USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 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 20 HIS : no HD1:sc= 1.72 K(o=2.5,f=-8.5!) USER MOD Set 1.2: A 25 THR OG1 : rot 148:sc= 0.736 USER MOD Set 2.1: A 19 SER OG : rot -65:sc= 0.644 USER MOD Set 2.2: A 23 ASN : amide:sc= 0.119 K(o=0.76,f=0.16) USER MOD Set 3.1: A 14 SER OG : rot 180:sc= -0.0879 USER MOD Set 3.2: A 16 THR OG1 : rot 180:sc= 0.0338 USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0863) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.21) USER MOD Single : A 12 ASN : amide:sc=-0.00526 K(o=-0.0053,f=-3.7!) USER MOD Single : A 15 THR OG1 : rot -160:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00919 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 49:sc= 0.946 USER MOD Single : A 34 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.4) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.57) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 5.657 20.798 -2.619 1.00 0.00 N ATOM 45 CA ILE A 4 6.888 21.526 -2.969 1.00 0.00 C ATOM 46 C ILE A 4 6.997 21.577 -4.488 1.00 0.00 C ATOM 47 O ILE A 4 7.438 22.571 -5.055 1.00 0.00 O ATOM 48 CB ILE A 4 8.158 20.867 -2.367 1.00 0.00 C ATOM 49 CG1 ILE A 4 9.404 21.626 -2.852 1.00 0.00 C ATOM 50 CG2 ILE A 4 8.265 19.391 -2.793 1.00 0.00 C ATOM 51 CD1 ILE A 4 10.601 21.279 -1.964 1.00 0.00 C ATOM 0 HA ILE A 4 6.827 22.530 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 4 8.090 20.912 -1.280 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.620 21.364 -3.888 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.220 22.700 -2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.163 18.951 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.388 18.847 -2.442 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.320 19.329 -3.880 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.481 21.820 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.385 21.563 -0.934 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.791 20.207 -2.012 1.00 0.00 H new ATOM 63 N LYS A 5 6.587 20.488 -5.133 1.00 0.00 N ATOM 64 CA LYS A 5 6.653 20.341 -6.571 1.00 0.00 C ATOM 65 C LYS A 5 5.810 21.406 -7.268 1.00 0.00 C ATOM 66 O LYS A 5 6.335 22.231 -8.017 1.00 0.00 O ATOM 67 CB LYS A 5 6.143 18.944 -6.921 1.00 0.00 C ATOM 68 CG LYS A 5 7.025 17.894 -6.235 1.00 0.00 C ATOM 69 CD LYS A 5 6.617 16.496 -6.713 1.00 0.00 C ATOM 70 CE LYS A 5 7.396 15.427 -5.935 1.00 0.00 C ATOM 71 NZ LYS A 5 8.838 15.482 -6.244 1.00 0.00 N ATOM 0 H LYS A 5 6.195 19.675 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 5 7.681 20.468 -6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.108 18.832 -6.599 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.159 18.799 -8.001 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.074 18.077 -6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.920 17.965 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.546 16.352 -6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.813 16.396 -7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.246 15.571 -4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.007 14.439 -6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.314 14.658 -5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.973 15.473 -7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.245 16.354 -5.849 1.00 0.00 H new ATOM 85 N ASP A 6 4.504 21.372 -7.020 1.00 0.00 N ATOM 86 CA ASP A 6 3.560 22.304 -7.623 1.00 0.00 C ATOM 87 C ASP A 6 4.025 23.742 -7.409 1.00 0.00 C ATOM 88 O ASP A 6 4.049 24.543 -8.345 1.00 0.00 O ATOM 89 CB ASP A 6 2.174 22.097 -6.996 1.00 0.00 C ATOM 90 CG ASP A 6 1.808 20.619 -6.937 1.00 0.00 C ATOM 91 OD1 ASP A 6 2.382 19.929 -6.060 1.00 0.00 O ATOM 92 OD2 ASP A 6 0.967 20.206 -7.762 1.00 0.00 O ATOM 0 H ASP A 6 4.070 20.694 -6.393 1.00 0.00 H new ATOM 0 HA ASP A 6 3.505 22.117 -8.695 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.161 22.517 -5.990 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.426 22.636 -7.577 1.00 0.00 H new ATOM 97 N VAL A 7 4.385 24.069 -6.167 1.00 0.00 N ATOM 98 CA VAL A 7 4.801 25.413 -5.809 1.00 0.00 C ATOM 99 C VAL A 7 6.101 25.785 -6.522 1.00 0.00 C ATOM 100 O VAL A 7 6.256 26.922 -6.947 1.00 0.00 O ATOM 101 CB VAL A 7 4.966 25.509 -4.288 1.00 0.00 C ATOM 102 CG1 VAL A 7 5.102 26.980 -3.884 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.738 24.901 -3.596 1.00 0.00 C ATOM 0 H VAL A 7 4.394 23.409 -5.389 1.00 0.00 H new ATOM 0 HA VAL A 7 4.035 26.120 -6.127 1.00 0.00 H new ATOM 0 HB VAL A 7 5.859 24.962 -3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.219 27.051 -2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.975 27.412 -4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.208 27.525 -4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.858 24.971 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.843 25.446 -3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.639 23.854 -3.883 1.00 0.00 H new ATOM 113 N ALA A 8 7.031 24.834 -6.651 1.00 0.00 N ATOM 114 CA ALA A 8 8.306 25.090 -7.307 1.00 0.00 C ATOM 115 C ALA A 8 8.085 25.474 -8.772 1.00 0.00 C ATOM 116 O ALA A 8 8.775 26.348 -9.288 1.00 0.00 O ATOM 117 CB ALA A 8 9.198 