USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 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= 0.12 K(o=0.12,f=-1.4) USER MOD Single : A 1 HIS N :NH3+ -151:sc= 0.378 (180deg=0.12) 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 SER OG : rot 65:sc= 1.23 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : 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= -0.0436 K(o=-0.044,f=-2.7!) USER MOD Single : A 17 MET CE :methyl 172:sc= 0 (180deg=-0.0756) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0.0621 X(o=0.062,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 179:sc= 0.675 (180deg=0.674) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 17.587 -12.253 -12.603 1.00 0.00 N ATOM 2 CA HIS A 1 18.617 -11.301 -12.115 1.00 0.00 C ATOM 3 C HIS A 1 17.992 -10.197 -11.255 1.00 0.00 C ATOM 4 O HIS A 1 16.766 -10.073 -11.189 1.00 0.00 O ATOM 5 CB HIS A 1 19.440 -10.717 -13.283 1.00 0.00 C ATOM 6 CG HIS A 1 18.654 -9.809 -14.205 1.00 0.00 C ATOM 7 ND1 HIS A 1 17.422 -10.117 -14.791 1.00 0.00 N ATOM 8 CD2 HIS A 1 19.034 -8.562 -14.610 1.00 0.00 C ATOM 9 CE1 HIS A 1 17.091 -9.049 -15.540 1.00 0.00 C ATOM 10 NE2 HIS A 1 18.038 -8.100 -15.445 1.00 0.00 N ATOM 0 H1 HIS A 1 18.016 -13.191 -12.735 1.00 0.00 H new ATOM 0 H2 HIS A 1 16.818 -12.319 -11.906 1.00 0.00 H new ATOM 0 H3 HIS A 1 17.205 -11.916 -13.510 1.00 0.00 H new ATOM 0 HA HIS A 1 19.306 -11.856 -11.479 1.00 0.00 H new ATOM 0 HB2 HIS A 1 20.283 -10.160 -12.875 1.00 0.00 H new ATOM 0 HB3 HIS A 1 19.854 -11.539 -13.867 1.00 0.00 H new ATOM 0 HD2 HIS A 1 19.937 -8.040 -14.331 1.00 0.00 H new ATOM 0 HE1 HIS A 1 16.192 -8.966 -16.133 1.00 0.00 H new ATOM 0 HE2 HIS A 1 18.023 -7.193 -15.911 1.00 0.00 H new ATOM 20 N SER A 2 18.831 -9.387 -10.596 1.00 0.00 N ATOM 21 CA SER A 2 18.418 -8.397 -9.574 1.00 0.00 C ATOM 22 C SER A 2 19.046 -7.003 -9.771 1.00 0.00 C ATOM 23 O SER A 2 18.987 -6.158 -8.878 1.00 0.00 O ATOM 24 CB SER A 2 18.743 -8.935 -8.169 1.00 0.00 C ATOM 25 OG SER A 2 18.115 -10.190 -7.944 1.00 0.00 O ATOM 0 H SER A 2 19.838 -9.396 -10.757 1.00 0.00 H new ATOM 0 HA SER A 2 17.343 -8.261 -9.688 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.822 -9.040 -8.057 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.412 -8.219 -7.417 1.00 0.00 H new ATOM 0 HG SER A 2 18.338 -10.511 -7.045 1.00 0.00 H new ATOM 31 N ASP A 3 19.650 -6.743 -10.937 1.00 0.00 N ATOM 32 CA ASP A 3 20.313 -5.470 -11.280 1.00 0.00 C ATOM 33 C ASP A 3 19.358 -4.259 -11.328 1.00 0.00 C ATOM 34 O ASP A 3 19.756 -3.125 -11.051 1.00 0.00 O ATOM 35 CB ASP A 3 20.979 -5.643 -12.650 1.00 0.00 C ATOM 36 CG ASP A 3 21.903 -4.466 -13.009 1.00 0.00 C ATOM 37 OD1 ASP A 3 22.966 -4.313 -12.360 1.00 0.00 O ATOM 38 OD2 ASP A 3 21.584 -3.712 -13.959 1.00 0.00 O ATOM 0 H ASP A 3 19.695 -7.428 -11.691 1.00 0.00 H new ATOM 0 HA ASP A 3 21.034 -5.253 -10.492 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.555 -6.568 -12.656 1.00 0.00 H new ATOM 0 HB3 ASP A 3 20.209 -5.742 -13.415 1.00 0.00 H new ATOM 43 N GLY A 4 18.092 -4.515 -11.674 1.00 0.00 N ATOM 44 CA GLY A 4 17.051 -3.493 -11.873 1.00 0.00 C ATOM 45 C GLY A 4 15.618 -3.984 -11.694 1.00 0.00 C ATOM 46 O GLY A 4 14.793 -3.296 -11.094 1.00 0.00 O ATOM 0 H GLY A 4 17.751 -5.464 -11.828 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.228 -2.676 -11.174 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.155 -3.082 -12.877 1.00 0.00 H new ATOM 50 N ILE A 5 15.340 -5.216 -12.122 1.00 0.00 N ATOM 51 CA ILE A 5 14.093 -5.947 -11.879 1.00 0.00 C ATOM 52 C ILE A 5 13.689 -5.974 -10.399 1.00 0.00 C ATOM 53 O ILE A 5 12.507 -5.912 -10.058 1.00 0.00 O ATOM 54 CB ILE A 5 14.278 -7.357 -12.461 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.199 -7.331 -14.000 1.00 0.00 C ATOM 56 CG2 ILE A 5 13.334 -8.391 -11.845 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.804 -7.110 -14.595 1.00 0.00 C ATOM 0 H ILE A 5 16.007 -5.757 -12.672 1.00 0.00 H new ATOM 0 HA ILE A 5 13.265 -5.436 -12.370 1.00 0.00 H new ATOM 0 HB ILE A 5 15.280 -7.685 -12.185 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.858 -6.543 -14.365 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.590 -8.275 -14.381 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.515 -9.365 -12.299 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.512 -8.452 -10.771 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.301 -8.093 -12.025 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.868 -7.110 -15.683 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.139 -7.911 -14.271 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.411 -6.152 -14.255 1.00 0.00 H new ATOM 69 N PHE A 6 14.682 -6.030 -9.516 1.00 0.00 N ATOM 70 CA PHE A 6 14.492 -6.007 -8.061 1.00 0.00 C ATOM 71 C PHE A 6 13.958 -4.651 -7.566 1.00 0.00 C ATOM 72 O PHE A 6 13.195 -4.579 -6.602 1.00 0.00 O ATOM 73 CB PHE A 6 15.832 -6.345 -7.402 1.00 0.00 C ATOM 74 CG PHE A 6 15.753 -6.559 -5.904 1.00 0.00 C ATOM 75 CD1 PHE A 6 15.281 -7.784 -5.398 1.00 0.00 C ATOM 76 CD2 PHE A 6 16.144 -5.537 -5.018 1.00 0.00 C ATOM 77 CE1 PHE A 6 