USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 HIS : no HD1:sc= -0.896 K(o=-0.9,f=-0.14) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.438 X(o=-0.44,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.516 K(o=-0.52,f=0) USER MOD Single : A 17 MET CE :methyl -127:sc= -0.0292 (180deg=-3.06!) USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= -0.815 (180deg=-2.64!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.5! C(o=-2.5!,f=-1.8!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.6! C(o=-2.6!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.047 20.574 -8.871 1.00 0.00 N ATOM 2 CA HIS A 1 -0.268 20.053 -8.516 1.00 0.00 C ATOM 3 C HIS A 1 -1.366 21.037 -8.909 1.00 0.00 C ATOM 4 O HIS A 1 -1.490 22.111 -8.321 1.00 0.00 O ATOM 5 CB HIS A 1 -0.337 19.765 -7.016 1.00 0.00 C ATOM 6 CG HIS A 1 -1.735 19.722 -6.478 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.168 20.523 -5.443 1.00 0.00 N ATOM 8 CD2 HIS A 1 -2.799 18.969 -6.840 1.00 0.00 C ATOM 9 CE1 HIS A 1 -3.438 20.263 -5.190 1.00 0.00 C ATOM 10 NE2 HIS A 1 -3.845 19.323 -6.024 1.00 0.00 N ATOM 0 H1 HIS A 1 1.778 19.888 -8.594 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.092 20.733 -9.898 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.210 21.473 -8.374 1.00 0.00 H new ATOM 0 HA HIS A 1 -0.424 19.124 -9.064 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.151 18.811 -6.815 1.00 0.00 H new ATOM 0 HB3 HIS A 1 0.226 20.530 -6.481 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.821 18.227 -7.625 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.041 20.738 -4.430 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.784 18.925 -6.057 1.00 0.00 H new ATOM 19 N SER A 2 -2.161 20.661 -9.906 1.00 0.00 N ATOM 20 CA SER A 2 -3.246 21.512 -10.380 1.00 0.00 C ATOM 21 C SER A 2 -4.598 20.976 -9.920 1.00 0.00 C ATOM 22 O SER A 2 -5.328 21.646 -9.190 1.00 0.00 O ATOM 23 CB SER A 2 -3.216 21.610 -11.907 1.00 0.00 C ATOM 24 OG SER A 2 -3.736 22.852 -12.349 1.00 0.00 O ATOM 0 H SER A 2 -2.074 19.773 -10.401 1.00 0.00 H new ATOM 0 HA SER A 2 -3.106 22.506 -9.956 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.192 21.494 -12.262 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.797 20.795 -12.338 1.00 0.00 H new ATOM 0 HG SER A 2 -3.704 22.890 -13.328 1.00 0.00 H new ATOM 30 N ASP A 3 -4.924 19.763 -10.353 1.00 0.00 N ATOM 31 CA ASP A 3 -6.188 19.134 -9.986 1.00 0.00 C ATOM 32 C ASP A 3 -5.981 18.104 -8.879 1.00 0.00 C ATOM 33 O ASP A 3 -4.855 17.865 -8.443 1.00 0.00 O ATOM 34 CB ASP A 3 -6.825 18.468 -11.207 1.00 0.00 C ATOM 35 CG ASP A 3 -6.620 19.272 -12.476 1.00 0.00 C ATOM 36 OD1 ASP A 3 -5.464 19.366 -12.939 1.00 0.00 O ATOM 37 OD2 ASP A 3 -7.617 19.805 -13.007 1.00 0.00 O ATOM 0 H ASP A 3 -4.331 19.196 -10.958 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.857 19.910 -9.615 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.400 17.473 -11.338 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.893 18.338 -11.031 1.00 0.00 H new ATOM 42 N ALA A 4 -7.075 17.498 -8.430 1.00 0.00 N ATOM 43 CA ALA A 4 -7.013 16.493 -7.376 1.00 0.00 C ATOM 44 C ALA A 4 -6.965 15.086 -7.961 1.00 0.00 C ATOM 45 O ALA A 4 -7.348 14.117 -7.305 1.00 0.00 O ATOM 46 CB ALA A 4 -8.204 16.637 -6.439 1.00 0.00 C ATOM 0 H ALA A 4 -8.015 17.685 -8.780 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.096 16.653 -6.808 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.145 15.880 -5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.193 17.629 -5.986 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.128 16.505 -7.002 1.00 0.00 H new ATOM 52 N VAL A 5 -6.492 14.981 -9.198 1.00 0.00 N ATOM 53 CA VAL A 5 -6.393 13.691 -9.872 