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+ -145:sc= 0.043 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.79 K(o=-1.8,f=-3.6) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -53:sc= 0.59 USER MOD Single : A 16 HIS : no HD1:sc= -0.186 K(o=-0.19,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.096 1.510 -0.613 1.00 54.43 N ATOM 2 CA ARG A 1 2.830 0.313 -1.401 1.00 20.42 C ATOM 3 C ARG A 1 3.965 -0.697 -1.254 1.00 74.20 C ATOM 4 O ARG A 1 4.880 -0.505 -0.454 1.00 10.12 O ATOM 5 CB ARG A 1 2.644 0.676 -2.875 1.00 44.50 C ATOM 6 CG ARG A 1 1.412 0.050 -3.506 1.00 71.15 C ATOM 7 CD ARG A 1 0.929 0.854 -4.703 1.00 42.33 C ATOM 8 NE ARG A 1 -0.347 1.514 -4.441 1.00 33.52 N ATOM 9 CZ ARG A 1 -1.500 0.864 -4.327 1.00 73.24 C ATOM 10 NH1 ARG A 1 -1.537 -0.456 -4.452 1.00 43.43 N ATOM 11 NH2 ARG A 1 -2.620 1.534 -4.088 1.00 12.11 N ATOM 0 H1 ARG A 1 2.202 1.881 -0.233 1.00 54.43 H new ATOM 0 H2 ARG A 1 3.734 1.273 0.173 1.00 54.43 H new ATOM 0 H3 ARG A 1 3.542 2.231 -1.216 1.00 54.43 H new ATOM 0 HA ARG A 1 1.912 -0.140 -1.028 1.00 20.42 H new ATOM 0 HB2 ARG A 1 2.578 1.760 -2.968 1.00 44.50 H new ATOM 0 HB3 ARG A 1 3.527 0.361 -3.432 1.00 44.50 H new ATOM 0 HG2 ARG A 1 1.640 -0.969 -3.819 1.00 71.15 H new ATOM 0 HG3 ARG A 1 0.615 -0.015 -2.765 1.00 71.15 H new ATOM 0 HD2 ARG A 1 1.678 1.603 -4.963 1.00 42.33 H new ATOM 0 HD3 ARG A 1 0.826 0.194 -5.565 1.00 42.33 H new ATOM 0 HE ARG A 1 -0.353 2.529 -4.340 1.00 33.52 H new ATOM 0 HH11 ARG A 1 -0.679 -0.975 -4.636 1.00 43.43 H new ATOM 0 HH12 ARG A 1 -2.424 -0.952 -4.364 1.00 43.43 H new ATOM 0 HH21 ARG A 1 -2.596 2.549 -3.992 1.00 12.11 H new ATOM 0 HH22 ARG A 1 -3.505 1.034 -4.001 1.00 12.11 H new ATOM 25 N TRP A 2 3.897 -1.772 -2.031 1.00 34.12 N ATOM 26 CA TRP A 2 4.918 -2.813 -1.987 1.00 11.53 C ATOM 27 C TRP A 2 5.829 -2.733 -3.206 1.00 42.25 C ATOM 28 O TRP A 2 5.467 -3.182 -4.294 1.00 22.43 O ATOM 29 CB TRP A 2 4.265 -4.194 -1.912 1.00 2.22 C ATOM 30 CG TRP A 2 4.847 -5.068 -0.843 1.00 31.44 C ATOM 31 CD1 TRP A 2 6.168 -5.350 -0.643 1.00 62.11 C ATOM 32 CD2 TRP A 2 4.126 -5.776 0.172 1.00 60.43 C ATOM 33 NE1 TRP A 2 6.312 -6.191 0.434 1.00 2.33 N ATOM 34 CE2 TRP A 2 5.074 -6.466 0.952 1.00 24.31 C ATOM 35 CE3 TRP A 2 2.772 -5.893 0.498 1.00 23.01 C ATOM 36 CZ2 TRP A 2 4.710 -7.261 2.036 1.00 52.12 C ATOM 37 CZ3 TRP A 2 2.412 -6.682 1.574 1.00 61.33 C ATOM 38 CH2 TRP A 2 3.377 -7.357 2.333 1.00 64.34 C ATOM 0 H TRP A 2 3.146 -1.946 -2.699 1.00 34.12 H new ATOM 0 HA TRP A 2 5.523 -2.657 -1.094 1.00 11.53 H new ATOM 0 HB2 TRP A 2 3.197 -4.074 -1.732 1.00 2.22 H new ATOM 0 HB3 TRP A 2 4.371 -4.691 -2.876 1.00 2.22 H new ATOM 0 HD1 TRP A 2 6.980 -4.968 -1.243 1.00 62.11 H new ATOM 0 HE1 TRP A 2 7.197 -6.552 0.790 1.00 2.33 H new ATOM 0 HE3 TRP A 2 2.021 -5.376 -0.081 1.00 23.01 H new ATOM 0 HZ2 TRP A 2 5.453 -7.783 2.621 1.00 