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 Set 1.1: A 11 SER OG : rot 180:sc= 0.354 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 152:sc= 0.958 (180deg=0.913) USER MOD Single : A 1 HIS : no HD1:sc= 0.224 K(o=0.22,f=-1.4!) USER MOD Single : A 1 HIS N :NH3+ 176:sc= 0.242 (180deg=0.232) USER MOD Single : A 2 SER OG : rot 17:sc= 0.927 USER MOD Single : A 7 THR OG1 : rot 79:sc= 1.13 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 17 MET CE :methyl 180:sc= -0.0228 (180deg=-0.0228) 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+ 178:sc= 0 (180deg=-0.00348) USER MOD Single : A 33 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.14) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 21.278 -11.812 -6.850 1.00 0.00 N ATOM 2 CA HIS A 1 21.465 -11.315 -8.237 1.00 0.00 C ATOM 3 C HIS A 1 20.529 -10.144 -8.532 1.00 0.00 C ATOM 4 O HIS A 1 19.465 -10.017 -7.921 1.00 0.00 O ATOM 5 CB HIS A 1 21.275 -12.439 -9.275 1.00 0.00 C ATOM 6 CG HIS A 1 22.286 -13.561 -9.175 1.00 0.00 C ATOM 7 ND1 HIS A 1 23.258 -13.709 -8.178 1.00 0.00 N ATOM 8 CD2 HIS A 1 22.398 -14.601 -10.051 1.00 0.00 C ATOM 9 CE1 HIS A 1 23.933 -14.833 -8.480 1.00 0.00 C ATOM 10 NE2 HIS A 1 23.436 -15.388 -9.599 1.00 0.00 N ATOM 0 H1 HIS A 1 21.876 -12.649 -6.698 1.00 0.00 H new ATOM 0 H2 HIS A 1 21.546 -11.067 -6.175 1.00 0.00 H new ATOM 0 H3 HIS A 1 20.281 -12.068 -6.705 1.00 0.00 H new ATOM 0 HA HIS A 1 22.493 -10.961 -8.318 1.00 0.00 H new ATOM 0 HB2 HIS A 1 20.275 -12.857 -9.161 1.00 0.00 H new ATOM 0 HB3 HIS A 1 21.328 -12.007 -10.274 1.00 0.00 H new ATOM 0 HD2 HIS A 1 21.792 -14.774 -10.928 1.00 0.00 H new ATOM 0 HE1 HIS A 1 24.756 -15.232 -7.906 1.00 0.00 H new ATOM 0 HE2 HIS A 1 23.770 -16.246 -10.039 1.00 0.00 H new ATOM 20 N SER A 2 20.914 -9.260 -9.457 1.00 0.00 N ATOM 21 CA SER A 2 20.105 -8.135 -9.969 1.00 0.00 C ATOM 22 C SER A 2 20.624 -7.651 -11.335 1.00 0.00 C ATOM 23 O SER A 2 21.746 -7.973 -11.736 1.00 0.00 O ATOM 24 CB SER A 2 20.129 -6.961 -8.975 1.00 0.00 C ATOM 25 OG SER A 2 19.321 -7.250 -7.846 1.00 0.00 O ATOM 0 H SER A 2 21.836 -9.305 -9.892 1.00 0.00 H new ATOM 0 HA SER A 2 19.083 -8.494 -10.089 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.153 -6.767 -8.657 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.770 -6.055 -9.464 1.00 0.00 H new ATOM 0 HG SER A 2 19.144 -8.213 -7.808 1.00 0.00 H new ATOM 31 N ASP A 3 19.812 -6.862 -12.048 1.00 0.00 N ATOM 32 CA ASP A 3 20.139 -6.312 -13.378 1.00 0.00 C ATOM 33 C ASP A 3 19.494 -4.936 -13.640 1.00 0.00 C ATOM 34 O ASP A 3 20.158 -4.019 -14.130 1.00 0.00 O ATOM 35 CB ASP A 3 19.676 -7.315 -14.447 1.00 0.00 C ATOM 36 CG ASP A 3 20.075 -6.872 -15.864 1.00 0.00 C ATOM 37 OD1 ASP A 3 21.270 -6.991 -16.224 1.00 0.00 O ATOM 38 OD2 ASP A 3 19.188 -6.421 -16.629 1.00 0.00 O ATOM 0 H ASP A 3 18.890 -6.580 -11.714 1.00 0.00 H new ATOM 0 HA ASP A 3 21.218 -6.160 -13.419 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.109 -8.293 -14.238 1.00 0.00 H new ATOM 0 HB3 ASP A 3 18.593 -7.427 -14.394 1.00 0.00 H new ATOM 43 N GLY A 4 18.215 -4.777 -13.277 1.00 0.00 N ATOM 44 CA GLY A 4 17.472 -3.513 -13.404 1.00 0.00 C ATOM 45 C GLY A 4 15.964 -3.638 -13.206 1.00 0.00 C ATOM 46 O GLY A 4 15.347 -2.798 -12.551 1.00 0.00 O ATOM 0 H GLY A 4 17.657 -5.533 -12.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.863 -2.803 -12.676 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.662 -3.093 -14.392 1.00 0.00 H new ATOM 50 N ILE A 5 15.390 -4.735 -13.702 1.00 0.00 N ATOM 51 CA ILE A 5 13.996 -5.178 -13.554 1.00 0.00 C ATOM 52 C ILE A 5 13.519 -5.216 -12.098 1.00 0.00 C ATOM 53 O ILE A 5 12.346 -4.988 -11.800 1.00 0.00 O ATOM 54 CB ILE A 5 13.897 -6.554 -14.237 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.867 -6.400 -15.771 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.762 -7.446 -13.722 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.545 -5.894 -16.362 1.00 0.00 C ATOM 0 H ILE A 5 15.929 -5.393 -14.264 1.00 0.00 H new ATOM 0 HA ILE A 5 13.328 -4.458 -14.027 1.00 0.00 H new ATOM 0 HB ILE A 5 14.803 -7.091 -13.957 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.661 -5.714 -16.065 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.098 -7.366 -16.220 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.771 -8.393 -14.261 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.901 -7.633 -12.657 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.806 -6.947 -13.881 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.635 -5.823 -17.446 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.744 -6.588 -16.109 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.316 -4.911 -15.952 1.00 0.00 H new ATOM 69 N PHE A 6 14.452 -5.443 -11.176 1.00 0.00 N ATOM 70 CA PHE A 6 14.214 -5.380 -9.729 1.00 0.00 C ATOM 71 C PHE A 6 13.651 -4.016 -9.279 1.00 0.00 C ATOM 72 O PHE A 6 12.932 -3.934 -8.284 1.00 0.00 O ATOM 73 CB PHE A 6 15.514 -5.722 -8.985 1.00 0.00 C ATOM 74 CG PHE A 6 15.291 -6.198 -7.560 1.00 0.00 C ATOM 75 CD1 PHE A 6 15.098 -7.570 -7.302 1.00 0.00 C ATOM 76 CD2 PHE A 6 15.253 -5.278 -6.494 1.00 0.00 C ATOM 77 CE1 PHE A 6 14.869 -8.019 -5.989 1.00 0.00 C ATOM 78 CE2 PHE A 6 15.020 -5.727 -5.180 1.00 0.00 C ATOM 79 CZ PHE A 6 14.830 -7.098 -4.927 1.00 0.00 C ATOM 0 H PHE A 6 15.415 -5.681 -11.415 1.00 0.00 H new ATOM 0 HA PHE A 6 13.449 -6.115 -9.479 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.047 -6.495 -9.538 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.156 -4.841 -8.969 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.126 -8.279 -8.116 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.403 -4.226 -6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.723 -9.072 -5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.987 -5.018 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.654 -7.443 -3.919 1.00 0.00 H new ATOM 89 N THR A 7 13.909 -2.952 -10.048 1.00 0.00 N ATOM 90 CA THR A 7 13.366 -1.596 -9.802 1.00 0.00 C ATOM 91 C THR A 7 11.851 -1.511 -9.975 1.00 0.00 C ATOM 92 O THR A 7 11.178 -0.718 -9.315 1.00 0.00 O ATOM 93 CB THR A 7 14.044 -0.527 -10.684 1.00 0.00 C ATOM 94 OG1 THR A 7 15.442 -0.727 -10.750 1.00 0.00 O ATOM 95 CG2 THR A 7 13.842 0.897 -10.163 1.00 0.00 C ATOM 0 H THR A 7 14.508 -3.001 -10.872 1.00 0.00 H new ATOM 0 HA THR A 7 13.595 -1.391 -8.756 1.00 0.00 H new ATOM 0 HB THR A 7 13.573 -0.636 -11.661 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.640 -1.451 -11.381 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.343 1.602 -10.827 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.777 1.124 -10.129 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.263 0.981 -9.161 1.00 0.00 H new ATOM 103 N ASP A 8 11.288 -2.378 -10.808 1.00 0.00 N ATOM 104 CA ASP A 8 9.839 -2.503 -10.961 1.00 0.00 C ATOM 105 C ASP A 8 9.201 -3.331 -9.852 1.00 0.00 C ATOM 106 O ASP A 8 8.136 -2.977 -9.349 1.00 0.00 O ATOM 107 CB ASP A 8 9.492 -3.110 -12.319 1.00 0.00 C ATOM 108 CG ASP A 8 9.841 -2.172 -13.485 1.00 0.00 C ATOM 109 OD1 ASP A 8 9.126 -1.157 -13.674 1.00 0.00 O ATOM 110 OD2 ASP A 8 10.812 -2.450 -14.226 1.00 0.00 O ATOM 0 H ASP A 8 11.822 -3.016 -11.398 1.00 0.00 H new ATOM 0 HA ASP A 8 9.432 -1.494 -10.894 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.027 -4.052 -12.441 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.427 -3.342 -12.349 1.00 0.00 H new ATOM 115 N SER A 9 9.882 -4.385 -9.408 1.00 0.00 N ATOM 116 CA SER A 9 9.469 -5.139 -8.220 1.00 0.00 C ATOM 117 C SER A 9 9.497 -4.260 -6.962 1.00 0.00 C ATOM 118 O SER A 9 8.594 -4.326 -6.125 1.00 0.00 O ATOM 119 CB SER A 9 10.361 -6.376 -8.050 1.00 0.00 C ATOM 120 OG SER A 9 9.836 -7.243 -7.062 1.00 0.00 O ATOM 0 H SER A 9 10.728 -4.740 -9.854 1.00 0.00 H new ATOM 0 HA SER A 9 8.439 -5.467 -8.361 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.441 -6.905 -8.999 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.369 -6.068 -7.771 1.00 0.00 H new ATOM 0 HG SER A 9 10.419 -8.026 -6.971 1.00 0.00 H new ATOM 126 N TYR A 10 10.472 -3.348 -6.877 1.00 0.00 N ATOM 127 CA TYR A 10 10.541 -2.323 -5.829 1.00 0.00 C ATOM 128 C TYR A 10 9.335 -1.377 -5.883 1.00 0.00 C ATOM 129 O TYR A 10 8.720 -1.096 -4.854 1.00 0.00 O ATOM 130 CB TYR A 10 11.852 -1.537 -5.951 1.00 0.00 C ATOM 131 CG TYR A 10 12.085 -0.559 -4.814 1.00 0.00 C ATOM 132 CD1 TYR A 10 11.580 0.755 -4.898 1.00 0.00 C ATOM 133 CD2 TYR A 10 12.786 -0.969 -3.663 1.00 0.00 C ATOM 134 CE1 TYR A 10 11.768 1.655 -3.831 1.00 0.00 C ATOM 135 CE2 TYR A 10 12.983 -0.071 -2.596 1.00 0.00 C ATOM 136 CZ TYR A 10 12.471 1.245 -2.677 1.00 0.00 C ATOM 137 OH TYR A 10 12.650 2.119 -1.649 1.00 0.00 O ATOM 0 H TYR A 10 11.244 -3.300 -7.542 1.00 0.00 H new ATOM 0 HA TYR A 10 10.516 -2.826 -4.862 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.684 -2.240 -5.990 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.851 -0.991 -6.894 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.048 1.072 -5.783 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.174 -1.975 -3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.374 2.659 -3.895 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.525 -0.387 -1.717 1.00 0.00 H new ATOM 0 HH TYR A 10 13.152 1.681 -0.931 1.00 0.00 H new ATOM 147 N SER A 11 8.963 -0.919 -7.082 1.00 0.00 N ATOM 148 CA SER A 11 7.763 -0.096 -7.304 1.00 0.00 C ATOM 149 C SER A 11 6.468 -0.830 -6.922 1.00 0.00 C ATOM 150 O SER A 11 5.582 -0.234 -6.305 1.00 0.00 O ATOM 151 CB SER A 11 7.716 0.370 -8.764 1.00 0.00 C ATOM 152 OG SER A 11 6.677 1.314 -8.966 1.00 0.00 O ATOM 0 H SER A 11 9.489 -1.109 -7.935 1.00 0.00 H new ATOM 0 HA SER A 11 7.832 0.772 -6.649 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.673 0.814 -9.038 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.564 -0.488 -9.418 1.00 0.00 H new ATOM 0 HG SER A 11 6.669 1.596 -9.904 1.00 0.00 H new ATOM 158 N ARG A 12 6.357 -2.132 -7.225 1.00 0.00 N ATOM 159 CA ARG A 12 5.204 -2.984 -6.878 1.00 0.00 C ATOM 160 C ARG A 12 4.967 -3.129 -5.375 1.00 0.00 C ATOM 161 O ARG A 12 3.812 -3.140 -4.948 1.00 0.00 O ATOM 162 CB ARG A 12 5.348 -4.357 -7.559 1.00 0.00 C ATOM 163 CG ARG A 12 5.108 -4.322 -9.075 1.00 0.00 C ATOM 164 CD ARG A 12 3.622 -4.177 -9.408 1.00 0.00 C ATOM 165 NE ARG A 12 3.392 -4.153 -10.867 1.00 0.00 N ATOM 166 CZ ARG A 12 3.244 -5.190 -11.676 1.00 0.00 C ATOM 167 NH1 ARG A 12 3.271 -6.423 -11.251 1.00 0.00 N ATOM 168 NH2 ARG A 12 3.064 -5.003 -12.952 1.00 0.00 N ATOM 0 H ARG A 12 7.084 -2.637 -7.731 1.00 0.00 H new ATOM 0 HA ARG A 12 4.315 -2.479 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.349 -4.745 -7.367 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.644 -5.054 -7.105 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.662 -3.491 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.495 -5.236 -9.526 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.067 -5.004 -8.965 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.237 -3.260 -8.963 1.00 0.00 H new ATOM 0 HE ARG A 12 3.341 -3.231 -11.301 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.411 -6.618 -10.260 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.153 -7.192 -11.910 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.037 -4.056 -13.330 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.950 -5.804 -13.574 1.00 0.00 H new ATOM 182 N TYR A 13 6.017 -3.158 -4.556 1.00 0.00 N ATOM 183 CA TYR A 13 5.872 -3.196 -3.102 1.00 0.00 C ATOM 184 C TYR A 13 5.271 -1.905 -2.518 1.00 0.00 C ATOM 185 O TYR A 13 4.505 -1.971 -1.556 1.00 0.00 O ATOM 186 CB TYR A 13 7.228 -3.503 -2.454 1.00 0.00 C ATOM 187 CG TYR A 13 7.714 -4.937 -2.584 1.00 0.00 C ATOM 188 CD1 TYR A 13 6.931 -5.999 -2.086 1.00 0.00 C ATOM 189 CD2 TYR A 13 8.971 -5.210 -3.157 1.00 0.00 C ATOM 190 CE1 TYR A 13 7.387 -7.328 -2.189 1.00 0.00 C ATOM 191 CE2 TYR A 13 9.431 -6.537 -3.264 1.00 0.00 C ATOM 192 CZ TYR A 13 8.640 -7.600 -2.782 1.00 0.00 C ATOM 193 OH TYR A 13 9.090 -8.880 -2.883 1.00 0.00 O ATOM 0 H TYR A 13 6.985 -3.156 -4.878 1.00 0.00 H new ATOM 0 HA TYR A 13 5.163 -3.991 -2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.977 -2.844 -2.894 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.168 -3.254 -1.394 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.977 -5.792 -1.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.585 -4.398 -3.516 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.779 -8.138 -1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.391 -6.740 -3.716 1.00 0.00 H new ATOM 0 HH TYR A 13 9.968 -8.885 -3.318 1.00 0.00 H new ATOM 203 N ARG A 14 5.519 -0.729 -3.113 1.00 0.00 N ATOM 204 CA ARG A 14 4.847 0.518 -2.689 1.00 0.00 C ATOM 205 C ARG A 14 3.336 0.486 -2.944 1.00 0.00 C ATOM 206 O ARG A 14 2.590 1.129 -2.203 1.00 0.00 O ATOM 207 CB ARG A 14 5.472 1.755 -3.367 1.00 0.00 C ATOM 208 CG ARG A 14 6.726 2.332 -2.687 1.00 0.00 C ATOM 209 CD ARG A 14 7.945 1.403 -2.675 1.00 0.00 C ATOM 210 NE ARG A 14 7.977 0.527 -1.487 1.00 0.00 N ATOM 211 CZ ARG A 14 8.866 -0.417 -1.243 1.00 0.00 C ATOM 212 NH1 ARG A 14 9.720 -0.817 -2.137 1.00 0.00 N ATOM 213 NH2 ARG A 14 8.911 -0.990 -0.077 1.00 0.00 N ATOM 0 H ARG A 14 6.175 -0.611 -3.885 1.00 0.00 H new ATOM 0 HA ARG A 14 4.999 0.593 -1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.727 1.493 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.716 2.539 -3.417 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.000 3.259 -3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.476 2.591 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.938 0.789 -3.575 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.855 2.002 -2.705 1.00 0.00 H new ATOM 0 HE ARG A 14 7.244 0.664 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.719 -0.398 -3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.392 -1.550 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.257 -0.710 0.654 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.600 -1.719 0.107 1.00 0.00 H new ATOM 227 N LYS A 15 2.862 -0.279 -3.937 1.00 0.00 N ATOM 228 CA LYS A 15 1.427 -0.393 -4.260 1.00 0.00 C ATOM 229 C LYS A 15 0.677 -1.187 -3.196 1.00 0.00 C ATOM 230 O LYS A 15 -0.408 -0.784 -2.780 1.00 0.00 O ATOM 231 CB LYS A 15 1.211 -1.025 -5.651 1.00 0.00 C ATOM 232 CG LYS A 15 2.035 -0.403 -6.790 1.00 0.00 C ATOM 233 CD LYS A 15 1.773 1.097 -7.011 1.00 0.00 C ATOM 234 CE LYS A 15 2.722 1.669 -8.073 1.00 0.00 C ATOM 235 NZ LYS A 15 4.090 1.884 -7.534 1.00 0.00 N ATOM 0 H LYS A 15 3.462 -0.839 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 15 1.023 0.619 -4.278 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.449 -2.087 -5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.154 -0.949 -5.906 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.094 -0.548 -6.578 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.818 -0.938 -7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.739 1.248 -7.323 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.905 1.635 -6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.769 0.988 -8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.325 2.614 -8.