USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 346 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 Set 1.1: A 14 SER OG : rot 113:sc= 1.22 USER MOD Set 1.2: A 16 THR OG1 : rot 180:sc= 1.03 USER MOD Set 1.3: A 17 THR OG1 : rot 180:sc= 0.0258 USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= -0.0108 (180deg=-0.189) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.254 X(o=0.25,f=-0.056) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 69:sc= 0.444 USER MOD Single : A 20 HIS : no HE2:sc= -0.981 X(o=-0.98,f=-1.3) USER MOD Single : A 23 ASN : amide:sc= -0.638 X(o=-0.64,f=-0.95) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 32 THR OG1 : rot 150:sc= 0.207 USER MOD Single : A 34 ASN : amide:sc= 0.899 K(o=0.9,f=-4.7!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HE2:sc= 0.614 K(o=0.61,f=-3.2!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 6.821 24.777 -2.452 1.00 0.00 N ATOM 45 CA ILE A 4 8.136 24.701 -3.098 1.00 0.00 C ATOM 46 C ILE A 4 8.075 23.869 -4.384 1.00 0.00 C ATOM 47 O ILE A 4 8.792 24.152 -5.343 1.00 0.00 O ATOM 48 CB ILE A 4 9.152 24.104 -2.104 1.00 0.00 C ATOM 49 CG1 ILE A 4 10.568 24.222 -2.690 1.00 0.00 C ATOM 50 CG2 ILE A 4 8.823 22.627 -1.830 1.00 0.00 C ATOM 51 CD1 ILE A 4 11.604 23.714 -1.687 1.00 0.00 C ATOM 0 HA ILE A 4 8.453 25.705 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 4 9.098 24.654 -1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.635 23.648 -3.614 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.778 25.261 -2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.548 22.217 -1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.822 22.550 -1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.866 22.066 -2.763 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.602 23.804 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.547 24.307 -0.774 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.403 22.668 -1.454 1.00 0.00 H new ATOM 63 N LYS A 5 7.220 22.847 -4.401 1.00 0.00 N ATOM 64 CA LYS A 5 7.073 21.983 -5.553 1.00 0.00 C ATOM 65 C LYS A 5 6.399 22.735 -6.690 1.00 0.00 C ATOM 66 O LYS A 5 6.961 22.851 -7.775 1.00 0.00 O ATOM 67 CB LYS A 5 6.227 20.765 -5.157 1.00 0.00 C ATOM 68 CG LYS A 5 7.044 19.813 -4.270 1.00 0.00 C ATOM 69 CD LYS A 5 7.870 18.851 -5.138 1.00 0.00 C ATOM 70 CE LYS A 5 7.003 17.669 -5.599 1.00 0.00 C ATOM 71 NZ LYS A 5 6.736 16.732 -4.489 1.00 0.00 N ATOM 0 H LYS A 5 6.616 22.602 -3.616 1.00 0.00 H new ATOM 0 HA LYS A 5 8.056 21.655 -5.890 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.334 21.092 -4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.891 20.241 -6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.706 20.387 -3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.376 19.246 -3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.265 19.381 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.726 18.484 -4.572 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.059 18.042 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.506 17.141 -6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.408 15.823 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.609 16.583 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.003 17.130 -3.868 1.00 0.00 H new ATOM 85 N ASP A 6 5.194 23.226 -6.436 1.00 0.00 N ATOM 86 CA ASP A 6 4.406 23.910 -7.448 1.00 0.00 C ATOM 87 C ASP A 6 5.128 25.147 -7.989 1.00 0.00 C ATOM 88 O ASP A 6 5.322 25.255 -9.193 1.00 0.00 O ATOM 89 CB ASP A 6 3.052 24.302 -6.850 1.00 0.00 C ATOM 90 CG ASP A 6 2.138 23.088 -6.743 1.00 0.00 C ATOM 91 OD1 ASP A 6 2.294 22.347 -5.750 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.301 22.924 -7.663 1.00 0.00 O ATOM 0 H ASP A 6 4.738 23.161 -5.526 1.00 0.00 H new ATOM 0 HA ASP A 6 4.258 23.231 -8.288 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.198 24.741 -5.863 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.581 25.064 -7.471 1.00 0.00 H new ATOM 97 N VAL A 7 5.498 26.082 -7.104 1.00 0.00 N ATOM 98 CA VAL A 7 6.083 27.373 -7.504 1.00 0.00 C ATOM 99 C VAL A 7 7.128 27.216 -8.604 1.00 0.00 C ATOM 100 O VAL A 7 7.025 27.844 -9.653 1.00 0.00 O ATOM 101 CB VAL A 7 6.701 28.083 -6.291 1.00 0.00 C ATOM 102 CG1 VAL A 7 5.593 28.529 -5.337 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.686 27.178 -5.547 1.00 0.00 C ATOM 0 H VAL A 7 5.402 25.968 -6.095 1.00 0.00 H new ATOM 0 HA VAL A 7 5.272 27.981 -7.904 1.00 0.00 H new ATOM 0 HB VAL A 7 7.252 28.950 -6.655 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.034 29.033 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.922 29.215 -5.854 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.032 27.658 -4.999 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.102 27.716 -4.695 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.167 26.287 -5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.492 26.886 -6.220 1.00 0.00 H new ATOM 113 N ALA A 8 8.133 26.395 -8.348 1.00 0.00 N ATOM 114 CA ALA A 8 9.224 26.173 -9.290 1.00 0.00 C ATOM 115 C ALA A 8 8.706 25.894 -10.703 1.00 0.00 C ATOM 116 O ALA A 8 9.165 26.516 -11.662 1.00 0.00 O ATOM 117 CB ALA A 8 10.080 25.006 -8.797 1.00 0.00 C