52.12 H new ATOM 0 HZ3 TRP A 2 1.368 -6.780 1.834 1.00 61.33 H new ATOM 0 HH2 TRP A 2 3.063 -7.965 3.169 1.00 64.34 H new ATOM 49 N SER A 3 7.013 -2.158 -3.019 1.00 21.30 N ATOM 50 CA SER A 3 7.975 -2.017 -4.106 1.00 12.21 C ATOM 51 C SER A 3 8.918 -3.215 -4.156 1.00 1.10 C ATOM 52 O SER A 3 9.995 -3.196 -3.559 1.00 60.02 O ATOM 53 CB SER A 3 8.780 -0.726 -3.938 1.00 75.53 C ATOM 54 OG SER A 3 7.959 0.414 -4.125 1.00 64.13 O ATOM 0 H SER A 3 7.329 -1.782 -2.125 1.00 21.30 H new ATOM 0 HA SER A 3 7.422 -1.973 -5.044 1.00 12.21 H new ATOM 0 HB2 SER A 3 9.226 -0.698 -2.944 1.00 75.53 H new ATOM 0 HB3 SER A 3 9.600 -0.709 -4.655 1.00 75.53 H new ATOM 0 HG SER A 3 8.496 1.226 -4.011 1.00 64.13 H new ATOM 60 N ILE A 4 8.505 -4.255 -4.872 1.00 22.31 N ATOM 61 CA ILE A 4 9.313 -5.462 -5.001 1.00 52.22 C ATOM 62 C ILE A 4 9.717 -5.699 -6.452 1.00 64.52 C ATOM 63 O ILE A 4 8.979 -6.316 -7.222 1.00 4.51 O ATOM 64 CB ILE A 4 8.561 -6.701 -4.480 1.00 43.10 C ATOM 65 CG1 ILE A 4 7.154 -6.760 -5.078 1.00 10.44 C ATOM 66 CG2 ILE A 4 8.497 -6.681 -2.960 1.00 51.22 C ATOM 67 CD1 ILE A 4 6.112 -6.052 -4.240 1.00 32.52 C ATOM 0 H ILE A 4 7.616 -4.287 -5.372 1.00 22.31 H new ATOM 0 HA ILE A 4 10.208 -5.310 -4.397 1.00 52.22 H new ATOM 0 HB ILE A 4 9.104 -7.594 -4.789 1.00 43.10 H new ATOM 0 HG12 ILE A 4 7.172 -6.316 -6.073 1.00 10.44 H new ATOM 0 HG13 ILE A 4 6.863 -7.803 -5.200 1.00 10.44 H new ATOM 0 HG21 ILE A 4 7.963 -7.563 -2.607 1.00 51.22 H new ATOM 0 HG22 ILE A 4 9.508 -6.682 -2.553 1.00 51.22 H new ATOM 0 HG23 ILE A 4 7.974 -5.783 -2.630 1.00 51.22 H new ATOM 0 HD11 ILE A 4 5.139 -6.134 -4.724 1.00 32.52 H new ATOM 0 HD12 ILE A 4 6.066 -6.511 -3.252 1.00 32.52 H new ATOM 0 HD13 ILE A 4 6.380 -5.000 -4.139 1.00 32.52 H new ATOM 79 N THR A 5 10.897 -5.208 -6.820 1.00 73.12 N ATOM 80 CA THR A 5 11.401 -5.367 -8.178 1.00 72.23 C ATOM 81 C THR A 5 11.472 -6.839 -8.569 1.00 41.15 C ATOM 82 O THR A 5 10.628 -7.336 -9.316 1.00 43.44 O ATOM 83 CB THR A 5 12.798 -4.738 -8.336 1.00 53.54 C ATOM 84 OG1 THR A 5 13.541 -5.440 -9.339 1.00 10.31 O ATOM 85 CG2 THR A 5 13.558 -4.769 -7.019 1.00 72.11 C ATOM 0 H THR A 5 11.521 -4.697 -6.196 1.00 73.12 H new ATOM 0 HA THR A 5 10.702 -4.852 -8.837 1.00 72.23 H new ATOM 0 HB THR A 5 12.672 -3.699 -8.639 1.00 53.54 H new ATOM 0 HG1 THR A 5 14.427 -5.033 -9.435 1.00 10.31 H new ATOM 0 HG21 THR A 5 14.541 -4.319 -7.156 1.00 72.11 H new ATOM 0 HG22 THR A 5 13.004 -4.208 -6.266 1.00 72.11 H new ATOM 0 HG23 THR A 5 13.674 -5.802 -6.690 1.00 72.11 H new ATOM 93 N THR A 6 12.485 -7.534 -8.060 1.00 15.32 N ATOM 94 CA THR A 6 12.666 -8.949 -8.356 1.00 41.03 C ATOM 95 C THR A 6 12.367 -9.810 -7.134 1.00 50.41 C ATOM 96 O THR A 6 11.924 -10.951 -7.261 1.00 70.50 O ATOM 97 CB THR A 6 14.099 -9.243 -8.838 1.00 43.44 C ATOM 98 OG1 THR A 6 14.172 -9.120 -10.263 1.00 74.03 O ATOM 99 CG2 THR