USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= 0.139 K(o=0.0045,f=-2.8!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.135 K(o=0.0045,f=-1.4) USER MOD Set 2.1: A 26 HIS : no HD1:sc= -0.0853 X(o=0.52,f=0.21) USER MOD Set 2.2: A 55 THR OG1 : rot -47:sc= 0.61 USER MOD Set 3.1: A 49 GLN : amide:sc= 0.961 K(o=1.6,f=-2.1!) USER MOD Set 3.2: A 57 ASN : amide:sc= 0.598 K(o=1.6,f=-3.1) USER MOD Single : A 5 LYS NZ :NH3+ -164:sc= 0.398 (180deg=0.26) USER MOD Single : A 6 TYR OH : rot 30:sc= 0.0591 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0566 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -1.21 F(o=-2.4,f=-1.2) USER MOD Single : A 16 ASN : amide:sc= 0.231 K(o=0.23,f=-0.54) USER MOD Single : A 17 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.13) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 10:sc= 0.0969 USER MOD Single : A 21 THR OG1 : rot -150:sc= -0.0574 USER MOD Single : A 27 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.22) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -100:sc=-0.00354 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.00487 USER MOD Single : A 71 SER OG : rot -150:sc= -0.515 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 3:sc= 0.851 USER MOD Single : A 80 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.503 -1.988 1.288 1.00 1.20 N ATOM 66 CA LYS A 5 -14.281 -0.922 0.321 1.00 0.84 C ATOM 67 C LYS A 5 -14.336 -1.443 -1.108 1.00 1.05 C ATOM 68 O LYS A 5 -15.065 -0.888 -1.916 1.00 2.09 O ATOM 69 CB LYS A 5 -12.950 -0.229 0.581 1.00 0.99 C ATOM 70 CG LYS A 5 -12.963 1.213 0.074 1.00 1.58 C ATOM 71 CD LYS A 5 -13.674 2.181 1.031 1.00 1.73 C ATOM 72 CE LYS A 5 -12.701 3.252 1.547 1.00 3.18 C ATOM 73 NZ LYS A 5 -12.348 3.048 2.966 1.00 4.57 N ATOM 0 HA LYS A 5 -15.085 -0.196 0.443 1.00 0.84 H new ATOM 0 HB2 LYS A 5 -12.736 -0.238 1.650 1.00 0.99 H new ATOM 0 HB3 LYS A 5 -12.149 -0.781 0.090 1.00 0.99 H new ATOM 0 HG2 LYS A 5 -11.937 1.548 -0.076 1.00 1.58 H new ATOM 0 HG3 LYS A 5 -13.455 1.246 -0.898 1.00 1.58 H new ATOM 0 HD2 LYS A 5 -14.509 2.659 0.518 1.00 1.73 H new ATOM 0 HD3 LYS A 5 -14.091 1.627 1.872 1.00 1.73 H new ATOM 0 HE2 LYS A 5 -11.794 3.237 0.943 1.00 3.18 H new ATOM 0 HE3 LYS A 5 -13.150 4.238 1.424 1.00 3.18 H new ATOM 0 HZ1 LYS A 5 -11.921 3.917 3.346 1.00 4.57 H new ATOM 0 HZ2 LYS A 5 -13.206 2.818 3.507 1.00 4.57 H new ATOM 0 HZ3 LYS A 5 -11.668 2.265 3.045 1.00 4.57 H new ATOM 87 N TYR A 6 -13.553 -2.496 -1.371 1.00 0.86 N ATOM 88 CA TYR A 6 -13.296 -3.138 -2.652 1.00 0.77 C ATOM 89 C TYR A 6 -13.069 -2.162 -3.814 1.00 0.71 C ATOM 90 O TYR A 6 -14.002 -1.562 -4.331 1.00 0.88 O ATOM 91 CB TYR A 6 -14.395 -4.168 -2.921 1.00 0.88 C ATOM 92 CG TYR A 6 -14.489 -5.222 -1.834 1.00 1.19 C ATOM 93 CD1 TYR A 6 -13.386 -6.067 -1.616 1.00 1.96 C ATOM 94 CD2 TYR A 6 -15.636 -5.340 -1.025 1.00 2.48 C ATOM 95 CE1 TYR A 6 -13.402 -6.989 -0.559 1.00 2.28 C ATOM 96 CE2 TYR A 6 -15.668 -6.285 0.021 1.00 2.89 C ATOM 97 CZ TYR A 6 -14.530 -7.089 0.277 1.00 2.23 C ATOM 98 OH TYR A 6 -14.491 -7.938 1.341 1.00 2.85 O ATOM 0 H TYR A 6 -13.040 -2.957 -0.620 1.00 0.86 H new ATOM 0 HA TYR A 6 -12.339 -3.656 -2.584 1.00 0.77 H new ATOM 0 HB2 TYR A 6 -15.353 -3.656 -3.009 1.00 0.88 H new ATOM 0 HB3 TYR A 6 -14.205 -4.655 -3.878 1.00 0.88 H new ATOM 0 HD1 TYR A 6 -12.524 -6.006 -2.264 1.00 1.96 H new ATOM 0 HD2 TYR A 6 -16.492 -4.706 -1.206 1.00 2.48 H new ATOM 0 HE1 TYR A 6 -12.546 -7.624 -0.386 1.00 2.28 H new ATOM 0 HE2 TYR A 6 -16.557 -6.395 0.625 1.00 2.89 H new ATOM 0 HH TYR A 6 -13.569 -8.015 1.664 1.00 2.85 H new ATOM 108 N TYR A 7 -11.820 -2.018 -4.275 1.00 0.50 N ATOM 109 CA TYR A 7 -11.480 -1.139 -5.363 1.00 0.49 C ATOM 110 C TYR A 7 -10.943 -1.926 -6.556 1.00 0.55 C ATOM 111 O TYR A 7 -10.479 -3.062 -6.429 1.00 0.62 O ATOM 112 CB TYR A 7 -10.468 -0.132 -4.820 1.00 0.42 C ATOM 113 CG TYR A 7 -11.094 1.060 -4.116 1.00 0.47 C ATOM 114 CD1 TYR A 7 -12.175 1.753 -4.700 1.00 1.90 C ATOM 115 CD2 TYR A 7 -10.580 1.500 -2.885 1.00 1.56 C ATOM 116 CE1 TYR A 7 -12.730 2.880 -4.070 1.00 2.02 C ATOM 117 CE2 TYR A 7 -11.131 2.628 -2.252 1.00 1.57 C ATOM 118 CZ TYR A 7 -12.212 3.321 -2.838 1.00 0.83 C ATOM 119 OH TYR A 7 -12.740 4.418 -2.225 1.00 1.07 O ATOM 0 H TYR A 7 -11.021 -2.520 -3.889 1.00 0.50 H new ATOM 0 HA TYR A 7 -12.358 -0.612 -5.735 1.00 0.49 H new ATOM 0 HB2 TYR A 7 -9.802 -0.642 -4.124 1.00 0.42 H new ATOM 0 HB3 TYR A 7 -9.853 0.229 -5.644 1.00 0.42 H new ATOM 0 HD1 TYR A 7 -12.581 1.414 -5.642 1.00 1.90 H new ATOM 0 HD2 TYR A 7 -9.760 0.970 -2.424 1.00 1.56 H new ATOM 0 HE1 TYR A 7 -13.553 3.407 -4.531 1.00 2.02 H new ATOM 0 HE2 TYR A 7 -10.724 2.967 -1.311 1.00 1.57 H new ATOM 0 HH TYR A 7 -12.266 4.583 -1.383 1.00 1.07 H new ATOM 129 N THR A 8 -11.043 -1.317 -7.735 1.00 0.58 N ATOM 130 CA THR A 8 -10.656 -1.912 -8.998 1.00 0.66 C ATOM 131 C THR A 8 -9.239 -1.452 -9.319 1.00 0.64 C ATOM 132 O THR A 8 -8.837 -0.368 -8.899 1.00 0.62 O ATOM 133 CB THR A 8 -11.647 -1.424 -10.062 1.00 0.80 C ATOM 134 OG1 THR A 8 -11.725 -0.014 -10.002 1.00 0.84 O ATOM 135 CG2 THR A 8 -13.043 -1.995 -9.803 1.00 0.93 C ATOM 0 H THR A 8 -11.407 -0.369 -7.834 1.00 0.58 H new ATOM 0 HA THR A 8 -10.673 -3.001 -8.964 1.00 0.66 H new ATOM 0 HB THR A 8 -11.300 -1.755 -11.041 1.00 0.80 H new ATOM 0 HG1 THR A 8 -12.355 0.308 -10.680 1.00 0.84 H new ATOM 0 HG21 THR A 8 -13.731 -1.637 -10.569 1.00 0.93 H new ATOM 0 HG22 THR A 8 -13.002 -3.084 -9.833 1.00 0.93 H new ATOM 0 HG23 THR A 8 -13.392 -1.672 -8.822 1.00 0.93 H new ATOM 143 N LEU A 9 -8.469 -2.239 -10.077 1.00 0.67 N ATOM 144 CA LEU A 9 -7.062 -1.933 -10.317 1.00 0.69 C ATOM 145 C LEU A 9 -6.885 -0.535 -10.912 1.00 0.65 C ATOM 146 O LEU A 9 -5.926 0.158 -10.581 1.00 0.64 O ATOM 147 CB LEU A 9 -6.418 -2.979 -11.237 1.00 0.81 C ATOM 148 CG LEU A 9 -6.499 -4.441 -10.765 1.00 0.88 C ATOM 149 CD1 LEU A 9 -6.095 -4.590 -9.298 1.00 0.95 C ATOM 150 CD2 LEU A 9 -7.887 -5.064 -10.979 1.00 1.16 C ATOM 0 H LEU A 9 -8.799 -3.090 -10.532 1.00 0.67 H new ATOM 0 HA LEU A 9 -6.559 -1.960 -9.350 1.00 0.69 H new ATOM 0 HB2 LEU A 9 -6.889 -2.909 -12.218 1.00 0.81 H new ATOM 0 HB3 LEU A 9 -5.368 -2.719 -11.369 1.00 0.81 H new ATOM 0 HG LEU A 9 -5.788 -4.984 -11.388 1.00 0.88 H new ATOM 0 HD11 LEU A 9 -6.166 -5.638 -9.006 1.00 0.95 H new ATOM 0 HD12 LEU A 9 -5.069 -4.246 -9.166 1.00 0.95 H new ATOM 0 HD13 LEU A 9 -6.761 -3.993 -8.675 1.00 0.95 H new ATOM 0 HD21 LEU A 9 -7.881 -6.095 -10.627 1.00 1.16 H new ATOM 0 HD22 LEU A 9 -8.631 -4.495 -10.422 1.00 1.16 H new ATOM 0 HD23 LEU A 9 -8.135 -5.045 -12.040 1.00 1.16 H new ATOM 