1.00 0.00 C ATOM 54 C VAL A 5 -5.509 12.728 -9.087 1.00 0.00 C ATOM 55 O VAL A 5 -5.756 11.522 -9.062 1.00 0.00 O ATOM 56 CB VAL A 5 -5.829 13.844 -11.297 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.441 14.465 -11.258 1.00 0.00 C ATOM 58 CG2 VAL A 5 -5.800 12.498 -12.005 1.00 0.00 C ATOM 0 H VAL A 5 -6.171 15.773 -9.755 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.403 13.286 -9.931 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.483 14.511 -11.859 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.059 14.565 -12.274 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.496 15.449 -10.792 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.773 13.826 -10.680 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.399 12.624 -13.011 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.169 11.807 -11.447 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.812 12.097 -12.066 1.00 0.00 H new ATOM 68 N PHE A 6 -4.477 13.268 -8.447 1.00 0.00 N ATOM 69 CA PHE A 6 -3.555 12.457 -7.662 1.00 0.00 C ATOM 70 C PHE A 6 -4.305 11.642 -6.613 1.00 0.00 C ATOM 71 O PHE A 6 -3.818 10.614 -6.141 1.00 0.00 O ATOM 72 CB PHE A 6 -2.511 13.346 -6.982 1.00 0.00 C ATOM 73 CG PHE A 6 -1.619 12.603 -6.030 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.369 11.251 -6.205 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.029 13.256 -4.959 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.548 10.564 -5.331 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.207 12.574 -4.082 1.00 0.00 C ATOM 78 CZ PHE A 6 0.033 11.227 -4.267 1.00 0.00 C ATOM 0 H PHE A 6 -4.259 14.264 -8.457 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.050 11.768 -8.339 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.897 13.821 -7.747 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.021 14.144 -6.442 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.821 10.728 -7.035 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.214 14.309 -4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.361 9.511 -5.479 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.248 13.095 -3.252 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.674 10.692 -3.581 1.00 0.00 H new ATOM 88 N THR A 7 -5.496 12.109 -6.250 1.00 0.00 N ATOM 89 CA THR A 7 -6.315 11.426 -5.256 1.00 0.00 C ATOM 90 C THR A 7 -6.539 9.967 -5.637 1.00 0.00 C ATOM 91 O THR A 7 -6.521 9.082 -4.781 1.00 0.00 O ATOM 92 CB THR A 7 -7.681 12.116 -5.083 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.536 13.295 -4.284 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.683 11.176 -4.431 1.00 0.00 C ATOM 0 H THR A 7 -5.915 12.958 -6.630 1.00 0.00 H new ATOM 0 HA THR A 7 -5.771 11.473 -4.312 1.00 0.00 H new ATOM 0 HB THR A 7 -8.053 12.390 -6.070 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.408 13.729 -4.180 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.640 11.685 -4.319 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.813 10.292 -5.056 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.315 10.876 -3.450 1.00 0.00 H new ATOM 102 N ASP A 8 -6.750 9.723 -6.925 1.00 0.00 N ATOM 103 CA ASP A 8 -6.977 8.370 -7.420 1.00 0.00 C ATOM 104 C ASP A 8 -5.715 7.524 -7.286 1.00 0.00 C ATOM 105 O ASP A 8 -5.769 6.376 -6.845 1.00 0.00 O ATOM 106 CB ASP A 8 -7.428 8.407 -8.881 1.00 0.00 C ATOM 107 CG ASP A 8 -8.259 9.634 -9.200 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.179 9.948 -8.414 1.00 0.00 O ATOM 109 OD2 ASP A 8 -7.991 10.281 -10.233 1.00 0.00 O ATOM 0 H ASP A 8 -6.769 10.444 -7.646 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.763 7.916 -6.817 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.552 8.387 -9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.009 7.511 -9.102 1.00 0.00 H new ATOM 114 N ASN A 9 -4.579 8.098 -7.669 1.00 0.00 N ATOM 115 CA ASN A 9 -3.304 7.396 -7.593 1.00 0.00 C ATOM 116 C ASN A 9 -2.896 7.164 -6.141 1.00 0.00 C ATOM 117 O ASN A 9 -2.366 6.108 -5.795 1.00 0.00 O ATOM 118 CB ASN A 9 -2.216 8.190 -8.320 1.00 0.00 C ATOM 119 CG ASN A 9 -2.078 7.785 -9.774 1.00 0.00 C ATOM 120 OD1 ASN A 9 -0.972 7.723 -10.311 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.205 7.507 -10.420 1.00 0.00 N ATOM 0 H ASN A 9 -4.516 9.048 -8.035 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.422 6.427 -8.078 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.447 9.254 -8.262 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.263 8.043 -7.813 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.175 7.229 -11.401 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.100 7.572 -9.935 1.00 0.00 H new ATOM 128 N TYR A 10 -3.148 8.158 -5.297 1.00 0.00 N ATOM 129 CA TYR A 10 -2.805 8.064 -3.882 1.00 0.00 C ATOM 130 C TYR A 10 -3.681 7.032 -3.177 1.00 0.00 C ATOM 131 O TYR A 10 -3.188 6.192 -2.425 1.00 0.00 O ATOM 132 CB TYR A 10 -2.960 9.428 -3.207 1.00 0.00 C ATOM 133 CG TYR A 10 -3.440 9.343 -1.775 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.712 8.645 -0.819 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.620 9.960 -1.379 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.146 8.565 0.490 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.060 9.886 -0.072 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.321 9.187 0.859 1.00 0.00 C ATOM 139 OH TYR A 10 -4.757 9.110 2.161 1.00 0.00 O ATOM 0 H TYR A 10 -3.588 9.038 -5.567 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.766 7.744 -3.806 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.002 9.947 -3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.663 10.031 -3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.792 8.157 -1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.203 10.507 -2.105 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.569 8.018 1.221 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.979 10.373 0.220 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.599 9.603 2.254 1.00 0.00 H new ATOM 149 N THR A 11 -4.985 7.102 -3.428 1.00 0.00 N ATOM 150 CA THR A 11 -5.931 6.176 -2.818 1.00 0.00 C ATOM 151 C THR A 11 -5.667 4.744 -3.269 1.00 0.00 C ATOM 152 O THR A 11 -5.674 3.817 -2.459 1.00 0.00 O ATOM 153 CB THR A 11 -7.385 6.551 -3.162 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.250 6.206 -2.074 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.842 5.839 -4.426 1.00 0.00 C ATOM 0 H THR A 11 -5.410 7.790 -4.049 1.00 0.00 H new ATOM 0 HA THR A 11 -5.791 6.246 -1.739 1.00 0.00 H new ATOM 0 HB THR A 11 -7.430 7.626 -3.334 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.172 6.449 -2.300 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.871 6.119 -4.649 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.199 6.126 -5.258 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.783 4.761 -4.278 1.00 0.00 H new ATOM 163 N ARG A 12 -5.433 4.571 -4.566 1.00 0.00 N ATOM 164 CA ARG A 12 -5.167 3.250 -5.124 1.00 0.00 C ATOM 165 C ARG A 12 -3.773 2.767 -4.736 1.00 0.00 C ATOM 166 O ARG A 12 -3.571 1.585 -4.452 1.00 0.00 O ATOM 167 CB ARG A 12 -5.302 3.281 -6.648 1.00 0.00 C ATOM 168 CG ARG A 12 -4.300 4.198 -7.330 1.00 0.00 C ATOM 169 CD ARG A 12 -3.020 3.459 -7.686 1.00 0.00 C ATOM 170 NE ARG A 12 -3.205 2.560 -8.822 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.207 2.122 -9.582 1.00 0.00 C ATOM 172 NH1 ARG A 12 -0.961 2.497 -9.328 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.455 1.306 -10.599 