USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 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+ -175:sc= 0 (180deg=-0.0459) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.343 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-4.8!) USER MOD Single : A 9 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.63) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -57:sc= 0.298 USER MOD Single : A 16 HIS : no HE2:sc= -0.878 K(o=-0.88,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.745 -1.130 -0.884 1.00 3.44 N ATOM 2 CA ARG A 1 1.556 -0.886 -2.070 1.00 63.44 C ATOM 3 C ARG A 1 2.867 -1.665 -2.002 1.00 41.50 C ATOM 4 O ARG A 1 3.902 -1.123 -1.614 1.00 1.11 O ATOM 5 CB ARG A 1 1.845 0.608 -2.219 1.00 44.42 C ATOM 6 CG ARG A 1 0.596 1.455 -2.401 1.00 3.23 C ATOM 7 CD ARG A 1 0.900 2.743 -3.151 1.00 22.42 C ATOM 8 NE ARG A 1 1.068 3.877 -2.246 1.00 61.31 N ATOM 9 CZ ARG A 1 1.513 5.067 -2.634 1.00 72.21 C ATOM 10 NH1 ARG A 1 1.832 5.277 -3.904 1.00 1.24 N ATOM 11 NH2 ARG A 1 1.638 6.050 -1.751 1.00 64.54 N ATOM 0 H1 ARG A 1 -0.176 -0.659 -0.990 1.00 3.44 H new ATOM 0 H2 ARG A 1 0.599 -2.153 -0.768 1.00 3.44 H new ATOM 0 H3 ARG A 1 1.232 -0.753 -0.046 1.00 3.44 H new ATOM 0 HA ARG A 1 0.995 -1.228 -2.939 1.00 63.44 H new ATOM 0 HB2 ARG A 1 2.384 0.955 -1.337 1.00 44.42 H new ATOM 0 HB3 ARG A 1 2.504 0.758 -3.074 1.00 44.42 H new ATOM 0 HG2 ARG A 1 -0.156 0.884 -2.946 1.00 3.23 H new ATOM 0 HG3 ARG A 1 0.171 1.692 -1.426 1.00 3.23 H new ATOM 0 HD2 ARG A 1 1.807 2.613 -3.742 1.00 22.42 H new ATOM 0 HD3 ARG A 1 0.091 2.954 -3.851 1.00 22.42 H new ATOM 0 HE ARG A 1 0.831 3.748 -1.262 1.00 61.31 H new ATOM 0 HH11 ARG A 1 1.736 4.524 -4.585 1.00 1.24 H new ATOM 0 HH12 ARG A 1 2.173 6.192 -4.200 1.00 1.24 H new ATOM 0 HH21 ARG A 1 1.392 5.892 -0.774 1.00 64.54 H new ATOM 0 HH22 ARG A 1 1.980 6.963 -2.050 1.00 64.54 H new ATOM 25 N TRP A 2 2.814 -2.936 -2.381 1.00 22.31 N ATOM 26 CA TRP A 2 3.997 -3.789 -2.362 1.00 24.01 C ATOM 27 C TRP A 2 4.792 -3.647 -3.655 1.00 53.25 C ATOM 28 O TRP A 2 4.434 -4.226 -4.681 1.00 63.20 O ATOM 29 CB TRP A 2 3.595 -5.250 -2.154 1.00 0.00 C ATOM 30 CG TRP A 2 4.414 -5.949 -1.111 1.00 14.10 C ATOM 31 CD1 TRP A 2 5.774 -5.933 -0.990 1.00 72.02 C ATOM 32 CD2 TRP A 2 3.924 -6.768 -0.044 1.00 35.01 C ATOM 33 NE1 TRP A 2 6.159 -6.693 0.088 1.00 71.01 N ATOM 34 CE2 TRP A 2 5.043 -7.215 0.686 1.00 75.34 C ATOM 35 CE3 TRP A 2 2.649 -7.165 0.368 1.00 74.52 C ATOM 36 CZ2 TRP A 2 4.922 -8.040 1.801 1.00 65.12 C ATOM 37 CZ3 TRP A 2 2.531 -7.984 1.475 1.00 62.34 C ATOM 38 CH2 TRP A 2 3.662 -8.414 2.181 1.00 3.14 C ATOM 0 H TRP A 2 1.965 -3.399 -2.705 1.00 22.31 H new ATOM 0 HA TRP A 2 4.629 -3.472 -1.532 1.00 24.01 H new ATOM 0 HB2 TRP A 2 2.544 -5.293 -1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.691 -5.784 -3.099 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.448 -5.401 -1.645 1.00 72.02 H new ATOM 0 HE1 TRP A 2 7.120 -6.844 0.393 1.00 71.01 H new ATOM 0 HE3 TRP A 2 1.771 -6.838 -0.169 1.00 74.52 H new ATOM 0 HZ2 TRP A 2 5.792 -8.373 2.347 1.00 65.12 H new ATOM 0 HZ3 TRP A 2 1.550 -8.298 1.801 1.00 62.34 H new ATOM 0 HH2 TRP A 2 3.537 -9.053 3.042 1.00 3.14 H new ATOM 49 N SER A 3 5.871 -2.873 -3.600 1.00 51.33 N ATOM 50 CA SER A 3 6.714 -2.652 -4.769 1.00 51.14 C ATOM 51 C SER A 3 7.864 -3.653 -4.806 1.00 64.15 C ATOM 52 O SER A 3 8.959 -3.376 -4.315 1.00 12.22 O ATOM 53 CB SER A 3 7.265 -1.225 -4.765 1.00 52.41 C ATOM 54 OG SER A 3 6.312 -0.312 -4.249 1.00 13.30 O ATOM 0 H SER A 3 6.182 -2.388 -2.758 1.00 51.33 H new ATOM 0 HA SER A 3 6.102 -2.795 -5.660 1.00 51.14 H new ATOM 0 HB2 SER A 3 8.174 -1.185 -4.165 1.00 52.41 H new ATOM 0 HB3 SER A 3 7.539 -0.935 -5.779 1.00 52.41 H new ATOM 0 HG SER A 3 6.689 0.593 -4.255 1.00 13.30 H new ATOM 60 N ILE A 4 7.608 -4.818 -5.393 1.00 2.34 N ATOM 61 CA ILE A 4 8.622 -5.860 -5.495 1.00 72.11 C ATOM 62 C ILE A 4 8.892 -6.223 -6.951 1.00 73.23 C ATOM 63 O ILE A 4 8.184 -7.041 -7.541 1.00 50.41 O ATOM 64 CB ILE A 4 8.203 -7.130 -4.730 1.00 41.33 C ATOM 65 CG1 ILE A 4 6.779 -7.536 -5.114 1.00 13.01 C ATOM 66 CG2 ILE A 4 8.309 -6.903 -3.230 1.00 23.23 C ATOM 67 CD1 ILE A 4 5.715 -6.902 -4.245 1.00 51.34 C ATOM 0 H ILE A 4 6.708 -5.063 -5.805 1.00 2.34 H new ATOM 0 HA ILE A 4 9.532 -5.460 -5.048 1.00 72.11 H new ATOM 0 HB ILE A 4 8.878 -7.941 -5.003 1.00 41.33 H new ATOM 0 HG12 ILE A 4 6.599 -7.261 -6.153 1.00 13.01 H new ATOM 0 HG13 ILE A 4 6.690 -8.620 -5.051 1.00 13.01 H new ATOM 0 HG21 ILE A 4 8.010 -7.809 -2.703 1.00 23.23 H new ATOM 0 HG22 ILE A 4 9.339 -6.656 -2.971 1.00 23.23 H new ATOM 0 HG23 ILE A 4 7.655 -6.081 -2.939 1.00 23.23 H new ATOM 0 HD11 ILE A 4 4.731 -7.234 -4.574 1.00 51.34 H new ATOM 0 HD12 ILE A 4 5.869 -7.197 -3.207 1.00 51.34 H new ATOM 0 HD13 ILE A 4 5.778 -5.817 -4.327 1.00 51.34 H new ATOM 79 N THR A 5 9.922 -5.611 -7.527 1.00 60.31 N ATOM 80 CA THR A 5 10.287 -5.870 -8.914 1.00 52.12 C ATOM 81 C THR A 5 10.526 -7.357 -9.152 1.00 10.43 C ATOM 82 O THR A 5 9.667 -8.057 -9.689 1.00 11.22 O ATOM 83 CB THR A 5 11.551 -5.087 -9.318 1.00 75.31 C ATOM 84 OG1 THR A 5 12.263 -5.799 -10.336 1.00 23.23 O ATOM 85 CG2 THR A 5 12.457 -4.866 -8.117 1.00 23.42 C ATOM 0 H THR A 5 10.518 -4.932 -7.054 1.00 60.31 H new ATOM 0 HA THR A 5 9.450 -5.537 -9.528 1.00 52.12 H new ATOM 0 HB THR A 5 11.243 -4.115 -9.703 1.00 75.31 H new ATOM 0 HG1 THR A 5 13.064 -5.294 -10.589 1.00 23.23 H new ATOM 0 HG21 THR A 5 13.343 -4.311 -8.427 1.00 23.42 H new ATOM 0 HG22 THR A 5 11.921 -4.298 -7.356 1.00 23.42 H new ATOM 0 HG23 THR A 5 12.758 -5.830 -7.706 1.00 23.42 H new ATOM 93 N THR A 6 11.699 -7.835 -8.748 1.00 11.32 N ATOM 94 CA THR A 6 12.051 -9.239 -8.917 1.00 43.41 C ATOM 95 C THR A 6 11.943 -9.996 -7.598 1.00 45.53 C ATOM 96 O THR A 6 11.579 -11.171 -7.575 1.00 32.40 O ATOM 97 CB THR A 6 13.480 -9.396 -9.471 1.00 71.41 C ATOM 98 OG1 THR A 6 13.452 -9.400 -10.903 1.00 25.52 O ATOM 99 CG2 THR A 6 14.117 -10.683 -8.967 1.00 53.24 C ATOM 0 H THR A 6 12.421 -7.270 -8.301 1.00 11.32 H new ATOM 0 HA THR A 6 11.343 -9.659 -9.632 1.00 43.41 H new ATOM 0 HB THR A 6 14.077 -8.553 -9.122 1.00 71.41 H new ATOM 0 HG1 THR A 6 14.364 -9.498 -11.248 1.00 25.52 H new ATOM 0 HG21 THR A 6 15.125 -10.772 -9.371 1.00 53.24 H new ATOM 0 HG22 THR A 6 14.163 -10.664 -7.878 1.00 53.24 H new ATOM 0 HG23 THR A 6 13.520 -11.536 -9.290 1.00 53.24 H new ATOM 107 N ILE A 7 12.262 -9.314 -6.503 1.00 30.41 N ATOM 108 CA ILE A 7 12.199 -9.923 -5.180 1.00 33.20 C ATOM 109 C ILE A 7 10.844 -10.581 -4.942 1.00 71.41 C ATOM 110 O ILE A 7 10.709 -11.458 -4.087 1.00 52.24 O ATOM 111 CB ILE A 7 12.455 -8.886 -4.070 1.00 60.43 C ATOM 112 CG1 ILE A 7 12.939 -9.581 -2.796 1.00 0.44 C ATOM 113 CG2 ILE A 7 11.193 -8.082 -3.795 1.00 44.14 C ATOM 114 CD1 ILE A 7 13.564 -8.636 -1.793 1.00 42.12 C ATOM 0 H ILE A 7 12.566 -8.340 -6.506 1.00 30.41 H new ATOM 0 HA ILE A 7 12.981 -10.682 -5.144 1.00 33.20 H new ATOM 0 HB ILE A 7 13.233 -8.200 -4.405 1.00 60.43 H new ATOM 0 HG12 ILE A 7 12.097 -10.091 -2.327 1.00 0.44 H new ATOM 0 HG13 ILE A 7 13.667 -10.347 -3.064 1.00 0.44 H new ATOM 0 HG21 ILE A 7 11.390 -7.354 -3.008 1.00 44.14 H new ATOM 0 HG22 ILE A 7 10.888 -7.562 -4.703 1.00 44.14 H new ATOM 0 HG23 ILE A 7 10.396 -8.754 -3.476 1.00 44.14 H new ATOM 0 HD11 ILE A 7 13.884 -9.197 -0.915 1.00 42.12 H new ATOM 0 HD12 ILE A 7 14.426 -8.145 -2.244 1.00 42.12 H new ATOM 0 HD13 ILE A 7 12.832 -7.884 -1.496 1.00 42.12 H new ATOM 126 N HIS A 8 9.842 -10.155 -5.705 1.00 5.41 N ATOM 127 CA HIS A 8 8.497 -10.704 -5.579 1.00 64.50 C ATOM 128 C HIS A 8 8.537 -12.228 -5.517 1.00 60.44 C ATOM 129 O HIS A 8 7.675 -12.857 -4.905 1.00 11.10 O ATOM 130 CB HIS A 8 7.627 -10.252 -6.752 1.00 31.31 C ATOM 131 CG HIS A 8 6.171 -10.551 -6.567 1.00 70.34 C ATOM 132 ND1 HIS A 8 5.229 -10.339 -7.551 1.00 55.13 N ATOM 133 CD2 HIS A 8 5.498 -11.051 -5.505 1.00 75.10 C ATOM 134 CE1 HIS A 8 4.038 -10.693 -7.101 1.00 61.45 C ATOM 135 NE2 HIS A 8 4.174 -11.130 -5.862 1.00 51.41 N ATOM 0 H HIS A 8 9.937 -9.431 -6.417 1.00 5.41 H new ATOM 0 HA HIS A 8 8.064 -10.331 -4.651 1.00 64.50 H new ATOM 0 HB2 HIS A 8 7.754 -9.179 -6.896 1.00 31.31 H new ATOM 0 HB3 HIS A 8 7.977 -10.739 -7.662 1.00 31.31 H new ATOM 0 HD2 HIS A 8 5.923 -11.335 -4.554 1.00 75.10 H new ATOM 0 HE1 HIS A 8 3.111 -10.635 -7.652 1.00 61.45 H new ATOM 0 HE2 HIS A 8 3.419 -11.471 -5.267 1.00 51.41 H new ATOM 143 N ASN A 9 9.543 -12.816 -6.157 1.00 3.21 N ATOM 144 CA ASN A 9 9.694 -14.266 -6.176 1.00 23.23 C ATOM 145 C ASN A 9 9.961 -14.804 -4.773 1.00 14.31 C ATOM 146 O ASN A 9 9.365 -15.797 -4.353 1.00 63.02 O ATOM 147 CB ASN A 9 10.834 -14.669 -7.113 1.00 63.13 C ATOM 148 CG ASN A 9 