162 N GLU A 10 -7.818 -0.112 -11.768 1.00 0.70 N ATOM 163 CA GLU A 10 -7.796 1.229 -12.336 1.00 0.71 C ATOM 164 C GLU A 10 -7.874 2.285 -11.238 1.00 0.64 C ATOM 165 O GLU A 10 -7.130 3.261 -11.286 1.00 0.66 O ATOM 166 CB GLU A 10 -8.947 1.410 -13.337 1.00 0.79 C ATOM 167 CG GLU A 10 -8.409 1.388 -14.769 1.00 1.20 C ATOM 168 CD GLU A 10 -9.492 1.796 -15.763 1.00 1.67 C ATOM 169 OE1 GLU A 10 -10.254 0.898 -16.180 1.00 2.61 O ATOM 170 OE2 GLU A 10 -9.538 3.008 -16.080 1.00 2.39 O ATOM 0 H GLU A 10 -8.601 -0.686 -12.082 1.00 0.70 H new ATOM 0 HA GLU A 10 -6.852 1.357 -12.866 1.00 0.71 H new ATOM 0 HB2 GLU A 10 -9.682 0.616 -13.205 1.00 0.79 H new ATOM 0 HB3 GLU A 10 -9.459 2.353 -13.147 1.00 0.79 H new ATOM 0 HG2 GLU A 10 -7.559 2.065 -14.853 1.00 1.20 H new ATOM 0 HG3 GLU A 10 -8.046 0.389 -15.010 1.00 1.20 H new ATOM 177 N GLU A 11 -8.743 2.088 -10.244 1.00 0.62 N ATOM 178 CA GLU A 11 -8.902 3.032 -9.152 1.00 0.59 C ATOM 179 C GLU A 11 -7.582 3.170 -8.403 1.00 0.49 C ATOM 180 O GLU A 11 -7.100 4.278 -8.201 1.00 0.51 O ATOM 181 CB GLU A 11 -10.016 2.565 -8.206 1.00 0.62 C ATOM 182 CG GLU A 11 -10.338 3.617 -7.141 1.00 1.05 C ATOM 183 CD GLU A 11 -11.294 4.695 -7.656 1.00 1.24 C ATOM 184 OE1 GLU A 11 -11.031 5.218 -8.762 1.00 1.40 O ATOM 185 OE2 GLU A 11 -12.307 4.939 -6.961 1.00 2.71 O ATOM 0 H GLU A 11 -9.351 1.271 -10.180 1.00 0.62 H new ATOM 0 HA GLU A 11 -9.183 4.006 -9.553 1.00 0.59 H new ATOM 0 HB2 GLU A 11 -10.914 2.346 -8.783 1.00 0.62 H new ATOM 0 HB3 GLU A 11 -9.715 1.637 -7.720 1.00 0.62 H new ATOM 0 HG2 GLU A 11 -10.780 3.128 -6.273 1.00 1.05 H new ATOM 0 HG3 GLU A 11 -9.413 4.086 -6.806 1.00 1.05 H new ATOM 192 N ILE A 12 -6.953 2.057 -8.007 1.00 0.46 N ATOM 193 CA ILE A 12 -5.683 2.120 -7.296 1.00 0.41 C ATOM 194 C ILE A 12 -4.649 2.920 -8.093 1.00 0.45 C ATOM 195 O ILE A 12 -3.912 3.732 -7.534 1.00 0.51 O ATOM 196 CB ILE A 12 -5.210 0.690 -7.014 1.00 0.43 C ATOM 197 CG1 ILE A 12 -6.133 0.033 -5.986 1.00 0.39 C ATOM 198 CG2 ILE A 12 -3.793 0.665 -6.451 1.00 0.55 C ATOM 199 CD1 ILE A 12 -6.685 -1.303 -6.490 1.00 0.67 C ATOM 0 H ILE A 12 -7.304 1.113 -8.168 1.00 0.46 H new ATOM 0 HA ILE A 12 -5.812 2.642 -6.348 1.00 0.41 H new ATOM 0 HB ILE A 12 -5.229 0.151 -7.961 1.00 0.43 H new ATOM 0 HG12 ILE A 12 -5.587 -0.127 -5.057 1.00 0.39 H new ATOM 0 HG13 ILE A 12 -6.960 0.705 -5.758 1.00 0.39 H new ATOM 0 HG21 ILE A 12 -3.494 -0.366 -6.264 1.00 0.55 H new ATOM 0 HG22 ILE A 12 -3.108 1.117 -7.169 1.00 0.55 H new ATOM 0 HG23 ILE A 12 -3.763 1.226 -5.517 1.00 0.55 H new ATOM 0 HD11 ILE A 12 -7.336 -1.737 -5.731 1.00 0.67 H new ATOM 0 HD12 ILE A 12 -7.254 -1.140 -7.405 1.00 0.67 H new ATOM 0 HD13 ILE A 12 -5.859 -1.985 -6.693 1.00 0.67 H new ATOM 211 N LYS A 13 -4.632 2.745 -9.414 1.00 0.48 N ATOM 212 CA LYS A 13 -3.707 3.433 -10.317 1.00 0.53 C ATOM 213 C LYS A 13 -4.121 4.894 -10.579 1.00 0.59 C ATOM 214 O LYS A 13 -3.640 5.509 -11.531 1.00 1.01 O ATOM 215 CB LYS A 13 -3.595 2.600 -11.604 1.00 0.64 C ATOM 216 CG LYS A 13 -2.986 1.215 -11.299 1.00 0.94 C ATOM 217 CD LYS A 13 -3.433 0.136 -12.293 1.00 0.95 C ATOM 218 CE LYS A 13 -2.474 -0.001 -13.477 1.00 1.33 C ATOM 219 NZ LYS A 13 -1.530 -1.124 -13.282 1.00 2.22 N ATOM 0 H LYS A 13 -5.270 2.111 -9.895 1.00 0.48 H new ATOM 0 HA LYS A 13 -2.724 3.509 -9.853 1.00 0.53 H new ATOM 0 HB2 LYS A 13 -4.581 2.480 -12.053 1.00 0.64 H new ATOM 0 HB3 LYS A 13 -2.975 3.124 -12.331 1.00 0.64 H new ATOM 0 HG2 LYS A 13 -1.899 1.290 -11.316 1.00 0.94 H new ATOM 0 HG3 LYS A 13 -3.269 0.913 -10.291 1.00 0.94 H new ATOM 0 HD2 LYS A 13 -3.507 -0.821 -11.777 1.00 0.95 H new ATOM 0 HD3 LYS A 13 -4.430 0.377 -12.663 1.00 0.95 H new ATOM 0 HE2 LYS A 13 -3.044 -0.158 -14.392 1.00 1.33 H new ATOM 0 HE3 LYS A 13 -1.916 0.927 -13.604 1.00 1.33 H new ATOM 0 HZ1 LYS A 13 -0.894 -1.189 -14.102 1.00 2.22 H new ATOM 0 HZ2 LYS A 13 -0.969 -0.961 -12.421 1.00 2.22 H new ATOM 0 HZ3 LYS A 13 -2.062 -2.012 -13.185 1.00 2.22 H new ATOM 233 N LYS A 14 -5.029 5.453 -9.773 1.00 0.50 N ATOM 234 CA LYS A 14 -5.479 6.843 -9.794 1.00 0.57 C ATOM 235 C LYS A 14 -5.293 7.496 -8.414 1.00 0.71 C ATOM 236 O LYS A 14 -5.775 8.603 -8.197 1.00 1.09 O ATOM 237 CB LYS A 14 -6.947 6.934 -10.276 1.00 0.66 C ATOM 238 CG LYS A 14 -7.063 7.234 -11.777 1.00 1.35 C ATOM 239 CD LYS A 14 -6.868 5.988 -12.646 1.00 3.04 C ATOM 240 CE LYS A 14 -6.451 6.361 -14.070 1.00 4.35 C ATOM 241 NZ LYS A 14 -7.547 7.008 -14.821 1.00 4.67 N ATOM 0 H LYS A 14 -5.496 4.912 -9.045 1.00 0.50 H new ATOM 0 HA LYS A 14 -4.864 7.396 -10.504 1.00 0.57 H new ATOM 0 HB2 LYS A 14 -7.455 5.995 -10.058 1.00 0.66 H new ATOM 0 HB3 LYS A 14 -7.462 7.713 -9.714 1.00 0.66 H new ATOM 0 HG2 LYS A 14 -8.043 7.665 -11.982 1.00 1.35 H new ATOM 0 HG3 LYS A 14 -6.321 7.983 -12.052 1.00 1.35 H new ATOM 0 HD2 LYS A 14 -6.109 5.346 -12.199 1.00 3.04 H new ATOM 0 HD3 LYS A 14 -7.794 5.414 -12.675 1.00 3.04 H new ATOM 0 HE2 LYS A 14 -5.593 7.033 -14.032 1.00 4.35 H new ATOM 0 HE3 LYS A 14 -6.130 5.464 -14.600 1.00 4.35 H new ATOM 0 HZ1 LYS A 14 -7.219 7.243 -15.780 1.00 4.67 H new ATOM 0 HZ2 LYS A 14 -8.357 6.359 -14.881 1.00 4.67 H new ATOM 0 HZ3 LYS A 14 -7.837 7.878 -14.331 1.00 4.67 H new ATOM 255 N HIS A 15 -4.574 6.860 -7.481 1.00 0.58 N ATOM 256 CA HIS A 15 -4.345 7.413 -6.144 1.00 0.85 C ATOM 257 C HIS A 15 -2.857 7.388 -5.808 1.00 1.18 C ATOM 258 O HIS A 15 -2.445 6.976 -4.725 1.00 2.66 O ATOM 259 CB HIS A 15 -5.182 6.657 -5.121 1.00 1.14 C ATOM 260 CG HIS A 15 -6.661 6.851 -5.322 1.00 1.12 C ATOM 261 ND1 HIS A 15 -7.539 5.899 -5.752 1.00 1.37 N flip ATOM 262 CD2 HIS A 15 -7.372 8.015 -5.118 1.00 1.15 C flip ATOM 263 CE1 HIS A 15 -8.808 6.478 -5.790 1.00 1.52 C flip ATOM 264 NE2 HIS A 15 -8.659 7.752 -5.410 1.00 1.35 N flip ATOM 0 H HIS A 15 -4.137 5.951 -7.632 1.00 0.58 H new ATOM 0 HA HIS A 15 -4.660 8.456 -6.120 1.00 0.85 H new ATOM 0 HB2 HIS A 15 -4.948 5.594 -5.180 1.00 1.14 H new ATOM 0 HB3 HIS A 15 -4.909 6.988 -4.119 1.00 1.14 H new ATOM 0 HD1 HIS A 15 -7.309 4.937 -6.001 1.00 1.37 H new ATOM 0 HD2 HIS A 15 -6.971 8.961 -4.786 1.00 1.15 H new ATOM 0 HE1 HIS A 15 -9.731 5.992 -6.071 1.00 1.52 H new ATOM 272 N ASN A 16 -2.063 7.840 -6.774 1.00 0.95 N ATOM 273 CA ASN A 16 -0.611 7.967 -6.722 1.00 0.97 C ATOM 274 C ASN A 16 -0.200 9.431 -6.943 1.00 1.17 C ATOM 275 O ASN A 16 0.308 9.796 -8.004 1.00 1.86 O ATOM 276 CB ASN A 16 0.019 7.002 -7.743 1.00 0.93 C ATOM 277 CG ASN A 16 -0.716 6.984 -9.082 1.00 1.50 C ATOM 278 OD1 ASN A 16 -1.538 6.109 -9.320 1.00 3.05 O ATOM 279 ND2 ASN A 16 -0.490 7.962 -9.945 1.00 2.10 N ATOM 0 H ASN A 16 -2.441 8.147 -7.670 1.00 0.95 