1.00 0.00 N ATOM 0 H ARG A 12 -5.422 5.328 -5.249 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.900 2.555 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.179 2.270 -7.036 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.311 3.601 -6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.744 4.615 -8.234 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.067 5.036 -6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.237 4.181 -7.919 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.680 2.887 -6.823 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.152 2.252 -9.044 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.766 3.124 -8.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.197 2.159 -9.913 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.412 1.015 -10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.688 0.970 -11.182 1.00 0.00 H new ATOM 187 N LEU A 13 -2.815 3.687 -4.727 1.00 0.00 N ATOM 188 CA LEU A 13 -1.439 3.355 -4.373 1.00 0.00 C ATOM 189 C LEU A 13 -1.360 2.797 -2.956 1.00 0.00 C ATOM 190 O LEU A 13 -0.519 1.949 -2.658 1.00 0.00 O ATOM 191 CB LEU A 13 -0.547 4.591 -4.498 1.00 0.00 C ATOM 192 CG LEU A 13 0.909 4.415 -4.065 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.019 4.420 -2.548 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.484 3.129 -4.638 1.00 0.00 C ATOM 0 H LEU A 13 -2.965 4.668 -4.961 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.087 2.589 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.559 4.919 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.987 5.393 -3.905 1.00 0.00 H new ATOM 0 HG LEU A 13 1.487 5.253 -4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.062 4.294 -2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.647 5.368 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.427 3.602 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.521 3.020 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.903 2.279 -4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.441 3.164 -5.727 1.00 0.00 H new ATOM 206 N ARG A 14 -2.242 3.278 -2.086 1.00 0.00 N ATOM 207 CA ARG A 14 -2.273 2.827 -0.700 1.00 0.00 C ATOM 208 C ARG A 14 -2.463 1.315 -0.625 1.00 0.00 C ATOM 209 O ARG A 14 -2.053 0.675 0.344 1.00 0.00 O ATOM 210 CB ARG A 14 -3.397 3.532 0.063 1.00 0.00 C ATOM 211 CG ARG A 14 -4.724 2.793 0.011 1.00 0.00 C ATOM 212 CD ARG A 14 -5.897 3.740 0.216 1.00 0.00 C ATOM 213 NE ARG A 14 -7.171 3.117 -0.132 1.00 0.00 N ATOM 214 CZ ARG A 14 -8.346 3.550 0.311 1.00 0.00 C ATOM 215 NH1 ARG A 14 -8.408 4.602 1.115 1.00 0.00 N ATOM 216 NH2 ARG A 14 -9.462 2.930 -0.051 1.00 0.00 N ATOM 0 H ARG A 14 -2.945 3.980 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.317 3.079 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.098 3.652 1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.532 4.533 -0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.824 2.290 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.741 2.019 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.924 4.064 1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.752 4.633 -0.392 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.158 2.305 -0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.552 5.081 1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.312 4.932 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.418 2.120 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.364 3.263 0.290 1.00 0.00 H new ATOM 230 N LYS A 15 -3.087 0.750 -1.653 1.00 0.00 N ATOM 231 CA LYS A 15 -3.331 -0.686 -1.705 1.00 0.00 C ATOM 232 C LYS A 15 -2.027 -1.453 -1.906 1.00 0.00 C ATOM 233 O LYS A 15 -1.838 -2.530 -1.342 1.00 0.00 O ATOM 234 CB LYS A 15 -4.309 -1.018 -2.834 1.00 0.00 C ATOM 235 CG LYS A 15 -3.645 -1.158 -4.192 1.00 0.00 C ATOM 236 CD LYS A 15 -4.615 -0.853 -5.321 1.00 0.00 C ATOM 237 CE LYS A 15 -5.362 -2.101 -5.768 1.00 0.00 C ATOM 238 NZ LYS A 15 -6.575 -1.766 -6.563 1.00 0.00 N ATOM 0 H LYS A 15 -3.433 1.266 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.768 -0.989 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.826 -1.947 -2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.067 -0.237 -2.888 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.791 -0.483 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.259 -2.171 -4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.330 -0.098 -4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.070 -0.432 -6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.699 -2.727 -6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.651 -2.684 -4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.056 -2.643 -6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.220 -1.190 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.298 -1.231 -7.411 1.00 0.00 H new ATOM 252 N GLN A 16 -1.133 -0.889 -2.711 1.00 0.00 N ATOM 253 CA GLN A 16 0.153 -1.520 -2.985 1.00 0.00 C ATOM 254 C GLN A 16 1.014 -1.568 -1.727 1.00 0.00 C ATOM 255 O GLN A 16 1.827 -2.476 -1.555 1.00 0.00 O ATOM 256 CB GLN A 16 0.889 -0.765 -4.093 1.00 0.00 C ATOM 257 CG GLN A 16 0.198 -0.842 -5.445 1.00 0.00 C ATOM 258 CD GLN A 16 0.645 -2.038 -6.261 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.371 -1.897 -7.245 1.00 0.00 O ATOM 260 NE2 GLN A 16 0.211 -3.227 -5.857 1.00 0.00 N ATOM 0 H GLN A 16 -1.275 0.003 -3.185 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.034 -2.542 -3.314 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.988 0.281 -3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.898 -1.167 -4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.881 -0.892 -5.295 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.400 0.071 -6.005 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.389 -3.299 -5.036 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.478 -4.068 -6.368 1.00 0.00 H new ATOM 269 N MET A 17 0.831 -0.585 -0.852 1.00 0.00 N ATOM 270 CA MET A 17 1.591 -0.517 0.390 1.00 0.00 C ATOM 271 C MET A 17 1.429 -1.801 1.198 1.00 0.00 C ATOM 272 O MET A 17 2.232 -2.094 2.083 1.00 0.00 O ATOM 273 CB MET A 17 1.141 0.684 1.224 1.00 0.00 C ATOM 274 CG MET A 17 1.330 2.018 0.520 1.00 0.00 C ATOM 275 SD MET A 17 0.723 3.409 1.493 1.00 0.00 S ATOM 276 CE MET A 17 1.649 4.760 0.766 1.00 0.00 C ATOM 0 H MET A 17 0.163 0.175 -0.980 1.00 0.00 H new ATOM 0 HA MET A 17 2.644 -0.399 0.136 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.088 0.564 1.481 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.698 0.695 2.161 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.389 2.164 0.305 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.811 1.996 -0.438 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.165 5.312 1.552 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.380 4.363 0.061 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.966 5.429 0.242 1.00 0.00 H new ATOM 286 N ALA A 18 0.385 -2.562 0.888 1.00 0.00 N ATOM 287 CA ALA A 18 0.119 -3.815 1.583 1.00 0.00 C ATOM 288 C ALA A 18 1.239 -4.823 1.347 1.00 0.00 C ATOM 289 O ALA A 18 1.767 -5.412 2.291 1.00 0.00 O ATOM 290 CB ALA A 18 -1.216 -4.393 1.138 1.00 0.00 C ATOM 0 H ALA A 18 -0.291 -2.332 0.159 1.00 0.00 H new ATOM 0 HA ALA A 18 0.074 -3.606 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.401 -5.329 1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.013 -3.685 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.192 -4.580 