265 OG1 THR A 15 -1.958 -3.740 -16.005 1.00 3.52 O ATOM 266 CG2 THR A 15 -3.302 -3.495 -14.014 1.00 33.52 C ATOM 0 H THR A 15 -3.419 -5.831 -14.776 1.00 44.42 H new ATOM 0 HA THR A 15 -5.292 -4.159 -15.878 1.00 32.12 H new ATOM 0 HB THR A 15 -3.576 -2.460 -15.860 1.00 53.14 H new ATOM 0 HG1 THR A 15 -1.834 -4.710 -16.068 1.00 3.52 H new ATOM 0 HG21 THR A 15 -2.590 -2.769 -13.622 1.00 33.52 H new ATOM 0 HG22 THR A 15 -4.303 -3.250 -13.658 1.00 33.52 H new ATOM 0 HG23 THR A 15 -3.029 -4.493 -13.671 1.00 33.52 H new ATOM 274 N HIS A 16 -3.186 -5.340 -18.108 1.00 34.14 N ATOM 275 CA HIS A 16 -2.931 -5.470 -19.538 1.00 34.42 C ATOM 276 C HIS A 16 -3.894 -6.470 -20.172 1.00 64.14 C ATOM 277 O HIS A 16 -4.209 -6.375 -21.358 1.00 74.15 O ATOM 278 CB HIS A 16 -1.487 -5.909 -19.782 1.00 33.31 C ATOM 279 CG HIS A 16 -0.960 -5.514 -21.127 1.00 13.20 C ATOM 280 ND1 HIS A 16 -0.314 -4.318 -21.360 1.00 74.14 N ATOM 281 CD2 HIS A 16 -0.985 -6.164 -22.314 1.00 30.33 C ATOM 282 CE1 HIS A 16 0.034 -4.249 -22.633 1.00 31.51 C ATOM 283 NE2 HIS A 16 -0.361 -5.358 -23.233 1.00 51.43 N ATOM 0 H HIS A 16 -2.600 -5.932 -17.519 1.00 34.14 H new ATOM 0 HA HIS A 16 -3.089 -4.496 -20.001 1.00 34.42 H new ATOM 0 HB2 HIS A 16 -0.850 -5.478 -19.010 1.00 33.31 H new ATOM 0 HB3 HIS A 16 -1.423 -6.992 -19.680 1.00 33.31 H new ATOM 0 HD2 HIS A 16 -1.416 -7.136 -22.503 1.00 30.33 H new ATOM 0 HE1 HIS A 16 0.553 -3.426 -23.103 1.00 31.51 H new ATOM 0 HE2 HIS A 16 -0.224 -5.579 -24.219 1.00 51.43 H new ATOM 291 N ARG A 17 -4.355 -7.428 -19.375 1.00 11.21 N ATOM 292 CA ARG A 17 -5.279 -8.446 -19.859 1.00 53.03 C ATOM 293 C ARG A 17 -6.708 -8.135 -19.423 1.00 52.25 C ATOM 294 O ARG A 17 -7.451 -7.455 -20.133 1.00 0.00 O ATOM 295 CB ARG A 17 -4.867 -9.826 -19.344 1.00 62.12 C ATOM 296 CG ARG A 17 -3.825 -10.514 -20.212 1.00 11.44 C ATOM 297 CD ARG A 17 -2.434 -9.951 -19.963 1.00 72.20 C ATOM 298 NE ARG A 17 -1.471 -10.412 -20.960 1.00 33.24 N ATOM 299 CZ ARG A 17 -0.155 -10.372 -20.784 1.00 13.43 C ATOM 300 NH1 ARG A 17 0.352 -9.894 -19.656 1.00 13.15 N ATOM 301 NH2 ARG A 17 0.657 -10.810 -21.737 1.00 54.24 N ATOM 0 H ARG A 17 -4.104 -7.520 -18.391 1.00 11.21 H new ATOM 0 HA ARG A 17 -5.241 -8.446 -20.948 1.00 53.03 H new ATOM 0 HB2 ARG A 17 -4.475 -9.725 -18.332 1.00 62.12 H new ATOM 0 HB3 ARG A 17 -5.751 -10.460 -19.281 1.00 62.12 H new ATOM 0 HG2 ARG A 17 -3.828 -11.584 -20.007 1.00 11.44 H new ATOM 0 HG3 ARG A 17 -4.086 -10.391 -21.263 1.00 11.44 H new ATOM 0 HD2 ARG A 17 -2.476 -8.862 -19.976 1.00 72.20 H new ATOM 0 HD3 ARG A 17 -2.096 -10.245 -18.969 1.00 