ATOM 0 H ALA A 8 8.218 25.862 -7.482 1.00 0.00 H new ATOM 0 HA ALA A 8 9.826 27.080 -9.342 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.898 24.834 -9.496 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.487 25.243 -7.814 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.466 24.108 -8.729 1.00 0.00 H new ATOM 123 N LYS A 9 7.762 24.959 -10.841 1.00 0.00 N ATOM 124 CA LYS A 9 7.230 24.601 -12.152 1.00 0.00 C ATOM 125 C LYS A 9 6.283 25.691 -12.670 1.00 0.00 C ATOM 126 O LYS A 9 6.237 25.938 -13.871 1.00 0.00 O ATOM 127 CB LYS A 9 6.524 23.246 -12.073 1.00 0.00 C ATOM 128 CG LYS A 9 7.564 22.125 -11.909 1.00 0.00 C ATOM 129 CD LYS A 9 7.667 21.720 -10.439 1.00 0.00 C ATOM 130 CE LYS A 9 8.570 20.494 -10.306 1.00 0.00 C ATOM 131 NZ LYS A 9 8.718 20.106 -8.894 1.00 0.00 N ATOM 0 H LYS A 9 7.354 24.440 -10.063 1.00 0.00 H new ATOM 0 HA LYS A 9 8.055 24.520 -12.859 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.830 23.236 -11.233 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.935 23.079 -12.975 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.281 21.263 -12.513 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.535 22.463 -12.271 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.069 22.545 -9.851 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.676 21.499 -10.042 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.150 19.664 -10.874 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.549 20.710 -10.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.335 19.271 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.140 20.893 -8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.784 19.879 -8.497 1.00 0.00 H new ATOM 145 N ARG A 10 5.536 26.345 -11.769 1.00 0.00 N ATOM 146 CA ARG A 10 4.616 27.414 -12.153 1.00 0.00 C ATOM 147 C ARG A 10 5.390 28.524 -12.854 1.00 0.00 C ATOM 148 O ARG A 10 5.075 28.890 -13.984 1.00 0.00 O ATOM 149 CB ARG A 10 3.927 27.978 -10.908 1.00 0.00 C ATOM 150 CG ARG A 10 2.925 26.968 -10.332 1.00 0.00 C ATOM 151 CD ARG A 10 1.707 26.814 -11.253 1.00 0.00 C ATOM 152 NE ARG A 10 0.573 26.230 -10.520 1.00 0.00 N ATOM 153 CZ ARG A 10 0.650 25.071 -9.835 1.00 0.00 C ATOM 154 NH1 ARG A 10 1.669 24.228 -10.033 1.00 0.00 N ATOM 155 NH2 ARG A 10 -0.293 24.757 -8.941 1.00 0.00 N ATOM 0 H ARG A 10 5.554 26.148 -10.768 1.00 0.00 H new ATOM 0 HA ARG A 10 3.861 27.013 -12.830 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.675 28.225 -10.154 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.411 28.904 -11.161 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.412 26.001 -10.202 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.600 27.296 -9.345 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.424 27.786 -11.656 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.964 26.180 -12.101 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.317 26.727 -10.530 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.398 24.459 -10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.717 23.354 -9.509 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.072 25.394 -8.776 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.233 23.880 -8.424 1.00 0.00 H new ATOM 169 N ALA A 11 6.408 29.053 -12.168 1.00 0.00 N ATOM 170 CA ALA A 11 7.248 30.114 -12.708 1.00 0.00 C ATOM 171 C ALA A 11 8.112 29.587 -13.864 1.00 0.00 C ATOM 172 O ALA A 11 8.772 30.370 -14.543 1.00 0.00 O ATOM 173 CB ALA A 11 8.122 30.674 -11.586 1.00 0.00 C ATOM 0 H ALA A 11 6.668 28.756 -11.227 1.00 0.00 H new ATOM 0 HA ALA A 11 6.618 30.910 -13.106 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.755 31.469 -11.980 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.487 31.074 -10.795 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.748 29.879 -11.181 1.00 0.00 H new ATOM 179 N ASN A 12 8.102 28.262 -14.081 1.00 0.00 N ATOM 180 CA ASN A 12 8.855 27.628 -15.154 1.00 0.00 C ATOM 181 C ASN A 12 10.351 27.888 -14.976 1.00 0.00 C ATOM 182 O ASN A 12 10.986 28.520 -15.821 1.00 0.00 O ATOM 183 CB ASN A 12 8.348 28.131 -16.516 1.00 0.00 C ATOM 184 CG ASN A 12 8.712 27.150 -17.632 1.00 0.00 C ATOM 185 OD1 ASN A 12 7.830 26.610 -18.294 1.00 0.00 O ATOM 186 ND2 ASN A 12 10.009 26.921 -17.841 1.00 0.00 N ATOM 0 H ASN A 12 7.568 27.606 -13.511 1.00 0.00 H new ATOM 0 HA ASN A 12 8.703 26.549 -15.117 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.266 28.262 -16.480 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.780 29.108 -16.731 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.301 26.275 -18.575 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.709 27.391 -17.267 1.00 0.00 H new ATOM 193 N VAL A 13 10.912 27.385 -13.874 1.00 0.00 N ATOM 194 CA VAL A 13 12.335 27.511 -13.597 1.00 0.00 C ATOM 195 C VAL A 13 12.847 26.171 -13.065 1.00 0.00 C ATOM 196 O VAL A 13 12.931 25.204 -13.822 1.00 0.00 O ATOM 197 CB VAL A 13 12.585 28.679 -12.609 1.00 0.00 C ATOM 198 CG1 VAL A 13 12.576 30.005 -13.371 1.00 0.00 C ATOM 199 CG2 VAL A 13 11.497 28.718 -11.526 1.00 0.00 C ATOM 0 H VAL A 13 10.391 26.882 -13.155 1.00 0.00 H new ATOM 0 HA VAL A 13 12.886 27.750 -14.506 1.00 0.00 H new ATOM 0 HB VAL A 13 13.553 28.525 -12.133 