A 6 14.535 -10.639 -8.422 1.00 20.23 C ATOM 0 H THR A 6 13.193 -7.139 -7.441 1.00 15.32 H new ATOM 0 HA THR A 6 11.964 -9.197 -9.152 1.00 41.03 H new ATOM 0 HB THR A 6 14.769 -8.518 -8.376 1.00 43.44 H new ATOM 0 HG1 THR A 6 15.087 -9.307 -10.561 1.00 74.03 H new ATOM 0 HG21 THR A 6 15.550 -10.823 -8.774 1.00 20.23 H new ATOM 0 HG22 THR A 6 14.507 -10.720 -7.335 1.00 20.23 H new ATOM 0 HG23 THR A 6 13.861 -11.376 -8.858 1.00 20.23 H new ATOM 107 N ILE A 7 12.611 -9.255 -5.952 1.00 0.13 N ATOM 108 CA ILE A 7 12.366 -9.972 -4.707 1.00 34.23 C ATOM 109 C ILE A 7 10.946 -10.528 -4.663 1.00 41.30 C ATOM 110 O ILE A 7 10.655 -11.460 -3.913 1.00 4.24 O ATOM 111 CB ILE A 7 12.588 -9.066 -3.482 1.00 1.14 C ATOM 112 CG1 ILE A 7 13.032 -9.899 -2.278 1.00 24.04 C ATOM 113 CG2 ILE A 7 11.319 -8.292 -3.158 1.00 10.03 C ATOM 114 CD1 ILE A 7 13.725 -9.089 -1.204 1.00 50.44 C ATOM 0 H ILE A 7 12.978 -8.311 -5.830 1.00 0.13 H new ATOM 0 HA ILE A 7 13.078 -10.796 -4.673 1.00 34.23 H new ATOM 0 HB ILE A 7 13.377 -8.351 -3.716 1.00 1.14 H new ATOM 0 HG12 ILE A 7 12.161 -10.390 -1.845 1.00 24.04 H new ATOM 0 HG13 ILE A 7 13.705 -10.686 -2.619 1.00 24.04 H new ATOM 0 HG21 ILE A 7 11.492 -7.656 -2.290 1.00 10.03 H new ATOM 0 HG22 ILE A 7 11.042 -7.673 -4.012 1.00 10.03 H new ATOM 0 HG23 ILE A 7 10.512 -8.991 -2.940 1.00 10.03 H new ATOM 0 HD11 ILE A 7 14.012 -9.745 -0.382 1.00 50.44 H new ATOM 0 HD12 ILE A 7 14.616 -8.619 -1.621 1.00 50.44 H new ATOM 0 HD13 ILE A 7 13.047 -8.319 -0.835 1.00 50.44 H new ATOM 126 N HIS A 8 10.065 -9.950 -5.474 1.00 22.11 N ATOM 127 CA HIS A 8 8.675 -10.389 -5.530 1.00 24.11 C ATOM 128 C HIS A 8 8.590 -11.906 -5.671 1.00 50.14 C ATOM 129 O HIS A 8 7.608 -12.523 -5.261 1.00 53.43 O ATOM 130 CB HIS A 8 7.952 -9.715 -6.696 1.00 41.11 C ATOM 131 CG HIS A 8 6.461 -9.835 -6.626 1.00 12.53 C ATOM 132 ND1 HIS A 8 5.618 -9.316 -7.586 1.00 61.11 N ATOM 133 CD2 HIS A 8 5.662 -10.419 -5.703 1.00 22.54 C ATOM 134 CE1 HIS A 8 4.366 -9.575 -7.256 1.00 35.41 C ATOM 135 NE2 HIS A 8 4.365 -10.245 -6.117 1.00 52.51 N ATOM 0 H HIS A 8 10.289 -9.177 -6.101 1.00 22.11 H new ATOM 0 HA HIS A 8 8.191 -10.101 -4.597 1.00 24.11 H new ATOM 0 HB2 HIS A 8 8.223 -8.659 -6.719 1.00 41.11 H new ATOM 0 HB3 HIS A 8 8.300 -10.154 -7.631 1.00 41.11 H new ATOM 0 HD1 HIS A 8 5.915 -8.811 -8.421 1.00 61.11 H new ATOM 0 HD2 HIS A 8 5.985 -10.928 -4.807 1.00 22.54 H new ATOM 0 HE1 HIS A 8 3.491 -9.288 -7.821 1.00 35.41 H new ATOM 143 N ASN A 9 9.626 -12.500 -6.255 1.00 75.14 N ATOM 144 CA ASN A 9 9.667 -13.945 -6.452 1.00 55.42 C ATOM 145 C ASN A 9 9.850 -14.670 -5.122 1.00 51.25 C ATOM 146 O ASN A 9 9.220 -15.698 -4.872 1.00 23.44 O ATOM 147 CB ASN A 9 10.800 -14.318 -7.410 1.00 11.20 C ATOM 148 CG ASN A 9 10.286 -14.851 -8.734 1.00 3.24 C ATOM 149 OD1 ASN A 9 10.541 -16.000 -9.093 1.00 62.25 O ATOM 150 ND2 ASN A 9 9.559 -14.015 -9.465 1.00 73.14 N ATOM 0 H ASN A 9 10.448 -12.004 -6.600 1.00 75.14 H new ATOM 0 HA ASN A 9 8.717 -14.255 -6.886 1.00 55.42 H new ATOM 0 HB2 ASN A 9 11.422 -13.442 -7.591 1.00 11.20 H new ATOM 0 HB3 ASN A 9 11.436 -15.069 -6.941 1.00 11.20 H new ATOM 0 HD21 ASN A 9 9.186 -14.317 -10.365 1.00 73.14 H new ATOM 0 HD22 ASN A 9 9.373 -13.071 -9.127 1.00 73.14 H new ATOM 157 N LEU A 10 10.715 -14.127 -4.273 1.00 44.14 N ATOM 158 CA LEU A 10 10.982 -14.721 -2.968 1.00 71.21 C ATOM 159 C LEU A 10 9.850 -14.420 -1.991 1.00 41.51 C ATOM 160 O LEU A 10 9.845 -14.908 -0.861 1.00 10.53 O ATOM 161 CB LEU A 10 12.306 -14.199 -2.409 1.00 5.12 C ATOM 162 CG LEU A 10 12.641 -14.615 -0.976 1.00 14.11 C ATOM 163 CD1 LEU A 10 12.529 -16.123 -0.818 1.00 71.41 C ATOM 164 CD2 LEU A 10 14.034 -14.139 -0.594 1.00 4.45 C ATOM 0 H LEU A 10 11.244 -13.276 -4.465 1.00 44.14 H new ATOM 0 HA LEU A 10 11.050 -15.801 -3.095 1.00 71.21 H new ATOM 0 HB2 LEU A 10 13.111 -14.537 -3.062 1.00 5.12 H new ATOM 0 HB3 LEU A 10 12.293 -13.110 -2.456 1.00 5.12 H new ATOM 0 HG LEU A 10 11.922 -14.146 -0.305 1.00 14.11 H new ATOM 0 HD11 LEU A 10 12.771 -16.400 0.208 1.00 71.41 H new ATOM 0 HD12 LEU A 10 11.511 -16.438 -1.049 1.00 71.41 H new ATOM 0 HD13 LEU A 10 13.224 -16.613 -1.500 1.00 71.41 H new ATOM 0 HD21 LEU A 10 14.255 -14.444 0.429 1.00 4.45 H new ATOM 0 HD22 LEU A 10 14.767 -14.579 -1.270 1.00 4.45 H new ATOM 0 HD23 LEU A 10 14.080 -13.052 -0.666 1.00 4.45 H new ATOM 176 N PHE A 11 8.891 -13.614 -2.435 1.00 41.22 N ATOM 177 CA PHE A 11 7.753 -13.248 -1.601 1.00 14.14 C ATOM 178 C PHE A 11 6.474 -13.911 -2.104 1.00 52.32 C ATOM 179 O PHE A 11 5.673 -14.417 -1.318 1.00 1.31 O ATOM 180 CB PHE A 11 7.578 -11.728 -1.577 1.00 72.04 C ATOM 181 CG PHE A 11 8.409 -11.045 -0.529 1.00 14.00 C ATOM 182 CD1 PHE A 11 9.716 -10.672 -0.796 1.00 60.34 C ATOM 183 CD2 PHE A 11 7.882 -10.776 0.724 1.00 23.13 C ATOM 184 CE1 PHE A 11 10.483 -10.043 0.166 1.00 63.20 C ATOM 185 CE2 PHE A 11 8.645 -10.147 1.690 1.00 15.04 C ATOM 186 CZ PHE A 11 9.947 -9.781 1.411 1.00 31.24 C ATOM 0 H PHE A 11 8.880 -13.202 -3.368 1.00 41.22 H new ATOM 0 HA PHE A 11 7.949 -13.600 -0.588 1.00 14.14 H new ATOM 0 HB2 PHE A 11 7.839 -11.325 -2.556 1.00 72.04 H new ATOM 0 HB3 PHE A 11 6.527 -11.494 -1.406 1.00 72.04 H new ATOM 0 HD1 PHE A 11 10.141 -10.875 -1.768 1.00 60.34 H new ATOM 0 HD2 PHE A 11 6.865 -11.061 0.948 1.00 23.13 H new ATOM 0 HE1 PHE A 11 11.500 -9.757 -0.056 1.00 63.20 H new ATOM 0 HE2 PHE A 11 8.223 -9.942 2.663 1.00 15.04 H new ATOM 0 HZ PHE A 11 10.545 -9.291 2.165 1.00 31.24 H new ATOM 196 N ARG A 12 6.289 -13.903 -3.420 1.00 42.23 N ATOM 197 CA ARG A 12 5.107 -14.501 -4.030 1.00 5.04 C ATOM 198 C ARG A 12 4.844 -15.890 -3.456 1.00 65.43 C ATOM 199 O ARG A 12 3.708 -16.363 -3.442 1.00 71.53 O ATOM 200 CB ARG A 12 5.279 -14.588 -5.547 1.00 54.13 C