10.348 -15.477 -8.301 1.00 0.10 C ATOM 149 OD1 ASN A 9 10.205 -16.697 -8.219 1.00 42.03 O ATOM 150 ND2 ASN A 9 10.091 -14.798 -9.413 1.00 3.11 N ATOM 0 H ASN A 9 10.266 -12.310 -6.669 1.00 3.21 H new ATOM 0 HA ASN A 9 8.762 -14.698 -6.541 1.00 23.23 H new ATOM 0 HB2 ASN A 9 11.341 -13.773 -7.470 1.00 63.13 H new ATOM 0 HB3 ASN A 9 11.569 -15.251 -6.557 1.00 63.13 H new ATOM 0 HD21 ASN A 9 9.761 -15.288 -10.245 1.00 3.11 H new ATOM 0 HD22 ASN A 9 10.224 -13.787 -9.435 1.00 3.11 H new ATOM 157 N LEU A 10 10.858 -14.141 -4.052 1.00 10.31 N ATOM 158 CA LEU A 10 11.203 -14.551 -2.695 1.00 44.42 C ATOM 159 C LEU A 10 10.053 -14.274 -1.733 1.00 54.11 C ATOM 160 O LEU A 10 10.072 -14.712 -0.583 1.00 5.14 O ATOM 161 CB LEU A 10 12.463 -13.820 -2.226 1.00 33.14 C ATOM 162 CG LEU A 10 12.798 -13.948 -0.739 1.00 70.12 C ATOM 163 CD1 LEU A 10 12.929 -15.411 -0.346 1.00 34.25 C ATOM 164 CD2 LEU A 10 14.077 -13.190 -0.414 1.00 32.12 C ATOM 0 H LEU A 10 11.360 -13.317 -4.384 1.00 10.31 H new ATOM 0 HA LEU A 10 11.394 -15.624 -2.703 1.00 44.42 H new ATOM 0 HB2 LEU A 10 13.310 -14.191 -2.802 1.00 33.14 H new ATOM 0 HB3 LEU A 10 12.355 -12.762 -2.464 1.00 33.14 H new ATOM 0 HG LEU A 10 11.983 -13.510 -0.163 1.00 70.12 H new ATOM 0 HD11 LEU A 10 13.168 -15.483 0.715 1.00 34.25 H new ATOM 0 HD12 LEU A 10 11.989 -15.926 -0.542 1.00 34.25 H new ATOM 0 HD13 LEU A 10 13.725 -15.874 -0.929 1.00 34.25 H new ATOM 0 HD21 LEU A 10 14.300 -13.292 0.648 1.00 32.12 H new ATOM 0 HD22 LEU A 10 14.901 -13.599 -0.999 1.00 32.12 H new ATOM 0 HD23 LEU A 10 13.947 -12.136 -0.658 1.00 32.12 H new ATOM 176 N PHE A 11 9.049 -13.546 -2.212 1.00 65.04 N ATOM 177 CA PHE A 11 7.889 -13.212 -1.395 1.00 52.24 C ATOM 178 C PHE A 11 6.697 -14.094 -1.757 1.00 2.05 C ATOM 179 O PHE A 11 5.965 -14.556 -0.881 1.00 25.10 O ATOM 180 CB PHE A 11 7.519 -11.738 -1.575 1.00 4.10 C ATOM 181 CG PHE A 11 8.401 -10.800 -0.800 1.00 60.35 C ATOM 182 CD1 PHE A 11 8.200 -10.601 0.556 1.00 50.42 C ATOM 183 CD2 PHE A 11 9.430 -10.118 -1.429 1.00 24.31 C ATOM 184 CE1 PHE A 11 9.010 -9.739 1.272 1.00 53.15 C ATOM 185 CE2 PHE A 11 10.244 -9.256 -0.718 1.00 55.33 C ATOM 186 CZ PHE A 11 10.032 -9.065 0.633 1.00 1.22 C ATOM 0 H PHE A 11 9.016 -13.176 -3.162 1.00 65.04 H new ATOM 0 HA PHE A 11 8.148 -13.390 -0.351 1.00 52.24 H new ATOM 0 HB2 PHE A 11 7.574 -11.484 -2.634 1.00 4.10 H new ATOM 0 HB3 PHE A 11 6.484 -11.591 -1.265 1.00 4.10 H new ATOM 0 HD1 PHE A 11 7.401 -11.125 1.060 1.00 50.42 H new ATOM 0 HD2 PHE A 11 9.598 -10.261 -2.486 1.00 24.31 H new ATOM 0 HE1 PHE A 11 8.844 -9.593 2.329 1.00 53.15 H new ATOM 0 HE2 PHE A 11 11.045 -8.732 -1.219 1.00 55.33 H new ATOM 0 HZ PHE A 11 10.665 -8.389 1.189 1.00 1.22 H new ATOM 196 N ARG A 12 6.509 -14.323 -3.052 1.00 41.51 N ATOM 197 CA ARG A 12 5.406 -15.147 -3.530 1.00 70.31 C ATOM 198 C ARG A 12 5.313 -16.445 -2.734 1.00 32.44 C ATOM 199 O ARG