H new ATOM 0 HA ASN A 16 -0.238 7.688 -5.737 1.00 0.97 H new ATOM 0 HB2 ASN A 16 1.058 7.286 -7.909 1.00 0.93 H new ATOM 0 HB3 ASN A 16 0.027 5.995 -7.326 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -1.005 7.995 -10.825 1.00 2.10 H new ATOM 0 HD22 ASN A 16 0.199 8.683 -9.730 1.00 2.10 H new ATOM 286 N HIS A 17 -0.413 10.279 -5.935 1.00 0.76 N ATOM 287 CA HIS A 17 -0.153 11.714 -5.952 1.00 1.01 C ATOM 288 C HIS A 17 0.436 12.147 -4.607 1.00 1.03 C ATOM 289 O HIS A 17 0.478 11.368 -3.662 1.00 1.92 O ATOM 290 CB HIS A 17 -1.464 12.463 -6.215 1.00 1.22 C ATOM 291 CG HIS A 17 -2.181 11.972 -7.443 1.00 1.29 C ATOM 292 ND1 HIS A 17 -1.849 12.267 -8.746 1.00 2.43 N ATOM 293 CD2 HIS A 17 -3.214 11.073 -7.466 1.00 1.30 C ATOM 294 CE1 HIS A 17 -2.670 11.554 -9.537 1.00 3.07 C ATOM 295 NE2 HIS A 17 -3.510 10.810 -8.804 1.00 2.26 N ATOM 0 H HIS A 17 -0.791 9.964 -5.041 1.00 0.76 H new ATOM 0 HA HIS A 17 0.561 11.947 -6.742 1.00 1.01 H new ATOM 0 HB2 HIS A 17 -2.119 12.355 -5.350 1.00 1.22 H new ATOM 0 HB3 HIS A 17 -1.253 13.527 -6.324 1.00 1.22 H new ATOM 0 HD2 HIS A 17 -3.709 10.646 -6.606 1.00 1.30 H new ATOM 0 HE1 HIS A 17 -2.655 11.578 -10.617 1.00 3.07 H new ATOM 0 HE2 HIS A 17 -4.226 10.175 -9.156 1.00 2.26 H new ATOM 303 N SER A 18 0.831 13.415 -4.468 1.00 1.32 N ATOM 304 CA SER A 18 1.459 13.900 -3.238 1.00 1.33 C ATOM 305 C SER A 18 0.536 13.799 -2.009 1.00 1.12 C ATOM 306 O SER A 18 1.012 13.878 -0.881 1.00 1.85 O ATOM 307 CB SER A 18 1.929 15.345 -3.468 1.00 1.62 C ATOM 308 OG SER A 18 2.959 15.726 -2.584 1.00 2.17 O ATOM 0 H SER A 18 0.727 14.125 -5.193 1.00 1.32 H new ATOM 0 HA SER A 18 2.311 13.259 -3.011 1.00 1.33 H new ATOM 0 HB2 SER A 18 2.279 15.451 -4.495 1.00 1.62 H new ATOM 0 HB3 SER A 18 1.083 16.022 -3.348 1.00 1.62 H new ATOM 0 HG SER A 18 3.225 16.651 -2.770 1.00 2.17 H new ATOM 314 N LYS A 19 -0.775 13.602 -2.201 1.00 1.00 N ATOM 315 CA LYS A 19 -1.754 13.536 -1.123 1.00 0.98 C ATOM 316 C LYS A 19 -2.474 12.181 -1.041 1.00 0.99 C ATOM 317 O LYS A 19 -3.388 12.050 -0.231 1.00 1.46 O ATOM 318 CB LYS A 19 -2.748 14.697 -1.289 1.00 1.34 C ATOM 319 CG LYS A 19 -2.377 15.922 -0.434 1.00 2.52 C ATOM 320 CD LYS A 19 -3.646 16.628 0.055 1.00 2.99 C ATOM 321 CE LYS A 19 -4.294 15.784 1.163 1.00 4.24 C ATOM 322 NZ LYS A 19 -5.688 16.192 1.436 1.00 5.43 N ATOM 0 H LYS A 19 -1.186 13.483 -3.127 1.00 1.00 H new ATOM 0 HA LYS A 19 -1.225 13.633 -0.175 1.00 0.98 H new ATOM 0 HB2 LYS A 19 -2.787 14.990 -2.338 1.00 1.34 H new ATOM 0 HB3 LYS A 19 -3.747 14.357 -1.016 1.00 1.34 H new ATOM 0 HG2 LYS A 19 -1.774 15.611 0.419 1.00 2.52 H new ATOM 0 HG3 LYS A 19 -1.770 16.613 -1.019 1.00 2.52 H new ATOM 0 HD2 LYS A 19 -3.402 17.621 0.432 1.00 2.99 H new ATOM 0 HD3 LYS A 19 -4.344 16.763 -0.772 1.00 2.99 H new ATOM 0 HE2 LYS A 19 -4.275 14.733 0.874 1.00 4.24 H new ATOM 0 HE3 LYS A 19 -3.706 15.874 2.076 1.00 4.24 H new ATOM 0 HZ1 LYS A 19 -6.083 15.595 2.190 1.00 5.43 H new ATOM 0 HZ2 LYS A 19 -5.706 17.187 1.737 1.00 5.43 H new ATOM 0 HZ3 LYS A 19 -6.257 16.082 0.573 1.00 5.43 H new ATOM 336 N SER A 20 -2.087 11.199 -1.857 1.00 0.82 N ATOM 337 CA SER A 20 -2.598 9.834 -1.795 1.00 0.86 C ATOM 338 C SER A 20 -1.475 8.923 -2.259 1.00 1.00 C ATOM 339 O SER A 20 -1.055 9.036 -3.400 1.00 1.91 O ATOM 340 CB SER A 20 -3.780 9.646 -2.752 1.00 0.98 C ATOM 341 OG SER A 20 -4.952 10.310 -2.327 1.00 1.40 O ATOM 0 H SER A 20 -1.395 11.336 -2.594 1.00 0.82 H new ATOM 0 HA SER A 20 -2.930 9.612 -0.781 1.00 0.86 H new ATOM 0 HB2 SER A 20 -3.501 10.012 -3.740 1.00 0.98 H new ATOM 0 HB3 SER A 20 -3.990 8.581 -2.854 1.00 0.98 H new ATOM 0 HG SER A 20 -4.740 10.895 -1.570 1.00 1.40 H new ATOM 347 N THR A 21 -0.991 8.017 -1.416 1.00 0.46 N ATOM 348 CA THR A 21 0.018 7.058 -1.814 1.00 0.39 C ATOM 349 C THR A 21 -0.570 5.698 -1.510 1.00 0.37 C ATOM 350 O THR A 21 -0.249 5.067 -0.505 1.00 0.63 O ATOM 351 CB THR A 21 1.340 7.378 -1.115 1.00 0.45 C ATOM 352 OG1 THR A 21 1.871 8.526 -1.739 1.00 0.65 O ATOM 353 CG2 THR A 21 2.354 6.242 -1.192 1.00 0.42 C ATOM 0 H THR A 21 -1.289 7.932 -0.444 1.00 0.46 H new ATOM 0 HA THR A 21 0.269 7.089 -2.874 1.00 0.39 H new ATOM 0 HB THR A 21 1.142 7.535 -0.055 1.00 0.45 H new ATOM 0 HG1 THR A 21 2.850 8.500 -1.693 1.00 0.65 H new ATOM 0 HG21 THR A 21 3.269 6.535 -0.677 1.00 0.42 H new ATOM 0 HG22 THR A 21 1.940 5.352 -0.718 1.00 0.42 H new ATOM 0 HG23 THR A 21 2.579 6.026 -2.236 1.00 0.42 H new ATOM 361 N TRP A 22 -1.500 5.273 -2.361 1.00 0.31 N ATOM 362 CA TRP A 22 -1.997 3.921 -2.261 1.00 0.32 C ATOM 363 C TRP A 22 -0.962 2.997 -2.861 1.00 0.35 C ATOM 364 O TRP A 22 -0.049 3.454 -3.544 1.00 0.45 O ATOM 365 CB TRP A 22 -3.314 3.772 -3.011 1.00 0.37 C ATOM 366 CG TRP A 22 -4.476 4.474 -2.399 1.00 0.38 C ATOM 367 CD1 TRP A 22 -4.432 5.406 -1.426 1.00 0.48 C ATOM 368 CD2 TRP A 22 -5.881 4.298 -2.713 1.00 0.38 C ATOM 369 NE1 TRP A 22 -5.709 5.822 -1.117 1.00 0.51 N ATOM 370 CE2 TRP A 22 -6.643 5.220 -1.938 1.00 0.49 C ATOM 371 CE3 TRP A 22 -6.575 3.454 -3.599 1.00 0.37 C ATOM 372 CZ2 TRP A 22 -8.029 5.354 -2.102 1.00 0.58 C ATOM 373 CZ3 TRP A 22 -7.962 3.570 -3.768 1.00 0.45 C ATOM 374 CH2 TRP A 22 -8.681 4.545 -3.050 1.00 0.56 C ATOM 0 H TRP A 22 -1.911 5.835 -3.107 1.00 0.31 H new ATOM 0 HA TRP A 22 -2.176 3.673 -1.215 1.00 0.32 H new ATOM 0 HB2 TRP A 22 -3.179 4.144 -4.027 1.00 0.37 H new ATOM 0 HB3 TRP A 22 -3.551 2.711 -3.089 1.00 0.37 H new ATOM 0 HD1 TRP A 22 -3.530 5.772 -0.958 1.00 0.48 H new ATOM 0 HE1 TRP A 22 -5.935 6.488 -0.378 1.00 0.51 H new ATOM 0 HE3 TRP A 22 -6.032 2.706 -4.157 1.00 0.37 H new ATOM 0 HZ2 TRP A 22 -8.586 6.066 -1.511 1.00 0.58 H new ATOM 0 HZ3 TRP A 22 -8.479 2.911 -4.449 1.00 0.45 H new ATOM 0 HH2 TRP A 22 -9.739 4.672 -3.228 1.00 0.56 H new ATOM 385 N LEU A 23 -1.140 1.699 -2.657 1.00 0.35 N ATOM 386 CA LEU A 23 -0.358 0.667 -3.304 1.00 0.46 C ATOM 387 C LEU A 23 -1.020 -0.673 -3.008 1.00 0.46 C ATOM 388 O LEU A 23 -1.980 -0.751 -2.240 1.00 0.48 O ATOM 389 CB LEU A 23 1.108 0.741 -2.847 1.00 0.55 C ATOM 390 CG LEU A 23 1.311 0.799 -1.324 1.00 0.55 C ATOM 391 CD1 LEU A 23 1.326 -0.604 -0.742 1.00 0.77 C ATOM 392 CD2 LEU A 23 2.670 1.439 -1.037 1.00 0.69 C ATOM 0 H LEU A 23 -1.849 1.331 -2.022 1.00 0.35 H new ATOM 0 HA LEU A 23 -0.334 0.803 -4.385 1.00 0.46 H new ATOM 0 HB2 LEU A 23 1.639 -0.128 -3.236 1.00 0.55 H new ATOM 0 HB3 LEU A 23 1.568 1.622 -3.294 1.00 0.55 H new ATOM 0 HG LEU A 23 0.499 1.374 -0.879 1.00 0.55 H new ATOM 0 HD11 LEU A 23 1.470 -0.549 0.337 1.00 0.77 H new ATOM 0 HD12 LEU A 23 0.378 -1.097 -0.956 1.00 0.77 H new ATOM 0 HD13 LEU A 23 2.141 -1.174 -1.188 