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.783 1.805 -8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.151 2.832 -7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.294 1.167 -6.809 1.00 0.00 H new ATOM 249 N GLN A 16 1.272 -2.276 -2.702 1.00 0.00 N ATOM 250 CA GLN A 16 0.665 -3.086 -1.642 1.00 0.00 C ATOM 251 C GLN A 16 0.707 -2.372 -0.282 1.00 0.00 C ATOM 252 O GLN A 16 -0.228 -2.488 0.509 1.00 0.00 O ATOM 253 CB GLN A 16 1.276 -4.498 -1.635 1.00 0.00 C ATOM 254 CG GLN A 16 2.622 -4.656 -0.922 1.00 0.00 C ATOM 255 CD GLN A 16 3.093 -6.107 -0.836 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.834 -6.944 -1.694 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.817 -6.466 0.203 1.00 0.00 N ATOM 0 H GLN A 16 2.178 -2.619 -3.021 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.397 -3.212 -1.853 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.561 -5.177 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.397 -4.823 -2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.375 -4.067 -1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.542 -4.247 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.043 -5.784 0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.152 -7.426 0.284 1.00 0.00 H new ATOM 266 N MET A 17 1.747 -1.566 -0.037 1.00 0.00 N ATOM 267 CA MET A 17 1.865 -0.702 1.142 1.00 0.00 C ATOM 268 C MET A 17 0.806 0.403 1.170 1.00 0.00 C ATOM 269 O MET A 17 0.165 0.629 2.197 1.00 0.00 O ATOM 270 CB MET A 17 3.269 -0.082 1.166 1.00 0.00 C ATOM 271 CG MET A 17 4.303 -1.120 1.587 1.00 0.00 C ATOM 272 SD MET A 17 6.006 -0.512 1.703 1.00 0.00 S ATOM 273 CE MET A 17 6.771 -1.990 2.428 1.00 0.00 C ATOM 0 H MET A 17 2.546 -1.495 -0.667 1.00 0.00 H new ATOM 0 HA MET A 17 1.702 -1.318 2.026 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.518 0.308 0.179 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.289 0.761 1.857 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.013 -1.526 2.556 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.277 -1.945 0.875 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.836 -1.812 2.578 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.301 -2.210 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.636 -2.837 1.755 1.00 0.00 H new ATOM 283 N ALA A 18 0.584 1.050 0.026 1.00 0.00 N ATOM 284 CA ALA A 18 -0.455 2.068 -0.153 1.00 0.00 C ATOM 285 C ALA A 18 -1.855 1.527 0.181 1.00 0.00 C ATOM 286 O ALA A 18 -2.629 2.188 0.874 1.00 0.00 O ATOM 287 CB ALA A 18 -0.385 2.615 -1.584 1.00 0.00 C ATOM 0 H ALA A 18 1.130 0.879 -0.818 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.271 2.882 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.156 3.373 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.595 3.059 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.544 1.802 -2.292 1.00 0.00 H new ATOM 293 N VAL A 19 -2.149 0.291 -0.227 1.00 0.00 N ATOM 294 CA VAL A 19 -3.388 -0.421 0.130 1.00 0.00 C ATOM 295 C VAL A 19 -3.540 -0.571 1.648 1.00 0.00 C ATOM 296 O VAL A 19 -4.599 -0.232 2.173 1.00 0.00 O ATOM 297 CB VAL A 19 -3.472 -1.770 -0.611 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.596 -2.682 -0.116 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.696 -1.525 -2.109 1.00 0.00 C ATOM 0 H VAL A 19 -1.527 -0.255 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.234 0.182 -0.199 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.525 -2.273 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.589 -3.611 -0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.446 -2.904 0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.555 -2.182 -0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.755 -2.481 -2.629 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.627 -0.976 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.866 -0.944 -2.511 1.00 0.00 H new ATOM 309 N LYS A 20 -2.498 -0.984 2.388 1.00 0.00 N ATOM 310 CA LYS A 20 -2.581 -1.161 3.863 1.00 0.00 C ATOM 311 C LYS A 20 -2.955 0.142 4.558 1.00 0.00 C ATOM 312 O LYS A 20 -3.738 0.165 5.509 1.00 0.00 O ATOM 313 CB LYS A 20 -1.267 -1.666 4.484 1.00 0.00 C ATOM 314 CG LYS A 20 -0.578 -2.846 3.801 1.00 0.00 C ATOM 315 CD LYS A 20 -1.498 -3.904 3.210 1.00 0.00 C ATOM 316 CE LYS A 20 -2.139 -4.674 4.354 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.016 -5.771 3.869 1.00 0.00 N ATOM 0 H LYS A 20 -1.583 -1.204 1.996 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.355 -1.913 4.016 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.564 -0.833 4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.468 -1.945 5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.057 -2.459 3.004 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.078 -3.327 4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.264 -3.438 2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.935 -4.580 2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.359 -5.090 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.723 -3.989 4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.431 -6.269 4.