A 12 4.238 -17.032 -2.604 1.00 50.25 O ATOM 200 CB ARG A 12 5.582 -15.460 -5.017 1.00 63.41 C ATOM 201 CG ARG A 12 6.464 -16.669 -5.285 1.00 22.14 C ATOM 202 CD ARG A 12 7.056 -16.628 -6.685 1.00 2.23 C ATOM 203 NE ARG A 12 6.424 -17.597 -7.575 1.00 74.12 N ATOM 204 CZ ARG A 12 6.647 -17.648 -8.884 1.00 11.13 C ATOM 205 NH1 ARG A 12 7.483 -16.789 -9.451 1.00 22.53 N ATOM 206 NH2 ARG A 12 6.033 -18.559 -9.628 1.00 23.32 N ATOM 0 H ARG A 12 7.107 -13.949 -3.789 1.00 41.51 H new ATOM 0 HA ARG A 12 4.481 -14.588 -3.390 1.00 70.31 H new ATOM 0 HB2 ARG A 12 4.602 -15.630 -5.462 1.00 63.41 H new ATOM 0 HB3 ARG A 12 6.011 -14.590 -5.514 1.00 63.41 H new ATOM 0 HG2 ARG A 12 7.268 -16.704 -4.550 1.00 22.14 H new ATOM 0 HG3 ARG A 12 5.880 -17.581 -5.162 1.00 22.14 H new ATOM 0 HD2 ARG A 12 6.940 -15.626 -7.099 1.00 2.23 H new ATOM 0 HD3 ARG A 12 8.126 -16.829 -6.632 1.00 2.23 H new ATOM 0 HE ARG A 12 5.776 -18.272 -7.170 1.00 74.12 H new ATOM 0 HH11 ARG A 12 7.957 -16.087 -8.882 1.00 22.53 H new ATOM 0 HH12 ARG A 12 7.653 -16.830 -10.456 1.00 22.53 H new ATOM 0 HH21 ARG A 12 5.389 -19.221 -9.195 1.00 23.32 H new ATOM 0 HH22 ARG A 12 6.205 -18.597 -10.633 1.00 23.32 H new ATOM 220 N LYS A 13 6.446 -16.890 -2.201 1.00 44.54 N ATOM 221 CA LYS A 13 6.494 -18.117 -1.417 1.00 23.53 C ATOM 222 C LYS A 13 6.632 -17.808 0.070 1.00 4.25 C ATOM 223 O LYS A 13 6.007 -18.456 0.911 1.00 51.13 O ATOM 224 CB LYS A 13 7.661 -18.995 -1.876 1.00 74.51 C ATOM 225 CG LYS A 13 7.396 -20.484 -1.730 1.00 12.13 C ATOM 226 CD LYS A 13 8.690 -21.274 -1.634 1.00 4.32 C ATOM 227 CE LYS A 13 8.634 -22.540 -2.474 1.00 70.40 C ATOM 228 NZ LYS A 13 9.127 -22.309 -3.860 1.00 21.10 N ATOM 0 H LYS A 13 7.345 -16.417 -2.298 1.00 44.54 H new ATOM 0 HA LYS A 13 5.559 -18.655 -1.573 1.00 23.53 H new ATOM 0 HB2 LYS A 13 7.882 -18.774 -2.920 1.00 74.51 H new ATOM 0 HB3 LYS A 13 8.549 -18.734 -1.300 1.00 74.51 H new ATOM 0 HG2 LYS A 13 6.793 -20.662 -0.839 1.00 12.13 H new ATOM 0 HG3 LYS A 13 6.816 -20.837 -2.583 1.00 12.13 H new ATOM 0 HD2 LYS A 13 9.522 -20.653 -1.965 1.00 4.32 H new ATOM 0 HD3 LYS A 13 8.882 -21.535 -0.593 1.00 4.32 H new ATOM 0 HE2 LYS A 13 9.234 -23.317 -2.000 1.00 70.40 H new ATOM 0 HE3 LYS A 13 7.608 -22.907 -2.510 1.00 70.40 H new ATOM 0 HZ1 LYS A 13 9.073 -23.196 -4.400 1.00 21.10 H new ATOM 0 HZ2 LYS A 13 8.539 -21.586 -4.322 1.00 21.10 H new ATOM 0 HZ3 LYS A 13 10.114 -21.983 -3.828 1.00 21.10 H new ATOM 242 N LEU A 14 7.453 -16.813 0.389 1.00 24.22 N ATOM 243 CA LEU A 14 7.672 -16.416 1.776 1.00 62.32 C ATOM 244 C LEU A 14 6.392 -15.861 2.392 1.00 71.41 C ATOM 245 O LEU A 14 5.974 -16.284 3.470 1.00 23.45 O ATOM 246 CB LEU A 14 8.786 -15.371 1.858 1.00 51.10 C ATOM 247 CG LEU A 14 8.981 -14.704 3.220 1.00 41.21 C ATOM 248 CD1 LEU A 14 8.008 -13.548 3.392 1.00 3.43 C ATOM 249 CD2 LEU A 14 8.810 -15.719 4.341 1.00 51.15 C ATOM 0 H LEU A 14 7.978 -16.266 -0.294 1.00 24.22 H new ATOM 0 HA LEU A 14 7.970 -17.301 2.339 1.00 62.32 H new ATOM 0 HB2 LEU A 14 9.724 -15.846 1.571 1.00 51.10 H new ATOM 0 HB3 LEU A 14 8.583 -14.594 1.121 1.00 51.10 H new ATOM 0 HG LEU A 14 9.996 -14.308 3.267 1.00 41.21 H new ATOM 0 HD11 LEU A 14 8.161 -13.085 4.367 1.00 3.43 H new ATOM 0 HD12 LEU A 14 8.179 -12.809 2.609 1.00 3.43 H new ATOM 0 HD13 LEU A 14 6.986 -13.920 3.324 1.00 3.43 H new ATOM 0 HD21 LEU A 14 8.952 -15.226 5.303 1.00 51.15 H new ATOM 0 HD22 LEU A 14 7.808 -16.145 4.296 1.00 51.15 H new ATOM 0 HD23 LEU A 14 9.547 -16.514 4.228 1.00 51.15 H new ATOM 261 N THR A 15 5.771 -14.912 1.699 1.00 74.24 N ATOM 262 CA THR A 15 4.537 -14.300 2.176 1.00 3.03 C ATOM 263 C THR A 15 3.335 -14.788 1.376 1.00 22.21 C ATOM 264 O THR A 15 2.330 -14.087 1.257 1.00 51.03 O ATOM 265 CB THR A 15 4.605 -12.763 2.094 1.00 35.33 C ATOM 266 OG1 THR A 15 3.412 -12.191 2.642 1.00 55.24 O ATOM 267 CG2 THR A 15 4.778 -12.305 0.654 1.00 23.40 C ATOM 0 H THR A 15 6.103 -14.550 0.805 1.00 74.24 H new ATOM 0 HA THR A 15 4.420 -14.597 3.218 1.00 3.03 H new ATOM 0 HB THR A 15 5.467 -12.428 2.671 1.00 35.33 H new ATOM 0 HG1 THR A 15 2.631 -12.545 2.167 1.00 55.24 H new ATOM 0 HG21 THR A 15 4.823 -11.216 0.621 1.00 23.40 H new ATOM 0 HG22 THR A 15 5.701 -12.719 0.249 1.00 23.40 H new ATOM 0 HG23 THR A 15 3.933 -12.651 0.058 1.00 23.40 H new ATOM 275 N HIS A 16 3.444 -15.995 0.830 1.00 64.04 N ATOM 276 CA HIS A 16 2.365 -16.578 0.041 1.00 14.31 C ATOM 277 C HIS A 16 1.040 -16.501 0.794 1.00 54.22 C ATOM 278 O HIS A 16 -0.029 -16.455 0.185 1.00 74.11 O ATOM 279 CB HIS A 16 2.685 -18.032 -0.304 1.00 75.44 C ATOM 280 CG HIS A 16 1.809 -18.599 -1.380 1.00 23.15 C ATOM 281 ND1 HIS A 16 0.460 -18.828 -1.209 1.00 42.11 N ATOM 282 CD2 HIS A 16 2.097 -18.982 -2.645 1.00 64.14 C ATOM 283 CE1 HIS A 16 -0.043 -19.329 -2.323 1.00 53.30 C ATOM 284 NE2 HIS A 16 0.929 -19.432 -3.211 1.00 5.15 N ATOM 0 H HIS A 16 4.269 -16.588 0.920 1.00 64.04 H new ATOM 0 HA HIS A 16 2.273 -16.006 -0.882 1.00 14.31 H new ATOM 0 HB2 HIS A 16 3.726 -18.101 -0.620 1.00 75.44 H new ATOM 0 HB3 HIS A 16 2.583 -18.641 0.594 1.00 75.44 H new ATOM 0 HD1 HIS A 16 -0.067 -18.640 -0.356 1.00 42.11 H new ATOM 0 HD2 HIS A 16 3.065 -18.942 -3.121 1.00 64.14 H new ATOM 0 HE1 HIS A 16 -1.075 -19.607 -2.481 1.00 53.30 H new ATOM 292 N ARG A 17 1.118 -16.488 2.120 1.00 2.24 N ATOM 293 CA ARG A 17 -0.075 -16.419 2.956 1.00 43.43 C ATOM 294 C ARG A 17 -0.847 -15.129 2.694 1.00 13.14 C ATOM 295 O ARG A 17 -2.068 -15.080 2.855 1.00 24.11 O ATOM 296 CB ARG A 17 0.306 -16.507 4.435 1.00 45.44 C ATOM 297 CG ARG A 17 1.422 -15.555 4.834 1.00 41.33 C ATOM 298 CD ARG A 17 1.335 -15.180 6.305 1.00 61.01 C ATOM 299 NE ARG A 17 2.056 -13.944 6.599 1.00 72.24 N ATOM 300 CZ ARG A 17 2.448 -13.594 7.819 1.00 71.34 C ATOM 301 NH1 ARG A 17 2.191 -14.383 8.853 1.00 54.11 N ATOM 302 