USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 ARG N :NH3+ -152:sc= -0.0335 (180deg=-0.402) USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 HE2:sc= -1.4 K(o=-1.4,f=-4.5) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.0177 (180deg=-0.155) USER MOD Single : A 15 THR OG1 : rot -54:sc= 0.963 USER MOD Single : A 16 HIS : no HD1:sc= -0.0412 X(o=-0.041,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.865 -0.404 -1.781 1.00 21.30 N ATOM 2 CA ARG A 1 1.920 -0.104 -2.741 1.00 51.24 C ATOM 3 C ARG A 1 3.159 -0.953 -2.472 1.00 13.11 C ATOM 4 O ARG A 1 4.164 -0.458 -1.962 1.00 52.44 O ATOM 5 CB ARG A 1 2.284 1.381 -2.683 1.00 72.05 C ATOM 6 CG ARG A 1 1.128 2.305 -3.031 1.00 2.33 C ATOM 7 CD ARG A 1 1.404 3.087 -4.306 1.00 35.50 C ATOM 8 NE ARG A 1 1.046 2.327 -5.501 1.00 64.11 N ATOM 9 CZ ARG A 1 1.508 2.607 -6.715 1.00 32.31 C ATOM 10 NH1 ARG A 1 2.341 3.623 -6.893 1.00 74.11 N ATOM 11 NH2 ARG A 1 1.137 1.869 -7.753 1.00 73.15 N ATOM 0 H1 ARG A 1 -0.062 -0.218 -2.214 1.00 21.30 H new ATOM 0 H2 ARG A 1 0.923 -1.404 -1.503 1.00 21.30 H new ATOM 0 H3 ARG A 1 0.980 0.196 -0.940 1.00 21.30 H new ATOM 0 HA ARG A 1 1.548 -0.342 -3.737 1.00 51.24 H new ATOM 0 HB2 ARG A 1 2.640 1.620 -1.681 1.00 72.05 H new ATOM 0 HB3 ARG A 1 3.109 1.571 -3.369 1.00 72.05 H new ATOM 0 HG2 ARG A 1 0.217 1.720 -3.152 1.00 2.33 H new ATOM 0 HG3 ARG A 1 0.955 2.998 -2.208 1.00 2.33 H new ATOM 0 HD2 ARG A 1 0.842 4.021 -4.288 1.00 35.50 H new ATOM 0 HD3 ARG A 1 2.460 3.352 -4.348 1.00 35.50 H new ATOM 0 HE ARG A 1 0.407 1.539 -5.398 1.00 64.11 H new ATOM 0 HH11 ARG A 1 2.629 4.192 -6.097 1.00 74.11 H new ATOM 0 HH12 ARG A 1 2.694 3.836 -7.826 1.00 74.11 H new ATOM 0 HH21 ARG A 1 0.497 1.086 -7.619 1.00 73.15 H new ATOM 0 HH22 ARG A 1 1.492 2.084 -8.685 1.00 73.15 H new ATOM 25 N TRP A 2 3.078 -2.233 -2.817 1.00 3.13 N ATOM 26 CA TRP A 2 4.193 -3.151 -2.611 1.00 72.04 C ATOM 27 C TRP A 2 5.179 -3.078 -3.772 1.00 2.13 C ATOM 28 O TRP A 2 4.992 -3.729 -4.799 1.00 61.14 O ATOM 29 CB TRP A 2 3.678 -4.583 -2.453 1.00 4.35 C ATOM 30 CG TRP A 2 4.271 -5.300 -1.277 1.00 40.14 C ATOM 31 CD1 TRP A 2 5.597 -5.409 -0.967 1.00 75.13 C ATOM 32 CD2 TRP A 2 3.559 -6.009 -0.258 1.00 14.43 C ATOM 33 NE1 TRP A 2 5.751 -6.143 0.184 1.00 70.20 N ATOM 34 CE2 TRP A 2 4.516 -6.522 0.639 1.00 12.23 C ATOM 35 CE3 TRP A 2 2.205 -6.258 -0.014 1.00 4.02 C ATOM 36 CZ2 TRP A 2 4.161 -7.269 1.759 1.00 72.41 C ATOM 37 CZ3 TRP A 2 1.855 -7.000 1.098 1.00 73.43 C ATOM 38 CH2 TRP A 2 2.829 -7.498 1.973 1.00 32.42 C ATOM 0 H TRP A 2 2.253 -2.659 -3.240 1.00 3.13 H new ATOM 0 HA TRP A 2 4.711 -2.856 -1.699 1.00 72.04 H new ATOM 0 HB2 TRP A 2 2.593 -4.562 -2.348 1.00 4.35 H new ATOM 0 HB3 TRP A 2 3.899 -5.144 -3.361 1.00 4.35 H new ATOM 0 HD1 TRP A 2 6.405 -4.981 -1.542 1.00 75.13 H new ATOM 0 HE1 TRP A 2 6.641 -6.369 0.628 1.00 70.20 H new ATOM 0 HE3 TRP