23.851 -7.208 1.00 0.00 C ATOM 0 H ALA A 8 6.920 23.880 -6.307 1.00 0.00 H new ATOM 0 HA ALA A 8 8.801 25.922 -6.806 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.150 24.048 -7.700 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.374 23.612 -6.159 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.706 23.009 -7.694 1.00 0.00 H new ATOM 123 N LYS A 9 7.124 24.822 -9.436 1.00 0.00 N ATOM 124 CA LYS A 9 6.823 25.104 -10.836 1.00 0.00 C ATOM 125 C LYS A 9 6.093 26.443 -10.958 1.00 0.00 C ATOM 126 O LYS A 9 6.301 27.177 -11.917 1.00 0.00 O ATOM 127 CB LYS A 9 5.969 23.967 -11.415 1.00 0.00 C ATOM 128 CG LYS A 9 6.781 22.666 -11.475 1.00 0.00 C ATOM 129 CD LYS A 9 7.708 22.687 -12.696 1.00 0.00 C ATOM 130 CE LYS A 9 8.622 21.461 -12.668 1.00 0.00 C ATOM 131 NZ LYS A 9 9.666 21.562 -13.702 1.00 0.00 N ATOM 0 H LYS A 9 6.542 24.094 -9.021 1.00 0.00 H new ATOM 0 HA LYS A 9 7.753 25.170 -11.401 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.081 23.821 -10.800 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.624 24.235 -12.414 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.368 22.551 -10.564 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.109 21.810 -11.532 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.118 22.693 -13.613 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.306 23.599 -12.696 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.085 21.370 -11.685 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.032 20.558 -12.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.264 20.712 -13.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.221 21.643 -14.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.252 22.403 -13.523 1.00 0.00 H new ATOM 145 N ARG A 10 5.238 26.766 -9.982 1.00 0.00 N ATOM 146 CA ARG A 10 4.523 28.035 -9.983 1.00 0.00 C ATOM 147 C ARG A 10 5.527 29.167 -9.742 1.00 0.00 C ATOM 148 O ARG A 10 5.444 30.226 -10.361 1.00 0.00 O ATOM 149 CB ARG A 10 3.445 28.002 -8.882 1.00 0.00 C ATOM 150 CG ARG A 10 2.276 28.942 -9.230 1.00 0.00 C ATOM 151 CD ARG A 10 2.730 30.408 -9.185 1.00 0.00 C ATOM 152 NE ARG A 10 1.635 31.299 -8.772 1.00 0.00 N ATOM 153 CZ ARG A 10 0.620 31.648 -9.578 1.00 0.00 C ATOM 154 NH1 ARG A 10 0.527 31.136 -10.814 1.00 0.00 N ATOM 155 NH2 ARG A 10 -0.302 32.511 -9.140 1.00 0.00 N ATOM 0 H ARG A 10 5.028 26.164 -9.186 1.00 0.00 H new ATOM 0 HA ARG A 10 4.032 28.204 -10.941 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.075 26.984 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.884 28.298 -7.929 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.894 28.704 -10.223 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.457 28.788 -8.528 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.565 30.510 -8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.093 30.708 -10.168 1.00 0.00 H new ATOM 0 HE ARG A 10 1.648 31.672 -7.823 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.230 30.477 -11.147 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.247 31.406 -11.421 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.231 32.899 -8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.076 32.781 -9.746 1.00 0.00 H new ATOM 169 N ALA A 11 6.477 28.930 -8.834 1.00 0.00 N ATOM 170 CA ALA A 11 7.484 29.909 -8.469 1.00 0.00 C ATOM 171 C ALA A 11 8.483 30.119 -9.604 1.00 0.00 C ATOM 172 O ALA A 11 8.783 31.260 -9.955 1.00 0.00 O ATOM 173 CB ALA A 11 8.202 29.425 -7.207 1.00 0.00 C ATOM 0 H ALA A 11 6.563 28.046 -8.333 1.00 0.00 H new ATOM 0 HA ALA A 11 7.001 30.867 -8.278 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.963 30.151 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.481 29.316 -6.397 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.675 28.463 -7.404 1.00 0.00 H new ATOM 179 N ASN A 12 9.013 29.026 -10.171 1.00 0.00 N ATOM 180 CA ASN A 12 10.004 29.120 -11.229 1.00 0.00 C ATOM 181 C ASN A 12 10.006 27.838 -12.081 1.00 0.00 C ATOM 182 O ASN A 12 8.949 27.327 -12.428 1.00 0.00 O ATOM 183 CB ASN A 12 11.377 29.390 -10.590 1.00 0.00 C ATOM 184 CG ASN A 12 12.340 30.007 -11.599 1.00 0.00 C ATOM 185 OD1 ASN A 12 13.201 29.320 -12.135 1.00 0.00 O ATOM 186 ND2 ASN A 12 12.189 31.307 -11.854 1.00 0.00 N ATOM 0 H ASN A 12 8.766 28.072 -9.908 1.00 0.00 H new ATOM 0 HA ASN A 12 9.763 29.943 -11.902 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.260 30.060 -9.738 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.793 28.458 -10.208 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.806 31.771 -12.521 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.457 31.838 -11.382 1.00 0.00 H new ATOM 193 N VAL A 13 11.196 27.333 -12.428 1.00 0.00 N ATOM 194 CA VAL A 13 11.339 26.155 -13.272 1.00 0.00 C ATOM 195 C VAL A 13 11.438 24.896 -12.415 1.00 0.00 C ATOM 196 O VAL A 13 10.827 23.877 -12.737 1.00 0.00 O ATOM 197 CB VAL A 13 12.596 26.316 -14.143 1.00 0.00 C ATOM 198 CG1 VAL A 13 12.808 25.059 -14.993 1.00 0.00 C ATOM 199 CG2 VAL A 13 12.431 27.528 -15.067 1.00 0.00 C ATOM 0 H VAL A 13 12.084 27.735 -12.128 1.00 0.00 H new ATOM 0 HA VAL A 13 10.463 26.056 -13.914 1.00 0.00 H new ATOM 0 HB VAL A 13 13.459 26.464 -13.494 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.700 