NH2 ARG A 17 3.099 -12.454 8.006 1.00 44.53 N ATOM 0 H ARG A 17 1.995 -16.524 2.639 1.00 2.24 H new ATOM 0 HA ARG A 17 -0.715 -17.264 2.703 1.00 43.43 H new ATOM 0 HB2 ARG A 17 -0.575 -16.296 5.042 1.00 45.44 H new ATOM 0 HB3 ARG A 17 0.612 -17.528 4.663 1.00 45.44 H new ATOM 0 HG2 ARG A 17 2.387 -16.019 4.632 1.00 41.33 H new ATOM 0 HG3 ARG A 17 1.368 -14.653 4.224 1.00 41.33 H new ATOM 0 HD2 ARG A 17 0.289 -15.065 6.588 1.00 61.01 H new ATOM 0 HD3 ARG A 17 1.742 -15.990 6.910 1.00 61.01 H new ATOM 0 HE ARG A 17 2.270 -13.315 5.825 1.00 72.24 H new ATOM 0 HH11 ARG A 17 1.691 -15.261 8.713 1.00 54.11 H new ATOM 0 HH12 ARG A 17 2.493 -14.112 9.789 1.00 54.11 H new ATOM 0 HH21 ARG A 17 3.299 -11.845 7.213 1.00 44.53 H new ATOM 0 HH22 ARG A 17 3.400 -12.186 8.943 1.00 44.53 H new ATOM 316 N LEU A 18 -0.129 -14.087 2.292 1.00 51.44 N ATOM 317 CA LEU A 18 -0.746 -12.796 2.008 1.00 15.53 C ATOM 318 C LEU A 18 -0.858 -12.563 0.505 1.00 63.32 C ATOM 319 O LEU A 18 -1.832 -11.983 0.026 1.00 34.21 O ATOM 320 CB LEU A 18 0.064 -11.669 2.651 1.00 14.54 C ATOM 321 CG LEU A 18 0.718 -11.994 3.994 1.00 24.42 C ATOM 322 CD1 LEU A 18 1.321 -10.742 4.612 1.00 33.22 C ATOM 323 CD2 LEU A 18 -0.292 -12.626 4.941 1.00 41.30 C ATOM 0 H LEU A 18 0.882 -14.110 2.155 1.00 51.44 H new ATOM 0 HA LEU A 18 -1.750 -12.801 2.431 1.00 15.53 H new ATOM 0 HB2 LEU A 18 0.845 -11.366 1.953 1.00 14.54 H new ATOM 0 HB3 LEU A 18 -0.592 -10.809 2.788 1.00 14.54 H new ATOM 0 HG LEU A 18 1.521 -12.711 3.821 1.00 24.42 H new ATOM 0 HD11 LEU A 18 1.782 -10.993 5.567 1.00 33.22 H new ATOM 0 HD12 LEU A 18 2.076 -10.333 3.941 1.00 33.22 H new ATOM 0 HD13 LEU A 18 0.537 -10.001 4.771 1.00 33.22 H new ATOM 0 HD21 LEU A 18 0.192 -12.850 5.892 1.00 41.30 H new ATOM 0 HD22 LEU A 18 -1.117 -11.933 5.108 1.00 41.30 H new ATOM 0 HD23 LEU A 18 -0.675 -13.547 4.502 1.00 41.30 H new ATOM 335 N PHE A 19 0.146 -13.022 -0.235 1.00 43.13 N ATOM 336 CA PHE A 19 0.161 -12.865 -1.685 1.00 71.31 C ATOM 337 C PHE A 19 -0.387 -14.112 -2.372 1.00 75.53 C ATOM 338 O PHE A 19 -0.042 -14.406 -3.517 1.00 24.43 O ATOM 339 CB PHE A 19 1.583 -12.583 -2.175 1.00 31.25 C ATOM 340 CG PHE A 19 1.740 -11.232 -2.812 1.00 63.54 C ATOM 341 CD1 PHE A 19 1.458 -11.049 -4.157 1.00 22.45 C ATOM 342 CD2 PHE A 19 2.170 -10.146 -2.068 1.00 11.12 C ATOM 343 CE1 PHE A 19 1.603 -9.808 -4.746 1.00 1.20 C ATOM 344 CE2 PHE A 19 2.316 -8.902 -2.652 1.00 2.43 C ATOM 345 CZ PHE A 19 2.031 -8.732 -3.992 1.00 64.35 C ATOM 0 H PHE A 19 0.960 -13.506 0.145 1.00 43.13 H new ATOM 0 HA PHE A 19 -0.478 -12.020 -1.940 1.00 71.31 H new ATOM 0 HB2 PHE A 19 2.271 -12.661 -1.333 1.00 31.25 H new ATOM 0 HB3 PHE A 19 1.870 -13.350 -2.894 1.00 31.25 H new ATOM 0 HD1 PHE A 19 1.121 -11.886 -4.751 1.00 22.45 H new ATOM 0 HD2 PHE A 19 2.394 -10.273 -1.019 1.00 11.12 H new ATOM 0 HE1 PHE A 19 1.382 -9.679 -5.795 1.00 1.20 H new ATOM 0 HE2 