1.00 0.77 H new ATOM 0 HD21 LEU A 23 2.829 1.487 0.040 1.00 0.69 H new ATOM 0 HD22 LEU A 23 3.458 0.840 -1.494 1.00 0.69 H new ATOM 0 HD23 LEU A 23 2.693 2.446 -1.453 1.00 0.69 H new ATOM 404 N ILE A 24 -0.501 -1.731 -3.619 1.00 0.48 N ATOM 405 CA ILE A 24 -1.007 -3.077 -3.491 1.00 0.49 C ATOM 406 C ILE A 24 0.057 -3.801 -2.668 1.00 0.51 C ATOM 407 O ILE A 24 1.075 -4.236 -3.205 1.00 0.49 O ATOM 408 CB ILE A 24 -1.166 -3.720 -4.888 1.00 0.52 C ATOM 409 CG1 ILE A 24 -2.139 -2.904 -5.758 1.00 0.55 C ATOM 410 CG2 ILE A 24 -1.661 -5.176 -4.791 1.00 0.61 C ATOM 411 CD1 ILE A 24 -2.155 -3.357 -7.222 1.00 1.96 C ATOM 0 H ILE A 24 0.309 -1.665 -4.235 1.00 0.48 H new ATOM 0 HA ILE A 24 -1.989 -3.121 -3.019 1.00 0.49 H new ATOM 0 HB ILE A 24 -0.180 -3.721 -5.353 1.00 0.52 H new ATOM 0 HG12 ILE A 24 -3.145 -2.988 -5.346 1.00 0.55 H new ATOM 0 HG13 ILE A 24 -1.863 -1.851 -5.712 1.00 0.55 H new ATOM 0 HG21 ILE A 24 -1.761 -5.594 -5.793 1.00 0.61 H new ATOM 0 HG22 ILE A 24 -0.944 -5.767 -4.221 1.00 0.61 H new ATOM 0 HG23 ILE A 24 -2.629 -5.199 -4.291 1.00 0.61 H new ATOM 0 HD11 ILE A 24 -2.860 -2.745 -7.785 1.00 1.96 H new ATOM 0 HD12 ILE A 24 -1.158 -3.247 -7.648 1.00 1.96 H new ATOM 0 HD13 ILE A 24 -2.459 -4.402 -7.276 1.00 1.96 H new ATOM 423 N LEU A 25 -0.131 -3.902 -1.354 1.00 0.65 N ATOM 424 CA LEU A 25 0.574 -4.921 -0.601 1.00 0.60 C ATOM 425 C LEU A 25 -0.319 -6.147 -0.586 1.00 0.84 C ATOM 426 O LEU A 25 -1.510 -6.036 -0.309 1.00 1.68 O ATOM 427 CB LEU A 25 0.901 -4.430 0.815 1.00 0.56 C ATOM 428 CG LEU A 25 2.154 -3.561 0.835 1.00 0.50 C ATOM 429 CD1 LEU A 25 2.331 -2.894 2.184 1.00 0.71 C ATOM 430 CD2 LEU A 25 3.408 -4.349 0.533 1.00 0.58 C ATOM 0 H LEU A 25 -0.750 -3.305 -0.805 1.00 0.65 H new ATOM 0 HA LEU A 25 1.533 -5.160 -1.061 1.00 0.60 H new ATOM 0 HB2 LEU A 25 0.058 -3.862 1.207 1.00 0.56 H new ATOM 0 HB3 LEU A 25 1.042 -5.287 1.474 1.00 0.56 H new ATOM 0 HG LEU A 25 2.010 -2.812 0.056 1.00 0.50 H new ATOM 0 HD11 LEU A 25 3.232 -2.280 2.171 1.00 0.71 H new ATOM 0 HD12 LEU A 25 1.466 -2.265 2.395 1.00 0.71 H new ATOM 0 HD13 LEU A 25 2.422 -3.656 2.958 1.00 0.71 H new ATOM 0 HD21 LEU A 25 4.271 -3.684 0.560 1.00 0.58 H new ATOM 0 HD22 LEU A 25 3.532 -5.135 1.278 1.00 0.58 H new ATOM 0 HD23 LEU A 25 3.326 -4.798 -0.457 1.00 0.58 H new ATOM 442 N HIS A 26 0.274 -7.300 -0.894 1.00 0.62 N ATOM 443 CA HIS A 26 -0.308 -8.630 -0.862 1.00 0.73 C ATOM 444 C HIS A 26 -1.773 -8.627 -1.301 1.00 0.76 C ATOM 445 O HIS A 26 -2.665 -8.825 -0.478 1.00 1.22 O ATOM 446 CB HIS A 26 -0.134 -9.243 0.534 1.00 0.81 C ATOM 447 CG HIS A 26 1.272 -9.211 1.083 1.00 1.28 C ATOM 448 ND1 HIS A 26 2.207 -10.221 1.010 1.00 1.98 N ATOM 449 CD2 HIS A 26 1.808 -8.210 1.850 1.00 1.51 C ATOM 450 CE1 HIS A 26 3.271 -9.837 1.738 1.00 2.49 C ATOM 451 NE2 HIS A 26 3.079 -8.614 2.256 1.00 2.23 N ATOM 0 H HIS A 26 1.248 -7.324 -1.195 1.00 0.62 H new ATOM 0 HA HIS A 26 0.224 -9.252 -1.582 1.00 0.73 H new ATOM 0 HB2 HIS A 26 -0.789 -8.717 1.228 1.00 0.81 H new ATOM 0 HB3 HIS A 26 -0.470 -10.279 0.502 1.00 0.81 H new ATOM 0 HD2 HIS A 26 1.330 -7.273 2.097 1.00 1.51 H new ATOM 0 HE1 HIS A 26 4.160 -10.433 1.886 1.00 2.49 H new ATOM 0 HE2 HIS A 26 3.733 -8.085 2.832 1.00 2.23 H new ATOM 459 N HIS A 27 -2.004 -8.466 -2.610 1.00 0.89 N ATOM 460 CA HIS A 27 -3.317 -8.348 -3.248 1.00 1.01 C ATOM 461 C HIS A 27 -4.413 -7.721 -2.369 1.00 0.84 C ATOM 462 O HIS A 27 -5.557 -8.176 -2.341 1.00 1.00 O ATOM 463 CB HIS A 27 -3.714 -9.738 -3.768 1.00 1.35 C ATOM 464 CG HIS A 27 -3.599 -10.845 -2.741 1.00 1.42 C ATOM 465 ND1 HIS A 27 -2.546 -11.725 -2.621 1.00 2.42 N ATOM 466 CD2 HIS A 27 -4.482 -11.114 -1.730 1.00 2.43 C ATOM 467 CE1 HIS A 27 -2.793 -12.505 -1.553 1.00 2.64 C ATOM 468 NE2 HIS A 27 -3.965 -12.179 -0.984 1.00 2.90 N ATOM 0 H HIS A 27 -1.241 -8.412 -3.285 1.00 0.89 H new ATOM 0 HA HIS A 27 -3.226 -7.638 -4.070 1.00 1.01 H new ATOM 0 HB2 HIS A 27 -4.742 -9.698 -4.128 1.00 1.35 H new ATOM 0 HB3 HIS A 27 -3.086 -9.986 -4.624 1.00 1.35 H new ATOM 0 HD2 HIS A 27 -5.411 -10.597 -1.542 1.00 2.43 H new ATOM 0 HE1 HIS A 27 -2.137 -13.288 -1.201 1.00 2.64 H new ATOM 0 HE2 HIS A 27 -4.393 -12.620 -0.170 1.00 2.90 H new ATOM 476 N LYS A 28 -4.082 -6.609 -1.713 1.00 0.64 N ATOM 477 CA LYS A 28 -5.019 -5.738 -1.018 1.00 0.61 C ATOM 478 C LYS A 28 -4.661 -4.301 -1.362 1.00 0.53 C ATOM 479 O LYS A 28 -3.723 -4.084 -2.118 1.00 0.72 O ATOM 480 CB LYS A 28 -4.933 -5.993 0.490 1.00 0.65 C ATOM 481 CG LYS A 28 -5.993 -6.985 0.967 1.00 0.96 C ATOM 482 CD LYS A 28 -5.414 -8.370 1.227 1.00 1.44 C ATOM 483 CE LYS A 28 -6.545 -9.206 1.819 1.00 1.96 C ATOM 484 NZ LYS A 28 -6.036 -10.361 2.580 1.00 2.38 N ATOM 0 H LYS A 28 -3.118 -6.281 -1.651 1.00 0.64 H new ATOM 0 HA LYS A 28 -6.046 -5.936 -1.326 1.00 0.61 H new ATOM 0 HB2 LYS A 28 -3.942 -6.375 0.737 1.00 0.65 H new ATOM 0 HB3 LYS A 28 -5.053 -5.050 1.024 1.00 0.65 H new ATOM 0 HG2 LYS A 28 -6.454 -6.609 1.880 1.00 0.96 H new ATOM 0 HG3 LYS A 28 -6.782 -7.058 0.218 1.00 0.96 H new ATOM 0 HD2 LYS A 28 -5.044 -8.816 0.304 1.00 1.44 H new ATOM 0 HD3 LYS A 28 -4.570 -8.315 1.915 1.00 1.44 H new ATOM 0 HE2 LYS A 28 -7.154 -8.581 2.472 1.00 1.96 H new ATOM 0 HE3 LYS A 28 -7.194 -9.557 1.017 1.00 1.96 H new ATOM 0 HZ1 LYS A 28 -6.836 -10.903 2.965 1.00 2.38 H new ATOM 0 HZ2 LYS A 28 -5.476 -10.971 1.951 1.00 2.38 H new ATOM 0 HZ3 LYS A 28 -5.437 -10.025 3.361 1.00 2.38 H new ATOM 498 N VAL A 29 -5.389 -3.318 -0.829 1.00 0.37 N ATOM 499 CA VAL A 29 -5.175 -1.921 -1.122 1.00 0.32 C ATOM 500 C VAL A 29 -4.855 -1.231 0.195 1.00 0.31 C ATOM 501 O VAL A 29 -5.674 -1.210 1.118 1.00 0.33 O ATOM 502 CB VAL A 29 -6.458 -1.380 -1.743 1.00 0.29 C ATOM 503 CG1 VAL A 29 -6.571 0.125 -1.631 1.00 0.63 C ATOM 504 CG2 VAL A 29 -6.725 -1.815 -3.164 1.00 0.54 C ATOM 0 H VAL A 29 -6.152 -3.485 -0.173 1.00 0.37 H new ATOM 0 HA VAL A 29 -4.354 -1.753 -1.819 1.00 0.32 H new ATOM 0 HB VAL A 29 -7.236 -1.844 -1.137 1.00 0.29 H new ATOM 0 HG11 VAL A 29 -7.503 0.455 -2.089 1.00 0.63 H new ATOM 0 HG12 VAL A 29 -6.562 0.413 -0.580 1.00 0.63 H new ATOM 0 HG13 VAL A 29 -5.730 0.592 -2.143 1.00 0.63 H new ATOM 0 HG21 VAL A 29 -7.661 -1.375 -3.509 1.00 0.54 H new ATOM 0 HG22 VAL A 29 -5.909 -1.483 -3.806 1.00 0.54 H new ATOM 0 HG23 VAL A 29 -6.799 -2.902 -3.204 1.00 0.54 H new ATOM 514 N TYR A 30 -3.662 -0.657 0.279 1.00 0.34 N ATOM 515 CA TYR A 30 -3.172 0.037 1.435 1.00 0.35 C ATOM 516 C TYR A 30 -2.969 1.497 1.061 1.00 0.35 C ATOM 517 O TYR A 30 -2.735 1.792 -0.110 1.00 0.44 O ATOM 518 CB TYR A 30 -1.867 -0.647 1.808 1.00 0.41 C ATOM 519 CG TYR A 30 -2.061 -1.988 2.489 1.00 