25.181 -15.607 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.932 24.195 -14.340 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.942 24.905 -15.637 1.00 0.00 H new ATOM 0 HG21 VAL A 13 13.323 27.640 -15.683 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.563 27.380 -15.709 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.290 28.427 -14.467 1.00 0.00 H new ATOM 209 N SER A 14 12.215 24.961 -11.330 1.00 0.00 N ATOM 210 CA SER A 14 12.406 23.819 -10.453 1.00 0.00 C ATOM 211 C SER A 14 12.720 24.293 -9.037 1.00 0.00 C ATOM 212 O SER A 14 13.011 25.471 -8.817 1.00 0.00 O ATOM 213 CB SER A 14 13.544 22.950 -10.998 1.00 0.00 C ATOM 214 OG SER A 14 13.655 21.772 -10.226 1.00 0.00 O ATOM 0 H SER A 14 12.721 25.799 -11.043 1.00 0.00 H new ATOM 0 HA SER A 14 11.492 23.226 -10.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.353 22.696 -12.041 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.482 23.504 -10.971 1.00 0.00 H new ATOM 0 HG SER A 14 14.382 21.218 -10.578 1.00 0.00 H new ATOM 220 N THR A 15 12.661 23.360 -8.083 1.00 0.00 N ATOM 221 CA THR A 15 12.930 23.650 -6.684 1.00 0.00 C ATOM 222 C THR A 15 14.360 24.165 -6.517 1.00 0.00 C ATOM 223 O THR A 15 14.639 24.918 -5.592 1.00 0.00 O ATOM 224 CB THR A 15 12.697 22.378 -5.853 1.00 0.00 C ATOM 225 OG1 THR A 15 12.758 22.695 -4.481 1.00 0.00 O ATOM 226 CG2 THR A 15 13.757 21.319 -6.178 1.00 0.00 C ATOM 0 H THR A 15 12.425 22.385 -8.265 1.00 0.00 H new ATOM 0 HA THR A 15 12.254 24.429 -6.331 1.00 0.00 H new ATOM 0 HB THR A 15 11.714 21.977 -6.098 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.928 21.880 -3.964 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.575 20.426 -5.580 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.704 21.064 -7.236 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.747 21.713 -5.949 1.00 0.00 H new ATOM 234 N THR A 16 15.261 23.756 -7.416 1.00 0.00 N ATOM 235 CA THR A 16 16.654 24.172 -7.373 1.00 0.00 C ATOM 236 C THR A 16 16.749 25.701 -7.320 1.00 0.00 C ATOM 237 O THR A 16 17.395 26.253 -6.428 1.00 0.00 O ATOM 238 CB THR A 16 17.378 23.617 -8.606 1.00 0.00 C ATOM 239 OG1 THR A 16 17.005 22.270 -8.802 1.00 0.00 O ATOM 240 CG2 THR A 16 18.891 23.699 -8.398 1.00 0.00 C ATOM 0 H THR A 16 15.039 23.129 -8.189 1.00 0.00 H new ATOM 0 HA THR A 16 17.130 23.779 -6.475 1.00 0.00 H new ATOM 0 HB THR A 16 17.102 24.206 -9.481 1.00 0.00 H new ATOM 0 HG1 THR A 16 17.466 21.914 -9.591 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.401 23.304 -9.276 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.182 24.739 -8.247 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.170 23.113 -7.522 1.00 0.00 H new ATOM 248 N THR A 17 16.109 26.384 -8.279 1.00 0.00 N ATOM 249 CA THR A 17 16.137 27.838 -8.344 1.00 0.00 C ATOM 250 C THR A 17 15.518 28.436 -7.081 1.00 0.00 C ATOM 251 O THR A 17 16.073 29.367 -6.496 1.00 0.00 O ATOM 252 CB THR A 17 15.381 28.302 -9.594 1.00 0.00 C ATOM 253 OG1 THR A 17 15.770 27.513 -10.699 1.00 0.00 O ATOM 254 CG2 THR A 17 15.706 29.771 -9.877 1.00 0.00 C ATOM 0 H THR A 17 15.565 25.943 -9.021 1.00 0.00 H new ATOM 0 HA THR A 17 17.170 28.181 -8.406 1.00 0.00 H new ATOM 0 HB THR A 17 14.309 28.195 -9.428 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.286 27.808 -11.498 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.167 30.098 -10.766 1.00 0.00 H new ATOM 0 HG22 THR A 17 15.405 30.381 -9.025 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.778 29.881 -10.041 1.00 0.00 H new ATOM 262 N VAL A 18 14.367 27.901 -6.659 1.00 0.00 N ATOM 263 CA VAL A 18 13.676 28.387 -5.473 1.00 0.00 C ATOM 264 C VAL A 18 14.586 28.254 -4.249 1.00 0.00 C ATOM 265 O VAL A 18 14.588 29.125 -3.379 1.00 0.00 O ATOM 266 CB VAL A 18 12.374 27.596 -5.280 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.678 28.047 -3.992 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.442 27.844 -6.471 1.00 0.00 C ATOM 0 H VAL A 18 13.897 27.127 -7.129 1.00 0.00 H new ATOM 0 HA VAL A 18 13.427 29.441 -5.598 1.00 0.00 H new ATOM 0 HB VAL A 18 12.609 26.534 -5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.755 27.482 -3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.336 27.870 -3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.447 29.110 -4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.518 27.282 -6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.213 28.908 -6.539 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.931 27.519 -7.389 1.00 0.00 H new ATOM 278 N SER A 19 15.358 27.164 -4.181 1.00 0.00 N ATOM 279 CA SER A 19 16.252 26.929 -3.065 1.00 0.00 C ATOM 280 C SER A 19 17.343 27.988 -3.063 1.00 0.00 C ATOM 281 O SER A 19 17.616 28.587 -2.032 1.00 0.00 O ATOM 282 CB SER A 19 16.854 25.524 -3.168 1.00 0.00 C ATOM 283 OG SER A 19 17.570 25.228 -1.985 1.00 0.00 O ATOM 0 H SER A 19 15.374 26.434 -4.893 1.00 0.00 H new ATOM 0 HA SER A 19 15.699 26.994 -2.128 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.064 24.789 -3.321 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.517 25.463 -4.031 1.00 0.00 H new ATOM 0 HG SER A 19 18.334 25.836 -1.904 1.00 0.00 H new ATOM 289 N HIS A 20 17.967 28.220 -4.228 1.00 0.00 N ATOM 290 CA HIS A 20 