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.776 -5.374 3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.455 -6.440 3.304 1.00 0.00 H new ATOM 331 N LYS A 21 -2.393 1.226 4.032 1.00 0.00 N ATOM 332 CA LYS A 21 -2.607 2.608 4.494 1.00 0.00 C ATOM 333 C LYS A 21 -4.020 3.114 4.186 1.00 0.00 C ATOM 334 O LYS A 21 -4.587 3.855 4.988 1.00 0.00 O ATOM 335 CB LYS A 21 -1.533 3.523 3.886 1.00 0.00 C ATOM 336 CG LYS A 21 -0.135 3.187 4.435 1.00 0.00 C ATOM 337 CD LYS A 21 0.987 3.750 3.558 1.00 0.00 C ATOM 338 CE LYS A 21 0.955 5.281 3.477 1.00 0.00 C ATOM 339 NZ LYS A 21 2.087 5.809 2.673 1.00 0.00 N ATOM 0 H LYS A 21 -1.750 1.172 3.242 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.514 2.623 5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.535 3.418 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.772 4.564 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.038 3.586 5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.027 2.105 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.950 3.430 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.903 3.334 2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.012 5.603 3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.995 5.700 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.034 6.847 2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.986 5.522 3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.034 5.428 1.707 1.00 0.00 H new ATOM 353 N TYR A 22 -4.626 2.672 3.083 1.00 0.00 N ATOM 354 CA TYR A 22 -6.033 2.937 2.768 1.00 0.00 C ATOM 355 C TYR A 22 -6.988 2.160 3.689 1.00 0.00 C ATOM 356 O TYR A 22 -7.941 2.753 4.193 1.00 0.00 O ATOM 357 CB TYR A 22 -6.324 2.629 1.294 1.00 0.00 C ATOM 358 CG TYR A 22 -5.507 3.378 0.246 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.004 4.676 0.487 1.00 0.00 C ATOM 360 CD2 TYR A 22 -5.259 2.760 -0.996 1.00 0.00 C ATOM 361 CE1 TYR A 22 -4.231 5.334 -0.491 1.00 0.00 C ATOM 362 CE2 TYR A 22 -4.487 3.412 -1.977 1.00 0.00 C ATOM 363 CZ TYR A 22 -3.965 4.698 -1.723 1.00 0.00 C ATOM 364 OH TYR A 22 -3.217 5.324 -2.671 1.00 0.00 O ATOM 0 H TYR A 22 -4.150 2.114 2.375 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.211 3.998 2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.175 1.561 1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.378 2.834 1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.213 5.167 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.664 1.779 -1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.843 6.323 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.295 2.928 -2.923 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.131 4.744 -3.456 1.00 0.00 H new ATOM 374 N LEU A 23 -6.730 0.875 3.986 1.00 0.00 N ATOM 375 CA LEU A 23 -7.465 0.141 5.026 1.00 0.00 C ATOM 376 C LEU A 23 -7.350 0.824 6.397 1.00 0.00 C ATOM 377 O LEU A 23 -8.353 1.024 7.082 1.00 0.00 O ATOM 378 CB LEU A 23 -7.008 -1.334 5.097 1.00 0.00 C ATOM 379 CG LEU A 23 -7.574 -2.308 4.042 1.00 0.00 C ATOM 380 CD1 LEU A 23 -9.047 -2.064 3.726 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.826 -2.246 2.718 1.00 0.00 C ATOM 0 H LEU A 23 -6.013 0.322 3.516 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.518 0.153 4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.921 -1.353 5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.267 -1.719 6.083 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.448 -3.287 4.505 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.382 -2.782 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.638 -2.183 4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.174 -1.052 3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.269 -2.953 2.016 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.893 -1.238 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.779 -2.503 2.879 1.00 0.00 H new ATOM 393 N ALA A 24 -6.146 1.253 6.769 1.00 0.00 N ATOM 394 CA ALA A 24 -5.901 1.993 8.009 1.00 0.00 C ATOM 395 C ALA A 24 -6.654 3.333 8.079 1.00 0.00 C ATOM 396 O ALA A 24 -7.088 3.739 9.158 1.00 0.00 O ATOM 397 CB ALA A 24 -4.392 2.195 8.178 1.00 0.00 C ATOM 0 H ALA A 24 -5.304 1.096 6.215 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.293 1.399 8.834 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.199 2.745 9.099 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.898 1.225 8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.003 2.759 7.330 1.00 0.00 H new ATOM 403 N ALA A 25 -6.864 4.002 6.943 1.00 0.00 N ATOM 404 CA ALA A 25 -7.654 5.231 6.869 1.00 0.00 C ATOM 405 C ALA A 25 -9.140 5.036 7.226 1.00 0.00 C ATOM 406 O ALA A 25 -9.730 5.917 7.856 1.00 0.00 O ATOM 407 CB ALA A 25 -7.491 5.846 5.473 1.00 0.00 C ATOM 0 H ALA A 25 -6.488 3.703 6.043 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.270 5.914 7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.077 6.763 5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.440 6.074 5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.840 5.139 4.721 1.00 0.00 H new ATOM 413 N VAL A 26 -9.743 3.889 6.884 1.00 0.00 N ATOM 414 CA VAL A 26 -11.156 3.600 7.232 1.00 0.00 C ATOM 415 C VAL A 26 -11.297 3.299 8.719 1.00 0.00 C ATOM 416 O VAL A 26 -12.212 3.794 