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.752 30.826 -12.675 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.361 29.996 -14.127 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.608 30.140 -13.854 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.692 29.545 -10.844 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.522 28.856 -11.994 1.00 0.00 H new ATOM 0 HG23 VAL A 13 11.503 27.780 -10.970 1.00 0.00 H new ATOM 209 N SER A 14 13.185 26.106 -11.776 1.00 0.00 N ATOM 210 CA SER A 14 13.679 24.886 -11.162 1.00 0.00 C ATOM 211 C SER A 14 13.718 25.064 -9.648 1.00 0.00 C ATOM 212 O SER A 14 13.960 26.167 -9.157 1.00 0.00 O ATOM 213 CB SER A 14 15.076 24.565 -11.712 1.00 0.00 C ATOM 214 OG SER A 14 15.872 25.731 -11.709 1.00 0.00 O ATOM 0 H SER A 14 13.122 26.898 -11.136 1.00 0.00 H new ATOM 0 HA SER A 14 13.016 24.054 -11.398 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.546 23.791 -11.105 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.996 24.171 -12.725 1.00 0.00 H new ATOM 0 HG SER A 14 16.597 25.631 -11.057 1.00 0.00 H new ATOM 220 N THR A 15 13.476 23.969 -8.911 1.00 0.00 N ATOM 221 CA THR A 15 13.490 23.989 -7.448 1.00 0.00 C ATOM 222 C THR A 15 14.787 24.624 -6.931 1.00 0.00 C ATOM 223 O THR A 15 14.780 25.280 -5.895 1.00 0.00 O ATOM 224 CB THR A 15 13.321 22.560 -6.913 1.00 0.00 C ATOM 225 OG1 THR A 15 13.250 22.588 -5.504 1.00 0.00 O ATOM 226 CG2 THR A 15 14.500 21.675 -7.341 1.00 0.00 C ATOM 0 H THR A 15 13.267 23.055 -9.312 1.00 0.00 H new ATOM 0 HA THR A 15 12.659 24.596 -7.088 1.00 0.00 H new ATOM 0 HB THR A 15 12.402 22.144 -7.325 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.141 21.675 -5.164 1.00 0.00 H new ATOM 0 HG21 THR A 15 14.359 20.667 -6.951 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.552 21.639 -8.429 1.00 0.00 H new ATOM 0 HG23 THR A 15 15.428 22.090 -6.947 1.00 0.00 H new ATOM 234 N THR A 16 15.894 24.432 -7.661 1.00 0.00 N ATOM 235 CA THR A 16 17.184 24.999 -7.288 1.00 0.00 C ATOM 236 C THR A 16 17.029 26.491 -6.989 1.00 0.00 C ATOM 237 O THR A 16 17.410 26.948 -5.914 1.00 0.00 O ATOM 238 CB THR A 16 18.179 24.770 -8.432 1.00 0.00 C ATOM 239 OG1 THR A 16 17.590 25.159 -9.654 1.00 0.00 O ATOM 240 CG2 THR A 16 18.559 23.290 -8.501 1.00 0.00 C ATOM 0 H THR A 16 15.914 23.882 -8.520 1.00 0.00 H new ATOM 0 HA THR A 16 17.560 24.512 -6.389 1.00 0.00 H new ATOM 0 HB THR A 16 19.075 25.364 -8.251 1.00 0.00 H new ATOM 0 HG1 THR A 16 18.227 25.014 -10.385 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.266 23.133 -9.316 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.018 22.988 -7.559 1.00 0.00 H new ATOM 0 HG23 THR A 16 17.665 22.693 -8.677 1.00 0.00 H new ATOM 248 N THR A 17 16.465 27.239 -7.940 1.00 0.00 N ATOM 249 CA THR A 17 16.245 28.670 -7.786 1.00 0.00 C ATOM 250 C THR A 17 15.475 28.947 -6.495 1.00 0.00 C ATOM 251 O THR A 17 15.835 29.843 -5.732 1.00 0.00 O ATOM 252 CB THR A 17 15.469 29.185 -9.004 1.00 0.00 C ATOM 253 OG1 THR A 17 16.060 28.679 -10.184 1.00 0.00 O ATOM 254 CG2 THR A 17 15.505 30.715 -9.034 1.00 0.00 C ATOM 0 H THR A 17 16.150 26.866 -8.836 1.00 0.00 H new ATOM 0 HA THR A 17 17.202 29.189 -7.724 1.00 0.00 H new ATOM 0 HB THR A 17 14.433 28.851 -8.938 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.565 29.005 -10.964 1.00 0.00 H new ATOM 0 HG21 THR A 17 14.952 31.075 -9.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 15.049 31.108 -8.125 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.539 31.053 -9.097 1.00 0.00 H new ATOM 262 N VAL A 18 14.414 28.174 -6.259 1.00 0.00 N ATOM 263 CA VAL A 18 13.571 28.345 -5.085 1.00 0.00 C ATOM 264 C VAL A 18 14.353 28.045 -3.806 1.00 0.00 C ATOM 265 O VAL A 18 14.026 28.584 -2.752 1.00 0.00 O ATOM 266 CB VAL A 18 12.342 27.428 -5.209 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.338 27.751 -4.098 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.673 27.640 -6.571 1.00 0.00 C ATOM 0 H VAL A 18 14.120 27.417 -6.876 1.00 0.00 H new ATOM 0 HA VAL A 18 13.239 29.381 -5.027 1.00 0.00 H new ATOM 0 HB VAL A 18 12.664 26.391 -5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.470 27.098 -4.191 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.807 27.594 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.021 28.790 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.803 26.989 -6.654 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.358 28.679 -6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 18 12.381 27.403 -7.365 1.00 0.00 H new ATOM 278 N SER A 19 15.383 27.194 -3.888 1.00 0.00 N ATOM 279 CA SER A 19 16.184 26.855 -2.718 1.00 0.00 C ATOM 280 C SER A 19 17.131 27.990 -2.430 1.00 0.00 C ATOM 281 O SER A 19 17.226 28.445 -1.293 1.00 0.00 O ATOM 282 CB SER A 19 16.961 25.561 -2.968 1.00 0.00 C ATOM 283 OG SER A 19 16.064 24.519 -3.283 1.00 0.00 O ATOM 0 H SER A 19 15.676 26.733 -4.749 1.00 0.00 H new ATOM 0 HA SER A 19 15.532 26.699 -1.858 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.669 25.703 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.542 25.298 -2.084 1.00 0.00 H new ATOM 0 HG SER A 19 15.662 24.688 -4.161 1.00 0.00 H new ATOM 289 N HIS A 20 17.832 