19.034 29.200 -4.346 1.00 0.00 C ATOM 291 C HIS A 20 18.584 30.549 -3.802 1.00 0.00 C ATOM 292 O HIS A 20 19.311 31.176 -3.036 1.00 0.00 O ATOM 293 CB HIS A 20 19.443 29.355 -5.807 1.00 0.00 C ATOM 294 CG HIS A 20 20.334 28.250 -6.288 1.00 0.00 C ATOM 295 ND1 HIS A 20 21.582 27.987 -5.744 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.180 27.333 -7.279 1.00 0.00 C ATOM 297 CE1 HIS A 20 22.092 26.945 -6.431 1.00 0.00 C ATOM 298 NE2 HIS A 20 21.281 26.499 -7.393 1.00 0.00 N ATOM 0 H HIS A 20 17.744 27.736 -5.098 1.00 0.00 H new ATOM 0 HA HIS A 20 19.886 28.849 -3.764 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.547 29.388 -6.427 1.00 0.00 H new ATOM 0 HB3 HIS A 20 19.955 30.309 -5.936 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.302 27.262 -7.905 1.00 0.00 H new ATOM 0 HE1 HIS A 20 23.060 26.514 -6.224 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.434 25.734 -8.050 1.00 0.00 H new ATOM 306 N VAL A 21 17.388 30.993 -4.203 1.00 0.00 N ATOM 307 CA VAL A 21 16.842 32.270 -3.748 1.00 0.00 C ATOM 308 C VAL A 21 16.860 32.326 -2.219 1.00 0.00 C ATOM 309 O VAL A 21 17.341 33.300 -1.640 1.00 0.00 O ATOM 310 CB VAL A 21 15.414 32.443 -4.293 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.723 33.621 -3.595 1.00 0.00 C ATOM 312 CG2 VAL A 21 15.469 32.717 -5.797 1.00 0.00 C ATOM 0 H VAL A 21 16.780 30.483 -4.844 1.00 0.00 H new ATOM 0 HA VAL A 21 17.455 33.089 -4.125 1.00 0.00 H new ATOM 0 HB VAL A 21 14.851 31.529 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.713 33.735 -3.988 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.676 33.432 -2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.289 34.535 -3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.457 32.839 -6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.039 33.628 -5.980 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.950 31.880 -6.302 1.00 0.00 H new ATOM 322 N ILE A 22 16.339 31.280 -1.569 1.00 0.00 N ATOM 323 CA ILE A 22 16.291 31.220 -0.114 1.00 0.00 C ATOM 324 C ILE A 22 17.713 31.179 0.459 1.00 0.00 C ATOM 325 O ILE A 22 17.986 31.805 1.482 1.00 0.00 O ATOM 326 CB ILE A 22 15.483 29.986 0.324 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.032 30.102 -0.180 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.482 29.894 1.855 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.375 28.721 -0.216 1.00 0.00 C ATOM 0 H ILE A 22 15.944 30.463 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 22 15.798 32.112 0.272 1.00 0.00 H new ATOM 0 HB ILE A 22 15.940 29.091 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.465 30.766 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.019 30.545 -1.176 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.910 29.020 2.167 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.507 29.804 2.215 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.028 30.793 2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.350 28.815 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 22 13.935 28.069 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.372 28.293 0.787 1.00 0.00 H new ATOM 341 N ASN A 23 18.614 30.442 -0.205 1.00 0.00 N ATOM 342 CA ASN A 23 19.997 30.313 0.244 1.00 0.00 C ATOM 343 C ASN A 23 20.806 31.568 -0.110 1.00 0.00 C ATOM 344 O ASN A 23 21.970 31.671 0.272 1.00 0.00 O ATOM 345 CB ASN A 23 20.637 29.073 -0.405 1.00 0.00 C ATOM 346 CG ASN A 23 19.812 27.806 -0.171 1.00 0.00 C ATOM 347 OD1 ASN A 23 19.684 26.975 -1.068 1.00 0.00 O ATOM 348 ND2 ASN A 23 19.258 27.649 1.033 1.00 0.00 N ATOM 0 H ASN A 23 18.403 29.926 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 23 20.002 30.200 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 23 20.745 29.241 -1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.640 28.931 -0.002 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.705 26.816 1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.388 28.362 1.751 1.00 0.00 H new ATOM 355 N LYS A 24 20.193 32.516 -0.840 1.00 0.00 N ATOM 356 CA LYS A 24 20.853 33.754 -1.249 1.00 0.00 C ATOM 357 C LYS A 24 22.118 33.435 -2.051 1.00 0.00 C ATOM 358 O LYS A 24 23.188 33.972 -1.770 1.00 0.00 O ATOM 359 CB LYS A 24 21.175 34.609 -0.012 1.00 0.00 C ATOM 360 CG LYS A 24 19.899 34.849 0.801 1.00 0.00 C ATOM 361 CD LYS A 24 20.205 35.789 1.970 1.00 0.00 C ATOM 362 CE LYS A 24 18.944 35.981 2.816 1.00 0.00 C ATOM 363 NZ LYS A 24 19.206 36.864 3.966 1.00 0.00 N ATOM 0 H LYS A 24 19.227 32.439 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 24 20.184 34.326 -1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.920 34.107 0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.606 35.562 -0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.127 35.282 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.510 33.902 1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.007 35.376 2.582 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.554 36.751 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.151 36.406 2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.589 35.013 3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.335 36.977 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.947 36.445 