15.201 -7.989 -4.009 1.00 0.00 C ATOM 78 CE2 PHE A 6 16.064 -5.743 -3.627 1.00 0.00 C ATOM 79 CZ PHE A 6 15.592 -6.969 -3.123 1.00 0.00 C ATOM 0 H PHE A 6 15.662 -6.094 -9.793 1.00 0.00 H new ATOM 0 HA PHE A 6 13.739 -6.745 -7.787 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.235 -7.246 -7.865 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.537 -5.539 -7.606 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.980 -8.568 -6.077 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.505 -4.596 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.839 -8.930 -3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 6 16.365 -4.960 -2.947 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.530 -7.127 -2.056 1.00 0.00 H new ATOM 89 N THR A 7 14.317 -3.578 -8.273 1.00 0.00 N ATOM 90 CA THR A 7 13.877 -2.196 -7.998 1.00 0.00 C ATOM 91 C THR A 7 12.494 -1.918 -8.560 1.00 0.00 C ATOM 92 O THR A 7 11.670 -1.267 -7.918 1.00 0.00 O ATOM 93 CB THR A 7 14.891 -1.163 -8.527 1.00 0.00 C ATOM 94 OG1 THR A 7 16.193 -1.484 -8.076 1.00 0.00 O ATOM 95 CG2 THR A 7 14.601 0.259 -8.044 1.00 0.00 C ATOM 0 H THR A 7 14.940 -3.641 -9.078 1.00 0.00 H new ATOM 0 HA THR A 7 13.822 -2.096 -6.914 1.00 0.00 H new ATOM 0 HB THR A 7 14.810 -1.199 -9.613 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.830 -0.823 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.349 0.941 -8.450 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.611 0.563 -8.383 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.637 0.288 -6.955 1.00 0.00 H new ATOM 103 N ASP A 8 12.189 -2.502 -9.710 1.00 0.00 N ATOM 104 CA ASP A 8 10.828 -2.494 -10.247 1.00 0.00 C ATOM 105 C ASP A 8 9.861 -3.313 -9.392 1.00 0.00 C ATOM 106 O ASP A 8 8.722 -2.906 -9.164 1.00 0.00 O ATOM 107 CB ASP A 8 10.799 -2.996 -11.692 1.00 0.00 C ATOM 108 CG ASP A 8 11.455 -2.029 -12.689 1.00 0.00 C ATOM 109 OD1 ASP A 8 11.102 -0.824 -12.693 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.291 -2.479 -13.511 1.00 0.00 O ATOM 0 H ASP A 8 12.867 -2.991 -10.295 1.00 0.00 H new ATOM 0 HA ASP A 8 10.495 -1.456 -10.225 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.307 -3.959 -11.744 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.764 -3.165 -11.989 1.00 0.00 H new ATOM 115 N SER A 9 10.338 -4.428 -8.845 1.00 0.00 N ATOM 116 CA SER A 9 9.585 -5.238 -7.883 1.00 0.00 C ATOM 117 C SER A 9 9.330 -4.497 -6.562 1.00 0.00 C ATOM 118 O SER A 9 8.332 -4.759 -5.890 1.00 0.00 O ATOM 119 CB SER A 9 10.299 -6.566 -7.601 1.00 0.00 C ATOM 120 OG SER A 9 10.506 -7.302 -8.796 1.00 0.00 O ATOM 0 H SER A 9 11.264 -4.800 -9.056 1.00 0.00 H new ATOM 0 HA SER A 9 8.618 -5.439 -8.344 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.258 -6.371 -7.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.707 -7.159 -6.904 1.00 0.00 H new ATOM 0 HG SER A 9 11.118 -6.810 -9.382 1.00 0.00 H new ATOM 126 N TYR A 10 10.178 -3.523 -6.210 1.00 0.00 N ATOM 127 CA TYR A 10 9.930 -2.619 -5.083 1.00 0.00 C ATOM 128 C TYR A 10 8.861 -1.570 -5.419 1.00 0.00 C ATOM 129 O TYR A 10 7.977 -1.300 -4.608 1.00 0.00 O ATOM 130 CB TYR A 10 11.231 -1.943 -4.639 1.00 0.00 C ATOM 131 CG TYR A 10 11.138 -1.396 -3.227 1.00 0.00 C ATOM 132 CD1 TYR A 10 11.381 -2.245 -2.128 1.00 0.00 C ATOM 133 CD2 TYR A 10 10.749 -0.060 -3.010 1.00 0.00 C ATOM 134 CE1 TYR A 10 11.237 -1.759 -0.813 1.00 0.00 C ATOM 135 CE2 TYR A 10 10.604 0.429 -1.697 1.00 0.00 C ATOM 136 CZ TYR A 10 10.846 -0.419 -0.596 1.00 0.00 C ATOM 137 OH TYR A 10 10.701 0.059 0.670 1.00 0.00 O ATOM 0 H TYR A 10 11.054 -3.340 -6.699 1.00 0.00 H new ATOM 0 HA TYR A 10 9.549 -3.220 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.049 -2.661 -4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.470 -1.132 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.678 -3.270 -2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.562 0.591 -3.851 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.425 -2.410 0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.307 1.454 -1.533 1.00 0.00 H new ATOM 0 HH TYR A 10 10.429 1.000 0.635 1.00 0.00 H new ATOM 147 N SER A 11 8.865 -1.030 -6.642 1.00 0.00 N ATOM 148 CA SER A 11 7.783 -0.182 -7.150 1.00 0.00 C ATOM 149 C SER A 11 6.435 -0.920 -7.248 1.00 0.00 C ATOM 150 O SER A 11 5.388 -0.300 -7.052 1.00 0.00 O ATOM 151 CB SER A 11 8.205 0.420 -8.487 1.00 0.00 C ATOM 152 OG SER A 11 9.167 1.440 -8.258 1.00 0.00 O ATOM 0 H SER A 11 9.623 -1.170 -7.310 1.00 0.00 H new ATOM 0 HA SER A 11 7.614 0.621 -6.432 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.624 -0.353 -9.131 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.338 0.831 -9.004 1.00 0.00 H new ATOM 0 HG SER A 11 9.442 1.828 -9.115 1.00 0.00 H new ATOM 158 N ARG A 12 6.433 -2.242 -7.480 1.00 0.00 N ATOM 159 CA ARG A 12 5.235 -3.095 -7.367 1.00 0.00 C ATOM 160 C ARG A 12 4.787 -3.265 -5.914 1.00 0.00 C ATOM 161 O ARG A 12 3.590 -3.226 -5.636 1.00 0.00 O ATOM 162 CB ARG A 12 5.488 -4.462 -8.027 1.00 0.00 C ATOM 163 CG ARG A 12 5.624 -4.426 -9.554 1.00 0.00 C ATOM 164 CD ARG A 12 4.323 -3.995 -10.234 1.00 