9.377 1.00 0.00 O ATOM 417 CB VAL A 26 -11.825 2.494 6.376 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.155 2.341 5.012 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.893 1.077 6.974 1.00 0.00 C ATOM 0 H VAL A 26 -9.281 3.141 6.367 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.702 4.512 6.991 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.845 2.873 6.317 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.656 1.555 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.223 3.282 4.465 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.106 2.077 5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.385 0.408 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.883 0.717 7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.459 1.102 7.905 1.00 0.00 H new ATOM 429 N LEU A 27 -10.340 2.547 9.267 1.00 0.00 N ATOM 430 CA LEU A 27 -10.212 2.297 10.700 1.00 0.00 C ATOM 431 C LEU A 27 -9.978 3.598 11.481 1.00 0.00 C ATOM 432 O LEU A 27 -10.499 3.772 12.581 1.00 0.00 O ATOM 433 CB LEU A 27 -9.060 1.304 10.888 1.00 0.00 C ATOM 434 CG LEU A 27 -9.288 -0.052 10.197 1.00 0.00 C ATOM 435 CD1 LEU A 27 -8.031 -0.897 10.346 1.00 0.00 C ATOM 436 CD2 LEU A 27 -10.494 -0.792 10.763 1.00 0.00 C ATOM 0 H LEU A 27 -9.618 2.086 8.713 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.137 1.877 11.096 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.143 1.749 10.501 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.908 1.137 11.954 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.498 0.131 9.143 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.181 -1.861 9.860 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.190 -0.383 9.881 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.821 -1.053 11.404 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.614 -1.743 10.244 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.342 -0.976 11.827 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.390 -0.187 10.624 1.00 0.00 H new ATOM 448 N GLY A 28 -9.272 4.549 10.872 1.00 0.00 N ATOM 449 CA GLY A 28 -9.120 5.924 11.350 1.00 0.00 C ATOM 450 C GLY A 28 -10.440 6.680 11.539 1.00 0.00 C ATOM 451 O GLY A 28 -10.563 7.428 12.508 1.00 0.00 O ATOM 0 H GLY A 28 -8.771 4.378 10.000 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.586 5.908 12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.498 6.474 10.644 1.00 0.00 H new ATOM 455 N LYS A 29 -11.460 6.456 10.689 1.00 0.00 N ATOM 456 CA LYS A 29 -12.803 7.042 10.889 1.00 0.00 C ATOM 457 C LYS A 29 -13.504 6.457 12.120 1.00 0.00 C ATOM 458 O LYS A 29 -14.198 7.177 12.839 1.00 0.00 O ATOM 459 CB LYS A 29 -13.689 6.849 9.641 1.00 0.00 C ATOM 460 CG LYS A 29 -13.086 7.369 8.324 1.00 0.00 C ATOM 461 CD LYS A 29 -12.647 8.844 8.338 1.00 0.00 C ATOM 462 CE LYS A 29 -13.770 9.837 8.681 1.00 0.00 C ATOM 463 NZ LYS A 29 -14.815 9.893 7.625 1.00 0.00 N ATOM 0 H LYS A 29 -11.381 5.873 9.856 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.657 8.109 11.056 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.905 5.786 9.529 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.641 7.352 9.810 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.223 6.753 8.070 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.819 7.233 7.529 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.840 8.963 9.060 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.240 9.099 7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.228 9.551 9.628 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.344 10.830 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.550 10.575 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.385 10.191 6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.242 8.952 7.509 1.00 0.00 H new ATOM 477 N ARG A 30 -13.278 5.167 12.397 1.00 0.00 N ATOM 478 CA ARG A 30 -13.788 4.469 13.596 1.00 0.00 C ATOM 479 C ARG A 30 -13.037 4.874 14.868 1.00 0.00 C ATOM 480 O ARG A 30 -13.637 4.977 15.934 1.00 0.00 O ATOM 481 CB ARG A 30 -13.726 2.938 13.406 1.00 0.00 C ATOM 482 CG ARG A 30 -14.370 2.412 12.112 1.00 0.00 C ATOM 483 CD ARG A 30 -15.862 2.752 11.986 1.00 0.00 C ATOM 484 NE ARG A 30 -16.420 2.266 10.708 1.00 0.00 N ATOM 485 CZ ARG A 30 -16.840 1.044 10.424 1.00 0.00 C ATOM 486 NH1 ARG A 30 -16.813 0.072 11.294 1.00 0.00 N ATOM 487 NH2 ARG A 30 -17.301 0.769 9.238 1.00 0.00 N ATOM 0 H ARG A 30 -12.727 4.564 11.787 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.828 4.772 13.719 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.681 2.628 13.425 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -14.215 2.462 14.256 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.838 2.827 11.