72.20 H new ATOM 0 HE ARG A 17 -1.829 -10.785 -21.839 1.00 33.24 H new ATOM 0 HH11 ARG A 17 -0.269 -9.556 -18.921 1.00 13.15 H new ATOM 0 HH12 ARG A 17 1.363 -9.864 -19.523 1.00 13.15 H new ATOM 0 HH21 ARG A 17 0.271 -11.178 -22.606 1.00 54.24 H new ATOM 0 HH22 ARG A 17 1.667 -10.779 -21.600 1.00 54.24 H new ATOM 315 N LEU A 18 -7.087 -8.637 -18.253 1.00 43.33 N ATOM 316 CA LEU A 18 -8.427 -8.413 -17.722 1.00 60.03 C ATOM 317 C LEU A 18 -8.366 -7.741 -16.354 1.00 64.33 C ATOM 318 O LEU A 18 -8.559 -8.388 -15.324 1.00 42.44 O ATOM 319 CB LEU A 18 -9.184 -9.738 -17.619 1.00 23.41 C ATOM 320 CG LEU A 18 -8.491 -10.846 -16.825 1.00 32.43 C ATOM 321 CD1 LEU A 18 -9.452 -11.463 -15.820 1.00 23.12 C ATOM 322 CD2 LEU A 18 -7.942 -11.911 -17.763 1.00 24.34 C ATOM 0 H LEU A 18 -6.485 -9.202 -17.654 1.00 43.33 H new ATOM 0 HA LEU A 18 -8.957 -7.751 -18.407 1.00 60.03 H new ATOM 0 HB2 LEU A 18 -10.155 -9.544 -17.163 1.00 23.41 H new ATOM 0 HB3 LEU A 18 -9.373 -10.105 -18.628 1.00 23.41 H new ATOM 0 HG LEU A 18 -7.657 -10.407 -16.278 1.00 32.43 H new ATOM 0 HD11 LEU A 18 -8.942 -12.250 -15.264 1.00 23.12 H new ATOM 0 HD12 LEU A 18 -9.797 -10.695 -15.128 1.00 23.12 H new ATOM 0 HD13 LEU A 18 -10.307 -11.887 -16.347 1.00 23.12 H new ATOM 0 HD21 LEU A 18 -7.452 -12.691 -17.181 1.00 24.34 H new ATOM 0 HD22 LEU A 18 -8.760 -12.346 -18.338 1.00 24.34 H new ATOM 0 HD23 LEU A 18 -7.220 -11.459 -18.444 1.00 24.34 H new ATOM 334 N PHE A 19 -8.097 -6.440 -16.351 1.00 55.35 N ATOM 335 CA PHE A 19 -8.012 -5.679 -15.110 1.00 71.40 C ATOM 336 C PHE A 19 -9.216 -5.962 -14.215 1.00 44.35 C ATOM 337 O PHE A 19 -9.086 -6.583 -13.161 1.00 32.14 O ATOM 338 CB PHE A 19 -7.925 -4.181 -15.409 1.00 71.45 C ATOM 339 CG PHE A 19 -7.477 -3.360 -14.234 1.00 71.24 C ATOM 340 CD1 PHE A 19 -6.411 -3.771 -13.451 1.00 63.42 C ATOM 341 CD2 PHE A 19 -8.123 -2.177 -13.913 1.00 21.34 C ATOM 342 CE1 PHE A 19 -5.996 -3.018 -12.369 1.00 44.13 C ATOM 343 CE2 PHE A 19 -7.712 -1.419 -12.832 1.00 71.53 C ATOM 344 CZ PHE A 19 -6.648 -1.841 -12.059 1.00 0.20 C ATOM 0 H PHE A 19 -7.934 -5.890 -17.195 1.00 55.35 H new ATOM 0 HA PHE A 19 -7.109 -5.990 -14.584 1.00 71.40 H new ATOM 0 HB2 PHE A 19 -7.234 -4.023 -16.237 1.00 71.45 H new ATOM 0 HB3 PHE A 19 -8.902 -3.827 -15.738 1.00 71.45 H new ATOM 0 HD1 PHE A 19 -5.898 -4.691 -13.689 1.00 63.42 H new ATOM 0 HD2 PHE A 19 -8.956 -1.843 -14.513 1.00 21.34 H new ATOM 0 HE1 PHE A 19 -5.163 -3.350 -11.767 1.00 44.13 H new ATOM 0 HE2 PHE A 19 -8.222 -0.498 -12.592 1.00 71.53 H new ATOM 0 HZ PHE A 19 -6.326 -1.251 -11.213 1.00 0.20 H new