0.00 C ATOM 165 NE ARG A 12 4.384 -4.174 -11.698 1.00 0.00 N ATOM 166 CZ ARG A 12 4.942 -3.366 -12.585 1.00 0.00 C ATOM 167 NH1 ARG A 12 5.541 -2.259 -12.246 1.00 0.00 N ATOM 168 NH2 ARG A 12 4.911 -3.664 -13.852 1.00 0.00 N ATOM 0 H ARG A 12 7.270 -2.756 -7.754 1.00 0.00 H new ATOM 0 HA ARG A 12 4.423 -2.595 -7.895 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.398 -4.890 -7.606 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.670 -5.133 -7.765 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.423 -3.738 -9.831 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.913 -5.413 -9.916 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.493 -4.575 -9.831 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.122 -2.949 -10.004 1.00 0.00 H new ATOM 0 HE ARG A 12 3.946 -5.017 -12.068 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.593 -1.987 -11.264 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.958 -1.665 -12.962 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.456 -4.522 -14.163 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.342 -3.039 -14.534 1.00 0.00 H new ATOM 182 N TYR A 13 5.728 -3.380 -4.977 1.00 0.00 N ATOM 183 CA TYR A 13 5.430 -3.438 -3.543 1.00 0.00 C ATOM 184 C TYR A 13 4.844 -2.123 -2.993 1.00 0.00 C ATOM 185 O TYR A 13 3.916 -2.158 -2.184 1.00 0.00 O ATOM 186 CB TYR A 13 6.682 -3.864 -2.766 1.00 0.00 C ATOM 187 CG TYR A 13 6.460 -4.014 -1.272 1.00 0.00 C ATOM 188 CD1 TYR A 13 5.684 -5.082 -0.778 1.00 0.00 C ATOM 189 CD2 TYR A 13 7.011 -3.075 -0.377 1.00 0.00 C ATOM 190 CE1 TYR A 13 5.451 -5.209 0.605 1.00 0.00 C ATOM 191 CE2 TYR A 13 6.785 -3.201 1.007 1.00 0.00 C ATOM 192 CZ TYR A 13 6.002 -4.266 1.501 1.00 0.00 C ATOM 193 OH TYR A 13 5.783 -4.380 2.840 1.00 0.00 O ATOM 0 H TYR A 13 6.724 -3.436 -5.191 1.00 0.00 H new ATOM 0 HA TYR A 13 4.651 -4.187 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.041 -4.812 -3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.469 -3.129 -2.934 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.267 -5.806 -1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.608 -2.257 -0.753 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.852 -6.026 0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.211 -2.482 1.691 1.00 0.00 H new ATOM 0 HH TYR A 13 6.236 -3.648 3.309 1.00 0.00 H new ATOM 203 N ARG A 14 5.284 -0.958 -3.490 1.00 0.00 N ATOM 204 CA ARG A 14 4.689 0.359 -3.173 1.00 0.00 C ATOM 205 C ARG A 14 3.174 0.443 -3.429 1.00 0.00 C ATOM 206 O ARG A 14 2.482 1.183 -2.727 1.00 0.00 O ATOM 207 CB ARG A 14 5.426 1.468 -3.924 1.00 0.00 C ATOM 208 CG ARG A 14 6.809 1.744 -3.316 1.00 0.00 C ATOM 209 CD ARG A 14 7.483 2.811 -4.172 1.00 0.00 C ATOM 210 NE ARG A 14 8.801 3.211 -3.638 1.00 0.00 N ATOM 211 CZ ARG A 14 9.944 3.320 -4.298 1.00 0.00 C ATOM 212 NH1 ARG A 14 10.078 2.996 -5.554 1.00 0.00 N ATOM 213 NH2 ARG A 14 11.005 3.763 -3.688 1.00 0.00 N ATOM 0 H ARG A 14 6.074 -0.898 -4.133 1.00 0.00 H new ATOM 0 HA ARG A 14 4.813 0.495 -2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.538 1.186 -4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.830 2.380 -3.902 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.713 2.084 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.408 0.833 -3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.604 2.435 -5.188 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.837 3.687 -4.232 1.00 0.00 H new ATOM 0 HE ARG A 14 8.835 3.429 -2.642 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.278 2.638 -6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.982 3.100 -6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.955 4.025 -2.704 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.886 3.848 -4.194 1.00 0.00 H new ATOM 227 N LYS A 15 2.634 -0.338 -4.376 1.00 0.00 N ATOM 228 CA LYS A 15 1.181 -0.434 -4.626 1.00 0.00 C ATOM 229 C LYS A 15 0.442 -1.116 -3.471 1.00 0.00 C ATOM 230 O LYS A 15 -0.630 -0.662 -3.074 1.00 0.00 O ATOM 231 CB LYS A 15 0.898 -1.179 -5.946 1.00 0.00 C ATOM 232 CG LYS A 15 1.598 -0.604 -7.192 1.00 0.00 C ATOM 233 CD LYS A 15 1.285 0.870 -7.500 1.00 0.00 C ATOM 234 CE LYS A 15 -0.213 1.103 -7.741 1.00 0.00 C ATOM 235 NZ LYS A 15 -0.491 2.505 -8.148 1.00 0.00 N ATOM 0 H LYS A 15 3.192 -0.925 -4.995 1.00 0.00 H new ATOM 0 HA LYS A 15 0.806 0.586 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.200 -2.220 -5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.178 -1.177 -6.121 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.675 -0.711 -7.065 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.318 -1.206 -8.056 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.620 1.492 -6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.847 1.183 -8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.568 0.422 -8.515 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.769 0.870 -6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.512 2.626 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.175 3.153 -7.