28.451 -3.463 1.00 0.00 N ATOM 290 CA HIS A 20 18.775 29.528 -3.311 1.00 0.00 C ATOM 291 C HIS A 20 18.090 30.737 -2.700 1.00 0.00 C ATOM 292 O HIS A 20 18.667 31.397 -1.879 1.00 0.00 O ATOM 293 CB HIS A 20 19.379 29.899 -4.652 1.00 0.00 C ATOM 294 CG HIS A 20 19.867 28.724 -5.438 1.00 0.00 C ATOM 295 ND1 HIS A 20 20.559 27.660 -4.874 1.00 0.00 N ATOM 296 CD2 HIS A 20 19.777 28.428 -6.763 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.835 26.805 -5.879 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.386 27.219 -7.064 1.00 0.00 N ATOM 0 H HIS A 20 17.756 28.086 -4.413 1.00 0.00 H new ATOM 0 HA HIS A 20 19.575 29.197 -2.648 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.634 30.434 -5.240 1.00 0.00 H new ATOM 0 HB3 HIS A 20 20.210 30.586 -4.489 1.00 0.00 H new ATOM 0 HD1 HIS A 20 20.809 27.548 -3.892 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.290 29.058 -7.492 1.00 0.00 H new ATOM 0 HE1 HIS A 20 21.367 25.876 -5.738 1.00 0.00 H new ATOM 306 N VAL A 21 16.856 31.031 -3.103 1.00 0.00 N ATOM 307 CA VAL A 21 16.139 32.183 -2.573 1.00 0.00 C ATOM 308 C VAL A 21 16.138 32.165 -1.038 1.00 0.00 C ATOM 309 O VAL A 21 16.154 33.222 -0.414 1.00 0.00 O ATOM 310 CB VAL A 21 14.707 32.198 -3.136 1.00 0.00 C ATOM 311 CG1 VAL A 21 13.809 33.111 -2.296 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.733 32.720 -4.572 1.00 0.00 C ATOM 0 H VAL A 21 16.335 30.488 -3.792 1.00 0.00 H new ATOM 0 HA VAL A 21 16.645 33.097 -2.884 1.00 0.00 H new ATOM 0 HB VAL A 21 14.312 31.183 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.800 33.109 -2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.781 32.748 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.206 34.126 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.720 32.732 -4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.140 33.731 -4.584 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.358 32.070 -5.184 1.00 0.00 H new ATOM 322 N ILE A 22 16.114 30.975 -0.433 1.00 0.00 N ATOM 323 CA ILE A 22 16.062 30.857 1.020 1.00 0.00 C ATOM 324 C ILE A 22 17.418 31.167 1.671 1.00 0.00 C ATOM 325 O ILE A 22 17.447 31.719 2.769 1.00 0.00 O ATOM 326 CB ILE A 22 15.596 29.443 1.413 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.313 29.052 0.653 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.340 29.392 2.925 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.199 30.084 0.873 1.00 0.00 C ATOM 0 H ILE A 22 16.130 30.083 -0.928 1.00 0.00 H new ATOM 0 HA ILE A 22 15.348 31.594 1.388 1.00 0.00 H new ATOM 0 HB ILE A 22 16.379 28.733 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.530 28.969 -0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.974 28.071 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.010 28.391 3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.260 29.633 3.458 1.00 0.00 H new ATOM 0 HG23 ILE A 22 14.568 30.115 3.188 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.308 29.780 0.324 1.00 0.00 H new ATOM 0 HD12 ILE A 22 12.967 30.147 1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.530 31.059 0.515 1.00 0.00 H new ATOM 341 N ASN A 23 18.537 30.806 1.020 1.00 0.00 N ATOM 342 CA ASN A 23 19.874 31.005 1.625 1.00 0.00 C ATOM 343 C ASN A 23 20.562 32.251 1.059 1.00 0.00 C ATOM 344 O ASN A 23 21.201 32.998 1.796 1.00 0.00 O ATOM 345 CB ASN A 23 20.740 29.750 1.422 1.00 0.00 C ATOM 346 CG ASN A 23 20.619 29.182 0.012 1.00 0.00 C ATOM 347 OD1 ASN A 23 19.802 28.303 -0.234 1.00 0.00 O ATOM 348 ND2 ASN A 23 21.437 29.676 -0.915 1.00 0.00 N ATOM 0 H ASN A 23 18.549 30.382 0.092 1.00 0.00 H new ATOM 0 HA ASN A 23 19.745 31.166 2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.783 29.995 1.624 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.446 28.988 2.144 1.00 0.00 H new ATOM 0 HD21 ASN A 23 21.397 29.323 -1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.104 30.408 -0.669 1.00 0.00 H new ATOM 355 N LYS A 24 20.426 32.465 -0.242 1.00 0.00 N ATOM 356 CA LYS A 24 21.001 33.610 -0.929 1.00 0.00 C ATOM 357 C LYS A 24 20.151 33.897 -2.171 1.00 0.00 C ATOM 358 O LYS A 24 19.195 34.652 -2.071 1.00 0.00 O ATOM 359 CB LYS A 24 22.473 33.327 -1.275 1.00 0.00 C ATOM 360 CG LYS A 24 23.095 34.563 -1.943 1.00 0.00 C ATOM 361 CD LYS A 24 24.624 34.504 -1.843 1.00 0.00 C ATOM 362 CE LYS A 24 25.168 33.343 -2.683 1.00 0.00 C ATOM 363 NZ LYS A 24 26.642 33.331 -2.675 1.00 0.00 N ATOM 0 H LYS A 24 19.906 31.839 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 24 20.994 34.495 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 24 23.027 33.073 -0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.541 32.468 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.793 34.611 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.726 35.469 -1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 24 25.054 35.444 -2.188 1.00 0.00 H new ATOM 0 HD3 LYS A 24 24.923 34.380 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 24 24.791 32.398 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 24 24.807 33.430 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 26.986 32.536 -3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 26.999 34.224 