ATOM 201 CG ARG A 12 6.254 -15.667 -5.989 1.00 54.25 C ATOM 202 CD ARG A 12 5.543 -16.984 -6.258 1.00 32.15 C ATOM 203 NE ARG A 12 5.486 -17.295 -7.683 1.00 62.33 N ATOM 204 CZ ARG A 12 5.205 -18.502 -8.162 1.00 31.25 C ATOM 205 NH1 ARG A 12 4.955 -19.506 -7.332 1.00 24.00 N ATOM 206 NH2 ARG A 12 5.172 -18.707 -9.472 1.00 41.11 N ATOM 0 H ARG A 12 6.943 -13.489 -4.085 1.00 42.23 H new ATOM 0 HA ARG A 12 4.251 -13.865 -3.805 1.00 5.04 H new ATOM 0 HB2 ARG A 12 4.308 -14.779 -6.004 1.00 54.13 H new ATOM 0 HB3 ARG A 12 5.623 -13.624 -5.921 1.00 54.13 H new ATOM 0 HG2 ARG A 12 6.774 -15.342 -6.890 1.00 54.25 H new ATOM 0 HG3 ARG A 12 7.012 -15.812 -5.219 1.00 54.25 H new ATOM 0 HD2 ARG A 12 6.058 -17.788 -5.732 1.00 32.15 H new ATOM 0 HD3 ARG A 12 4.531 -16.938 -5.856 1.00 32.15 H new ATOM 0 HE ARG A 12 5.672 -16.544 -8.348 1.00 62.33 H new ATOM 0 HH11 ARG A 12 4.978 -19.352 -6.324 1.00 24.00 H new ATOM 0 HH12 ARG A 12 4.739 -20.432 -7.702 1.00 24.00 H new ATOM 0 HH21 ARG A 12 5.363 -17.937 -10.114 1.00 41.11 H new ATOM 0 HH22 ARG A 12 4.956 -19.634 -9.838 1.00 41.11 H new ATOM 220 N LYS A 13 5.903 -16.540 -2.984 1.00 61.13 N ATOM 221 CA LYS A 13 5.788 -17.875 -2.409 1.00 3.11 C ATOM 222 C LYS A 13 5.918 -17.826 -0.890 1.00 2.51 C ATOM 223 O LYS A 13 5.206 -18.529 -0.172 1.00 72.15 O ATOM 224 CB LYS A 13 6.860 -18.798 -2.993 1.00 74.43 C ATOM 225 CG LYS A 13 6.430 -20.253 -3.075 1.00 1.03 C ATOM 226 CD LYS A 13 7.627 -21.189 -3.079 1.00 3.43 C ATOM 227 CE LYS A 13 7.465 -22.297 -4.108 1.00 4.31 C ATOM 228 NZ LYS A 13 8.589 -23.272 -4.054 1.00 63.13 N ATOM 0 H LYS A 13 6.851 -16.163 -2.989 1.00 61.13 H new ATOM 0 HA LYS A 13 4.803 -18.268 -2.660 1.00 3.11 H new ATOM 0 HB2 LYS A 13 7.124 -18.449 -3.991 1.00 74.43 H new ATOM 0 HB3 LYS A 13 7.760 -18.728 -2.382 1.00 74.43 H new ATOM 0 HG2 LYS A 13 5.784 -20.491 -2.230 1.00 1.03 H new ATOM 0 HG3 LYS A 13 5.842 -20.409 -3.979 1.00 1.03 H new ATOM 0 HD2 LYS A 13 8.533 -20.622 -3.293 1.00 3.43 H new ATOM 0 HD3 LYS A 13 7.751 -21.626 -2.088 1.00 3.43 H new ATOM 0 HE2 LYS A 13 6.523 -22.818 -3.935 1.00 4.31 H new ATOM 0 HE3 LYS A 13 7.410 -21.861 -5.106 1.00 4.31 H new ATOM 0 HZ1 LYS A 13 8.442 -24.011 -4.770 1.00 63.13 H new ATOM 0 HZ2 LYS A 13 9.485 -22.780 -4.244 1.00 63.13 H new ATOM 0 HZ3 LYS A 13 8.626 -23.707 -3.110 1.00 63.13 H new ATOM 242 N LEU A 14 6.830 -16.990 -0.406 1.00 3.14 N ATOM 243 CA LEU A 14 7.052 -16.848 1.029 1.00 4.52 C ATOM 244 C LEU A 14 5.836 -16.228 1.710 1.00 71.14 C ATOM 245 O LEU A 14 5.323 -16.761 2.694 1.00 12.34 O ATOM 246 CB LEU A 14 8.290 -15.988 1.291 1.00 42.33 C ATOM 247 CG LEU A 14 8.505 -15.542 2.738 1.00 75.33 C ATOM 248 CD1 LEU A 14 9.974 -15.247 2.993 1.00 2.51 C ATOM 249 CD2 LEU A 14 7.651 -14.323 3.052 1.00 14.34 C ATOM 0 H LEU A 14 7.427 -16.401 -0.986 1.00 3.14 H new ATOM 0 HA LEU A 14 7.212 -17.842 1.446 1.00 