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.020 2.719 -9.028 1.00 0.00 H new ATOM 249 N GLN A 16 1.036 -2.159 -2.890 1.00 0.00 N ATOM 250 CA GLN A 16 0.517 -2.829 -1.692 1.00 0.00 C ATOM 251 C GLN A 16 0.588 -1.914 -0.461 1.00 0.00 C ATOM 252 O GLN A 16 -0.352 -1.881 0.333 1.00 0.00 O ATOM 253 CB GLN A 16 1.296 -4.130 -1.428 1.00 0.00 C ATOM 254 CG GLN A 16 1.243 -5.161 -2.567 1.00 0.00 C ATOM 255 CD GLN A 16 -0.076 -5.927 -2.651 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.160 -5.440 -2.350 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.039 -7.177 -3.057 1.00 0.00 N ATOM 0 H GLN A 16 1.902 -2.569 -3.241 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.531 -3.069 -1.873 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.339 -3.878 -1.234 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.905 -4.592 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.415 -4.650 -3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.057 -5.874 -2.436 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.851 -7.604 -3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.901 -7.720 -3.116 1.00 0.00 H new ATOM 266 N MET A 17 1.655 -1.115 -0.322 1.00 0.00 N ATOM 267 CA MET A 17 1.810 -0.146 0.770 1.00 0.00 C ATOM 268 C MET A 17 0.696 0.907 0.772 1.00 0.00 C ATOM 269 O MET A 17 0.091 1.187 1.808 1.00 0.00 O ATOM 270 CB MET A 17 3.174 0.549 0.657 1.00 0.00 C ATOM 271 CG MET A 17 4.349 -0.412 0.838 1.00 0.00 C ATOM 272 SD MET A 17 5.991 0.352 0.681 1.00 0.00 S ATOM 273 CE MET A 17 6.038 1.373 2.181 1.00 0.00 C ATOM 0 H MET A 17 2.442 -1.124 -0.971 1.00 0.00 H new ATOM 0 HA MET A 17 1.745 -0.697 1.708 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.251 1.030 -0.318 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.237 1.338 1.407 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.272 -0.876 1.821 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.264 -1.211 0.101 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.036 1.794 2.303 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.311 2.181 2.094 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.795 0.758 3.048 1.00 0.00 H new ATOM 283 N ALA A 18 0.385 1.441 -0.410 1.00 0.00 N ATOM 284 CA ALA A 18 -0.713 2.387 -0.631 1.00 0.00 C ATOM 285 C ALA A 18 -2.090 1.812 -0.237 1.00 0.00 C ATOM 286 O ALA A 18 -2.948 2.535 0.274 1.00 0.00 O ATOM 287 CB ALA A 18 -0.686 2.834 -2.097 1.00 0.00 C ATOM 0 H ALA A 18 0.902 1.223 -1.262 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.564 3.248 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.498 3.539 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.268 3.316 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.809 1.966 -2.744 1.00 0.00 H new ATOM 293 N VAL A 19 -2.287 0.502 -0.417 1.00 0.00 N ATOM 294 CA VAL A 19 -3.482 -0.223 0.043 1.00 0.00 C ATOM 295 C VAL A 19 -3.513 -0.355 1.570 1.00 0.00 C ATOM 296 O VAL A 19 -4.554 -0.077 2.164 1.00 0.00 O ATOM 297 CB VAL A 19 -3.599 -1.589 -0.667 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.688 -2.485 -0.071 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.924 -1.375 -2.149 1.00 0.00 C ATOM 0 H VAL A 19 -1.612 -0.096 -0.893 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.359 0.363 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.639 -2.087 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.719 -3.430 -0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.467 -2.677 0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.654 -1.987 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.006 -2.341 -2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.868 -0.839 -2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.129 -0.793 -2.615 1.00 0.00 H new ATOM 309 N LYS A 20 -2.396 -0.689 2.240 1.00 0.00 N ATOM 310 CA LYS A 20 -2.351 -0.823 3.723 1.00 0.00 C ATOM 311 C LYS A 20 -2.771 0.471 4.407 1.00 0.00 C ATOM 312 O LYS A 20 -3.505 0.475 5.395 1.00 0.00 O ATOM 313 CB LYS A 20 -0.956 -1.203 4.253 1.00 0.00 C ATOM 314 CG LYS A 20 -0.240 -2.380 3.590 1.00 0.00 C ATOM 315 CD LYS A 20 -1.132 -3.513 3.108 1.00 0.00 C ATOM 316 CE LYS A 20 -1.654 -4.261 4.327 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.477 -5.439 3.952 1.00 0.00 N ATOM 0 H LYS A 20 -1.503 -0.874 1.783 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.048 -1.628 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.314 -0.327 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.050 -1.423 5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.327 -2.003 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.481 -2.787 4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.961 -3.120 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.573 -4.187 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.813 -4.587 4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.250 -3.584 4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.811 -5.917 4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.295 -5.127 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.903 -6.099 3.390 1.00 0.00 H new ATOM 331 N LYS A 21 -2.311 1.570 3.817 1.00 0.00 N ATOM 332 CA LYS A 21 -2.620 2.953 4.228 1.00 0.00 C ATOM 333 C LYS A 21 -4.107 3.304 4.072 1.00 0.00 C ATOM 334 O LYS A 21 -4.648 4.031 4.903 1.00 0.00 O ATOM 335 CB LYS A 21 -1.728 3.924 3.443 1.00 0.00 C ATOM 336 CG LYS A 21 -0.258 3.813 3.887 1.00 0.00 C ATOM 337 CD LYS A 21 0.706 4.438 2.873 1.00 0.00 C ATOM 338 CE LYS A 21 0.478 5.948 2.709 1.00 0.00 C ATOM 339 NZ LYS A 21 1.440 6.544 1.747 1.00 0.00 N ATOM 0 H LYS A 21 -1.689 1.530 3.009 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.408 3.044 5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.805 3.712 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.079 4.945 3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.135 4.304 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.002 2.763 4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.733 4.260 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.584 3.947 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.540 6.128 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.579 6.439 3.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.257 7.564 1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.411 6.394 2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.326 6.092 0.817 1.00 0.00 H new ATOM 353 N TYR A 22 -4.787 2.752 3.065 1.00 0.00 N ATOM 354 CA TYR A 22 -6.243 2.862 2.909 1.00 0.00 C ATOM 355 C TYR A 22 -7.007 2.011 3.935 1.00 0.00 C ATOM 356 O TYR A 22 -7.931 2.536 4.555 1.00 0.00 O ATOM 357 CB TYR A 22 -6.646 2.549 1.461 1.00 0.00 C ATOM 358 CG TYR A 22 -8.071 2.053 1.284 1.00 0.00 C ATOM 359 CD1 TYR A 22 -9.156 2.939 1.433 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.309 0.690 1.016 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.478 2.461 1.325 1.00 0.00 C ATOM 362 CE2 TYR A 22 -9.628 0.208 0.908 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.716 1.094 1.066 1.00 0.00 C ATOM 364 OH TYR A 22 -11.995 0.637 0.967 1.00 0.00 O ATOM 0 H TYR A 22 -4.340 2.210 2.326 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.530 3.893 3.118 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.513 3.449 0.860 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.964 1.797 1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.975 3.985 1.630 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.477 0.013 0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.309 3.141 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.807 -0.837 0.705 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.985 -0.326 0.785 1.00 0.00 H new ATOM 374 N LEU A 23 -6.610 0.758 4.208 1.00 0.00 N ATOM 375 CA LEU A 23 -7.176 -0.012 5.326 1.00 0.00 C ATOM 376 C LEU A 23 -7.050 0.736 6.662 1.00 0.00 C ATOM 377 O LEU A 23 -8.028 0.872 7.399 1.00 0.00 O ATOM 378 CB LEU A 23 -6.555 -1.425 5.423 1.00 0.00 C ATOM 379 CG LEU A 23 -7.066 -2.496 4.438 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.576 -2.443 4.209 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.405 -2.393 3.072 1.00 0.00 C ATOM 0 H LEU A 23 -5.901 0.258 3.671 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.239 -0.130 5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.478 -1.329 5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.717 -1.795 6.436 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.804 -3.437 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.865 -3.224 3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.093 -2.598 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.848 -1.469 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.800 -3.169 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.612 -1.414 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.328 -2.522 3.178 1.00 0.00 H new ATOM 393 N ALA A 24 -5.873 1.294 6.937 1.00 0.00 N ATOM 394 CA ALA A 24 -5.625 2.114 8.123 1.00 0.00 C ATOM 395 C ALA A 24 -6.512 3.373 8.188 1.00 0.00 C ATOM 396 O ALA A 24 -6.951 3.763 9.272 1.00 0.00 O ATOM 397 CB ALA A 24 -4.135 2.469 8.174 1.00 0.00 C ATOM 0 H ALA A 24 -5.055 1.189 6.337 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.897 1.530 9.002 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.937 3.081 9.054 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.545 1.554 8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.863 3.025 7.277 1.00 0.00 H new ATOM 403 N ALA A 25 -6.827 3.982 7.042 1.00 0.00 N ATOM 404 CA ALA A 25 -7.729 5.127 6.959 1.00 0.00 C ATOM 405 C ALA A 25 -9.177 4.809 7.373 1.00 0.00 C ATOM 406 O ALA A 25 -9.835 5.668 7.969 1.00 0.00 O ATOM 407 CB ALA A 25 -7.670 5.707 5.538 1.00 0.00 C ATOM 0 H ALA A 25 -6.458 3.689 6.138 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.386 5.867 7.