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.248 1.330 12.069 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.410 2.306 12.817 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.998 3.831 12.057 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.490 2.952 9.957 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.458 0.240 12.235 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.147 -0.856 11.033 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.339 1.497 8.524 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.624 -0.174 9.022 1.00 0.00 H new ATOM 501 N TYR A 31 -11.745 5.177 14.760 1.00 0.00 N ATOM 502 CA TYR A 31 -10.904 5.631 15.871 1.00 0.00 C ATOM 503 C TYR A 31 -11.354 6.981 16.458 1.00 0.00 C ATOM 504 O TYR A 31 -11.151 7.231 17.646 1.00 0.00 O ATOM 505 CB TYR A 31 -9.439 5.680 15.414 1.00 0.00 C ATOM 506 CG TYR A 31 -8.458 6.003 16.527 1.00 0.00 C ATOM 507 CD1 TYR A 31 -8.153 5.027 17.497 1.00 0.00 C ATOM 508 CD2 TYR A 31 -7.872 7.282 16.608 1.00 0.00 C ATOM 509 CE1 TYR A 31 -7.268 5.331 18.550 1.00 0.00 C ATOM 510 CE2 TYR A 31 -6.986 7.589 17.658 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.684 6.613 18.635 1.00 0.00 C ATOM 512 OH TYR A 31 -5.830 6.901 19.654 1.00 0.00 O ATOM 0 H TYR A 31 -11.239 5.113 13.877 1.00 0.00 H new ATOM 0 HA TYR A 31 -11.010 4.910 16.682 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.173 4.718 14.976 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.339 6.427 14.627 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.598 4.045 17.433 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.103 8.029 15.863 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.036 4.582 19.293 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.537 8.570 17.717 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.515 7.825 19.566 1.00 0.00 H new ATOM 522 N LYS A 32 -12.044 7.822 15.668 1.00 0.00 N ATOM 523 CA LYS A 32 -12.656 9.080 16.150 1.00 0.00 C ATOM 524 C LYS A 32 -13.670 8.787 17.244 1.00 0.00 C ATOM 525 O LYS A 32 -13.624 9.334 18.343 1.00 0.00 O ATOM 526 CB LYS A 32 -13.370 9.824 15.014 1.00 0.00 C ATOM 527 CG LYS A 32 -12.469 10.203 13.834 1.00 0.00 C ATOM 528 CD LYS A 32 -13.336 10.692 12.668 1.00 0.00 C ATOM 529 CE LYS A 32 -14.024 12.038 12.939 1.00 0.00 C ATOM 530 NZ LYS A 32 -13.061 13.172 12.959 1.00 0.00 N ATOM 0 H LYS A 32 -12.195 7.651 14.674 1.00 0.00 H new ATOM 0 HA LYS A 32 -11.851 9.705 16.538 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -14.186 9.202 14.646 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -13.819 10.732 15.418 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.769 10.983 14.133 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.875 9.343 13.524 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.715 10.783 11.777 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -14.096 9.942 12.451 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -14.778 12.218 12.173 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -14.546 11.991 13.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.576 14.062 13.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.376 13.032 13.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.557 13.215 12.050 1.00 0.00 H new ATOM 544 N GLN A 33 -14.557 7.856 16.924 1.00 0.00 N ATOM 545 CA GLN A 33 -15.612 7.368 17.813 1.00 0.00 C ATOM 546 C GLN A 33 -15.066 6.729 19.098 1.00 0.00 C ATOM 547 O GLN A 33 -15.516 7.053 20.198 1.00 0.00 O ATOM 548 CB GLN A 33 -16.486 6.390 17.059 1.00 0.00 C ATOM 549 CG GLN A 33 -17.121 7.055 15.835 1.00 0.00 C ATOM 550 CD GLN A 33 -17.907 8.345 16.089 1.00 0.00 C ATOM 551 OE1 GLN A 33 -18.602 8.514 17.083 1.00 0.00 O ATOM 552 NE2 GLN A 33 -17.827 9.310 15.197 1.00 0.00 N ATOM 0 H GLN A 33 -14.566 7.402 16.010 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.201 8.229 18.131 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.891 5.533 16.744 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -17.267 6.011 17.718 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -16.331 7.273 15.117 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -17.790 6.335 15.364 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -17.253 9.187 14.363 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -18.339 10.180 15.340 1.00 0.00 H new ATOM 561 N ARG A 34 -14.035 5.879 18.972 1.00 0.00 N ATOM 562 CA ARG A 34 -13.305 5.262 20.099 1.00 0.00 C ATOM 563 C ARG A 34 -12.560 6.255 21.001 1.00 0.00 C ATOM 564 O ARG A 34 -12.173 5.889 22.113 1.00 0.00 O ATOM 565 CB ARG A 34 -12.345 4.185 19.561 1.00 0.00 C ATOM 566 CG ARG A 34 -13.040 3.060 18.775 1.00 0.00 C ATOM 567 CD ARG A 34 -13.955 2.191 19.647 1.00 0.00 C ATOM 568 NE ARG A 34 -14.583 1.116 18.854 1.00 0.00 N ATOM 569 CZ ARG A 34 -15.592 0.347 19.226 1.00 0.00 C ATOM 570 NH1 ARG A 34 -16.149 0.447 20.400 1.00 0.00 N ATOM 571 NH2 ARG A 34 -16.068 -0.552 18.413 1.00 0.00 N ATOM 0 H ARG A 34 -13.674 5.592 18.062 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.061 4.813 20.743 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.606 4.661 18.916 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -11.802 3.747 20.398 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -13.627 3.498 17.968 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.283 2.428 18.311 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -13.378 1.755 20.463 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.728 2.812 20.099 