0.42 C ATOM 520 CD1 TYR A 30 -2.254 -3.160 1.734 1.00 2.00 C ATOM 521 CD2 TYR A 30 -2.052 -2.060 3.890 1.00 1.69 C ATOM 522 CE1 TYR A 30 -2.331 -4.410 2.375 1.00 2.05 C ATOM 523 CE2 TYR A 30 -2.188 -3.301 4.531 1.00 1.67 C ATOM 524 CZ TYR A 30 -2.290 -4.487 3.783 1.00 0.62 C ATOM 525 OH TYR A 30 -2.363 -5.684 4.427 1.00 0.76 O ATOM 0 H TYR A 30 -2.994 -0.669 -0.491 1.00 0.34 H new ATOM 0 HA TYR A 30 -3.856 0.009 2.283 1.00 0.35 H new ATOM 0 HB2 TYR A 30 -1.270 -0.789 0.907 1.00 0.41 H new ATOM 0 HB3 TYR A 30 -1.298 0.008 2.468 1.00 0.41 H new ATOM 0 HD1 TYR A 30 -2.343 -3.100 0.659 1.00 2.00 H new ATOM 0 HD2 TYR A 30 -1.940 -1.160 4.476 1.00 1.69 H new ATOM 0 HE1 TYR A 30 -2.422 -5.312 1.788 1.00 2.05 H new ATOM 0 HE2 TYR A 30 -2.215 -3.345 5.610 1.00 1.67 H new ATOM 0 HH TYR A 30 -2.318 -5.538 5.395 1.00 0.76 H new ATOM 535 N ASP A 31 -3.021 2.394 2.047 1.00 0.33 N ATOM 536 CA ASP A 31 -2.811 3.820 1.866 1.00 0.35 C ATOM 537 C ASP A 31 -1.779 4.268 2.873 1.00 0.39 C ATOM 538 O ASP A 31 -2.029 4.263 4.077 1.00 0.52 O ATOM 539 CB ASP A 31 -4.096 4.617 2.069 1.00 0.44 C ATOM 540 CG ASP A 31 -3.923 6.065 1.604 1.00 0.60 C ATOM 541 OD1 ASP A 31 -2.766 6.458 1.317 1.00 1.95 O ATOM 542 OD2 ASP A 31 -4.959 6.748 1.445 1.00 1.59 O ATOM 0 H ASP A 31 -3.215 2.137 3.015 1.00 0.33 H new ATOM 0 HA ASP A 31 -2.476 4.000 0.844 1.00 0.35 H new ATOM 0 HB2 ASP A 31 -4.910 4.148 1.516 1.00 0.44 H new ATOM 0 HB3 ASP A 31 -4.376 4.601 3.122 1.00 0.44 H new ATOM 547 N LEU A 32 -0.589 4.594 2.384 1.00 0.39 N ATOM 548 CA LEU A 32 0.514 4.988 3.230 1.00 0.49 C ATOM 549 C LEU A 32 0.723 6.493 3.164 1.00 0.39 C ATOM 550 O LEU A 32 1.710 6.969 3.707 1.00 0.44 O ATOM 551 CB LEU A 32 1.790 4.239 2.832 1.00 0.71 C ATOM 552 CG LEU A 32 1.597 2.731 2.615 1.00 0.41 C ATOM 553 CD1 LEU A 32 2.983 2.091 2.544 1.00 0.50 C ATOM 554 CD2 LEU A 32 0.824 2.045 3.742 1.00 0.64 C ATOM 0 H LEU A 32 -0.368 4.590 1.388 1.00 0.39 H new ATOM 0 HA LEU A 32 0.274 4.724 4.260 1.00 0.49 H new ATOM 0 HB2 LEU A 32 2.184 4.678 1.916 1.00 0.71 H new ATOM 0 HB3 LEU A 32 2.542 4.389 3.607 1.00 0.71 H new ATOM 0 HG LEU A 32 1.018 2.605 1.700 1.00 0.41 H new ATOM 0 HD11 LEU A 32 2.880 1.017 2.390 1.00 0.50 H new ATOM 0 HD12 LEU A 32 3.542 2.525 1.715 1.00 0.50 H new ATOM 0 HD13 LEU A 32 3.517 2.274 3.477 1.00 0.50 H new ATOM 0 HD21 LEU A 32 0.726 0.982 3.521 1.00 0.64 H new ATOM 0 HD22 LEU A 32 1.361 2.172 4.682 1.00 0.64 H new ATOM 0 HD23 LEU A 32 -0.167 2.491 3.827 1.00 0.64 H new ATOM 566 N THR A 33 -0.172 7.262 2.530 1.00 0.46 N ATOM 567 CA THR A 33 -0.016 8.713 2.426 1.00 0.46 C ATOM 568 C THR A 33 0.222 9.338 3.802 1.00 0.40 C ATOM 569 O THR A 33 1.168 10.095 3.998 1.00 0.49 O ATOM 570 CB THR A 33 -1.191 9.334 1.656 1.00 0.66 C ATOM 571 OG1 THR A 33 -0.702 10.154 0.612 1.00 1.39 O ATOM 572 CG2 THR A 33 -2.108 10.186 2.505 1.00 0.68 C ATOM 0 H THR A 33 -1.013 6.899 2.081 1.00 0.46 H new ATOM 0 HA THR A 33 0.876 8.936 1.841 1.00 0.46 H new ATOM 0 HB THR A 33 -1.769 8.488 1.284 1.00 0.66 H new ATOM 0 HG1 THR A 33 -0.733 11.093 0.891 1.00 1.39 H new ATOM 0 HG21 THR A 33 -2.910 10.586 1.885 1.00 0.68 H new ATOM 0 HG22 THR A 33 -2.535 9.578 3.303 1.00 0.68 H new ATOM 0 HG23 THR A 33 -1.541 11.009 2.940 1.00 0.68 H new ATOM 580 N LYS A 34 -0.611 8.988 4.786 1.00 0.41 N ATOM 581 CA LYS A 34 -0.544 9.582 6.117 1.00 0.42 C ATOM 582 C LYS A 34 0.616 8.993 6.924 1.00 0.36 C ATOM 583 O LYS A 34 0.842 9.396 8.057 1.00 0.48 O ATOM 584 CB LYS A 34 -1.903 9.399 6.819 1.00 0.62 C ATOM 585 CG LYS A 34 -2.429 10.704 7.433 1.00 1.23 C ATOM 586 CD LYS A 34 -1.711 11.056 8.739 1.00 1.28 C ATOM 587 CE LYS A 34 -2.344 12.287 9.388 1.00 2.17 C ATOM 588 NZ LYS A 34 -1.724 12.563 10.703 1.00 2.46 N ATOM 0 H LYS A 34 -1.346 8.288 4.680 1.00 0.41 H new ATOM 0 HA LYS A 34 -0.344 10.650 6.034 1.00 0.42 H new ATOM 0 HB2 LYS A 34 -2.631 9.020 6.101 1.00 0.62 H new ATOM 0 HB3 LYS A 34 -1.805 8.647 7.602 1.00 0.62 H new ATOM 0 HG2 LYS A 34 -2.301 11.518 6.719 1.00 1.23 H new ATOM 0 HG3 LYS A 34 -3.498 10.610 7.622 1.00 1.23 H new ATOM 0 HD2 LYS A 34 -1.760 10.211 9.426 1.00 1.28 H new ATOM 0 HD3 LYS A 34 -0.656 11.245 8.540 1.00 1.28 H new ATOM 0 HE2 LYS A 34 -2.223 13.151 8.735 1.00 2.17 H new ATOM 0 HE3 LYS A 34 -3.415 12.129 9.512 1.00 2.17 H new ATOM 0 HZ1 LYS A 34 -2.168 13.403 11.127 1.00 2.46 H new ATOM 0 HZ2 LYS A 34 -1.861 11.745 11.330 1.00 2.46 H new ATOM 0 HZ3 LYS A 34 -0.706 12.736 10.577 1.00 2.46 H new ATOM 602 N PHE A 35 1.340 8.037 6.347 1.00 0.35 N ATOM 603 CA PHE A 35 2.447 7.329 6.955 1.00 0.37 C ATOM 604 C PHE A 35 3.768 7.666 6.271 1.00 0.39 C ATOM 605 O PHE A 35 4.820 7.291 6.767 1.00 0.44 O ATOM 606 CB PHE A 35 2.144 5.840 6.832 1.00 0.40 C ATOM 607 CG PHE A 35 3.120 4.917 7.531 1.00 0.39 C ATOM 608 CD1 PHE A 35 3.461 5.114 8.883 1.00 1.46 C ATOM 609 CD2 PHE A 35 3.685 3.847 6.817 1.00 1.36 C ATOM 610 CE1 PHE A 35 4.360 4.238 9.515 1.00 1.46 C ATOM 611 CE2 PHE A 35 4.577 2.971 7.450 1.00 1.35 C ATOM 612 CZ PHE A 35 4.925 3.168 8.798 1.00 0.41 C ATOM 0 H PHE A 35 1.155 7.725 5.394 1.00 0.35 H new ATOM 0 HA PHE A 35 2.554 7.623 7.999 1.00 0.37 H new ATOM 0 HB2 PHE A 35 1.147 5.656 7.231 1.00 0.40 H new ATOM 0 HB3 PHE A 35 2.117 5.578 5.774 1.00 0.40 H new ATOM 0 HD1 PHE A 35 3.032 5.938 9.434 1.00 1.46 H new ATOM 0 HD2 PHE A 35 3.431 3.699 5.778 1.00 1.36 H new ATOM 0 HE1 PHE A 35 4.618 4.387 10.553 1.00 1.46 H new ATOM 0 HE2 PHE A 35 4.998 2.142 6.901 1.00 1.35 H new ATOM 0 HZ PHE A 35 5.623 2.500 9.281 1.00 0.41 H new ATOM 622 N LEU A 36 3.728 8.391 5.153 1.00 0.40 N ATOM 623 CA LEU A 36 4.909 8.868 4.435 1.00 0.49 C ATOM 624 C LEU A 36 5.888 9.540 5.376 1.00 0.54 C ATOM 625 O LEU A 36 6.946 8.983 5.656 1.00 0.60 O ATOM 626 CB LEU A 36 4.465 9.795 3.280 1.00 0.48 C ATOM 627 CG LEU A 36 3.828 9.101 2.074 1.00 0.51 C ATOM 628 CD1 LEU A 36 3.241 10.161 1.141 1.00 1.10 C ATOM 629 CD2 LEU A 36 4.801 8.232 1.279 1.00 0.70 C ATOM 0 H LEU A 36 2.852 8.669 4.711 1.00 0.40 H new ATOM 0 HA LEU A 36 5.440 8.020 4.003 1.00 0.49 H new ATOM 0 HB2 LEU A 36 3.754 10.520 3.675 1.00 0.48 H new ATOM 0 HB3 LEU A 36 5.334 10.356 2.935 1.00 0.48 H new ATOM 0 HG LEU A 36 3.059 8.437 2.468 1.00 0.51 H new ATOM 0 HD11 LEU A 36 2.785 9.674 0.279 1.00 1.10 H new ATOM 0 HD12 LEU A 36 2.485 10.737 1.675 1.00 1.10 H new ATOM 0 HD13 LEU A 36 4.034 10.828 0.804 1.00 1.10 H new ATOM 0 HD21 LEU A 36 4.277 7.773 0.440 1.00 0.70 H new ATOM 0 HD22 LEU A 36 5.617 8.850 0.903 1.00 0.70 H new ATOM 0 HD23 LEU A 36 5.204 7.452 1.925 1.00 0.70 H new ATOM 641 N GLU A 37 5.532 10.689 5.931 1.00 0.64 N ATOM 642 CA GLU A 37 