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.341 6.563 5.466 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.651 6.025 5.317 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.976 4.945 4.821 1.00 0.00 H new ATOM 413 N VAL A 26 -9.674 3.592 7.113 1.00 0.00 N ATOM 414 CA VAL A 26 -11.038 3.185 7.531 1.00 0.00 C ATOM 415 C VAL A 26 -11.089 2.868 9.019 1.00 0.00 C ATOM 416 O VAL A 26 -12.043 3.243 9.703 1.00 0.00 O ATOM 417 CB VAL A 26 -11.664 2.030 6.708 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.028 1.883 5.328 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.644 0.624 7.334 1.00 0.00 C ATOM 0 H VAL A 26 -9.158 2.867 6.615 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.657 4.057 7.319 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.702 2.360 6.666 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.503 1.060 4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.163 2.807 4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.963 1.677 5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.113 -0.085 6.652 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.613 0.322 7.518 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.192 0.637 8.276 1.00 0.00 H new ATOM 429 N LEU A 27 -10.045 2.215 9.531 1.00 0.00 N ATOM 430 CA LEU A 27 -9.871 1.929 10.952 1.00 0.00 C ATOM 431 C LEU A 27 -9.755 3.218 11.776 1.00 0.00 C ATOM 432 O LEU A 27 -10.308 3.312 12.871 1.00 0.00 O ATOM 433 CB LEU A 27 -8.621 1.054 11.090 1.00 0.00 C ATOM 434 CG LEU A 27 -8.757 -0.325 10.421 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.400 -1.014 10.435 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.803 -1.195 11.108 1.00 0.00 C ATOM 0 H LEU A 27 -9.281 1.863 8.955 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.743 1.404 11.343 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.771 1.578 10.653 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.400 0.915 12.148 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.094 -0.179 9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.484 -1.993 9.963 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.679 -0.408 9.887 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.064 -1.135 11.465 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.864 -2.158 10.602 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.521 -1.350 12.149 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.773 -0.700 11.065 1.00 0.00 H new ATOM 448 N GLY A 28 -9.121 4.241 11.204 1.00 0.00 N ATOM 449 CA GLY A 28 -9.090 5.608 11.728 1.00 0.00 C ATOM 450 C GLY A 28 -10.475 6.215 11.997 1.00 0.00 C ATOM 451 O GLY A 28 -10.633 6.957 12.972 1.00 0.00 O ATOM 0 H GLY A 28 -8.597 4.139 10.335 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.517 5.616 12.655 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.559 6.244 11.020 1.00 0.00 H new ATOM 455 N LYS A 29 -11.504 5.871 11.199 1.00 0.00 N ATOM 456 CA LYS A 29 -12.885 6.346 11.421 1.00 0.00 C ATOM 457 C LYS A 29 -13.508 5.746 12.687 1.00 0.00 C ATOM 458 O LYS A 29 -14.358 6.381 13.311 1.00 0.00 O ATOM 459 CB LYS A 29 -13.787 6.050 10.206 1.00 0.00 C ATOM 460 CG LYS A 29 -13.217 6.447 8.836 1.00 0.00 C ATOM 461 CD LYS A 29 -12.812 7.924 8.731 1.00 0.00 C ATOM 462 CE LYS A 29 -12.272 8.206 7.323 1.00 0.00 C ATOM 463 NZ LYS A 29 -11.878 9.629 7.166 1.00 0.00 N ATOM 0 H LYS A 29 -11.404 5.261 10.388 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.818 7.426 11.555 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.006 4.982 10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.736 6.568 10.347 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.347 5.826 8.623 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.960 6.229 8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.670 8.563 8.938 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.053 8.158 9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.412 7.566 7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.032 7.954 6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.517 9.785 6.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.705 10.238 7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.135 9.862 7.856 1.00 0.00 H new ATOM 477 N ARG A 30 -13.091 4.531 13.066 1.00 0.00 N ATOM 478 CA ARG A 30 -13.510 3.838 14.298 1.00 0.00 C ATOM 479 C ARG A 30 -12.678 4.221 15.516 1.00 0.00 C ATOM 480 O ARG A 30 -13.229 4.398 16.601 1.00 0.00 O ATOM 481 CB ARG A 30 -13.479 2.309 14.106 1.00 0.00 C ATOM 482 CG ARG A 30 -14.572 1.757 13.178 1.00 0.00 C ATOM 483 CD ARG A 30 -14.372 2.102 11.701 1.00 0.00 C ATOM 484 NE ARG A 30 -15.344 1.410 10.836 1.00 0.00 N ATOM 485 CZ ARG A 30 -15.471 1.570 9.532 1.00 0.00 C ATOM 486 NH1 ARG A 30 -14.665 2.329 8.844 1.00 0.00 N ATOM 487 NH2 ARG A 30 -16.424 0.964 8.884 1.00 0.00 N ATOM 0 H ARG A 30 -12.434 3.984 12.510 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.532 4.163 14.492 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.505 2.026 13.706 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.574 1.832 15.081 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.610 0.673 13.285 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.538 2.144 13.503 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.467 3.179 11.564 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.360 1.831 11.399 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.976 0.747 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.906 2.823 9.313 