A 2 1.447 -5.877 -0.682 1.00 4.02 H new ATOM 0 HZ2 TRP A 2 4.910 -7.654 2.435 1.00 72.41 H new ATOM 0 HZ3 TRP A 2 0.812 -7.199 1.296 1.00 73.43 H new ATOM 0 HH2 TRP A 2 2.523 -8.074 2.834 1.00 32.42 H new ATOM 49 N SER A 3 6.230 -2.282 -3.601 1.00 13.33 N ATOM 50 CA SER A 3 7.244 -2.121 -4.636 1.00 71.30 C ATOM 51 C SER A 3 8.153 -3.345 -4.700 1.00 3.31 C ATOM 52 O SER A 3 9.242 -3.353 -4.125 1.00 11.14 O ATOM 53 CB SER A 3 8.077 -0.866 -4.373 1.00 42.42 C ATOM 54 OG SER A 3 7.246 0.253 -4.116 1.00 44.31 O ATOM 0 H SER A 3 6.401 -1.738 -2.755 1.00 13.33 H new ATOM 0 HA SER A 3 6.736 -2.016 -5.595 1.00 71.30 H new ATOM 0 HB2 SER A 3 8.737 -1.036 -3.522 1.00 42.42 H new ATOM 0 HB3 SER A 3 8.713 -0.661 -5.234 1.00 42.42 H new ATOM 0 HG SER A 3 7.802 1.042 -3.949 1.00 44.31 H new ATOM 60 N ILE A 4 7.698 -4.376 -5.403 1.00 63.13 N ATOM 61 CA ILE A 4 8.470 -5.604 -5.544 1.00 23.43 C ATOM 62 C ILE A 4 8.747 -5.915 -7.011 1.00 32.32 C ATOM 63 O ILE A 4 7.921 -6.520 -7.696 1.00 23.43 O ATOM 64 CB ILE A 4 7.743 -6.802 -4.905 1.00 22.50 C ATOM 65 CG1 ILE A 4 6.357 -6.978 -5.529 1.00 42.41 C ATOM 66 CG2 ILE A 4 7.632 -6.613 -3.400 1.00 21.25 C ATOM 67 CD1 ILE A 4 5.306 -7.440 -4.545 1.00 74.31 C ATOM 0 H ILE A 4 6.799 -4.385 -5.884 1.00 63.13 H new ATOM 0 HA ILE A 4 9.415 -5.444 -5.025 1.00 23.43 H new ATOM 0 HB ILE A 4 8.324 -7.704 -5.096 1.00 22.50 H new ATOM 0 HG12 ILE A 4 6.042 -6.031 -5.967 1.00 42.41 H new ATOM 0 HG13 ILE A 4 6.423 -7.700 -6.343 1.00 42.41 H new ATOM 0 HG21 ILE A 4 7.116 -7.468 -2.963 1.00 21.25 H new ATOM 0 HG22 ILE A 4 8.630 -6.532 -2.969 1.00 21.25 H new ATOM 0 HG23 ILE A 4 7.071 -5.703 -3.188 1.00 21.25 H new ATOM 0 HD11 ILE A 4 4.349 -7.543 -5.057 1.00 74.31 H new ATOM 0 HD12 ILE A 4 5.599 -8.402 -4.125 1.00 74.31 H new ATOM 0 HD13 ILE A 4 5.212 -6.708 -3.743 1.00 74.31 H new ATOM 79 N THR A 5 9.916 -5.499 -7.488 1.00 54.34 N ATOM 80 CA THR A 5 10.302 -5.733 -8.874 1.00 3.21 C ATOM 81 C THR A 5 10.888 -7.129 -9.053 1.00 11.31 C ATOM 82 O THR A 5 10.553 -7.837 -10.003 1.00 21.31 O ATOM 83 CB THR A 5 11.331 -4.691 -9.354 1.00 30.54 C ATOM 84 OG1 THR A 5 11.666 -4.930 -10.725 1.00 44.01 O ATOM 85 CG2 THR A 5 12.590 -4.743 -8.502 1.00 4.21 C ATOM 0 H THR A 5 10.612 -4.998 -6.935 1.00 54.34 H new ATOM 0 HA THR A 5 9.397 -5.642 -9.474 1.00 3.21 H new ATOM 0 HB THR A 5 10.886 -3.701 -9.257 1.00 30.54 H new ATOM 0 HG1 THR A 5 12.319 -4.263 -11.023 1.00 44.01 H new ATOM 0 HG21 THR A 5 13.302 -3.999 -8.859 1.00 4.21 H new ATOM 0 HG22 THR A 5 12.335 -4.532 -7.463 1.00 4.21 H new ATOM 0 HG23 THR A 5 13.036 -5.735 -8.572 1.00 4.21 H new ATOM 93 N THR A 6 11.765 -7.520 -8.133 1.00 72.13 N ATOM 94 CA THR A 6 12.398 -8.832 -8.190 1.00 54.20 C ATOM 95 C THR A 6 12.140 -9.622 -6.912 1.00 62.11 C ATOM 96 O THR A 6 11.949 -10.838 -6.951 1.00 43.12 O ATOM 97 CB THR A 6 13.918 -8.713 -8.409 1.00 74.14 C ATOM 98 