4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.522 37.794 3.625 1.00 0.00 H new ATOM 377 N THR A 25 21.980 32.559 -3.059 1.00 0.00 N ATOM 378 CA THR A 25 23.091 32.159 -3.916 1.00 0.00 C ATOM 379 C THR A 25 22.895 32.749 -5.309 1.00 0.00 C ATOM 380 O THR A 25 23.498 33.766 -5.648 1.00 0.00 O ATOM 381 CB THR A 25 23.157 30.622 -3.982 1.00 0.00 C ATOM 382 OG1 THR A 25 21.855 30.095 -3.923 1.00 0.00 O ATOM 383 CG2 THR A 25 23.972 30.088 -2.806 1.00 0.00 C ATOM 0 H THR A 25 21.094 32.113 -3.297 1.00 0.00 H new ATOM 0 HA THR A 25 24.030 32.533 -3.507 1.00 0.00 H new ATOM 0 HB THR A 25 23.633 30.323 -4.916 1.00 0.00 H new ATOM 0 HG1 THR A 25 21.814 29.265 -4.442 1.00 0.00 H new ATOM 0 HG21 THR A 25 24.015 29.000 -2.858 1.00 0.00 H new ATOM 0 HG22 THR A 25 24.983 30.494 -2.850 1.00 0.00 H new ATOM 0 HG23 THR A 25 23.500 30.388 -1.870 1.00 0.00 H new ATOM 391 N ARG A 26 22.045 32.104 -6.111 1.00 0.00 N ATOM 392 CA ARG A 26 21.757 32.552 -7.463 1.00 0.00 C ATOM 393 C ARG A 26 20.904 33.817 -7.401 1.00 0.00 C ATOM 394 O ARG A 26 19.686 33.744 -7.257 1.00 0.00 O ATOM 395 CB ARG A 26 21.037 31.424 -8.217 1.00 0.00 C ATOM 396 CG ARG A 26 21.127 31.659 -9.728 1.00 0.00 C ATOM 397 CD ARG A 26 20.333 30.573 -10.465 1.00 0.00 C ATOM 398 NE ARG A 26 20.763 29.226 -10.056 1.00 0.00 N ATOM 399 CZ ARG A 26 21.890 28.636 -10.503 1.00 0.00 C ATOM 400 NH1 ARG A 26 22.644 29.235 -11.436 1.00 0.00 N ATOM 401 NH2 ARG A 26 22.257 27.445 -10.010 1.00 0.00 N ATOM 0 H ARG A 26 21.542 31.260 -5.837 1.00 0.00 H new ATOM 0 HA ARG A 26 22.678 32.790 -7.996 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.485 30.463 -7.963 1.00 0.00 H new ATOM 0 HB3 ARG A 26 19.992 31.380 -7.910 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.733 32.644 -9.977 1.00 0.00 H new ATOM 0 HG3 ARG A 26 22.169 31.642 -10.048 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.269 30.695 -10.261 1.00 0.00 H new ATOM 0 HD3 ARG A 26 20.466 30.689 -11.541 1.00 0.00 H new ATOM 0 HE ARG A 26 20.177 28.711 -9.399 1.00 0.00 H new ATOM 0 HH11 ARG A 26 22.366 30.142 -11.811 1.00 0.00 H new ATOM 0 HH12 ARG A 26 23.496 28.784 -11.770 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.685 26.989 -9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 26 23.109 26.995 -10.345 1.00 0.00 H new ATOM 415 N PHE A 27 21.553 34.981 -7.504 1.00 0.00 N ATOM 416 CA PHE A 27 20.861 36.256 -7.442 1.00 0.00 C ATOM 417 C PHE A 27 20.116 36.507 -8.753 1.00 0.00 C ATOM 418 O PHE A 27 20.708 36.958 -9.729 1.00 0.00 O ATOM 419 CB PHE A 27 21.874 37.372 -7.161 1.00 0.00 C ATOM 420 CG PHE A 27 21.227 38.682 -6.762 1.00 0.00 C ATOM 421 CD1 PHE A 27 20.785 39.584 -7.749 1.00 0.00 C ATOM 422 CD2 PHE A 27 21.059 38.997 -5.401 1.00 0.00 C ATOM 423 CE1 PHE A 27 20.177 40.794 -7.375 1.00 0.00 C ATOM 424 CE2 PHE A 27 20.452 40.209 -5.028 1.00 0.00 C ATOM 425 CZ PHE A 27 20.010 41.108 -6.016 1.00 0.00 C ATOM 0 H PHE A 27 22.562 35.058 -7.631 1.00 0.00 H new ATOM 0 HA PHE A 27 20.129 36.240 -6.634 1.00 0.00 H new ATOM 0 HB2 PHE A 27 22.547 37.050 -6.366 1.00 0.00 H new ATOM 0 HB3 PHE A 27 22.484 37.532 -8.050 1.00 0.00 H new ATOM 0 HD1 PHE A 27 20.914 39.345 -8.794 1.00 0.00 H new ATOM 0 HD2 PHE A 27 21.397 38.307 -4.642 1.00 0.00 H new ATOM 0 HE1 PHE A 27 19.837 41.484 -8.133 1.00 0.00 H new ATOM 0 HE2 PHE A 27 20.325 40.450 -3.983 1.00 0.00 H new ATOM 0 HZ PHE A 27 19.543 42.039 -5.730 1.00 0.00 H new ATOM 435 N VAL A 28 18.809 36.216 -8.766 1.00 0.00 N ATOM 436 CA VAL A 28 17.980 36.436 -9.946 1.00 0.00 C ATOM 437 C VAL A 28 17.495 37.885 -9.947 1.00 0.00 C ATOM 438 O VAL A 28 17.775 38.641 -9.010 1.00 0.00 O ATOM 439 CB VAL A 28 16.770 35.466 -9.970 1.00 0.00 C ATOM 440 CG1 VAL A 28 16.618 34.880 -11.377 1.00 0.00 C ATOM 441 CG2 VAL A 28 16.961 34.313 -8.974 1.00 0.00 C ATOM 0 H VAL A 28 18.307 35.827 -7.968 1.00 0.00 H new ATOM 0 HA VAL A 28 18.576 36.242 -10.838 1.00 0.00 H new ATOM 0 HB VAL A 28 15.879 36.028 -9.689 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.768 34.198 -11.397 1.00 0.00 H new ATOM 0 HG12 VAL A 28 16.453 35.687 -12.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 17.525 34.338 -11.645 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.096 33.650 -9.014 1.00 0.00 H new ATOM 0 HG22 VAL A 28 17.860 33.753 -9.233 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.063 34.716 -7.966 1.00 0.00 H new ATOM 451 N ALA A 29 16.760 38.272 -10.991 1.00 0.00 N ATOM 452 CA ALA A 29 16.213 39.612 -11.087 1.00 0.00 C ATOM 453 C ALA A 29 15.149 39.798 -10.008 1.00 0.00 C ATOM 454 O ALA A 29 14.606 38.818 -9.492 1.00 0.00 O ATOM 455 CB ALA A 29 15.617 39.819 -12.480 1.00 0.00 C ATOM 0 H ALA A 29 16.533 37.668 -11.781 1.00 0.00 H new ATOM 0 HA ALA A 29 17.000 40.351 -10.934 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.205 40.826 -12.554 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.396 39.689 -13.232 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.825 39.090 -12.649 1.00 0.00 H new ATOM 461 N GLU A 30 14.850 41.054 -9.671 1.00 0.00 N ATOM 462 CA GLU A 30 13.849 41.364 -8.662 1.00 0.00 C ATOM 463 C GLU A 30 12.508 40.742 -9.050 1.00 0.00 C ATOM 464 O GLU A 30 11.760 40.297 -8.187 1.00 0.00 O ATOM 465 CB GLU A 30 13.724 42.882 -8.519 