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 26.983 33.224 -1.698 1.00 0.00 H new ATOM 377 N THR A 25 20.494 33.278 -3.326 1.00 0.00 N ATOM 378 CA THR A 25 19.732 33.425 -4.581 1.00 0.00 C ATOM 379 C THR A 25 20.464 32.733 -5.729 1.00 0.00 C ATOM 380 O THR A 25 19.831 32.085 -6.559 1.00 0.00 O ATOM 381 CB THR A 25 19.528 34.898 -4.962 1.00 0.00 C ATOM 382 OG1 THR A 25 20.607 35.677 -4.486 1.00 0.00 O ATOM 383 CG2 THR A 25 18.200 35.428 -4.397 1.00 0.00 C ATOM 0 H THR A 25 21.305 32.665 -3.410 1.00 0.00 H new ATOM 0 HA THR A 25 18.758 32.966 -4.412 1.00 0.00 H new ATOM 0 HB THR A 25 19.491 34.971 -6.049 1.00 0.00 H new ATOM 0 HG1 THR A 25 20.469 36.615 -4.735 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.076 36.474 -4.679 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.374 34.843 -4.800 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.208 35.344 -3.310 1.00 0.00 H new ATOM 391 N ARG A 26 21.794 32.886 -5.787 1.00 0.00 N ATOM 392 CA ARG A 26 22.594 32.307 -6.859 1.00 0.00 C ATOM 393 C ARG A 26 22.088 32.834 -8.209 1.00 0.00 C ATOM 394 O ARG A 26 21.904 32.063 -9.147 1.00 0.00 O ATOM 395 CB ARG A 26 22.519 30.774 -6.789 1.00 0.00 C ATOM 396 CG ARG A 26 23.703 30.156 -7.544 1.00 0.00 C ATOM 397 CD ARG A 26 23.455 28.658 -7.742 1.00 0.00 C ATOM 398 NE ARG A 26 24.540 28.039 -8.515 1.00 0.00 N ATOM 399 CZ ARG A 26 25.713 27.659 -7.974 1.00 0.00 C ATOM 400 NH1 ARG A 26 25.954 27.857 -6.670 1.00 0.00 N ATOM 401 NH2 ARG A 26 26.644 27.081 -8.743 1.00 0.00 N ATOM 0 H ARG A 26 22.334 33.409 -5.098 1.00 0.00 H new ATOM 0 HA ARG A 26 23.639 32.597 -6.748 1.00 0.00 H new ATOM 0 HB2 ARG A 26 22.530 30.448 -5.749 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.580 30.427 -7.221 1.00 0.00 H new ATOM 0 HG2 ARG A 26 23.828 30.646 -8.510 1.00 0.00 H new ATOM 0 HG3 ARG A 26 24.626 30.312 -6.986 1.00 0.00 H new ATOM 0 HD2 ARG A 26 23.371 28.169 -6.771 1.00 0.00 H new ATOM 0 HD3 ARG A 26 22.506 28.508 -8.257 1.00 0.00 H new ATOM 0 HE ARG A 26 24.397 27.889 -9.514 1.00 0.00 H new ATOM 0 HH11 ARG A 26 25.247 28.298 -6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 26 26.845 27.567 -6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 26 26.464 26.930 -9.735 1.00 0.00 H new ATOM 0 HH22 ARG A 26 27.534 26.792 -8.336 1.00 0.00 H new ATOM 415 N PHE A 27 21.865 34.160 -8.280 1.00 0.00 N ATOM 416 CA PHE A 27 21.378 34.837 -9.484 1.00 0.00 C ATOM 417 C PHE A 27 19.889 34.549 -9.702 1.00 0.00 C ATOM 418 O PHE A 27 19.471 33.395 -9.748 1.00 0.00 O ATOM 419 CB PHE A 27 22.198 34.423 -10.713 1.00 0.00 C ATOM 420 CG PHE A 27 22.045 35.384 -11.871 1.00 0.00 C ATOM 421 CD1 PHE A 27 20.978 35.229 -12.777 1.00 0.00 C ATOM 422 CD2 PHE A 27 22.962 36.438 -12.042 1.00 0.00 C ATOM 423 CE1 PHE A 27 20.832 36.126 -13.849 1.00 0.00 C ATOM 424 CE2 PHE A 27 22.814 37.333 -13.114 1.00 0.00 C ATOM 425 CZ PHE A 27 21.748 37.178 -14.017 1.00 0.00 C ATOM 0 H PHE A 27 22.021 34.791 -7.494 1.00 0.00 H new ATOM 0 HA PHE A 27 21.500 35.911 -9.343 1.00 0.00 H new ATOM 0 HB2 PHE A 27 23.250 34.359 -10.437 1.00 0.00 H new ATOM 0 HB3 PHE A 27 21.890 33.427 -11.031 1.00 0.00 H new ATOM 0 HD1 PHE A 27 20.273 34.421 -12.648 1.00 0.00 H new ATOM 0 HD2 PHE A 27 23.781 36.559 -11.348 1.00 0.00 H new ATOM 0 HE1 PHE A 27 20.015 36.006 -14.545 1.00 0.00 H new ATOM 0 HE2 PHE A 27 23.519 38.140 -13.245 1.00 0.00 H new ATOM 0 HZ PHE A 27 21.633 37.868 -14.840 1.00 0.00 H new ATOM 435 N VAL A 28 19.094 35.621 -9.841 1.00 0.00 N ATOM 436 CA VAL A 28 17.659 35.520 -10.081 1.00 0.00 C ATOM 437 C VAL A 28 17.244 36.615 -11.058 1.00 0.00 C ATOM 438 O VAL A 28 18.020 37.531 -11.330 1.00 0.00 O ATOM 439 CB VAL A 28 16.881 35.662 -8.758 1.00 0.00 C ATOM 440 CG1 VAL A 28 17.014 34.380 -7.932 1.00 0.00 C ATOM 441 CG2 VAL A 28 17.422 36.853 -7.954 1.00 0.00 C ATOM 0 H VAL A 28 19.435 36.581 -9.789 1.00 0.00 H new ATOM 0 HA VAL A 28 17.429 34.543 -10.506 1.00 0.00 H new ATOM 0 HB VAL A 28 15.829 35.834 -8.986 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.461 34.489 -6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 28 16.610 33.540 -8.497 1.00 0.00 H new ATOM 0 HG13 VAL A 28 18.066 34.197 -7.711 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.866 36.945 -7.021 1.00 0.00 H new ATOM 0 HG22 VAL A 28 18.477 36.694 -7.733 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.307 37.767 -8.536 1.00 0.00 H new ATOM 451 N ALA A 29 16.014 36.520 -11.580 1.00 0.00 N ATOM 452 CA ALA A 29 15.489 37.505 -12.514 1.00 0.00 C ATOM 453 C ALA A 29 14.557 38.473 -11.781 1.00 0.00 C ATOM 454 O ALA A 29 13.667 39.047 -12.400 1.00 0.00 O ATOM 455 CB ALA A 29 14.745 36.780 -13.638 1.00 0.00 C ATOM 0 H ALA A 29 15.366 35.763 -11.365 1.00 0.00 H new ATOM 0 HA ALA A 29 16.307 38.082 -12.944 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.348 37.511 -14.342 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.432 36.112 -14.157 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.924 36.200 -13.216 1.00 0.00 H new ATOM 461 N GLU A 30 14.776 38.635 -10.457 1.00 0.00 N ATOM 462 CA GLU A 30 13.973 39.512 -9.595 1.00 0.00 C ATOM 463 C GLU A 30 12.554 38.957 -9.429 1.00 0.00 C ATOM 464 O GLU A 30 12.167 38.568 -8.326 