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.794 2.429 7.837 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.078 0.362 9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.517 1.092 7.876 1.00 0.00 H new ATOM 501 N TYR A 31 -11.370 4.393 15.343 1.00 0.00 N ATOM 502 CA TYR A 31 -10.437 4.739 16.418 1.00 0.00 C ATOM 503 C TYR A 31 -10.827 6.031 17.151 1.00 0.00 C ATOM 504 O TYR A 31 -10.670 6.130 18.367 1.00 0.00 O ATOM 505 CB TYR A 31 -9.019 4.841 15.837 1.00 0.00 C ATOM 506 CG TYR A 31 -7.959 5.197 16.863 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.479 4.212 17.749 1.00 0.00 C ATOM 508 CD2 TYR A 31 -7.480 6.520 16.956 1.00 0.00 C ATOM 509 CE1 TYR A 31 -6.524 4.546 18.730 1.00 0.00 C ATOM 510 CE2 TYR A 31 -6.527 6.859 17.936 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.047 5.873 18.826 1.00 0.00 C ATOM 512 OH TYR A 31 -5.128 6.206 19.771 1.00 0.00 O ATOM 0 H TYR A 31 -10.917 4.294 14.434 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.475 3.947 17.166 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.757 3.890 15.374 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.013 5.592 15.047 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.844 3.198 17.676 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.845 7.275 16.275 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.157 3.789 19.407 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.163 7.873 18.007 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.910 7.158 19.694 1.00 0.00 H new ATOM 522 N LYS A 32 -11.404 7.000 16.428 1.00 0.00 N ATOM 523 CA LYS A 32 -11.861 8.280 17.007 1.00 0.00 C ATOM 524 C LYS A 32 -13.054 8.113 17.945 1.00 0.00 C ATOM 525 O LYS A 32 -13.078 8.621 19.064 1.00 0.00 O ATOM 526 CB LYS A 32 -12.030 9.349 15.933 1.00 0.00 C ATOM 527 CG LYS A 32 -13.210 9.050 15.038 1.00 0.00 C ATOM 528 CD LYS A 32 -13.276 9.921 13.775 1.00 0.00 C ATOM 529 CE LYS A 32 -13.322 11.427 14.071 1.00 0.00 C ATOM 530 NZ LYS A 32 -14.620 11.849 14.664 1.00 0.00 N ATOM 0 H LYS A 32 -11.569 6.923 15.424 1.00 0.00 H new ATOM 0 HA LYS A 32 -11.071 8.652 17.660 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -12.167 10.322 16.405 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.122 9.410 15.333 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -13.171 8.002 14.742 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -14.129 9.186 15.609 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.408 9.708 13.151 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -14.159 9.645 13.199 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.513 11.685 14.754 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -13.150 11.981 13.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.602 12.873 14.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -15.392 11.628 14.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.774 11.341 15.558 1.00 0.00 H new ATOM 544 N GLN A 33 -14.003 7.307 17.497 1.00 0.00 N ATOM 545 CA GLN A 33 -15.204 6.919 18.244 1.00 0.00 C ATOM 546 C GLN A 33 -14.869 6.111 19.501 1.00 0.00 C ATOM 547 O GLN A 33 -15.342 6.439 20.588 1.00 0.00 O ATOM 548 CB GLN A 33 -16.145 6.124 17.346 1.00 0.00 C ATOM 549 CG GLN A 33 -16.676 7.016 16.218 1.00 0.00 C ATOM 550 CD GLN A 33 -17.968 6.466 15.644 1.00 0.00 C ATOM 551 OE1 GLN A 33 -17.996 5.582 14.796 1.00 0.00 O ATOM 552 NE2 GLN A 33 -19.092 6.962 16.109 1.00 0.00 N ATOM 0 H GLN A 33 -13.963 6.886 16.569 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.695 7.836 18.569 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.620 5.266 16.925 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -16.976 5.733 17.933 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -16.844 8.024 16.597 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.928 7.092 15.429 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -19.071 7.698 16.815 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -19.986 6.611 15.764 1.00 0.00 H new ATOM 561 N ARG A 34 -13.991 5.107 19.379 1.00 0.00 N ATOM 562 CA ARG A 34 -13.481 4.295 20.499 1.00 0.00 C ATOM 563 C ARG A 34 -12.703 5.096 21.551 1.00 0.00 C ATOM 564 O ARG A 34 -12.569 4.643 22.688 1.00 0.00 O ATOM 565 CB ARG A 34 -12.621 3.148 19.939 1.00 0.00 C ATOM 566 CG ARG A 34 -13.414 2.138 19.091 1.00 0.00 C ATOM 567 CD ARG A 34 -14.339 1.252 19.936 1.00 0.00 C ATOM 568 NE ARG A 34 -15.026 0.244 19.104 1.00 0.00 N ATOM 569 CZ ARG A 34 -15.857 -0.691 19.527 1.00 0.00 C ATOM 570 NH1 ARG A 34 -16.174 -0.824 20.785 1.00 0.00 N ATOM 571 NH2 ARG A 34 -16.394 -1.525 18.682 1.00 0.00 N ATOM 0 H ARG A 34 -13.604 4.827 18.478 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.349 3.900 21.027 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.820 3.569 19.332 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.149 2.621 20.768 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.008 2.677 18.353 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.717 1.507 18.540 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -13.758 0.752 20.711 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -15.078 