1.00 0.00 C ATOM 466 CG GLU A 30 15.029 43.457 -7.960 1.00 0.00 C ATOM 467 CD GLU A 30 14.910 44.960 -7.744 1.00 0.00 C ATOM 468 OE1 GLU A 30 14.197 45.341 -6.790 1.00 0.00 O ATOM 469 OE2 GLU A 30 15.532 45.699 -8.536 1.00 0.00 O ATOM 0 H GLU A 30 15.292 41.873 -10.088 1.00 0.00 H new ATOM 0 HA GLU A 30 14.154 40.946 -7.703 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.503 43.331 -9.487 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.894 43.127 -7.857 1.00 0.00 H new ATOM 0 HG2 GLU A 30 15.272 42.968 -7.017 1.00 0.00 H new ATOM 0 HG3 GLU A 30 15.848 43.248 -8.648 1.00 0.00 H new ATOM 476 N GLU A 31 12.214 40.708 -10.354 1.00 0.00 N ATOM 477 CA GLU A 31 10.974 40.142 -10.857 1.00 0.00 C ATOM 478 C GLU A 31 10.852 38.672 -10.440 1.00 0.00 C ATOM 479 O GLU A 31 9.830 38.270 -9.885 1.00 0.00 O ATOM 480 CB GLU A 31 10.941 40.274 -12.384 1.00 0.00 C ATOM 481 CG GLU A 31 10.940 41.754 -12.780 1.00 0.00 C ATOM 482 CD GLU A 31 10.866 41.909 -14.293 1.00 0.00 C ATOM 483 OE1 GLU A 31 11.890 41.616 -14.944 1.00 0.00 O ATOM 484 OE2 GLU A 31 9.785 42.317 -14.770 1.00 0.00 O ATOM 0 H GLU A 31 12.830 41.072 -11.081 1.00 0.00 H new ATOM 0 HA GLU A 31 10.129 40.685 -10.433 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.805 39.773 -12.820 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.053 39.782 -12.781 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.092 42.259 -12.316 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.842 42.236 -12.404 1.00 0.00 H new ATOM 491 N THR A 32 11.892 37.869 -10.709 1.00 0.00 N ATOM 492 CA THR A 32 11.878 36.453 -10.384 1.00 0.00 C ATOM 493 C THR A 32 11.884 36.263 -8.868 1.00 0.00 C ATOM 494 O THR A 32 11.154 35.429 -8.347 1.00 0.00 O ATOM 495 CB THR A 32 13.096 35.775 -11.030 1.00 0.00 C ATOM 496 OG1 THR A 32 14.098 36.741 -11.289 1.00 0.00 O ATOM 497 CG2 THR A 32 12.680 35.121 -12.349 1.00 0.00 C ATOM 0 H THR A 32 12.753 38.187 -11.153 1.00 0.00 H new ATOM 0 HA THR A 32 10.971 35.993 -10.776 1.00 0.00 H new ATOM 0 HB THR A 32 13.485 35.017 -10.350 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.239 37.288 -10.489 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.545 34.641 -12.806 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.909 34.374 -12.158 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.289 35.882 -13.025 1.00 0.00 H new ATOM 505 N ARG A 33 12.709 37.043 -8.166 1.00 0.00 N ATOM 506 CA ARG A 33 12.807 36.962 -6.718 1.00 0.00 C ATOM 507 C ARG A 33 11.430 37.177 -6.086 1.00 0.00 C ATOM 508 O ARG A 33 10.989 36.375 -5.264 1.00 0.00 O ATOM 509 CB ARG A 33 13.812 38.017 -6.242 1.00 0.00 C ATOM 510 CG ARG A 33 14.005 37.923 -4.724 1.00 0.00 C ATOM 511 CD ARG A 33 15.103 38.896 -4.273 1.00 0.00 C ATOM 512 NE ARG A 33 16.434 38.447 -4.720 1.00 0.00 N ATOM 513 CZ ARG A 33 17.009 38.824 -5.885 1.00 0.00 C ATOM 514 NH1 ARG A 33 16.461 39.780 -6.648 1.00 0.00 N ATOM 515 NH2 ARG A 33 18.136 38.234 -6.282 1.00 0.00 N ATOM 0 H ARG A 33 13.321 37.742 -8.587 1.00 0.00 H new ATOM 0 HA ARG A 33 13.155 35.975 -6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.767 37.872 -6.746 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.458 39.013 -6.509 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.070 38.156 -4.215 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.274 36.904 -4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.899 39.889 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.092 38.982 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 33 16.954 37.813 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.597 40.235 -6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.908 40.052 -7.524 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.559 37.504 -5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.576 38.512 -7.159 1.00 0.00 H new ATOM 529 N ASN A 34 10.752 38.261 -6.478 1.00 0.00 N ATOM 530 CA ASN A 34 9.433 38.585 -5.954 1.00 0.00 C ATOM 531 C ASN A 34 8.436 37.494 -6.333 1.00 0.00 C ATOM 532 O ASN A 34 7.650 37.058 -5.494 1.00 0.00 O ATOM 533 CB ASN A 34 8.984 39.942 -6.508 1.00 0.00 C ATOM 534 CG ASN A 34 9.873 41.076 -6.001 1.00 0.00 C ATOM 535 OD1 ASN A 34 10.609 40.910 -5.031 1.00 0.00 O ATOM 536 ND2 ASN A 34 9.804 42.232 -6.662 1.00 0.00 N ATOM 0 H ASN A 34 11.104 38.930 -7.163 1.00 0.00 H new ATOM 0 HA ASN A 34 9.478 38.644 -4.867 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.009 39.918 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.951 40.131 -6.217 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.377 43.023 -6.367 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.179 42.325 -7.462 1.00 0.00 H new ATOM 543 N ALA A 35 8.464 37.055 -7.599 1.00 0.00 N ATOM 544 CA ALA A 35 7.556 36.023 -8.081 1.00 0.00 C ATOM 545 C ALA A 35 7.691 34.753 -7.237 1.00 0.00 C ATOM 546 O ALA A 35 6.691 34.127 -6.903 1.00 0.00 O ATOM 547 CB ALA A 35 7.856 35.725 -9.551 1.00 0.00 C ATOM 0 H ALA A 35 9.111 37.405 -8.305 1.00 0.00 H new ATOM 0 HA ALA A 35 6.530 36.380 -7.992 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.177 34.953 -9.912 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.721 36.632 -10.141 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.885 35.378 -9.649 