OG1 THR A 6 14.209 -8.674 -9.811 1.00 14.41 O ATOM 99 CG2 THR A 6 14.650 -9.882 -7.767 1.00 51.40 C ATOM 0 H THR A 6 12.053 -6.947 -7.340 1.00 72.13 H new ATOM 0 HA THR A 6 11.957 -9.360 -9.036 1.00 54.20 H new ATOM 0 HB THR A 6 14.259 -7.790 -7.941 1.00 74.14 H new ATOM 0 HG1 THR A 6 15.177 -8.597 -9.942 1.00 14.41 H new ATOM 0 HG21 THR A 6 15.722 -9.776 -7.935 1.00 51.40 H new ATOM 0 HG22 THR A 6 14.450 -9.893 -6.696 1.00 51.40 H new ATOM 0 HG23 THR A 6 14.304 -10.816 -8.210 1.00 51.40 H new ATOM 107 N ILE A 7 12.136 -8.924 -5.781 1.00 72.44 N ATOM 108 CA ILE A 7 11.900 -9.562 -4.492 1.00 12.20 C ATOM 109 C ILE A 7 10.584 -10.333 -4.493 1.00 25.43 C ATOM 110 O ILE A 7 10.373 -11.222 -3.667 1.00 11.13 O ATOM 111 CB ILE A 7 11.876 -8.529 -3.349 1.00 74.35 C ATOM 112 CG1 ILE A 7 12.520 -9.114 -2.091 1.00 3.41 C ATOM 113 CG2 ILE A 7 10.448 -8.089 -3.064 1.00 13.30 C ATOM 114 CD1 ILE A 7 12.916 -8.067 -1.073 1.00 40.01 C ATOM 0 H ILE A 7 12.293 -7.917 -5.731 1.00 72.44 H new ATOM 0 HA ILE A 7 12.725 -10.256 -4.327 1.00 12.20 H new ATOM 0 HB ILE A 7 12.451 -7.655 -3.656 1.00 74.35 H new ATOM 0 HG12 ILE A 7 11.824 -9.814 -1.628 1.00 3.41 H new ATOM 0 HG13 ILE A 7 13.404 -9.684 -2.377 1.00 3.41 H new ATOM 0 HG21 ILE A 7 10.447 -7.359 -2.254 1.00 13.30 H new ATOM 0 HG22 ILE A 7 10.021 -7.638 -3.960 1.00 13.30 H new ATOM 0 HG23 ILE A 7 9.852 -8.954 -2.774 1.00 13.30 H new ATOM 0 HD11 ILE A 7 13.366 -8.553 -0.207 1.00 40.01 H new ATOM 0 HD12 ILE A 7 13.636 -7.380 -1.518 1.00 40.01 H new ATOM 0 HD13 ILE A 7 12.032 -7.512 -0.759 1.00 40.01 H new ATOM 126 N HIS A 8 9.703 -9.989 -5.427 1.00 23.34 N ATOM 127 CA HIS A 8 8.408 -10.651 -5.537 1.00 64.51 C ATOM 128 C HIS A 8 8.577 -12.167 -5.601 1.00 13.42 C ATOM 129 O HIS A 8 7.656 -12.917 -5.281 1.00 11.25 O ATOM 130 CB HIS A 8 7.663 -10.157 -6.777 1.00 41.10 C ATOM 131 CG HIS A 8 6.173 -10.241 -6.653 1.00 52.23 C ATOM 132 ND1 HIS A 8 5.309 -9.603 -7.518 1.00 73.23 N ATOM 133 CD2 HIS A 8 5.394 -10.894 -5.760 1.00 21.15 C ATOM 134 CE1 HIS A 8 4.063 -9.859 -7.161 1.00 30.31 C ATOM 135 NE2 HIS A 8 4.087 -10.641 -6.097 1.00 22.05 N ATOM 0 H HIS A 8 9.862 -9.256 -6.118 1.00 23.34 H new ATOM 0 HA HIS A 8 7.825 -10.405 -4.650 1.00 64.51 H new ATOM 0 HB2 HIS A 8 7.945 -9.123 -6.972 1.00 41.10 H new ATOM 0 HB3 HIS A 8 7.981 -10.743 -7.639 1.00 41.10 H new ATOM 0 HD1 HIS A 8 5.588 -9.024 -8.310 1.00 73.23 H new ATOM 0 HD2 HIS A 8 5.736 -11.501 -4.935 1.00 21.15 H new ATOM 0 HE1 HIS A 8 3.176 -9.491 -7.655 1.00 30.31 H new ATOM 143 N ASN A 9 9.759 -12.609 -6.017 1.00 51.21 N ATOM 144 CA ASN A 9 10.047 -14.034 -6.124 1.00 61.52 C ATOM 145 C ASN A 9 10.242 -14.655 -4.744 1.00 61.11 C ATOM 146 O ASN A 9 9.757 -15.754 -4.471 1.00 64.13 O ATOM 147 CB ASN A 9 11.296 -14.261 -6.979 1.00 11.24 C ATOM 148 CG ASN A 9 10.990 -14.250 -8.464 1.00 0.31 C ATOM 149 OD1 ASN A 9 11.336 -13.305 -9.173 1.00 51.22 O ATOM 150 ND2 ASN A 9 10.338 -15.303 -8.941 1.00 72.34 N ATOM 0 H ASN A 9 10.533 -12.001 -6.285 1.00 51.21 H new ATOM 0 HA ASN A 9 9.195 -14.516 -6.603 1.00 61.52 H new ATOM 0 HB2 ASN A 9 12.031 -13.487 -6.757 1.00 11.24 H new ATOM 0 HB3 ASN A 9 11.748 -15.216 -6.711 1.00 11.24 H new ATOM 0 HD21 ASN A 9 10.104 -15.352 -9.933 1.00 72.34 H new ATOM 0 HD22 ASN A 9 10.071 -16.064 -8.316 1.00 72.34 H new ATOM 157 N LEU A 10 10.954 -13.944 -3.877 1.00 42.11 N ATOM 158 CA LEU A 10 11.213 -14.424 -2.524 1.00 44.21 C ATOM 159 C LEU A 10 10.028 -14.136 -1.608 1.00 5.42 C ATOM 160 O LEU A 10 10.026 -14.522 -0.439 1.00 10.23 O ATOM 161 CB LEU A 10 12.477 -13.770 -1.963 1.00 43.22 C ATOM 162 CG LEU A 10 12.802 -14.081 -0.502 1.00 1.13 C ATOM 163 CD1 LEU A 10 12.776 -15.582 -0.257 1.00 2.41 C ATOM 164 CD2 LEU A 10 14.156 -13.500 -0.121 1.00 11.22 C ATOM 0 H LEU A 10 11.362 -13.033 -4.087 1.00 42.11 H new ATOM 0 HA LEU A 10 11.359 -15.503 -2.569 1.00 44.21 H new ATOM 0 HB2 LEU A 10 13.324 -14.078 -2.576 1.00 43.22 H new ATOM 0 HB3 LEU A 10 12.381 -12.690 -2.071 1.00 43.22 H new ATOM 0 HG LEU A 10 12.041 -13.618 0.126 1.00 1.13 H new ATOM 0 HD11 LEU A 10 13.010 -15.784 0.788 1.00 2.41 H new ATOM 0 HD12 LEU A 10 11.785 -15.971 -0.489 1.00 2.41 H new ATOM 0 HD13 LEU A 10 13.515 -16.068 -0.894 1.00 2.41 H new ATOM 0 HD21 LEU A 10 14.371 -13.731 0.922 1.00 11.22 H new ATOM 0 HD22 LEU A 10 14.929 -13.933 -0.755 1.00 11.22 H new ATOM 0 HD23 LEU A 10 14.139 -12.419 -0.257 1.00 11.22 H new ATOM 176 N PHE A 11 9.022 -13.456 -2.147 1.00 74.51 N ATOM 177 CA PHE A 11 7.830 -13.118 -1.379 1.00 15.45 C ATOM 178 C PHE A 11 6.626 -13.923 -1.859 1.00 13.04 C ATOM 179 O PHE A 11 5.890 -14.498 -1.056 1.00 62.01 O ATOM 180 CB PHE A 11 7.533 -11.621 -1.490 1.00 43.43 C ATOM 181 CG PHE A 11 8.225 -10.793 -0.445 1.00 41.01 C ATOM 182 CD1 PHE A 11 9.573 -10.494 -0.560 1.00 23.45 C ATOM 183 CD2 PHE A 11 7.527 -10.313 0.651 1.00 22.03 C ATOM 184 CE1 PHE A 11 10.212 -9.734 0.401 1.00 3.33 C ATOM 185 CE2 PHE A 11 8.161 -9.551 1.615 1.00 32.42 C ATOM 186 CZ PHE A 11 9.505 -9.261 1.489 1.00 0.42 C ATOM 0 H PHE A 11 9.009 -13.128 -3.113 1.00 74.51 H new ATOM 0 HA PHE A 11 8.019 -13.368 -0.335 1.00 15.45 H new ATOM 0 HB2 PHE A 11 7.834 -11.271 -2.477 1.00 43.43 H new ATOM 0 HB3 PHE A 11 6.457 -11.465 -1.411 1.00 43.43 H new ATOM 0 HD1 PHE A 11 10.130 -10.859 -1.410 1.00 23.45 H new ATOM 0 HD2 PHE A 11 6.475 -10.537 0.754 1.00 22.03 H new ATOM 0 HE1 PHE A 11 11.264 -9.510 0.301 1.00 3.33 H new ATOM 0 HE2 PHE A 11 7.606 -9.183 2.465 1.00 32.42 H new ATOM 0 HZ PHE A 11 10.003 -8.665 2.240 1.00 0.42 H new ATOM 196 N ARG A 12 6.431 -13.959 -3.173 1.00 3.32 N ATOM 197 CA ARG A 12 5.316 -14.691 -3.761 1.00 23.45 C ATOM 198 C ARG A 12 5.153 -16.056 -3.098 1.00 21.30 C ATOM 199 O ARG A 12 4.047 -16.592 -3.019 1.00 4.04 O ATOM 200 CB ARG A 12 