4.52 H new ATOM 0 HB2 LEU A 14 9.170 -16.546 0.970 1.00 42.33 H new ATOM 0 HB3 LEU A 14 8.229 -15.099 0.663 1.00 42.33 H new ATOM 0 HG LEU A 14 8.200 -16.354 3.398 1.00 75.33 H new ATOM 0 HD11 LEU A 14 10.107 -14.931 4.028 1.00 2.51 H new ATOM 0 HD12 LEU A 14 10.563 -16.146 2.809 1.00 2.51 H new ATOM 0 HD13 LEU A 14 10.307 -14.452 2.325 1.00 2.51 H new ATOM 0 HD21 LEU A 14 7.817 -14.019 4.086 1.00 14.34 H new ATOM 0 HD22 LEU A 14 7.925 -13.505 2.385 1.00 14.34 H new ATOM 0 HD23 LEU A 14 6.599 -14.570 2.910 1.00 14.34 H new ATOM 261 N THR A 15 5.377 -15.100 1.177 1.00 55.12 N ATOM 262 CA THR A 15 4.220 -14.408 1.731 1.00 32.34 C ATOM 263 C THR A 15 2.964 -14.695 0.916 1.00 64.52 C ATOM 264 O THR A 15 2.011 -13.916 0.930 1.00 60.04 O ATOM 265 CB THR A 15 4.447 -12.886 1.783 1.00 3.34 C ATOM 266 OG1 THR A 15 3.322 -12.243 2.393 1.00 41.24 O ATOM 267 CG2 THR A 15 4.665 -12.323 0.387 1.00 74.01 C ATOM 0 H THR A 15 5.789 -14.646 0.362 1.00 55.12 H new ATOM 0 HA THR A 15 4.085 -14.783 2.746 1.00 32.34 H new ATOM 0 HB THR A 15 5.340 -12.694 2.378 1.00 3.34 H new ATOM 0 HG1 THR A 15 2.500 -12.516 1.934 1.00 41.24 H new ATOM 0 HG21 THR A 15 4.823 -11.246 0.449 1.00 74.01 H new ATOM 0 HG22 THR A 15 5.540 -12.793 -0.062 1.00 74.01 H new ATOM 0 HG23 THR A 15 3.788 -12.526 -0.228 1.00 74.01 H new ATOM 275 N HIS A 16 2.970 -15.819 0.206 1.00 35.40 N ATOM 276 CA HIS A 16 1.829 -16.210 -0.615 1.00 62.13 C ATOM 277 C HIS A 16 0.539 -16.182 0.198 1.00 32.32 C ATOM 278 O HIS A 16 -0.554 -16.068 -0.357 1.00 41.41 O ATOM 279 CB HIS A 16 2.048 -17.607 -1.198 1.00 44.53 C ATOM 280 CG HIS A 16 1.944 -18.703 -0.183 1.00 4.41 C ATOM 281 ND1 HIS A 16 2.601 -18.670 1.029 1.00 33.24 N ATOM 282 CD2 HIS A 16 1.254 -19.866 -0.204 1.00 74.41 C ATOM 283 CE1 HIS A 16 2.320 -19.767 1.709 1.00 34.42 C ATOM 284 NE2 HIS A 16 1.504 -20.510 0.983 1.00 54.10 N ATOM 0 H HIS A 16 3.751 -16.474 0.183 1.00 35.40 H new ATOM 0 HA HIS A 16 1.738 -15.494 -1.431 1.00 62.13 H new ATOM 0 HB2 HIS A 16 1.315 -17.782 -1.986 1.00 44.53 H new ATOM 0 HB3 HIS A 16 3.033 -17.647 -1.664 1.00 44.53 H new ATOM 0 HD2 HIS A 16 0.624 -20.222 -1.005 1.00 74.41 H new ATOM 0 HE1 HIS A 16 2.694 -20.014 2.692 1.00 34.42 H new ATOM 0 HE2 HIS A 16 1.122 -21.415 1.259 1.00 54.10 H new ATOM 292 N ARG A 17 0.673 -16.289 1.516 1.00 4.11 N ATOM 293 CA ARG A 17 -0.482 -16.278 2.405 1.00 2.14 C ATOM 294 C ARG A 17 -1.163 -14.913 2.395 1.00 52.32 C ATOM 295 O ARG A 17 -2.363 -14.803 2.653 1.00 64.41 O ATOM 296 CB ARG A 17 -0.058 -16.637 3.831 1.00 73.53 C ATOM 297 CG ARG A 17 1.019 -15.725 4.394 1.00 21.53 C ATOM 298 CD ARG A 17 1.210 -15.945 5.887 1.00 53.20 C ATOM 299 NE ARG A 17 2.161 -14.997 6.462 1.00 32.53 N ATOM 300 CZ ARG A 17 2.705 -15.142 7.665 1.00 4.23 C ATOM 301 NH1 ARG A 17 2.395 -16.190 8.416 1.00 52.32 N ATOM 302 NH2 ARG A 17 3.563 -14.237 8.119 1.00 1.05 N