6.418 11.390 6.850 1.00 0.74 C ATOM 643 C GLU A 37 6.394 10.753 8.257 1.00 0.74 C ATOM 644 O GLU A 37 6.762 11.402 9.232 1.00 1.03 O ATOM 645 CB GLU A 37 6.056 12.884 6.839 1.00 0.85 C ATOM 646 CG GLU A 37 6.283 13.480 5.438 1.00 1.25 C ATOM 647 CD GLU A 37 5.944 14.972 5.398 1.00 1.79 C ATOM 648 OE1 GLU A 37 4.751 15.278 5.176 1.00 2.81 O ATOM 649 OE2 GLU A 37 6.873 15.789 5.590 1.00 2.53 O ATOM 0 H GLU A 37 4.640 11.155 5.763 1.00 0.64 H new ATOM 0 HA GLU A 37 7.453 11.296 6.522 1.00 0.74 H new ATOM 0 HB2 GLU A 37 5.014 13.015 7.132 1.00 0.85 H new ATOM 0 HB3 GLU A 37 6.663 13.417 7.571 1.00 0.85 H new ATOM 0 HG2 GLU A 37 7.323 13.335 5.144 1.00 1.25 H new ATOM 0 HG3 GLU A 37 5.669 12.947 4.712 1.00 1.25 H new ATOM 656 N GLU A 38 5.960 9.491 8.388 1.00 0.63 N ATOM 657 CA GLU A 38 5.847 8.770 9.653 1.00 0.65 C ATOM 658 C GLU A 38 6.423 7.335 9.589 1.00 0.56 C ATOM 659 O GLU A 38 6.405 6.645 10.608 1.00 0.66 O ATOM 660 CB GLU A 38 4.371 8.774 10.116 1.00 0.86 C ATOM 661 CG GLU A 38 4.067 9.919 11.096 1.00 1.34 C ATOM 662 CD GLU A 38 2.703 9.760 11.788 1.00 1.60 C ATOM 663 OE1 GLU A 38 2.644 8.963 12.750 1.00 1.74 O ATOM 664 OE2 GLU A 38 1.739 10.456 11.382 1.00 2.91 O ATOM 0 H GLU A 38 5.670 8.930 7.587 1.00 0.63 H new ATOM 0 HA GLU A 38 6.458 9.292 10.390 1.00 0.65 H new ATOM 0 HB2 GLU A 38 3.720 8.862 9.246 1.00 0.86 H new ATOM 0 HB3 GLU A 38 4.140 7.821 10.592 1.00 0.86 H new ATOM 0 HG2 GLU A 38 4.851 9.962 11.852 1.00 1.34 H new ATOM 0 HG3 GLU A 38 4.089 10.867 10.559 1.00 1.34 H new ATOM 671 N HIS A 39 6.950 6.861 8.446 1.00 0.50 N ATOM 672 CA HIS A 39 7.469 5.500 8.302 1.00 0.47 C ATOM 673 C HIS A 39 8.939 5.464 8.706 1.00 0.49 C ATOM 674 O HIS A 39 9.733 6.211 8.136 1.00 0.82 O ATOM 675 CB HIS A 39 7.286 5.020 6.855 1.00 0.53 C ATOM 676 CG HIS A 39 7.972 3.724 6.457 1.00 0.42 C ATOM 677 ND1 HIS A 39 8.800 3.620 5.373 1.00 0.53 N ATOM 678 CD2 HIS A 39 7.776 2.450 6.938 1.00 0.46 C ATOM 679 CE1 HIS A 39 9.091 2.326 5.179 1.00 0.57 C ATOM 680 NE2 HIS A 39 8.469 1.567 6.095 1.00 0.43 N ATOM 0 H HIS A 39 7.026 7.419 7.595 1.00 0.50 H new ATOM 0 HA HIS A 39 6.914 4.828 8.957 1.00 0.47 H new ATOM 0 HB2 HIS A 39 6.218 4.906 6.670 1.00 0.53 H new ATOM 0 HB3 HIS A 39 7.642 5.808 6.191 1.00 0.53 H new ATOM 0 HD1 HIS A 39 9.139 4.398 4.807 1.00 0.53 H new ATOM 0 HD2 HIS A 39 7.194 2.178 7.807 1.00 0.46 H new ATOM 0 HE1 HIS A 39 9.734 1.948 4.398 1.00 0.57 H new ATOM 688 N PRO A 40 9.325 4.602 9.660 1.00 0.57 N ATOM 689 CA PRO A 40 10.705 4.465 10.085 1.00 0.57 C ATOM 690 C PRO A 40 11.504 3.707 9.028 1.00 1.11 C ATOM 691 O PRO A 40 11.661 2.489 9.086 1.00 2.05 O ATOM 692 CB PRO A 40 10.644 3.739 11.433 1.00 0.81 C ATOM 693 CG PRO A 40 9.400 2.867 11.287 1.00 1.23 C ATOM 694 CD PRO A 40 8.464 3.725 10.438 1.00 1.13 C ATOM 0 HA PRO A 40 11.216 5.421 10.200 1.00 0.57 H new ATOM 0 HB2 PRO A 40 11.538 3.142 11.613 1.00 0.81 H new ATOM 0 HB3 PRO A 40 10.554 4.437 12.265 1.00 0.81 H new ATOM 0 HG2 PRO A 40 9.629 1.919 10.800 1.00 1.23 H new ATOM 0 HG3 PRO A 40 8.960 2.630 12.255 1.00 1.23 H new ATOM 0 HD2 PRO A 40 7.848 3.105 9.787 1.00 1.13 H new ATOM 0 HD3 PRO A 40 7.785 4.301 11.066 1.00 1.13 H new ATOM 702 N GLY A 41 12.020 4.449 8.052 1.00 0.77 N ATOM 703 CA GLY A 41 12.850 3.905 7.000 1.00 1.28 C ATOM 704 C GLY A 41 12.982 4.929 5.888 1.00 0.78 C ATOM 705 O GLY A 41 13.998 5.610 5.799 1.00 0.92 O ATOM 0 H GLY A 41 11.868 5.455 7.975 1.00 0.77 H new ATOM 0 HA2 GLY A 41 13.834 3.648 7.393 1.00 1.28 H new ATOM 0 HA3 GLY A 41 12.411 2.985 6.613 1.00 1.28 H new ATOM 709 N GLY A 42 11.971 5.032 5.026 1.00 0.64 N ATOM 710 CA GLY A 42 11.978 6.031 3.966 1.00 0.77 C ATOM 711 C GLY A 42 10.577 6.307 3.456 1.00 0.68 C ATOM 712 O GLY A 42 9.807 5.370 3.269 1.00 1.39 O ATOM 0 H GLY A 42 11.142 4.438 5.043 1.00 0.64 H new ATOM 0 HA2 GLY A 42 12.420 6.955 4.338 1.00 0.77 H new ATOM 0 HA3 GLY A 42 12.605 5.687 3.144 1.00 0.77 H new ATOM 716 N GLU A 43 10.255 7.558 3.148 1.00 0.70 N ATOM 717 CA GLU A 43 9.010 7.864 2.454 1.00 0.54 C ATOM 718 C GLU A 43 9.082 7.626 0.943 1.00 0.62 C ATOM 719 O GLU A 43 8.070 7.308 0.325 1.00 0.59 O ATOM 720 CB GLU A 43 8.613 9.314 2.722 1.00 0.52 C ATOM 721 CG GLU A 43 9.594 10.369 2.187 1.00 1.04 C ATOM 722 CD GLU A 43 10.323 11.040 3.339 1.00 2.31 C ATOM 723 OE1 GLU A 43 9.792 12.048 3.853 1.00 3.06 O ATOM 724 OE2 GLU A 43 11.389 10.490 3.702 1.00 3.69 O ATOM 0 H GLU A 43 10.833 8.370 3.365 1.00 0.70 H new ATOM 0 HA GLU A 43 8.259 7.179 2.847 1.00 0.54 H new ATOM 0 HB2 GLU A 43 7.633 9.494 2.279 1.00 0.52 H new ATOM 0 HB3 GLU A 43 8.507 9.452 3.798 1.00 0.52 H new ATOM 0 HG2 GLU A 43 10.313 9.900 1.516 1.00 1.04 H new ATOM 0 HG3 GLU A 43 9.054 11.116 1.604 1.00 1.04 H new ATOM 731 N GLU A 44 10.245 7.813 0.315 1.00 0.70 N ATOM 732 CA GLU A 44 10.272 7.811 -1.161 1.00 0.68 C ATOM 733 C GLU A 44 10.145 6.396 -1.687 1.00 0.67 C ATOM 734 O GLU A 44 9.451 6.150 -2.675 1.00 0.63 O ATOM 735 CB GLU A 44 11.510 8.484 -1.759 1.00 0.71 C ATOM 736 CG GLU A 44 11.472 8.579 -3.302 1.00 1.28 C ATOM 737 CD GLU A 44 10.449 9.587 -3.856 1.00 2.77 C ATOM 738 OE1 GLU A 44 9.246 9.457 -3.535 1.00 4.11 O ATOM 739 OE2 GLU A 44 10.879 10.483 -4.615 1.00 3.51 O ATOM 0 H GLU A 44 11.144 7.962 0.773 1.00 0.70 H new ATOM 0 HA GLU A 44 9.417 8.408 -1.478 1.00 0.68 H new ATOM 0 HB2 GLU A 44 11.606 9.487 -1.343 1.00 0.71 H new ATOM 0 HB3 GLU A 44 12.398 7.928 -1.458 1.00 0.71 H new ATOM 0 HG2 GLU A 44 12.464 8.853 -3.661 1.00 1.28 H new ATOM 0 HG3 GLU A 44 11.248 7.593 -3.708 1.00 1.28 H new ATOM 746 N VAL A 45 10.732 5.428 -0.973 1.00 0.71 N ATOM 747 CA VAL A 45 10.457 4.044 -1.329 1.00 0.67 C ATOM 748 C VAL A 45 8.952 3.762 -1.309 1.00 0.63 C ATOM 749 O VAL A 45 8.491 2.846 -1.984 1.00 0.68 O ATOM 750 CB VAL A 45 11.225 3.087 -0.410 1.00 0.76 C ATOM 751 CG1 VAL A 45 12.728 3.369 -0.461 1.00 1.25 C ATOM 752 CG2 VAL A 45 10.758 3.146 1.044 1.00 1.01 C ATOM 0 H VAL A 45 11.367 5.570 -0.187 1.00 0.71 H new ATOM 0 HA VAL A 45 10.805 3.874 -2.348 1.00 0.67 H new ATOM 0 HB VAL A 45 11.017 2.085 -0.787 1.00 0.76 H new ATOM 0 HG11 VAL A 45 13.251 2.677 0.199 1.00 1.25 H new ATOM 0 HG12 VAL A 45 13.088 3.239 -1.481 1.00 1.25 H new ATOM 0 HG13 VAL A 45 12.917 4.392 -0.137 1.00 1.25 H new ATOM 0 HG21 VAL A 45 11.341 2.445 1.642 1.00 1.01 H new ATOM 0 HG22 VAL A 45 10.897 4.156 1.430 1.00 1.01 H new ATOM 0 HG23 VAL A 45 9.703 2.879 1.098 1.00 1.01 H new ATOM 762 N LEU A 46 8.164 4.571 -0.590 1.00 0.64 N ATOM 763 CA LEU A 46 6.717 4.293 -0.592 1.00 0.61 C ATOM 764 C LEU A 46 6.069 4.752 -1.896 1.00 0.55 C ATOM 765 O LEU A 46 5.081 4.164 -2.336 1.00 