1.00 0.00 O ATOM 465 CB GLU A 30 13.949 40.950 -10.142 1.00 0.00 C ATOM 466 CG GLU A 30 15.379 41.488 -10.262 1.00 0.00 C ATOM 467 CD GLU A 30 15.371 42.955 -10.671 1.00 0.00 C ATOM 468 OE1 GLU A 30 15.078 43.790 -9.785 1.00 0.00 O ATOM 469 OE2 GLU A 30 15.655 43.215 -11.859 1.00 0.00 O ATOM 0 H GLU A 30 15.524 38.153 -9.958 1.00 0.00 H new ATOM 0 HA GLU A 30 14.439 39.541 -8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.461 40.969 -11.117 1.00 0.00 H new ATOM 0 HB3 GLU A 30 13.365 41.590 -9.481 1.00 0.00 H new ATOM 0 HG2 GLU A 30 15.897 41.374 -9.310 1.00 0.00 H new ATOM 0 HG3 GLU A 30 15.932 40.904 -10.997 1.00 0.00 H new ATOM 476 N GLU A 31 11.786 38.922 -10.523 1.00 0.00 N ATOM 477 CA GLU A 31 10.418 38.424 -10.510 1.00 0.00 C ATOM 478 C GLU A 31 10.357 37.018 -9.908 1.00 0.00 C ATOM 479 O GLU A 31 9.377 36.677 -9.254 1.00 0.00 O ATOM 480 CB GLU A 31 9.874 38.411 -11.944 1.00 0.00 C ATOM 481 CG GLU A 31 9.845 39.835 -12.509 1.00 0.00 C ATOM 482 CD GLU A 31 9.127 39.875 -13.854 1.00 0.00 C ATOM 483 OE1 GLU A 31 9.354 38.934 -14.648 1.00 0.00 O ATOM 484 OE2 GLU A 31 8.366 40.844 -14.063 1.00 0.00 O ATOM 0 H GLU A 31 12.101 39.240 -11.440 1.00 0.00 H new ATOM 0 HA GLU A 31 9.806 39.081 -9.892 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.498 37.775 -12.572 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.870 37.986 -11.957 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.343 40.499 -11.805 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.864 40.205 -12.625 1.00 0.00 H new ATOM 491 N THR A 32 11.399 36.203 -10.124 1.00 0.00 N ATOM 492 CA THR A 32 11.429 34.844 -9.605 1.00 0.00 C ATOM 493 C THR A 32 11.500 34.877 -8.079 1.00 0.00 C ATOM 494 O THR A 32 10.667 34.281 -7.406 1.00 0.00 O ATOM 495 CB THR A 32 12.629 34.096 -10.195 1.00 0.00 C ATOM 496 OG1 THR A 32 13.773 34.927 -10.160 1.00 0.00 O ATOM 497 CG2 THR A 32 12.330 33.708 -11.642 1.00 0.00 C ATOM 0 H THR A 32 12.228 36.469 -10.655 1.00 0.00 H new ATOM 0 HA THR A 32 10.519 34.318 -9.894 1.00 0.00 H new ATOM 0 HB THR A 32 12.815 33.197 -9.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.576 34.374 -10.065 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.185 33.176 -12.060 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.451 33.064 -11.672 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.140 34.607 -12.228 1.00 0.00 H new ATOM 505 N ARG A 33 12.499 35.582 -7.543 1.00 0.00 N ATOM 506 CA ARG A 33 12.687 35.704 -6.105 1.00 0.00 C ATOM 507 C ARG A 33 11.412 36.249 -5.452 1.00 0.00 C ATOM 508 O ARG A 33 10.968 35.734 -4.425 1.00 0.00 O ATOM 509 CB ARG A 33 13.888 36.627 -5.850 1.00 0.00 C ATOM 510 CG ARG A 33 14.058 36.907 -4.351 1.00 0.00 C ATOM 511 CD ARG A 33 13.476 38.285 -4.009 1.00 0.00 C ATOM 512 NE ARG A 33 13.816 38.677 -2.637 1.00 0.00 N ATOM 513 CZ ARG A 33 13.259 39.734 -2.019 1.00 0.00 C ATOM 514 NH1 ARG A 33 12.350 40.487 -2.655 1.00 0.00 N ATOM 515 NH2 ARG A 33 13.613 40.035 -0.761 1.00 0.00 N ATOM 0 H ARG A 33 13.196 36.081 -8.096 1.00 0.00 H new ATOM 0 HA ARG A 33 12.887 34.728 -5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.795 36.167 -6.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.750 37.566 -6.386 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.555 36.135 -3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.114 36.872 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.859 39.028 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.393 38.265 -4.127 1.00 0.00 H new ATOM 0 HE ARG A 33 14.506 38.123 -2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.078 40.259 -3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.930 41.288 -2.182 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.303 39.463 -0.275 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.192 40.836 -0.291 1.00 0.00 H new ATOM 529 N ASN A 34 10.828 37.293 -6.046 1.00 0.00 N ATOM 530 CA ASN A 34 9.624 37.914 -5.513 1.00 0.00 C ATOM 531 C ASN A 34 8.452 36.931 -5.552 1.00 0.00 C ATOM 532 O ASN A 34 7.752 36.768 -4.557 1.00 0.00 O ATOM 533 CB ASN A 34 9.304 39.175 -6.322 1.00 0.00 C ATOM 534 CG ASN A 34 10.411 40.219 -6.179 1.00 0.00 C ATOM 535 OD1 ASN A 34 11.101 40.266 -5.160 1.00 0.00 O ATOM 536 ND2 ASN A 34 10.581 41.056 -7.201 1.00 0.00 N ATOM 0 H ASN A 34 11.177 37.725 -6.902 1.00 0.00 H new ATOM 0 HA ASN A 34 9.791 38.192 -4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.180 38.914 -7.373 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.357 39.596 -5.984 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.306 41.772 -7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.986 40.981 -8.026 1.00 0.00 H new ATOM 543 N ALA A 35 8.240 36.281 -6.704 1.00 0.00 N ATOM 544 CA ALA A 35 7.148 35.328 -6.869 1.00 0.00 C ATOM 545 C ALA A 35 7.263 34.205 -5.839 1.00 0.00 C ATOM 546 O ALA A 35 6.265 33.808 -5.239 1.00 0.00 O ATOM 547 CB ALA A 35 7.176 34.762 -8.288 1.00 0.00 C ATOM 0 H ALA A 35 8.817 36.403 -7.536 1.00 0.00 H new ATOM 0 HA ALA A 35 6.198 35.838 -6.709 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.360 34.050 -8.412 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.061 35.574 -9.006 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.127 