ATOM 0 H ARG A 17 1.570 -16.384 1.992 1.00 4.11 H new ATOM 0 HA ARG A 17 -1.193 -17.022 2.045 1.00 2.14 H new ATOM 0 HB2 ARG A 17 -0.932 -16.598 4.481 1.00 73.53 H new ATOM 0 HB3 ARG A 17 0.304 -17.665 3.845 1.00 73.53 H new ATOM 0 HG2 ARG A 17 1.960 -15.907 3.875 1.00 21.53 H new ATOM 0 HG3 ARG A 17 0.750 -14.685 4.210 1.00 21.53 H new ATOM 0 HD2 ARG A 17 0.250 -15.848 6.394 1.00 53.20 H new ATOM 0 HD3 ARG A 17 1.561 -16.962 6.062 1.00 53.20 H new ATOM 0 HE ARG A 17 2.421 -14.180 5.910 1.00 32.53 H new ATOM 0 HH11 ARG A 17 1.737 -16.888 8.070 1.00 52.32 H new ATOM 0 HH12 ARG A 17 2.815 -16.298 9.339 1.00 52.32 H new ATOM 0 HH21 ARG A 17 3.805 -13.430 7.544 1.00 1.05 H new ATOM 0 HH22 ARG A 17 3.981 -14.349 9.043 1.00 1.05 H new ATOM 316 N LEU A 18 -0.391 -13.874 2.095 1.00 23.25 N ATOM 317 CA LEU A 18 -0.919 -12.515 2.052 1.00 71.14 C ATOM 318 C LEU A 18 -0.958 -11.992 0.619 1.00 2.13 C ATOM 319 O LEU A 18 -1.865 -11.250 0.243 1.00 73.04 O ATOM 320 CB LEU A 18 -0.069 -11.588 2.922 1.00 33.25 C ATOM 321 CG LEU A 18 -0.067 -10.111 2.527 1.00 63.22 C ATOM 322 CD1 LEU A 18 -1.479 -9.548 2.557 1.00 11.01 C ATOM 323 CD2 LEU A 18 0.847 -9.314 3.446 1.00 21.33 C ATOM 0 H LEU A 18 0.603 -13.947 1.878 1.00 23.25 H new ATOM 0 HA LEU A 18 -1.937 -12.535 2.441 1.00 71.14 H new ATOM 0 HB2 LEU A 18 -0.418 -11.668 3.951 1.00 33.25 H new ATOM 0 HB3 LEU A 18 0.959 -11.949 2.906 1.00 33.25 H new ATOM 0 HG LEU A 18 0.313 -10.028 1.509 1.00 63.22 H new ATOM 0 HD11 LEU A 18 -1.457 -8.496 2.273 1.00 11.01 H new ATOM 0 HD12 LEU A 18 -2.106 -10.100 1.857 1.00 11.01 H new ATOM 0 HD13 LEU A 18 -1.888 -9.644 3.563 1.00 11.01 H new ATOM 0 HD21 LEU A 18 0.836 -8.265 3.150 1.00 21.33 H new ATOM 0 HD22 LEU A 18 0.497 -9.404 4.474 1.00 21.33 H new ATOM 0 HD23 LEU A 18 1.863 -9.701 3.373 1.00 21.33 H new ATOM 335 N PHE A 19 0.032 -12.385 -0.176 1.00 32.13 N ATOM 336 CA PHE A 19 0.110 -11.957 -1.567 1.00 45.24 C ATOM 337 C PHE A 19 -0.509 -13.000 -2.493 1.00 53.41 C ATOM 338 O PHE A 19 -0.168 -13.078 -3.673 1.00 70.54 O ATOM 339 CB PHE A 19 1.567 -11.707 -1.965 1.00 12.12 C ATOM 340 CG PHE A 19 1.854 -10.276 -2.320 1.00 61.11 C ATOM 341 CD1 PHE A 19 1.385 -9.243 -1.525 1.00 31.33 C ATOM 342 CD2 PHE A 19 2.593 -9.964 -3.450 1.00 21.11 C ATOM 343 CE1 PHE A 19 1.648 -7.925 -1.849 1.00 32.55 C ATOM 344 CE2 PHE A 19 2.860 -8.648 -3.778 1.00 75.45 C ATOM 345 CZ PHE A 19 2.385 -7.628 -2.978 1.00 3.24 C ATOM 0 H PHE A 19 0.791 -12.999 0.120 1.00 32.13 H new ATOM 0 HA PHE A 19 -0.452 -11.028 -1.667 1.00 45.24 H new ATOM 0 HB2 PHE A 19 2.217 -12.006 -1.142 1.00 12.12 H new ATOM 0 HB3 PHE A 19 1.817 -12.341 -2.816 1.00 12.12 H new ATOM 0 HD1 PHE A 19 0.807 -9.470 -0.641 1.00 31.33 H new ATOM 0 HD2 PHE A 19 2.964 -10.758 -4.081 1.00 21.11 H new ATOM 0 HE1 PHE A 19 1.278 -7.129 -1.220 1.00 32.55 H new ATOM 0 HE2 PHE A 19 3.440 -8.418 -4.660 