0.57 O ATOM 766 CB LEU A 46 5.997 4.935 0.600 1.00 0.63 C ATOM 767 CG LEU A 46 6.597 4.593 1.966 1.00 0.55 C ATOM 768 CD1 LEU A 46 5.600 4.917 3.082 1.00 0.70 C ATOM 769 CD2 LEU A 46 6.983 3.124 2.111 1.00 0.46 C ATOM 0 H LEU A 46 8.471 5.370 -0.035 1.00 0.64 H new ATOM 0 HA LEU A 46 6.612 3.212 -0.502 1.00 0.61 H new ATOM 0 HB2 LEU A 46 6.008 6.018 0.474 1.00 0.63 H new ATOM 0 HB3 LEU A 46 4.953 4.623 0.588 1.00 0.63 H new ATOM 0 HG LEU A 46 7.501 5.197 2.044 1.00 0.55 H new ATOM 0 HD11 LEU A 46 6.041 4.668 4.047 1.00 0.70 H new ATOM 0 HD12 LEU A 46 5.358 5.979 3.056 1.00 0.70 H new ATOM 0 HD13 LEU A 46 4.690 4.334 2.938 1.00 0.70 H new ATOM 0 HD21 LEU A 46 7.401 2.954 3.103 1.00 0.46 H new ATOM 0 HD22 LEU A 46 6.099 2.501 1.978 1.00 0.46 H new ATOM 0 HD23 LEU A 46 7.725 2.867 1.355 1.00 0.46 H new ATOM 781 N ARG A 47 6.603 5.795 -2.533 1.00 0.49 N ATOM 782 CA ARG A 47 6.009 6.297 -3.760 1.00 0.39 C ATOM 783 C ARG A 47 6.499 5.518 -4.978 1.00 0.35 C ATOM 784 O ARG A 47 5.785 5.458 -5.975 1.00 0.39 O ATOM 785 CB ARG A 47 6.314 7.788 -3.894 1.00 0.39 C ATOM 786 CG ARG A 47 5.497 8.420 -5.022 1.00 1.03 C ATOM 787 CD ARG A 47 5.857 9.899 -5.157 1.00 1.18 C ATOM 788 NE ARG A 47 5.736 10.336 -6.555 1.00 2.12 N ATOM 789 CZ ARG A 47 5.917 11.588 -6.983 1.00 2.86 C ATOM 790 NH1 ARG A 47 6.127 12.566 -6.103 1.00 3.43 N ATOM 791 NH2 ARG A 47 5.888 11.854 -8.290 1.00 3.88 N ATOM 0 H ARG A 47 7.433 6.298 -2.221 1.00 0.49 H new ATOM 0 HA ARG A 47 4.929 6.157 -3.712 1.00 0.39 H new ATOM 0 HB2 ARG A 47 6.093 8.293 -2.954 1.00 0.39 H new ATOM 0 HB3 ARG A 47 7.377 7.928 -4.089 1.00 0.39 H new ATOM 0 HG2 ARG A 47 5.694 7.901 -5.960 1.00 1.03 H new ATOM 0 HG3 ARG A 47 4.432 8.313 -4.816 1.00 1.03 H new ATOM 0 HD2 ARG A 47 5.201 10.498 -4.525 1.00 1.18 H new ATOM 0 HD3 ARG A 47 6.875 10.064 -4.806 1.00 1.18 H new ATOM 0 HE ARG A 47 5.496 9.630 -7.251 1.00 2.12 H new ATOM 0 HH11 ARG A 47 6.149 12.358 -5.105 1.00 3.43 H new ATOM 0 HH12 ARG A 47 6.266 13.523 -6.428 1.00 3.43 H new ATOM 0 HH21 ARG A 47 5.728 11.102 -8.960 1.00 3.88 H new ATOM 0 HH22 ARG A 47 6.026 12.810 -8.619 1.00 3.88 H new ATOM 805 N GLU A 48 7.664 4.871 -4.907 1.00 0.38 N ATOM 806 CA GLU A 48 8.219 4.103 -6.022 1.00 0.39 C ATOM 807 C GLU A 48 7.301 2.951 -6.442 1.00 0.39 C ATOM 808 O GLU A 48 7.395 2.463 -7.564 1.00 0.48 O ATOM 809 CB GLU A 48 9.599 3.567 -5.610 1.00 0.43 C ATOM 810 CG GLU A 48 10.739 4.505 -6.033 1.00 0.57 C ATOM 811 CD GLU A 48 11.577 3.899 -7.162 1.00 0.87 C ATOM 812 OE1 GLU A 48 12.522 3.148 -6.831 1.00 1.73 O ATOM 813 OE2 GLU A 48 11.268 4.203 -8.335 1.00 2.10 O ATOM 0 H GLU A 48 8.250 4.865 -4.072 1.00 0.38 H new ATOM 0 HA GLU A 48 8.311 4.761 -6.886 1.00 0.39 H new ATOM 0 HB2 GLU A 48 9.626 3.431 -4.529 1.00 0.43 H new ATOM 0 HB3 GLU A 48 9.754 2.586 -6.058 1.00 0.43 H new ATOM 0 HG2 GLU A 48 10.324 5.459 -6.359 1.00 0.57 H new ATOM 0 HG3 GLU A 48 11.379 4.712 -5.175 1.00 0.57 H new ATOM 820 N GLN A 49 6.390 2.534 -5.563 1.00 0.38 N ATOM 821 CA GLN A 49 5.481 1.421 -5.792 1.00 0.42 C ATOM 822 C GLN A 49 4.026 1.878 -5.700 1.00 0.44 C ATOM 823 O GLN A 49 3.113 1.060 -5.608 1.00 0.43 O ATOM 824 CB GLN A 49 5.774 0.366 -4.736 1.00 0.44 C ATOM 825 CG GLN A 49 7.183 -0.222 -4.859 1.00 0.49 C ATOM 826 CD GLN A 49 7.321 -1.244 -5.990 1.00 1.01 C ATOM 827 OE1 GLN A 49 6.478 -1.333 -6.878 1.00 1.73 O ATOM 828 NE2 GLN A 49 8.390 -2.025 -5.953 1.00 1.23 N ATOM 0 H GLN A 49 6.264 2.974 -4.651 1.00 0.38 H new ATOM 0 HA GLN A 49 5.629 1.015 -6.792 1.00 0.42 H new ATOM 0 HB2 GLN A 49 5.654 0.806 -3.746 1.00 0.44 H new ATOM 0 HB3 GLN A 49 5.042 -0.437 -4.818 1.00 0.44 H new ATOM 0 HG2 GLN A 49 7.893 0.588 -5.023 1.00 0.49 H new ATOM 0 HG3 GLN A 49 7.454 -0.697 -3.916 1.00 0.49 H new ATOM 0 HE21 GLN A 49 9.070 -1.923 -5.200 1.00 1.23 H new ATOM 0 HE22 GLN A 49 8.533 -2.728 -6.678 1.00 1.23 H new ATOM 837 N ALA A 50 3.799 3.189 -5.671 1.00 0.51 N ATOM 838 CA ALA A 50 2.466 3.766 -5.587 1.00 0.55 C ATOM 839 C ALA A 50 1.565 3.238 -6.706 1.00 0.49 C ATOM 840 O ALA A 50 1.979 3.158 -7.860 1.00 0.56 O ATOM 841 CB ALA A 50 2.551 5.288 -5.659 1.00 0.70 C ATOM 0 H ALA A 50 4.544 3.884 -5.706 1.00 0.51 H new ATOM 0 HA ALA A 50 2.028 3.474 -4.632 1.00 0.55 H new ATOM 0 HB1 ALA A 50 1.549 5.712 -5.595 1.00 0.70 H new ATOM 0 HB2 ALA A 50 3.155 5.658 -4.830 1.00 0.70 H new ATOM 0 HB3 ALA A 50 3.010 5.583 -6.603 1.00 0.70 H new ATOM 847 N GLY A 51 0.320 2.891 -6.369 1.00 0.41 N ATOM 848 CA GLY A 51 -0.632 2.296 -7.299 1.00 0.41 C ATOM 849 C GLY A 51 -0.104 0.984 -7.915 1.00 0.39 C ATOM 850 O GLY A 51 -0.617 0.541 -8.942 1.00 0.48 O ATOM 0 H GLY A 51 -0.056 3.019 -5.429 1.00 0.41 H new ATOM 0 HA2 GLY A 51 -1.570 2.100 -6.780 1.00 0.41 H new ATOM 0 HA3 GLY A 51 -0.851 3.007 -8.096 1.00 0.41 H new ATOM 854 N GLY A 52 0.923 0.369 -7.312 1.00 0.40 N ATOM 855 CA GLY A 52 1.685 -0.754 -7.839 1.00 0.41 C ATOM 856 C GLY A 52 2.065 -1.708 -6.708 1.00 0.44 C ATOM 857 O GLY A 52 1.637 -1.531 -5.569 1.00 0.45 O ATOM 0 H GLY A 52 1.256 0.663 -6.394 1.00 0.40 H new ATOM 0 HA2 GLY A 52 1.097 -1.283 -8.589 1.00 0.41 H new ATOM 0 HA3 GLY A 52 2.584 -0.392 -8.337 1.00 0.41 H new ATOM 861 N ASP A 53 2.816 -2.764 -7.015 1.00 0.52 N ATOM 862 CA ASP A 53 2.982 -3.883 -6.092 1.00 0.49 C ATOM 863 C ASP A 53 4.178 -3.670 -5.172 1.00 0.47 C ATOM 864 O ASP A 53 5.263 -4.210 -5.381 1.00 0.69 O ATOM 865 CB ASP A 53 3.065 -5.214 -6.848 1.00 0.53 C ATOM 866 CG ASP A 53 1.946 -6.145 -6.388 1.00 1.80 C ATOM 867 OD1 ASP A 53 2.135 -6.791 -5.333 1.00 3.09 O ATOM 868 OD2 ASP A 53 0.904 -6.167 -7.078 1.00 2.88 O ATOM 0 H ASP A 53 3.319 -2.867 -7.896 1.00 0.52 H new ATOM 0 HA ASP A 53 2.098 -3.929 -5.456 1.00 0.49 H new ATOM 0 HB2 ASP A 53 2.985 -5.038 -7.921 1.00 0.53 H new ATOM 0 HB3 ASP A 53 4.034 -5.682 -6.673 1.00 0.53 H new ATOM 873 N ALA A 54 3.987 -2.925 -4.084 1.00 0.58 N ATOM 874 CA ALA A 54 5.070 -2.779 -3.125 1.00 0.53 C ATOM 875 C ALA A 54 5.335 -4.083 -2.367 1.00 0.51 C ATOM 876 O ALA A 54 6.253 -4.135 -1.552 1.00 0.51 O ATOM 877 CB ALA A 54 4.769 -1.626 -2.165 1.00 0.52 C ATOM 0 H ALA A 54 3.125 -2.432 -3.853 1.00 0.58 H new ATOM 0 HA ALA A 54 5.982 -2.544 -3.674 1.00 0.53 H new ATOM 0 HB1 ALA A 54 5.586 -1.525 -1.451 1.00 0.52 H new ATOM 0 HB2 ALA A 54 4.664 -0.700 -2.730 1.00 0.52 H new ATOM 0 HB3 ALA A 54 3.842 -1.831 -1.629 1.00 0.52 H new ATOM 883 N THR A 55 4.542 -5.135 -2.603 1.00 0.54 N ATOM 884 CA THR A 55 4.668 -6.401 -1.898 1.00 0.57 C ATOM 885 C THR A 55 6.040 -7.025 -2.102 1.00 0.57 C ATOM 886 O THR A 55 6.519 -7.714 -1.207 1.00 0.58 O ATOM 887 CB THR A 55 3.511 -7.327 -2.290 1.00 