34.258 -8.460 1.00 0.00 H new ATOM 553 N VAL A 36 8.481 33.692 -5.638 1.00 0.00 N ATOM 554 CA VAL A 36 8.720 32.621 -4.683 1.00 0.00 C ATOM 555 C VAL A 36 8.240 33.048 -3.295 1.00 0.00 C ATOM 556 O VAL A 36 7.445 32.345 -2.675 1.00 0.00 O ATOM 557 CB VAL A 36 10.217 32.272 -4.680 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.574 31.472 -3.423 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.537 31.433 -5.918 1.00 0.00 C ATOM 0 H VAL A 36 9.317 34.008 -6.130 1.00 0.00 H new ATOM 0 HA VAL A 36 8.160 31.731 -4.969 1.00 0.00 H new ATOM 0 HB VAL A 36 10.798 33.194 -4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.637 31.232 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.345 32.065 -2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.994 30.549 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.598 31.181 -5.923 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.947 30.517 -5.899 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.295 32.002 -6.816 1.00 0.00 H new ATOM 569 N TRP A 37 8.722 34.198 -2.809 1.00 0.00 N ATOM 570 CA TRP A 37 8.338 34.691 -1.494 1.00 0.00 C ATOM 571 C TRP A 37 6.831 34.928 -1.429 1.00 0.00 C ATOM 572 O TRP A 37 6.203 34.631 -0.416 1.00 0.00 O ATOM 573 CB TRP A 37 9.097 35.980 -1.181 1.00 0.00 C ATOM 574 CG TRP A 37 10.544 35.790 -0.846 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.570 36.430 -1.428 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.153 34.908 0.149 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.769 36.030 -0.892 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.574 35.083 0.095 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.664 33.976 1.098 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.449 34.379 0.926 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.548 33.260 1.935 1.00 0.00 C ATOM 582 CH2 TRP A 37 12.936 33.461 1.845 1.00 0.00 C ATOM 0 H TRP A 37 9.377 34.799 -3.310 1.00 0.00 H new ATOM 0 HA TRP A 37 8.596 33.940 -0.748 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.022 36.647 -2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.607 36.480 -0.345 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.466 37.163 -2.214 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.680 36.384 -1.183 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.600 33.811 1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.514 34.543 0.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.154 32.553 2.650 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.605 32.906 2.486 1.00 0.00 H new ATOM 593 N ALA A 38 6.249 35.463 -2.508 1.00 0.00 N ATOM 594 CA ALA A 38 4.823 35.750 -2.548 1.00 0.00 C ATOM 595 C ALA A 38 4.026 34.467 -2.312 1.00 0.00 C ATOM 596 O ALA A 38 3.160 34.428 -1.442 1.00 0.00 O ATOM 597 CB ALA A 38 4.463 36.374 -3.898 1.00 0.00 C ATOM 0 H ALA A 38 6.750 35.704 -3.363 1.00 0.00 H new ATOM 0 HA ALA A 38 4.571 36.458 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.395 36.588 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.023 37.300 -4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.715 35.679 -4.699 1.00 0.00 H new ATOM 603 N ALA A 39 4.325 33.420 -3.086 1.00 0.00 N ATOM 604 CA ALA A 39 3.637 32.142 -2.966 1.00 0.00 C ATOM 605 C ALA A 39 3.875 31.533 -1.583 1.00 0.00 C ATOM 606 O ALA A 39 2.939 31.036 -0.954 1.00 0.00 O ATOM 607 CB ALA A 39 4.136 31.205 -4.061 1.00 0.00 C ATOM 0 H ALA A 39 5.046 33.439 -3.807 1.00 0.00 H new ATOM 0 HA ALA A 39 2.564 32.294 -3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.626 30.245 -3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.929 31.643 -5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.210 31.056 -3.951 1.00 0.00 H new ATOM 613 N ILE A 40 5.129 31.569 -1.111 1.00 0.00 N ATOM 614 CA ILE A 40 5.486 31.015 0.191 1.00 0.00 C ATOM 615 C ILE A 40 4.667 31.687 1.295 1.00 0.00 C ATOM 616 O ILE A 40 4.244 31.023 2.236 1.00 0.00 O ATOM 617 CB ILE A 40 6.999 31.202 0.425 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.766 30.119 -0.351 1.00 0.00 C ATOM 619 CG2 ILE A 40 7.323 31.092 1.925 1.00 0.00 C ATOM 620 CD1 ILE A 40 9.268 30.416 -0.337 1.00 0.00 C ATOM 0 H ILE A 40 5.913 31.979 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 40 5.258 29.949 0.212 1.00 0.00 H new ATOM 0 HB ILE A 40 7.298 32.190 0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.578 29.142 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.407 30.076 -1.379 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.394 31.226 2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.780 31.863 2.472 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.025 30.109 2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.797 29.640 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.452 31.384 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.625 30.435 0.693 1.00 0.00 H new ATOM 632 N LYS A 41 4.448 33.001 1.183 1.00 0.00 N ATOM 633 CA LYS A 41 3.703 33.742 2.187 1.00 0.00 C ATOM 634 C LYS A 41 2.209 33.501 2.008 1.00 0.00 C ATOM 635 O LYS A 41 1.468 33.464 2.987 1.00 0.00 O ATOM 636 CB LYS A 41 4.026 35.236 2.060 1.00 0.00 C ATOM 637 CG LYS A 41 5.481 35.504 