1.873 20.442 1.00 0.00 H new ATOM 0 HE ARG A 34 -14.840 0.273 18.102 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -15.776 -0.193 21.481 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -16.820 -1.559 21.073 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -16.173 -1.457 17.689 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.035 -2.245 19.014 1.00 0.00 H new ATOM 585 N VAL A 35 -12.250 6.299 21.198 1.00 0.00 N ATOM 586 CA VAL A 35 -11.544 7.237 22.099 1.00 0.00 C ATOM 587 C VAL A 35 -12.506 8.235 22.758 1.00 0.00 C ATOM 588 O VAL A 35 -12.326 8.562 23.932 1.00 0.00 O ATOM 589 CB VAL A 35 -10.382 7.930 21.356 1.00 0.00 C ATOM 590 CG1 VAL A 35 -9.817 9.167 22.068 1.00 0.00 C ATOM 591 CG2 VAL A 35 -9.217 6.945 21.179 1.00 0.00 C ATOM 0 H VAL A 35 -12.362 6.667 20.253 1.00 0.00 H new ATOM 0 HA VAL A 35 -11.110 6.661 22.916 1.00 0.00 H new ATOM 0 HB VAL A 35 -10.809 8.255 20.407 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -9.005 9.589 21.475 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.605 9.911 22.186 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.439 8.881 23.049 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -8.399 7.439 20.654 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.871 6.611 22.157 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.553 6.085 20.600 1.00 0.00 H new ATOM 601 N LYS A 36 -13.572 8.668 22.068 1.00 0.00 N ATOM 602 CA LYS A 36 -14.652 9.482 22.667 1.00 0.00 C ATOM 603 C LYS A 36 -15.568 8.684 23.598 1.00 0.00 C ATOM 604 O LYS A 36 -15.956 9.171 24.662 1.00 0.00 O ATOM 605 CB LYS A 36 -15.465 10.184 21.563 1.00 0.00 C ATOM 606 CG LYS A 36 -14.681 11.251 20.776 1.00 0.00 C ATOM 607 CD LYS A 36 -14.213 12.430 21.644 1.00 0.00 C ATOM 608 CE LYS A 36 -13.558 13.502 20.767 1.00 0.00 C ATOM 609 NZ LYS A 36 -13.078 14.649 21.580 1.00 0.00 N ATOM 0 H LYS A 36 -13.714 8.466 21.078 1.00 0.00 H new ATOM 0 HA LYS A 36 -14.169 10.233 23.293 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -15.832 9.432 20.865 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -16.339 10.653 22.015 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -13.812 10.784 20.312 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.308 11.630 19.969 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.061 12.856 22.180 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -13.504 12.080 22.395 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -12.722 13.066 20.221 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.274 13.855 20.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.640 15.357 20.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -13.881 15.079 22.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.377 14.315 22.271 1.00 0.00 H new ATOM 623 N ASN A 37 -15.874 7.446 23.225 1.00 0.00 N ATOM 624 CA ASN A 37 -16.735 6.535 23.992 1.00 0.00 C ATOM 625 C ASN A 37 -16.000 5.878 25.175 1.00 0.00 C ATOM 626 O ASN A 37 -16.607 5.664 26.224 1.00 0.00 O ATOM 627 CB ASN A 37 -17.339 5.486 23.032 1.00 0.00 C ATOM 628 CG ASN A 37 -18.659 4.877 23.500 1.00 0.00 C ATOM 629 OD1 ASN A 37 -19.611 4.765 22.739 1.00 0.00 O ATOM 630 ND2 ASN A 37 -18.787 4.462 24.742 1.00 0.00 N ATOM 0 H ASN A 37 -15.525 7.032 22.361 1.00 0.00 H new ATOM 0 HA ASN A 37 -17.540 7.117 24.441 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -17.494 5.951 22.059 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -16.615 4.684 22.890 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -19.668 4.055 25.056 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -18.005 4.547 25.391 1.00 0.00 H new ATOM 637 N LYS A 38 -14.699 5.602 25.002 1.00 0.00 N ATOM 638 CA LYS A 38 -13.708 5.086 25.972 1.00 0.00 C ATOM 639 C LYS A 38 -14.218 4.105 27.048 1.00 0.00 C ATOM 640 O LYS A 38 -13.854 4.177 28.222 1.00 0.00 O ATOM 641 CB LYS A 38 -12.824 6.245 26.485 1.00 0.00 C ATOM 642 CG LYS A 38 -13.524 7.539 26.944 1.00 0.00 C ATOM 643 CD LYS A 38 -14.390 7.396 28.205 1.00 0.00 C ATOM 644 CE LYS A 38 -15.176 8.681 28.509 1.00 0.00 C ATOM 645 NZ LYS A 38 -16.300 8.895 27.558 1.00 0.00 N ATOM 0 H LYS A 38 -14.266 5.747 24.090 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.071 4.398 25.416 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.233 5.870 27.321 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.124 6.507 25.692 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -12.765 8.300 27.127 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.151 7.904 26.130 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -15.086 6.567 28.076 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.755 7.149 29.056 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -15.567 8.633 29.525 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.501 9.536 28.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.810 9.764 27.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.925 8.985 26.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -16.951 8.085 27.603 1.00 0.00 H new HETATM 659 N NH2 A 39 -15.064 3.161 26.664 1.00 0.00 N TER 662 NH2 A 39