5.529 -14.865 -5.265 1.00 62.34 C ATOM 201 CG ARG A 12 6.752 -15.698 -5.615 1.00 52.23 C ATOM 202 CD ARG A 12 6.982 -15.745 -7.118 1.00 21.23 C ATOM 203 NE ARG A 12 5.752 -16.030 -7.851 1.00 52.13 N ATOM 204 CZ ARG A 12 5.245 -17.250 -7.991 1.00 41.22 C ATOM 205 NH1 ARG A 12 5.860 -18.293 -7.450 1.00 14.42 N ATOM 206 NH2 ARG A 12 4.121 -17.429 -8.673 1.00 40.53 N ATOM 0 H ARG A 12 7.031 -13.489 -3.851 1.00 3.32 H new ATOM 0 HA ARG A 12 4.406 -14.114 -3.595 1.00 23.45 H new ATOM 0 HB2 ARG A 12 4.645 -15.334 -5.697 1.00 62.34 H new ATOM 0 HB3 ARG A 12 5.625 -13.882 -5.726 1.00 62.34 H new ATOM 0 HG2 ARG A 12 7.631 -15.280 -5.124 1.00 52.23 H new ATOM 0 HG3 ARG A 12 6.625 -16.711 -5.233 1.00 52.23 H new ATOM 0 HD2 ARG A 12 7.390 -14.791 -7.452 1.00 21.23 H new ATOM 0 HD3 ARG A 12 7.726 -16.508 -7.347 1.00 21.23 H new ATOM 0 HE ARG A 12 5.254 -15.249 -8.279 1.00 52.13 H new ATOM 0 HH11 ARG A 12 6.724 -18.160 -6.925 1.00 14.42 H new ATOM 0 HH12 ARG A 12 5.469 -19.229 -7.559 1.00 14.42 H new ATOM 0 HH21 ARG A 12 3.645 -16.629 -9.091 1.00 40.53 H new ATOM 0 HH22 ARG A 12 3.733 -18.366 -8.780 1.00 40.53 H new ATOM 220 N LYS A 13 6.262 -16.614 -2.624 1.00 32.31 N ATOM 221 CA LYS A 13 6.243 -17.916 -1.967 1.00 64.14 C ATOM 222 C LYS A 13 6.291 -17.761 -0.451 1.00 22.33 C ATOM 223 O LYS A 13 5.595 -18.470 0.278 1.00 2.42 O ATOM 224 CB LYS A 13 7.424 -18.766 -2.441 1.00 64.15 C ATOM 225 CG LYS A 13 7.121 -20.254 -2.493 1.00 5.44 C ATOM 226 CD LYS A 13 8.391 -21.084 -2.414 1.00 23.33 C ATOM 227 CE LYS A 13 8.365 -22.238 -3.404 1.00 73.41 C ATOM 228 NZ LYS A 13 8.451 -21.763 -4.813 1.00 13.34 N ATOM 0 H LYS A 13 7.185 -16.185 -2.683 1.00 32.31 H new ATOM 0 HA LYS A 13 5.312 -18.417 -2.234 1.00 64.14 H new ATOM 0 HB2 LYS A 13 7.727 -18.431 -3.433 1.00 64.15 H new ATOM 0 HB3 LYS A 13 8.271 -18.599 -1.775 1.00 64.15 H new ATOM 0 HG2 LYS A 13 6.459 -20.521 -1.669 1.00 5.44 H new ATOM 0 HG3 LYS A 13 6.590 -20.486 -3.416 1.00 5.44 H new ATOM 0 HD2 LYS A 13 9.254 -20.450 -2.615 1.00 23.33 H new ATOM 0 HD3 LYS A 13 8.510 -21.473 -1.403 1.00 23.33 H new ATOM 0 HE2 LYS A 13 9.196 -22.913 -3.197 1.00 73.41 H new ATOM 0 HE3 LYS A 13 7.448 -22.811 -3.269 1.00 73.41 H new ATOM 0 HZ1 LYS A 13 8.767 -22.543 -5.424 1.00 13.34 H new ATOM 0 HZ2 LYS A 13 7.515 -21.435 -5.127 1.00 13.34 H new ATOM 0 HZ3 LYS A 13 9.131 -20.978 -4.874 1.00 13.34 H new ATOM 242 N LEU A 14 7.115 -16.831 0.019 1.00 51.23 N ATOM 243 CA LEU A 14 7.252 -16.582 1.449 1.00 2.25 C ATOM 244 C LEU A 14 5.955 -16.030 2.033 1.00 5.01 C ATOM 245 O LEU A 14 5.421 -16.566 3.005 1.00 42.51 O ATOM 246 CB LEU A 14 8.399 -15.603 1.709 1.00 32.11 C ATOM 247 CG LEU A 14 8.415 -14.938 3.086 1.00 54.22 C ATOM 248 CD1 LEU A 14 8.050 -15.942 4.168 1.00 24.02 C ATOM 249 CD2 LEU A 14 9.778 -14.321 3.365 1.00 73.34 C ATOM 0 H LEU A 14 7.698 -16.237 -0.570 1.00 51.23 H new ATOM 0 HA LEU