1.00 0.00 H new ATOM 0 HE ARG A 34 -14.199 0.949 17.924 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -15.808 1.137 21.069 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -16.926 -0.165 20.650 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.662 -0.666 17.484 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -16.847 -1.143 18.705 1.00 0.00 H new ATOM 585 N VAL A 35 -12.411 7.505 20.565 1.00 0.00 N ATOM 586 CA VAL A 35 -11.852 8.626 21.355 1.00 0.00 C ATOM 587 C VAL A 35 -12.968 9.511 21.921 1.00 0.00 C ATOM 588 O VAL A 35 -12.913 9.879 23.095 1.00 0.00 O ATOM 589 CB VAL A 35 -10.821 9.423 20.532 1.00 0.00 C ATOM 590 CG1 VAL A 35 -10.381 10.729 21.207 1.00 0.00 C ATOM 591 CG2 VAL A 35 -9.555 8.584 20.308 1.00 0.00 C ATOM 0 H VAL A 35 -12.682 7.785 19.622 1.00 0.00 H new ATOM 0 HA VAL A 35 -11.317 8.213 22.210 1.00 0.00 H new ATOM 0 HB VAL A 35 -11.322 9.664 19.594 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -9.655 11.239 20.574 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.249 11.372 21.356 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.926 10.505 22.172 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -8.836 9.159 19.725 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -9.116 8.323 21.271 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.813 7.673 19.768 1.00 0.00 H new ATOM 601 N LYS A 36 -14.044 9.768 21.164 1.00 0.00 N ATOM 602 CA LYS A 36 -15.277 10.419 21.658 1.00 0.00 C ATOM 603 C LYS A 36 -15.926 9.670 22.831 1.00 0.00 C ATOM 604 O LYS A 36 -16.547 10.283 23.700 1.00 0.00 O ATOM 605 CB LYS A 36 -16.274 10.595 20.499 1.00 0.00 C ATOM 606 CG LYS A 36 -15.823 11.677 19.501 1.00 0.00 C ATOM 607 CD LYS A 36 -16.638 11.661 18.197 1.00 0.00 C ATOM 608 CE LYS A 36 -18.152 11.843 18.386 1.00 0.00 C ATOM 609 NZ LYS A 36 -18.499 13.190 18.910 1.00 0.00 N ATOM 0 H LYS A 36 -14.088 9.527 20.174 1.00 0.00 H new ATOM 0 HA LYS A 36 -14.992 11.397 22.047 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -16.390 9.646 19.975 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -17.252 10.859 20.901 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -15.914 12.657 19.969 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -14.768 11.532 19.267 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -16.269 12.452 17.544 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.460 10.716 17.685 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -18.656 11.686 17.432 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -18.524 11.082 19.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -19.530 13.264 19.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -18.041 13.332 19.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -18.169 13.917 18.244 1.00 0.00 H new ATOM 623 N ASN A 37 -15.712 8.356 22.891 1.00 0.00 N ATOM 624 CA ASN A 37 -16.133 7.457 23.971 1.00 0.00 C ATOM 625 C ASN A 37 -15.547 7.793 25.363 1.00 0.00 C ATOM 626 O ASN A 37 -16.122 7.416 26.387 1.00 0.00 O ATOM 627 CB ASN A 37 -15.783 6.020 23.536 1.00 0.00 C ATOM 628 CG ASN A 37 -16.326 4.961 24.483 1.00 0.00 C ATOM 629 OD1 ASN A 37 -17.514 4.902 24.777 1.00 0.00 O ATOM 630 ND2 ASN A 37 -15.486 4.079 24.979 1.00 0.00 N ATOM 0 H ASN A 37 -15.215 7.862 22.150 1.00 0.00 H new ATOM 0 HA ASN A 37 -17.207 7.580 24.114 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -16.180 5.843 22.536 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -14.700 5.920 23.471 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -15.824 3.349 25.606 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -14.496 4.125 24.737 1.00 0.00 H new ATOM 637 N LYS A 38 -14.423 8.520 25.412 1.00 0.00 N ATOM 638 CA LYS A 38 -13.768 8.987 26.654 1.00 0.00 C ATOM 639 C LYS A 38 -14.417 10.256 27.241 1.00 0.00 C ATOM 640 O LYS A 38 -14.115 10.643 28.370 1.00 0.00 O ATOM 641 CB LYS A 38 -12.257 9.210 26.413 1.00 0.00 C ATOM 642 CG LYS A 38 -11.397 7.933 26.409 1.00 0.00 C ATOM 643 CD LYS A 38 -11.722 6.945 25.278 1.00 0.00 C ATOM 644 CE LYS A 38 -10.632 5.878 25.101 1.00 0.00 C ATOM 645 NZ LYS A 38 -10.523 4.973 26.275 1.00 0.00 N ATOM 0 H LYS A 38 -13.926 8.810 24.570 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.905 8.200 27.396 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.129 9.718 25.457 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.878 9.881 27.183 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.348 8.218 26.334 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.522 7.424 27.365 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.674 6.457 25.488 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.845 7.494 24.344 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.848 5.288 24.210 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.673 6.368 24.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.774 4.272 26.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.290 5.530 27.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.429 4.483 26.421 1.00 0.00 H new HETATM 659 N NH2 A 39 -15.317 10.917 26.523 1.00 0.00 N TER 662 NH2 A 39