2.479 1.00 0.00 C ATOM 638 CD LYS A 41 5.574 35.617 4.006 1.00 0.00 C ATOM 639 CE LYS A 41 7.029 35.872 4.411 1.00 0.00 C ATOM 640 NZ LYS A 41 7.159 35.991 5.874 1.00 0.00 N ATOM 0 H LYS A 41 4.780 33.568 0.403 1.00 0.00 H new ATOM 0 HA LYS A 41 3.990 33.400 3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.870 35.563 1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.347 35.816 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.124 34.698 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.838 36.424 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.939 36.429 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.211 34.701 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.658 35.057 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.388 36.785 3.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.154 36.163 6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.576 36.784 6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.838 35.110 6.324 1.00 0.00 H new ATOM 654 N GLU A 42 1.769 33.338 0.757 1.00 0.00 N ATOM 655 CA GLU A 42 0.366 33.124 0.451 1.00 0.00 C ATOM 656 C GLU A 42 -0.118 31.806 1.060 1.00 0.00 C ATOM 657 O GLU A 42 -1.059 31.796 1.851 1.00 0.00 O ATOM 658 CB GLU A 42 0.177 33.130 -1.072 1.00 0.00 C ATOM 659 CG GLU A 42 -1.311 33.036 -1.417 1.00 0.00 C ATOM 660 CD GLU A 42 -1.521 33.084 -2.925 1.00 0.00 C ATOM 661 OE1 GLU A 42 -1.111 32.102 -3.583 1.00 0.00 O ATOM 662 OE2 GLU A 42 -2.082 34.098 -3.390 1.00 0.00 O ATOM 0 H GLU A 42 2.377 33.352 -0.062 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.230 33.927 0.885 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.600 34.041 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.715 32.293 -1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.724 32.110 -1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.851 33.856 -0.944 1.00 0.00 H new ATOM 669 N LEU A 43 0.522 30.693 0.680 1.00 0.00 N ATOM 670 CA LEU A 43 0.137 29.369 1.164 1.00 0.00 C ATOM 671 C LEU A 43 0.812 29.059 2.506 1.00 0.00 C ATOM 672 O LEU A 43 0.575 27.997 3.079 1.00 0.00 O ATOM 673 CB LEU A 43 0.527 28.315 0.120 1.00 0.00 C ATOM 674 CG LEU A 43 -0.123 28.623 -1.240 1.00 0.00 C ATOM 675 CD1 LEU A 43 0.297 27.555 -2.251 1.00 0.00 C ATOM 676 CD2 LEU A 43 -1.650 28.624 -1.111 1.00 0.00 C ATOM 0 H LEU A 43 1.312 30.688 0.035 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.942 29.350 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.611 28.288 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.216 27.327 0.461 1.00 0.00 H new ATOM 0 HG LEU A 43 0.205 29.607 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.161 27.768 -3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.382 27.559 -2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.030 26.575 -1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.097 28.843 -2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.987 27.645 -0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.954 29.384 -0.391 1.00 0.00 H new ATOM 688 N HIS A 44 1.654 29.981 2.999 1.00 0.00 N ATOM 689 CA HIS A 44 2.376 29.812 4.262 1.00 0.00 C ATOM 690 C HIS A 44 3.347 28.628 4.179 1.00 0.00 C ATOM 691 O HIS A 44 3.852 28.180 5.208 1.00 0.00 O ATOM 692 CB HIS A 44 1.387 29.613 5.426 1.00 0.00 C ATOM 693 CG HIS A 44 0.197 30.542 5.380 1.00 0.00 C ATOM 694 ND1 HIS A 44 0.251 31.819 4.835 1.00 0.00 N ATOM 695 CD2 HIS A 44 -1.097 30.402 5.813 1.00 0.00 C ATOM 696 CE1 HIS A 44 -0.981 32.354 4.969 1.00 0.00 C ATOM 697 NE2 HIS A 44 -1.852 31.536 5.562 1.00 0.00 N ATOM 0 H HIS A 44 1.851 30.865 2.529 1.00 0.00 H new ATOM 0 HA HIS A 44 2.954 30.717 4.447 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.032 28.582 5.417 1.00 0.00 H new ATOM 0 HB3 HIS A 44 1.915 29.760 6.368 1.00 0.00 H new ATOM 0 HD1 HIS A 44 1.065 32.266 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.481 29.514 6.292 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.236 33.347 4.629 1.00 0.00 H new ATOM 705 N TYR A 45 3.594 28.133 2.951 1.00 0.00 N ATOM 706 CA TYR A 45 4.472 26.989 2.689 1.00 0.00 C ATOM 707 C TYR A 45 4.427 25.980 3.845 1.00 0.00 C ATOM 708 O TYR A 45 5.451 25.671 4.448 1.00 0.00 O ATOM 709 CB TYR A 45 5.899 27.497 2.433 1.00 0.00 C ATOM 710 CG TYR A 45 6.924 26.403 2.156 1.00 0.00 C ATOM 711 CD1 TYR A 45 6.557 25.222 1.473 1.00 0.00 C ATOM 712 CD2 TYR A 45 8.253 26.573 2.586 1.00 0.00 C ATOM 713 CE1 TYR A 45 7.514 24.223 1.232 1.00 0.00 C ATOM 714 CE2 TYR A 45 9.206 25.571 2.344 1.00 0.00 C ATOM 715 CZ TYR A 45 8.838 24.396 1.670 1.00 0.00 C ATOM 716 OH TYR A 45 9.766 23.425 1.441 1.00 0.00 O ATOM 0 H TYR A 45 3.181 28.526 2.105 1.00 0.00 H new ATOM 0 HA TYR A 45 4.123 26.462 1.801 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.880 28.181 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 45 6.226 28.072 3.299 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.540 25.087 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 45 8.541 27.476 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.232 23.321 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 45 10.225 25.704 2.677 1.00 0.00 H new ATOM 0 HH TYR A 45 10.630 23.706 1.808 1.00 0.00 H new