A 14 7.474 -17.531 1.938 1.00 2.25 H new ATOM 0 HB2 LEU A 14 9.341 -16.134 1.573 1.00 32.11 H new ATOM 0 HB3 LEU A 14 8.362 -14.821 0.950 1.00 32.11 H new ATOM 0 HG LEU A 14 7.670 -14.142 3.092 1.00 54.22 H new ATOM 0 HD11 LEU A 14 8.067 -15.451 5.141 1.00 24.02 H new ATOM 0 HD12 LEU A 14 7.052 -16.336 3.977 1.00 24.02 H new ATOM 0 HD13 LEU A 14 8.770 -16.761 4.163 1.00 24.02 H new ATOM 0 HD21 LEU A 14 9.771 -13.852 4.349 1.00 73.34 H new ATOM 0 HD22 LEU A 14 10.542 -15.098 3.339 1.00 73.34 H new ATOM 0 HD23 LEU A 14 9.999 -13.570 2.607 1.00 73.34 H new ATOM 261 N THR A 15 5.452 -14.956 1.432 1.00 32.23 N ATOM 262 CA THR A 15 4.217 -14.332 1.891 1.00 23.21 C ATOM 263 C THR A 15 3.012 -14.871 1.128 1.00 4.23 C ATOM 264 O THR A 15 1.962 -14.231 1.076 1.00 54.05 O ATOM 265 CB THR A 15 4.269 -12.801 1.732 1.00 72.02 C ATOM 266 OG1 THR A 15 3.062 -12.215 2.233 1.00 20.40 O ATOM 267 CG2 THR A 15 4.458 -12.415 0.273 1.00 51.23 C ATOM 0 H THR A 15 5.881 -14.500 0.626 1.00 32.23 H new ATOM 0 HA THR A 15 4.113 -14.577 2.948 1.00 23.21 H new ATOM 0 HB THR A 15 5.118 -12.427 2.304 1.00 72.02 H new ATOM 0 HG1 THR A 15 2.290 -12.637 1.801 1.00 20.40 H new ATOM 0 HG21 THR A 15 4.492 -11.329 0.185 1.00 51.23 H new ATOM 0 HG22 THR A 15 5.392 -12.838 -0.097 1.00 51.23 H new ATOM 0 HG23 THR A 15 3.626 -12.801 -0.316 1.00 51.23 H new ATOM 275 N HIS A 16 3.171 -16.052 0.538 1.00 12.54 N ATOM 276 CA HIS A 16 2.094 -16.677 -0.221 1.00 61.22 C ATOM 277 C HIS A 16 0.806 -16.719 0.596 1.00 62.42 C ATOM 278 O HIS A 16 -0.291 -16.773 0.040 1.00 11.22 O ATOM 279 CB HIS A 16 2.493 -18.093 -0.640 1.00 53.51 C ATOM 280 CG HIS A 16 1.537 -18.723 -1.606 1.00 44.43 C ATOM 281 ND1 HIS A 16 0.788 -19.840 -1.304 1.00 2.14 N ATOM 282 CD2 HIS A 16 1.210 -18.384 -2.875 1.00 70.44 C ATOM 283 CE1 HIS A 16 0.043 -20.163 -2.345 1.00 54.22 C ATOM 284 NE2 HIS A 16 0.279 -19.295 -3.312 1.00 44.12 N ATOM 0 H HIS A 16 4.034 -16.594 0.571 1.00 12.54 H new ATOM 0 HA HIS A 16 1.917 -16.078 -1.114 1.00 61.22 H new ATOM 0 HB2 HIS A 16 3.485 -18.064 -1.090 1.00 53.51 H new ATOM 0 HB3 HIS A 16 2.564 -18.720 0.249 1.00 53.51 H new ATOM 0 HD2 HIS A 16 1.607 -17.553 -3.439 1.00 70.44 H new ATOM 0 HE1 HIS A 16 -0.643 -20.996 -2.397 1.00 54.22 H new ATOM 0 HE2 HIS A 16 -0.159 -19.300 -4.233 1.00 44.12 H new ATOM 292 N ARG A 17 0.948 -16.696 1.917 1.00 42.10 N ATOM 293 CA ARG A 17 -0.204 -16.734 2.810 1.00 44.51 C ATOM 294 C ARG A 17 -1.064 -15.484 2.641 1.00 64.51 C ATOM 295 O ARG A 17 -2.271 -15.511 2.885 1.00 63.02 O ATOM 296 CB ARG A 17 0.255 -16.857 4.264 1.00 4.20 C ATOM 297 CG ARG A 17 0.931 -18.181 4.579 1.00 23.22 C ATOM 298 CD ARG A 17 2.332 -17.974 5.134 1.00 13.34 C ATOM 299 NE ARG A 17 3.029 -19.239 5.347 1.00 21.12 N ATOM 300 CZ ARG A 17 4.141 -19.354 6.065 1.00 41.31 C ATOM 301 NH1 ARG A 17 4.679 -18.285 6.636 1.00 53.31 N ATOM 302 NH2 ARG A 17 4.717 -20.540 6.213 1.00 43.21 N ATOM 0 H ARG A 17 1.849 -16.651 2.393 1.00 42.10 H new ATOM 0 HA ARG A 17 -0.805 -17.606 2.551 1.00 44.51 H new ATOM 0 HB2 ARG A 17 0.945 -16.044 4.488 1.00 4.20 H new ATOM 0 HB3 ARG A 17 -0.607 -16.734 4.920 1.00 4.20 H new ATOM 0 HG2 ARG A 17 0.331 -18.734 5.301 1.00 23.22 H new ATOM 0 HG3 ARG A 17 0.983 -18.788 3.675 1.00 23.22 H new ATOM 0 HD2 ARG A 17 2.907 -17.355 4.445 1.00 13.34 H new ATOM 0 HD3 ARG A 17 2.272 -17.430 6.077 1.00 13.34 H new ATOM 0 HE ARG A 17 2.641 -20.081 4.921 1.00 21.12 H new ATOM 0 HH11 ARG A 17 4.239 -17.372 6.525 1.00 53.31 H new ATOM 0 HH12 ARG A 17 5.533 -18.376 7.187 1.00 53.31 H new ATOM 0 HH21 ARG A 17 4.306 -21.365 5.775 1.00 43.21 H new ATOM 0 HH22 ARG A 17 5.571 -20.627 6.764 1.00 43.21 H new ATOM 316 N LEU A 18 -0.435 -14.392 2.223 1.00 44.32 N ATOM 317 CA LEU A 18 -1.142 -13.132 2.021 1.00 3.34 C ATOM 318 C LEU A 18 -1.212 -12.778 0.539 1.00 11.44 C ATOM 319 O LEU A 18 -2.198 -12.206 0.073 1.00 61.20 O ATOM 320 CB LEU A 18 -0.450 -12.007 2.794 1.00 52.11 C ATOM 321 CG LEU A 18 -0.639 -10.596 2.237 1.00 43.53 C ATOM 322 CD1 LEU A 18 -2.114 -10.229 2.200 1.00 52.12 C ATOM 323 CD2 LEU A 18 0.143 -9.586 3.065 1.00 31.31 C ATOM 0 H LEU A 18 0.563 -14.353 2.017 1.00 44.32 H new ATOM 0 HA LEU A 18 -2.159 -13.250 2.395 1.00 3.34 H new ATOM 0 HB2 LEU A 18 -0.813 -12.022 3.822 1.00 52.11 H new ATOM 0 HB3 LEU A 18 0.618 -12.222 2.830 1.00 52.11 H new ATOM 0 HG LEU A 18 -0.255 -10.575 1.217 1.00 43.53 H new ATOM 0 HD11 LEU A 18 -2.228 -9.221 1.801 1.00 52.12 H new ATOM 0 HD12 LEU A 18 -2.649 -10.934 1.564 1.00 52.12 H new ATOM 0 HD13 LEU A 18 -2.524 -10.268 3.209 1.00 52.12 H new ATOM 0 HD21 LEU A 18 -0.003 -8.587 2.654 1.00 31.31 H new ATOM 0 HD22 LEU A 18 -0.210 -9.609 4.096 1.00 31.31 H new ATOM 0 HD23 LEU A 18 1.203 -9.837 3.039 1.00 31.31 H new ATOM 335 N PHE A 19 -0.161 -13.123 -0.197 1.00 3.44 N ATOM 336 CA PHE A 19 -0.104 -12.842 -1.627 1.00 25.44 C ATOM 337 C PHE A 19 -0.581 -14.045 -2.436 1.00 11.41 C ATOM 338 O PHE A 19 -0.233 -14.195 -3.607 1.00 74.52 O ATOM 339 CB PHE A 19 1.322 -12.470 -2.038 1.00 63.12 C ATOM 340 CG PHE A 19 1.493 -11.012 -2.355 1.00 43.04 C ATOM 341 CD1 PHE A 19 0.925 -10.042 -1.546 1.00 12.12 C ATOM 342 CD2 PHE A 19 2.222 -10.611 -3.464 1.00 22.44 C ATOM 343 CE1 PHE A 19 1.081 -8.699 -1.835 1.00 35.24 C ATOM 344 CE2 PHE A 19 2.382 -9.270 -3.757 1.00 73.32 C ATOM 345 CZ PHE A 19 1.809 -8.313 -2.942 1.00 61.14 C ATOM 0 H PHE A 19 0.663 -13.597 0.173 1.00 3.44 H new ATOM 0 HA PHE A 19 -0.766 -12.001 -1.834 1.00 25.44 H new ATOM 0 HB2 PHE A 19 2.006 -12.741 -1.234 1.00 63.12 H new ATOM 0 HB3 PHE A 19 1.606 -13.059 -2.910 1.00 63.12 H new ATOM 0 HD1 PHE A 19 0.353 -10.338 -0.679 1.00 12.12 H new ATOM 0 HD2 PHE A 19 2.670 -11.355 -4.106 1.00 22.44 H new ATOM 0 HE1 PHE A 19 0.634 -7.953 -1.195 1.00 35.24 H new ATOM 0 HE2 