PHE A 19 2.653 -8.063 -2.061 1.00 2.43 H new ATOM 0 HZ PHE A 19 2.142 -7.760 -4.450 1.00 64.35 H new ATOM 355 N ARG A 20 -1.244 -14.842 -1.665 1.00 60.21 N ATOM 356 CA ARG A 20 -1.839 -16.059 -2.205 1.00 52.53 C ATOM 357 C ARG A 20 -2.615 -15.762 -3.485 1.00 53.02 C ATOM 358 O ARG A 20 -2.793 -16.638 -4.332 1.00 43.42 O ATOM 359 CB ARG A 20 -2.766 -16.701 -1.171 1.00 41.15 C ATOM 360 CG ARG A 20 -3.616 -17.829 -1.733 1.00 52.41 C ATOM 361 CD ARG A 20 -5.009 -17.344 -2.105 1.00 20.34 C ATOM 362 NE ARG A 20 -5.438 -17.857 -3.403 1.00 55.30 N ATOM 363 CZ ARG A 20 -6.683 -17.757 -3.857 1.00 62.33 C ATOM 364 NH1 ARG A 20 -7.615 -17.167 -3.122 1.00 72.22 N ATOM 365 NH2 ARG A 20 -6.996 -18.248 -5.049 1.00 73.35 N ATOM 0 H ARG A 20 -1.542 -14.612 -0.717 1.00 60.21 H new ATOM 0 HA ARG A 20 -1.033 -16.754 -2.441 1.00 52.53 H new ATOM 0 HB2 ARG A 20 -2.166 -17.086 -0.346 1.00 41.15 H new ATOM 0 HB3 ARG A 20 -3.422 -15.935 -0.758 1.00 41.15 H new ATOM 0 HG2 ARG A 20 -3.129 -18.250 -2.613 1.00 52.41 H new ATOM 0 HG3 ARG A 20 -3.693 -18.630 -0.997 1.00 52.41 H new ATOM 0 HD2 ARG A 20 -5.718 -17.657 -1.339 1.00 20.34 H new ATOM 0 HD3 ARG A 20 -5.020 -16.254 -2.124 1.00 20.34 H new ATOM 0 HE ARG A 20 -4.745 -18.317 -3.993 1.00 55.30 H new ATOM 0 HH11 ARG A 20 -7.378 -16.788 -2.205 1.00 72.22 H new ATOM 0 HH12 ARG A 20 -8.570 -17.092 -3.473 1.00 72.22 H new ATOM 0 HH21 ARG A 20 -6.281 -18.702 -5.617 1.00 73.35 H new ATOM 0 HH22 ARG A 20 -7.952 -18.171 -5.397 1.00 73.35 H new ATOM 379 N ARG A 21 -3.076 -14.522 -3.618 1.00 62.41 N ATOM 380 CA ARG A 21 -3.834 -14.111 -4.793 1.00 72.02 C ATOM 381 C ARG A 21 -2.934 -13.402 -5.800 1.00 41.54 C ATOM 382 O ARG A 21 -1.984 -13.988 -6.320 1.00 33.13 O ATOM 383 CB ARG A 21 -4.987 -13.191 -4.386 1.00 44.24 C ATOM 384 CG ARG A 21 -4.530 -11.852 -3.830 1.00 62.11 C ATOM 385 CD ARG A 21 -5.711 -10.990 -3.412 1.00 61.24 C ATOM 386 NE ARG A 21 -6.552 -10.626 -4.549 1.00 41.04 N ATOM 387 CZ ARG A 21 -7.686 -9.944 -4.436 1.00 32.02 C ATOM 388 NH1 ARG A 21 -8.113 -9.554 -3.243 1.00 5.05 N ATOM 389 NH2 ARG A 21 -8.396 -9.650 -5.518 1.00 34.54 N ATOM 0 H ARG A 21 -2.938 -13.785 -2.926 1.00 62.41 H new ATOM 0 HA ARG A 21 -4.241 -15.006 -5.263 1.00 72.02 H new ATOM 0 HB2 ARG A 21 -5.625 -13.017 -5.253 1.00 44.24 H new ATOM 0 HB3 ARG A 21 -5.597 -13.696 -3.638 1.00 44.24 H new ATOM 0 HG2 ARG A 21 -3.877 -12.016 -2.973 1.00 62.11 H new ATOM 0 HG3 ARG A 21 -3.942 -11.326 -4.582 1.00 62.11 H new ATOM 0 HD2 ARG A 21 -6.309 -11.527 -2.676 1.00 61.24 H new ATOM 0 HD3 ARG A 21 -5.346 -10.085 -2.927 1.00 61.24 H new ATOM 0 HE ARG A 21 -6.252 -10.911 -5.481 1.00 41.04 H new ATOM 0 HH11 ARG A 21 -7.570 -9.778 -2.409 1.00 5.05 H new ATOM 0 HH12 ARG A 21 -8.984 -9.030 -3.159 1.00 5.05 H new ATOM 0 HH21 ARG A 21 -8.071 -9.948 -6.438 1.00 34.54 H new ATOM 0 HH22 ARG A 21 -9.267 -9.126 -5.430 1.00 34.54 H new TER 403 ARG A 21