1.00 0.00 H new ATOM 553 N VAL A 36 8.928 34.378 -6.898 1.00 0.00 N ATOM 554 CA VAL A 36 9.182 33.185 -6.104 1.00 0.00 C ATOM 555 C VAL A 36 8.571 33.346 -4.709 1.00 0.00 C ATOM 556 O VAL A 36 7.788 32.499 -4.278 1.00 0.00 O ATOM 557 CB VAL A 36 10.700 32.938 -6.027 1.00 0.00 C ATOM 558 CG1 VAL A 36 11.018 31.925 -4.923 1.00 0.00 C ATOM 559 CG2 VAL A 36 11.195 32.390 -7.369 1.00 0.00 C ATOM 0 H VAL A 36 9.769 34.890 -7.165 1.00 0.00 H new ATOM 0 HA VAL A 36 8.715 32.320 -6.574 1.00 0.00 H new ATOM 0 HB VAL A 36 11.199 33.880 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.095 31.760 -4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.671 32.311 -3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.515 30.982 -5.138 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.269 32.215 -7.316 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.685 31.452 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.984 33.112 -8.157 1.00 0.00 H new ATOM 569 N TRP A 37 8.928 34.428 -4.003 1.00 0.00 N ATOM 570 CA TRP A 37 8.418 34.673 -2.658 1.00 0.00 C ATOM 571 C TRP A 37 6.890 34.708 -2.664 1.00 0.00 C ATOM 572 O TRP A 37 6.254 34.187 -1.746 1.00 0.00 O ATOM 573 CB TRP A 37 8.990 35.988 -2.122 1.00 0.00 C ATOM 574 CG TRP A 37 10.454 35.944 -1.803 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.382 36.789 -2.278 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.181 35.018 -0.936 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.629 36.475 -1.796 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.568 35.379 -0.954 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.823 33.907 -0.131 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.535 34.680 -0.224 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.798 33.202 0.606 1.00 0.00 C ATOM 582 CH2 TRP A 37 13.149 33.587 0.558 1.00 0.00 C ATOM 0 H TRP A 37 9.568 35.144 -4.346 1.00 0.00 H new ATOM 0 HA TRP A 37 8.733 33.861 -2.003 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.815 36.773 -2.858 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.443 36.267 -1.222 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.175 37.608 -2.951 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.484 36.981 -2.027 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.790 33.596 -0.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.571 34.982 -0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.503 32.359 1.213 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.888 33.039 1.124 1.00 0.00 H new ATOM 593 N ALA A 38 6.301 35.317 -3.695 1.00 0.00 N ATOM 594 CA ALA A 38 4.855 35.404 -3.810 1.00 0.00 C ATOM 595 C ALA A 38 4.267 34.004 -3.985 1.00 0.00 C ATOM 596 O ALA A 38 3.421 33.587 -3.201 1.00 0.00 O ATOM 597 CB ALA A 38 4.492 36.301 -4.994 1.00 0.00 C ATOM 0 H ALA A 38 6.810 35.757 -4.462 1.00 0.00 H new ATOM 0 HA ALA A 38 4.437 35.840 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.408 36.367 -5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.905 37.297 -4.836 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.905 35.879 -5.910 1.00 0.00 H new ATOM 603 N ALA A 39 4.725 33.286 -5.019 1.00 0.00 N ATOM 604 CA ALA A 39 4.246 31.942 -5.330 1.00 0.00 C ATOM 605 C ALA A 39 4.273 31.042 -4.094 1.00 0.00 C ATOM 606 O ALA A 39 3.313 30.314 -3.837 1.00 0.00 O ATOM 607 CB ALA A 39 5.128 31.353 -6.427 1.00 0.00 C ATOM 0 H ALA A 39 5.440 33.626 -5.662 1.00 0.00 H new ATOM 0 HA ALA A 39 3.212 32.003 -5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.783 30.348 -6.671 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.072 31.982 -7.316 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.160 31.308 -6.079 1.00 0.00 H new ATOM 613 N ILE A 40 5.378 31.088 -3.337 1.00 0.00 N ATOM 614 CA ILE A 40 5.541 30.264 -2.147 1.00 0.00 C ATOM 615 C ILE A 40 4.355 30.446 -1.196 1.00 0.00 C ATOM 616 O ILE A 40 3.844 29.467 -0.656 1.00 0.00 O ATOM 617 CB ILE A 40 6.869 30.629 -1.454 1.00 0.00 C ATOM 618 CG1 ILE A 40 8.033 29.968 -2.211 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.853 30.134 0.001 1.00 0.00 C ATOM 620 CD1 ILE A 40 9.348 30.677 -1.876 1.00 0.00 C ATOM 0 H ILE A 40 6.174 31.694 -3.536 1.00 0.00 H new ATOM 0 HA ILE A 40 5.570 29.213 -2.436 1.00 0.00 H new ATOM 0 HB ILE A 40 6.995 31.712 -1.459 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.100 28.914 -1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.850 30.012 -3.285 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.794 30.395 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.028 30.604 0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.726 29.052 0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 40 10.166 30.201 -2.417 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.281 31.725 -2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.535 30.610 -0.804 1.00 0.00 H new ATOM 632 N LYS A 41 3.926 31.695 -0.983 1.00 0.00 N ATOM 633 CA LYS A 41 2.843 31.992 -0.061 1.00 0.00 C ATOM 634 C LYS A 41 1.489 31.744 -0.724 1.00 0.00 C ATOM 635 O LYS A 41 0.563 31.273 -0.067 1.00 0.00 O ATOM 636 CB LYS A 41 2.968 33.451 0.389 1.00 0.00 C ATOM 637 CG LYS A 41 1.897 33.770 1.439 1.00 0.00 C ATOM 638 CD LYS A 41 2.165 35.144 2.067 1.00 