1.00 75.45 H new ATOM 0 HZ PHE A 19 2.590 -6.599 -3.235 1.00 3.24 H new ATOM 355 N ARG A 20 -1.421 -13.798 -1.948 1.00 73.25 N ATOM 356 CA ARG A 20 -2.088 -14.837 -2.724 1.00 22.41 C ATOM 357 C ARG A 20 -2.679 -14.263 -4.008 1.00 12.22 C ATOM 358 O ARG A 20 -2.779 -14.955 -5.021 1.00 43.11 O ATOM 359 CB ARG A 20 -3.190 -15.496 -1.892 1.00 62.44 C ATOM 360 CG ARG A 20 -3.885 -16.646 -2.604 1.00 4.03 C ATOM 361 CD ARG A 20 -2.949 -17.829 -2.796 1.00 21.34 C ATOM 362 NE ARG A 20 -3.529 -19.073 -2.296 1.00 14.32 N ATOM 363 CZ ARG A 20 -3.555 -19.407 -1.010 1.00 70.25 C ATOM 364 NH1 ARG A 20 -3.036 -18.595 -0.100 1.00 50.01 N ATOM 365 NH2 ARG A 20 -4.101 -20.556 -0.634 1.00 32.35 N ATOM 0 H ARG A 20 -1.715 -13.745 -0.973 1.00 73.25 H new ATOM 0 HA ARG A 20 -1.345 -15.589 -2.992 1.00 22.41 H new ATOM 0 HB2 ARG A 20 -2.760 -15.863 -0.960 1.00 62.44 H new ATOM 0 HB3 ARG A 20 -3.932 -14.743 -1.625 1.00 62.44 H new ATOM 0 HG2 ARG A 20 -4.756 -16.959 -2.028 1.00 4.03 H new ATOM 0 HG3 ARG A 20 -4.250 -16.308 -3.574 1.00 4.03 H new ATOM 0 HD2 ARG A 20 -2.715 -17.938 -3.855 1.00 21.34 H new ATOM 0 HD3 ARG A 20 -2.009 -17.635 -2.280 1.00 21.34 H new ATOM 0 HE ARG A 20 -3.936 -19.721 -2.971 1.00 14.32 H new ATOM 0 HH11 ARG A 20 -2.615 -17.711 -0.386 1.00 50.01 H new ATOM 0 HH12 ARG A 20 -3.057 -18.854 0.886 1.00 50.01 H new ATOM 0 HH21 ARG A 20 -4.501 -21.183 -1.332 1.00 32.35 H new ATOM 0 HH22 ARG A 20 -4.121 -20.812 0.353 1.00 32.35 H new ATOM 379 N ARG A 21 -3.071 -12.994 -3.957 1.00 4.23 N ATOM 380 CA ARG A 21 -3.654 -12.327 -5.115 1.00 2.14 C ATOM 381 C ARG A 21 -2.659 -11.354 -5.740 1.00 3.43 C ATOM 382 O ARG A 21 -1.789 -11.752 -6.515 1.00 30.24 O ATOM 383 CB ARG A 21 -4.928 -11.582 -4.713 1.00 31.04 C ATOM 384 CG ARG A 21 -6.170 -12.458 -4.708 1.00 20.42 C ATOM 385 CD ARG A 21 -6.644 -12.745 -3.292 1.00 12.34 C ATOM 386 NE ARG A 21 -7.237 -11.567 -2.664 1.00 54.24 N ATOM 387 CZ ARG A 21 -8.447 -11.106 -2.962 1.00 34.51 C ATOM 388 NH1 ARG A 21 -9.189 -11.722 -3.872 1.00 70.04 N ATOM 389 NH2 ARG A 21 -8.918 -10.029 -2.348 1.00 10.53 N ATOM 0 H ARG A 21 -2.995 -12.407 -3.126 1.00 4.23 H new ATOM 0 HA ARG A 21 -3.904 -13.089 -5.854 1.00 2.14 H new ATOM 0 HB2 ARG A 21 -4.791 -11.155 -3.720 1.00 31.04 H new ATOM 0 HB3 ARG A 21 -5.084 -10.749 -5.399 1.00 31.04 H new ATOM 0 HG2 ARG A 21 -6.966 -11.966 -5.266 1.00 20.42 H new ATOM 0 HG3 ARG A 21 -5.956 -13.397 -5.219 1.00 20.42 H new ATOM 0 HD2 ARG A 21 -7.376 -13.553 -3.311 1.00 12.34 H new ATOM 0 HD3 ARG A 21 -5.803 -13.091 -2.691 1.00 12.34 H new ATOM 0 HE ARG A 21 -6.692 -11.071 -1.958 1.00 54.24 H new ATOM 0 HH11 ARG A 21 -8.831 -12.552 -4.345 1.00 70.04 H new ATOM 0 HH12 ARG A 21 -10.118 -11.366 -4.099 1.00 70.04 H new ATOM 0 HH21 ARG A 21 -8.351 -9.553 -1.646 1.00 10.53 H new ATOM 0 HH22 ARG A 21 -9.847 -9.676 -2.578 1.00 10.53 H new TER 403 ARG A 21