0.064 1.00 0.00 H new ATOM 296 N VAL A 19 1.598 -5.016 0.082 1.00 0.00 N ATOM 297 CA VAL A 19 2.656 -5.953 -0.278 1.00 0.00 C ATOM 298 C VAL A 19 4.020 -5.439 0.170 1.00 0.00 C ATOM 299 O VAL A 19 4.801 -6.170 0.779 1.00 0.00 O ATOM 300 CB VAL A 19 2.688 -6.206 -1.797 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.106 -6.504 -2.259 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.748 -7.344 -2.167 1.00 0.00 C ATOM 0 H VAL A 19 1.172 -4.536 -0.711 1.00 0.00 H new ATOM 0 HA VAL A 19 2.438 -6.890 0.234 1.00 0.00 H new ATOM 0 HB VAL A 19 2.348 -5.304 -2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.109 -6.680 -3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.750 -5.655 -2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.477 -7.391 -1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.783 -7.509 -3.244 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.056 -8.253 -1.650 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.731 -7.086 -1.872 1.00 0.00 H new ATOM 312 N LYS A 20 4.300 -4.177 -0.137 1.00 0.00 N ATOM 313 CA LYS A 20 5.569 -3.563 0.235 1.00 0.00 C ATOM 314 C LYS A 20 5.824 -3.704 1.732 1.00 0.00 C ATOM 315 O LYS A 20 6.970 -3.806 2.171 1.00 0.00 O ATOM 316 CB LYS A 20 5.578 -2.084 -0.158 1.00 0.00 C ATOM 317 CG LYS A 20 5.108 -1.158 0.950 1.00 0.00 C ATOM 318 CD LYS A 20 5.281 0.302 0.567 1.00 0.00 C ATOM 319 CE LYS A 20 4.925 0.541 -0.892 1.00 0.00 C ATOM 320 NZ LYS A 20 6.087 0.301 -1.792 1.00 0.00 N ATOM 0 H LYS A 20 3.665 -3.559 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 20 6.365 -4.080 -0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.589 -1.801 -0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.941 -1.945 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.059 -1.356 1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.669 -1.365 1.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.650 0.923 1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.312 0.606 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.103 -0.115 -1.178 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.574 1.565 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.204 1.113 -2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.949 0.182 -1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.921 -0.560 -2.352 1.00 0.00 H new ATOM 334 N LYS A 21 4.748 -3.711 2.513 1.00 0.00 N ATOM 335 CA LYS A 21 4.854 -3.842 3.961 1.00 0.00 C ATOM 336 C LYS A 21 5.433 -5.201 4.343 1.00 0.00 C ATOM 337 O LYS A 21 6.410 -5.283 5.089 1.00 0.00 O ATOM 338 CB LYS A 21 3.481 -3.660 4.612 1.00 0.00 C ATOM 339 CG LYS A 21 3.456 -4.014 6.088 1.00 0.00 C ATOM 340 CD LYS A 21 3.282 -5.509 6.300 1.00 0.00 C ATOM 341 CE LYS A 21 2.563 -5.807 7.607 1.00 0.00 C ATOM 342 NZ LYS A 21 2.972 -7.120 8.178 1.00 0.00 N ATOM 0 H LYS A 21 3.792 -3.627 2.166 1.00 0.00 H new ATOM 0 HA LYS A 21 5.527 -3.065 4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.165 -2.624 4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.754 -4.279 4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.383 -3.684 6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.642 -3.479 6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.718 -5.932 5.469 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.258 -5.993 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.775 -5.016 8.327 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.486 -5.804 7.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.460 -7.286 9.