0.00 C ATOM 639 CE LYS A 41 2.030 36.244 1.005 1.00 0.00 C ATOM 640 NZ LYS A 41 2.061 37.581 1.624 1.00 0.00 N ATOM 0 H LYS A 41 4.320 32.515 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 41 2.909 31.336 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.960 33.628 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.858 34.115 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.910 33.759 0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.895 33.002 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.462 35.324 2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.165 35.166 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.839 36.156 0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.096 36.114 0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.968 38.308 0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.274 37.670 2.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.963 37.711 2.126 1.00 0.00 H new ATOM 654 N GLU A 42 1.375 32.065 -2.022 1.00 0.00 N ATOM 655 CA GLU A 42 0.132 31.894 -2.759 1.00 0.00 C ATOM 656 C GLU A 42 -0.385 30.472 -2.587 1.00 0.00 C ATOM 657 O GLU A 42 -1.503 30.267 -2.115 1.00 0.00 O ATOM 658 CB GLU A 42 0.365 32.189 -4.244 1.00 0.00 C ATOM 659 CG GLU A 42 0.408 33.700 -4.487 1.00 0.00 C ATOM 660 CD GLU A 42 0.860 34.010 -5.911 1.00 0.00 C ATOM 661 OE1 GLU A 42 0.793 33.078 -6.748 1.00 0.00 O ATOM 662 OE2 GLU A 42 1.263 35.167 -6.139 1.00 0.00 O ATOM 0 H GLU A 42 2.140 32.447 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.611 32.589 -2.369 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.301 31.735 -4.569 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.430 31.741 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.579 34.129 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.088 34.168 -3.775 1.00 0.00 H new ATOM 669 N LEU A 43 0.432 29.491 -2.976 1.00 0.00 N ATOM 670 CA LEU A 43 0.056 28.092 -2.872 1.00 0.00 C ATOM 671 C LEU A 43 0.164 27.646 -1.419 1.00 0.00 C ATOM 672 O LEU A 43 -0.746 27.000 -0.905 1.00 0.00 O ATOM 673 CB LEU A 43 0.976 27.241 -3.765 1.00 0.00 C ATOM 674 CG LEU A 43 0.457 27.176 -5.217 1.00 0.00 C ATOM 675 CD1 LEU A 43 -0.793 26.288 -5.295 1.00 0.00 C ATOM 676 CD2 LEU A 43 0.129 28.577 -5.745 1.00 0.00 C ATOM 0 H LEU A 43 1.361 29.648 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.973 27.962 -3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.982 27.660 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.047 26.232 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 43 1.244 26.746 -5.837 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.149 26.251 -6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.545 25.281 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.573 26.701 -4.656 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.235 28.504 -6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.639 29.031 -5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.027 29.194 -5.722 1.00 0.00 H new ATOM 688 N HIS A 44 1.289 27.996 -0.766 1.00 0.00 N ATOM 689 CA HIS A 44 1.556 27.628 0.623 1.00 0.00 C ATOM 690 C HIS A 44 1.801 26.118 0.720 1.00 0.00 C ATOM 691 O HIS A 44 1.030 25.317 0.194 1.00 0.00 O ATOM 692 CB HIS A 44 0.401 28.091 1.542 1.00 0.00 C ATOM 693 CG HIS A 44 -0.275 26.958 2.278 1.00 0.00 C ATOM 694 ND1 HIS A 44 0.292 26.338 3.388 1.00 0.00 N ATOM 695 CD2 HIS A 44 -1.470 26.311 2.088 1.00 0.00 C ATOM 696 CE1 HIS A 44 -0.571 25.383 3.783 1.00 0.00 C ATOM 697 NE2 HIS A 44 -1.670 25.312 3.032 1.00 0.00 N ATOM 0 H HIS A 44 2.035 28.543 -1.195 1.00 0.00 H new ATOM 0 HA HIS A 44 2.457 28.136 0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 44 0.789 28.805 2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.341 28.618 0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.170 26.549 1.301 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.390 24.736 4.628 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -2.464 24.679 3.127 1.00 0.00 H new ATOM 705 N TYR A 45 2.885 25.733 1.397 1.00 0.00 N ATOM 706 CA TYR A 45 3.220 24.327 1.571 1.00 0.00 C ATOM 707 C TYR A 45 4.114 24.156 2.809 1.00 0.00 C ATOM 708 O TYR A 45 3.862 24.786 3.832 1.00 0.00 O ATOM 709 CB TYR A 45 3.833 23.762 0.271 1.00 0.00 C ATOM 710 CG TYR A 45 5.206 24.281 -0.112 1.00 0.00 C ATOM 711 CD1 TYR A 45 5.404 25.631 -0.452 1.00 0.00 C ATOM 712 CD2 TYR A 45 6.278 23.383 -0.186 1.00 0.00 C ATOM 713 CE1 TYR A 45 6.679 26.072 -0.853 1.00 0.00 C ATOM 714 CE2 TYR A 45 7.542 23.816 -0.590 1.00 0.00 C ATOM 715 CZ TYR A 45 7.748 25.162 -0.923 1.00 0.00 C ATOM 716 OH TYR A 45 8.981 25.584 -1.324 1.00 0.00 O ATOM 0 H TYR A 45 3.543 26.379 1.832 1.00 0.00 H new ATOM 0 HA TYR A 45 2.321 23.740 1.758 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.892 22.678 0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.147 23.974 -0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.580 26.328 -0.406 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.125 22.345 0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.836 27.110 -1.107 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.361 23.114 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 45 9.605 24.828 -1.315 1.00 0.00 H new