PHE A 19 2.955 -8.970 -4.622 1.00 73.32 H new ATOM 0 HZ PHE A 19 1.931 -7.265 -3.171 1.00 61.14 H new ATOM 355 N ARG A 20 -1.379 -14.897 -1.802 1.00 75.42 N ATOM 356 CA ARG A 20 -1.904 -16.087 -2.462 1.00 23.33 C ATOM 357 C ARG A 20 -2.559 -15.728 -3.792 1.00 45.52 C ATOM 358 O ARG A 20 -2.558 -16.524 -4.731 1.00 42.21 O ATOM 359 CB ARG A 20 -2.916 -16.794 -1.558 1.00 5.44 C ATOM 360 CG ARG A 20 -4.256 -16.083 -1.473 1.00 14.03 C ATOM 361 CD ARG A 20 -4.933 -16.328 -0.133 1.00 2.32 C ATOM 362 NE ARG A 20 -5.885 -17.433 -0.194 1.00 70.32 N ATOM 363 CZ ARG A 20 -6.841 -17.631 0.707 1.00 40.33 C ATOM 364 NH1 ARG A 20 -6.971 -16.801 1.733 1.00 53.15 N ATOM 365 NH2 ARG A 20 -7.669 -18.660 0.582 1.00 14.32 N ATOM 0 H ARG A 20 -1.676 -14.786 -0.833 1.00 75.42 H new ATOM 0 HA ARG A 20 -1.069 -16.760 -2.658 1.00 23.33 H new ATOM 0 HB2 ARG A 20 -3.075 -17.807 -1.927 1.00 5.44 H new ATOM 0 HB3 ARG A 20 -2.496 -16.882 -0.556 1.00 5.44 H new ATOM 0 HG2 ARG A 20 -4.111 -15.012 -1.618 1.00 14.03 H new ATOM 0 HG3 ARG A 20 -4.904 -16.429 -2.278 1.00 14.03 H new ATOM 0 HD2 ARG A 20 -4.176 -16.543 0.621 1.00 2.32 H new ATOM 0 HD3 ARG A 20 -5.450 -15.422 0.183 1.00 2.32 H new ATOM 0 HE ARG A 20 -5.812 -18.089 -0.971 1.00 70.32 H new ATOM 0 HH11 ARG A 20 -6.336 -16.009 1.832 1.00 53.15 H new ATOM 0 HH12 ARG A 20 -7.706 -16.955 2.424 1.00 53.15 H new ATOM 0 HH21 ARG A 20 -7.572 -19.300 -0.206 1.00 14.32 H new ATOM 0 HH22 ARG A 20 -8.403 -18.811 1.274 1.00 14.32 H new ATOM 379 N ARG A 21 -3.117 -14.524 -3.865 1.00 2.44 N ATOM 380 CA ARG A 21 -3.777 -14.059 -5.079 1.00 24.21 C ATOM 381 C ARG A 21 -2.752 -13.714 -6.156 1.00 75.11 C ATOM 382 O ARG A 21 -2.591 -14.449 -7.131 1.00 1.33 O ATOM 383 CB ARG A 21 -4.646 -12.837 -4.777 1.00 33.52 C ATOM 384 CG ARG A 21 -3.857 -11.634 -4.288 1.00 51.11 C ATOM 385 CD ARG A 21 -4.341 -11.167 -2.924 1.00 25.42 C ATOM 386 NE ARG A 21 -3.942 -9.791 -2.643 1.00 53.44 N ATOM 387 CZ ARG A 21 -4.239 -9.155 -1.516 1.00 15.24 C ATOM 388 NH1 ARG A 21 -4.934 -9.769 -0.568 1.00 23.04 N ATOM 389 NH2 ARG A 21 -3.842 -7.902 -1.334 1.00 64.11 N ATOM 0 H ARG A 21 -3.125 -13.853 -3.097 1.00 2.44 H new ATOM 0 HA ARG A 21 -4.411 -14.864 -5.449 1.00 24.21 H new ATOM 0 HB2 ARG A 21 -5.194 -12.560 -5.678 1.00 33.52 H new ATOM 0 HB3 ARG A 21 -5.387 -13.106 -4.024 1.00 33.52 H new ATOM 0 HG2 ARG A 21 -2.799 -11.890 -4.232 1.00 51.11 H new ATOM 0 HG3 ARG A 21 -3.950 -10.820 -5.007 1.00 51.11 H new ATOM 0 HD2 ARG A 21 -5.427 -11.246 -2.878 1.00 25.42 H new ATOM 0 HD3 ARG A 21 -3.941 -11.825 -2.153 1.00 25.42 H new ATOM 0 HE ARG A 21 -3.405 -9.291 -3.352 1.00 53.44 H new ATOM 0 HH11 ARG A 21 -5.242 -10.732 -0.704 1.00 23.04 H new ATOM 0 HH12 ARG A 21 -5.161 -9.278 0.297 1.00 23.04 H new ATOM 0 HH21 ARG A 21 -3.308 -7.426 -2.061 1.00 64.11 H new ATOM 0 HH22 ARG A 21 -4.071 -7.415 -0.467 1.00 64.11 H new TER 403 ARG A 21