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.747 -7.878 7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.995 -7.114 8.363 1.00 0.00 H new ATOM 356 N TYR A 22 4.826 -6.264 3.827 1.00 0.00 N ATOM 357 CA TYR A 22 5.281 -7.618 4.116 1.00 0.00 C ATOM 358 C TYR A 22 6.586 -7.921 3.387 1.00 0.00 C ATOM 359 O TYR A 22 7.550 -8.400 3.987 1.00 0.00 O ATOM 360 CB TYR A 22 4.211 -8.635 3.712 1.00 0.00 C ATOM 361 CG TYR A 22 4.392 -9.182 2.315 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.503 -9.951 1.988 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.455 -8.931 1.321 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.674 -10.453 0.712 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.616 -9.430 0.043 1.00 0.00 C ATOM 366 CZ TYR A 22 4.727 -10.190 -0.256 1.00 0.00 C ATOM 367 OH TYR A 22 4.893 -10.688 -1.529 1.00 0.00 O ATOM 0 H TYR A 22 4.018 -6.214 3.207 1.00 0.00 H new ATOM 0 HA TYR A 22 5.459 -7.693 5.189 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.222 -9.463 4.421 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.230 -8.166 3.785 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.245 -10.160 2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.585 -8.335 1.551 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.544 -11.048 0.474 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.876 -9.226 -0.717 1.00 0.00 H new ATOM 0 HH TYR A 22 4.137 -10.413 -2.089 1.00 0.00 H new ATOM 377 N LEU A 23 6.611 -7.638 2.090 1.00 0.00 N ATOM 378 CA LEU A 23 7.799 -7.879 1.277 1.00 0.00 C ATOM 379 C LEU A 23 9.025 -7.214 1.894 1.00 0.00 C ATOM 380 O LEU A 23 10.138 -7.728 1.793 1.00 0.00 O ATOM 381 CB LEU A 23 7.582 -7.356 -0.144 1.00 0.00 C ATOM 382 CG LEU A 23 8.682 -6.452 -0.702 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.486 -6.230 -2.193 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.706 -5.122 0.039 1.00 0.00 C ATOM 0 H LEU A 23 5.823 -7.242 1.578 1.00 0.00 H new ATOM 0 HA LEU A 23 7.972 -8.955 1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.469 -8.211 -0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.641 -6.806 -0.168 1.00 0.00 H new ATOM 0 HG LEU A 23 9.642 -6.946 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.278 -5.584 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.520 -7.188 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.519 -5.758 -2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.495 -4.491 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.744 -4.623 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.896 -5.299 1.098 1.00 0.00 H new ATOM 396 N ASN A 24 8.812 -6.070 2.536 1.00 0.00 N ATOM 397 CA ASN A 24 9.900 -5.336 3.172 1.00 0.00 C ATOM 398 C ASN A 24 10.413 -6.080 4.401 1.00 0.00 C ATOM 399 O ASN A 24 11.600 -6.027 4.720 1.00 0.00 O ATOM 400 CB ASN A 24 9.433 -3.934 3.568 1.00 0.00 C ATOM 401 CG ASN A 24 9.620 -2.925 2.452 1.00 0.00 C ATOM 402 OD1 ASN A 24 8.707 -2.165 2.128 1.00 0.00 O ATOM 403 ND2 ASN A 24 10.807 -2.914 1.857 1.00 0.00 N ATOM 0 H ASN A 24 7.896 -5.631 2.630 1.00 0.00 H new ATOM 0 HA ASN A 24 10.716 -5.251 2.455 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.380 -3.970 3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.986 -3.605 4.448 1.00 0.00 H new ATOM 0 HD21 ASN A 24 10.991 -2.257 1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.535 -3.562 2.158 1.00 0.00 H new ATOM 410 N SER A 25 9.509 -6.774 5.086 1.00 0.00 N ATOM 411 CA SER A 25 9.869 -7.526 6.282 1.00 0.00 C ATOM 412 C SER A 25 10.570 -8.831 5.912 1.00 0.00 C ATOM 413 O SER A 25 11.467 -9.288 6.621 1.00 0.00 O ATOM 414 CB SER A 25 8.623 -7.823 7.118 1.00 0.00 C ATOM 415 OG SER A 25 8.966 -8.087 8.467 1.00 0.00 O ATOM 0 H SER A 25 8.523 -6.831 4.833 1.00 0.00 H new ATOM 0 HA SER A 25 10.556 -6.918 6.871 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.940 -6.975 7.072 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.096 -8.680 6.699 1.00 0.00 H new ATOM 0 HG SER A 25 8.153 -8.272 8.981 1.00 0.00 H new ATOM 421 N ILE A 26 10.153 -9.424 4.799 1.00 0.00 N ATOM 422 CA ILE A 26 10.740 -10.674 4.334 1.00 0.00 C ATOM 423 C ILE A 26 11.746 -10.427 3.215 1.00 0.00 C ATOM 424 O ILE A 26 12.902 -10.842 3.301 1.00 0.00 O ATOM 425 CB ILE A 26 9.660 -11.651 3.833 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.229 -12.556 2.738 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.451 -10.885 3.319 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.013 -12.021 1.339 1.00 0.00 C ATOM 0 H ILE A 26 9.411 -9.059 4.202 1.00 0.00 H new ATOM 0 HA ILE A 26 11.252 -11.118 5.187 1.00 0.00 H new ATOM 0 HB ILE A 26 9.342 -12.277 4.667 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.298 -12.689 2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.769 -13.541 2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.696 -11.589 2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.035 -10.279 4.124 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.753 -10.238 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.442 -12.713 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.945 -11.915 1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.497 -11.049 1.242 1.00 0.00 H new ATOM 440 N LEU A 27 11.298 -9.747 2.165 1.00 0.00 N ATOM 441 CA LEU A 27 12.159 -9.442 1.027 1.00 0.00 C ATOM 442 C LEU A 27 13.298 -8.515 1.440 1.00 0.00 C ATOM 443 O LEU A 27 14.371 -8.528 0.839 1.00 0.00 O ATOM 444 CB LEU A 27 11.344 -8.799 -0.096 1.00 0.00 C ATOM 445 CG LEU A 27 11.776 -9.145 -1.521 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.074 -10.631 -1.643 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.705 -8.730 -2.519 1.00 0.00 C ATOM 0 H LEU A 27 10.344 -9.397 2.078 1.00 0.00 H new ATOM 0 HA LEU A 27 12.588 -10.377 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.301 -9.090 0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.389 -7.716 0.023 1.00 0.00 H new ATOM 0 HG LEU A 27 12.688 -8.593 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.380 -10.858 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.877 -10.899 -0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.179 -11.203 -1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.030 -8.984 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.776 -9.254 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.541 -7.655 -2.451 1.00 0.00 H new ATOM 459 N ASN A 28 13.056 -7.712 2.471 1.00 0.00 N ATOM 460 CA ASN A 28 14.062 -6.779 2.966 1.00 0.00 C ATOM 461 C ASN A 28 14.285 -6.963 4.463 1.00 0.00 C ATOM 462 O ASN A 28 14.972 -6.167 5.102 1.00 0.00 O ATOM 463 CB ASN A 28 13.638 -5.338 2.675 1.00 0.00 C ATOM 464 CG ASN A 28 14.479 -4.325 3.428 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.516 -3.877 2.939 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.035 -3.959 4.624 1.00 0.00 N ATOM 0 H ASN A 28 12.172 -7.689 2.980 1.00 0.00 H new ATOM 0 HA ASN A 28 14.999 -6.986 2.449 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.717 -5.148 1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.590 -5.209 2.945 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.559 -3.280 5.177 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.170 -4.356 4.990 1.00 0.00 H new ATOM 473 N GLY A 29 13.700 -8.020 5.018 1.00 0.00 N ATOM 474 CA GLY A 29 13.847 -8.291 6.436 1.00 0.00 C ATOM 475 C GLY A 29 15.212 -7.896 6.963 1.00 0.00 C ATOM 476 O GLY A 29 15.347 -6.894 7.667 1.00 0.00 O ATOM 0 H GLY A 29 13.127 -8.694 4.510 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.078 -7.751 6.988 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.684 -9.353 6.619 1.00 0.00 H new TER 480 GLY A 29