0.68 C ATOM 888 OG1 THR A 55 3.062 -8.012 -1.143 1.00 1.59 O ATOM 889 CG2 THR A 55 3.884 -8.362 -3.336 1.00 1.94 C ATOM 0 H THR A 55 3.792 -5.124 -3.294 1.00 0.54 H new ATOM 0 HA THR A 55 4.594 -6.224 -0.825 1.00 0.57 H new ATOM 0 HB THR A 55 2.739 -6.689 -2.721 1.00 0.68 H new ATOM 0 HG1 THR A 55 3.831 -8.378 -0.658 1.00 1.59 H new ATOM 0 HG21 THR A 55 3.015 -8.980 -3.562 1.00 1.94 H new ATOM 0 HG22 THR A 55 4.217 -7.858 -4.243 1.00 1.94 H new ATOM 0 HG23 THR A 55 4.688 -8.992 -2.954 1.00 1.94 H new ATOM 897 N GLU A 56 6.677 -6.777 -3.247 1.00 0.69 N ATOM 898 CA GLU A 56 8.013 -7.291 -3.494 1.00 0.70 C ATOM 899 C GLU A 56 8.999 -6.677 -2.504 1.00 0.59 C ATOM 900 O GLU A 56 9.790 -7.402 -1.906 1.00 0.68 O ATOM 901 CB GLU A 56 8.396 -7.068 -4.964 1.00 0.78 C ATOM 902 CG GLU A 56 8.302 -5.605 -5.438 1.00 2.69 C ATOM 903 CD GLU A 56 9.664 -4.942 -5.642 1.00 4.02 C ATOM 904 OE1 GLU A 56 10.503 -5.041 -4.722 1.00 4.77 O ATOM 905 OE2 GLU A 56 9.826 -4.304 -6.709 1.00 4.93 O ATOM 0 H GLU A 56 6.287 -6.225 -4.011 1.00 0.69 H new ATOM 0 HA GLU A 56 8.042 -8.368 -3.328 1.00 0.70 H new ATOM 0 HB2 GLU A 56 9.416 -7.421 -5.117 1.00 0.78 H new ATOM 0 HB3 GLU A 56 7.749 -7.681 -5.591 1.00 0.78 H new ATOM 0 HG2 GLU A 56 7.746 -5.570 -6.375 1.00 2.69 H new ATOM 0 HG3 GLU A 56 7.733 -5.030 -4.707 1.00 2.69 H new ATOM 912 N ASN A 57 8.898 -5.374 -2.235 1.00 0.59 N ATOM 913 CA ASN A 57 9.792 -4.734 -1.292 1.00 0.53 C ATOM 914 C ASN A 57 9.470 -5.203 0.115 1.00 0.45 C ATOM 915 O ASN A 57 10.374 -5.575 0.864 1.00 0.48 O ATOM 916 CB ASN A 57 9.635 -3.214 -1.345 1.00 0.61 C ATOM 917 CG ASN A 57 10.335 -2.578 -2.532 1.00 0.82 C ATOM 918 OD1 ASN A 57 9.700 -1.935 -3.359 1.00 2.11 O ATOM 919 ND2 ASN A 57 11.653 -2.699 -2.610 1.00 1.51 N ATOM 0 H ASN A 57 8.209 -4.752 -2.658 1.00 0.59 H new ATOM 0 HA ASN A 57 10.815 -5.001 -1.557 1.00 0.53 H new ATOM 0 HB2 ASN A 57 8.574 -2.967 -1.383 1.00 0.61 H new ATOM 0 HB3 ASN A 57 10.030 -2.783 -0.425 1.00 0.61 H new ATOM 0 HD21 ASN A 57 12.162 -2.251 -3.372 1.00 1.51 H new ATOM 0 HD22 ASN A 57 12.158 -3.240 -1.908 1.00 1.51 H new ATOM 926 N PHE A 58 8.190 -5.159 0.493 1.00 0.43 N ATOM 927 CA PHE A 58 7.793 -5.548 1.846 1.00 0.42 C ATOM 928 C PHE A 58 8.288 -6.954 2.186 1.00 0.44 C ATOM 929 O PHE A 58 8.728 -7.166 3.314 1.00 0.46 O ATOM 930 CB PHE A 58 6.278 -5.435 2.015 1.00 0.51 C ATOM 931 CG PHE A 58 5.786 -5.607 3.443 1.00 0.60 C ATOM 932 CD1 PHE A 58 5.711 -6.889 4.022 1.00 1.78 C ATOM 933 CD2 PHE A 58 5.413 -4.482 4.206 1.00 1.58 C ATOM 934 CE1 PHE A 58 5.294 -7.042 5.355 1.00 1.96 C ATOM 935 CE2 PHE A 58 4.981 -4.635 5.536 1.00 1.67 C ATOM 936 CZ PHE A 58 4.925 -5.916 6.113 1.00 1.15 C ATOM 0 H PHE A 58 7.422 -4.862 -0.109 1.00 0.43 H new ATOM 0 HA PHE A 58 8.263 -4.860 2.549 1.00 0.42 H new ATOM 0 HB2 PHE A 58 5.956 -4.460 1.649 1.00 0.51 H new ATOM 0 HB3 PHE A 58 5.799 -6.185 1.387 1.00 0.51 H new ATOM 0 HD1 PHE A 58 5.975 -7.758 3.438 1.00 1.78 H new ATOM 0 HD2 PHE A 58 5.459 -3.496 3.767 1.00 1.58 H new ATOM 0 HE1 PHE A 58 5.257 -8.026 5.798 1.00 1.96 H new ATOM 0 HE2 PHE A 58 4.693 -3.769 6.113 1.00 1.67 H new ATOM 0 HZ PHE A 58 4.599 -6.035 7.136 1.00 1.15 H new ATOM 946 N GLU A 59 8.232 -7.902 1.248 1.00 0.53 N ATOM 947 CA GLU A 59 8.629 -9.271 1.524 1.00 0.63 C ATOM 948 C GLU A 59 10.142 -9.447 1.437 1.00 0.65 C ATOM 949 O GLU A 59 10.698 -10.243 2.189 1.00 0.80 O ATOM 950 CB GLU A 59 7.978 -10.202 0.490 1.00 0.80 C ATOM 951 CG GLU A 59 6.540 -10.567 0.866 1.00 1.19 C ATOM 952 CD GLU A 59 6.427 -11.901 1.611 1.00 1.58 C ATOM 953 OE1 GLU A 59 6.710 -12.944 0.979 1.00 2.30 O ATOM 954 OE2 GLU A 59 5.975 -11.866 2.778 1.00 2.30 O ATOM 0 H GLU A 59 7.914 -7.740 0.292 1.00 0.53 H new ATOM 0 HA GLU A 59 8.305 -9.515 2.536 1.00 0.63 H new ATOM 0 HB2 GLU A 59 7.985 -9.719 -0.487 1.00 0.80 H new ATOM 0 HB3 GLU A 59 8.570 -11.112 0.399 1.00 0.80 H new ATOM 0 HG2 GLU A 59 6.123 -9.775 1.488 1.00 1.19 H new ATOM 0 HG3 GLU A 59 5.936 -10.613 -0.040 1.00 1.19 H new ATOM 961 N ASP A 60 10.814 -8.723 0.538 1.00 0.61 N ATOM 962 CA ASP A 60 12.258 -8.854 0.350 1.00 0.70 C ATOM 963 C ASP A 60 12.981 -8.482 1.639 1.00 0.68 C ATOM 964 O ASP A 60 13.899 -9.179 2.067 1.00 0.86 O ATOM 965 CB ASP A 60 12.715 -7.965 -0.809 1.00 0.76 C ATOM 966 CG ASP A 60 14.235 -7.986 -0.965 1.00 1.46 C ATOM 967 OD1 ASP A 60 14.736 -8.969 -1.556 1.00 1.82 O ATOM 968 OD2 ASP A 60 14.869 -7.007 -0.512 1.00 2.85 O ATOM 0 H ASP A 60 10.375 -8.035 -0.075 1.00 0.61 H new ATOM 0 HA ASP A 60 12.501 -9.888 0.105 1.00 0.70 H new ATOM 0 HB2 ASP A 60 12.248 -8.303 -1.734 1.00 0.76 H new ATOM 0 HB3 ASP A 60 12.380 -6.942 -0.638 1.00 0.76 H new ATOM 973 N VAL A 61 12.524 -7.417 2.304 1.00 0.60 N ATOM 974 CA VAL A 61 13.043 -7.091 3.625 1.00 0.82 C ATOM 975 C VAL A 61 12.336 -7.923 4.698 1.00 0.82 C ATOM 976 O VAL A 61 12.924 -8.232 5.732 1.00 1.19 O ATOM 977 CB VAL A 61 12.946 -5.581 3.889 1.00 0.94 C ATOM 978 CG1 VAL A 61 13.529 -4.798 2.707 1.00 2.32 C ATOM 979 CG2 VAL A 61 11.513 -5.102 4.139 1.00 2.19 C ATOM 0 H VAL A 61 11.809 -6.780 1.953 1.00 0.60 H new ATOM 0 HA VAL A 61 14.101 -7.350 3.666 1.00 0.82 H new ATOM 0 HB VAL A 61 13.519 -5.395 4.797 1.00 0.94 H new ATOM 0 HG11 VAL A 61 13.454 -3.729 2.906 1.00 2.32 H new ATOM 0 HG12 VAL A 61 14.576 -5.070 2.572 1.00 2.32 H new ATOM 0 HG13 VAL A 61 12.972 -5.038 1.801 1.00 2.32 H new ATOM 0 HG21 VAL A 61 11.515 -4.027 4.319 1.00 2.19 H new ATOM 0 HG22 VAL A 61 10.898 -5.323 3.267 1.00 2.19 H new ATOM 0 HG23 VAL A 61 11.105 -5.615 5.010 1.00 2.19 H new ATOM 989 N GLY A 62 11.074 -8.298 4.459 1.00 0.74 N ATOM 990 CA GLY A 62 10.329 -9.231 5.293 1.00 1.21 C ATOM 991 C GLY A 62 9.478 -8.505 6.327 1.00 1.46 C ATOM 992 O GLY A 62 8.364 -8.946 6.613 1.00 2.98 O ATOM 0 H GLY A 62 10.537 -7.951 3.664 1.00 0.74 H new ATOM 0 HA2 GLY A 62 9.689 -9.850 4.664 1.00 1.21 H new ATOM 0 HA3 GLY A 62 11.023 -9.902 5.799 1.00 1.21 H new ATOM 996 N HIS A 63 9.980 -7.378 6.855 1.00 0.42 N ATOM 997 CA HIS A 63 9.349 -6.565 7.891 1.00 0.48 C ATOM 998 C HIS A 63 9.074 -7.353 9.184 1.00 0.62 C ATOM 999 O HIS A 63 9.246 -8.570 9.244 1.00 1.18 O ATOM 1000 CB HIS A 63 8.105 -5.865 7.309 1.00 0.46 C ATOM 1001 CG HIS A 63 8.380 -4.584 6.568 1.00 0.40 C ATOM 1002 ND1 HIS A 63 8.646 -4.489 5.230 1.00 0.41 N ATOM 1003 CD2 HIS A 63 8.289 -3.316 7.082 1.00 0.38 C ATOM 1004 CE1 HIS A 63 8.726 -3.181 4.927 1.00 0.38 C ATOM 1005 NE2 HIS A 63 8.506 -2.425 6.023 1.00 0.37 N ATOM 0 H HIS A 63 10.877 -6.997 6.554 1.00 0.42 H new ATOM 0 HA HIS A 63 10.048 -5.789 8.203 1.00 0.48 H new ATOM 0 HB2 HIS A 63 7.601 -6.556 6.633 1.00 0.46 H new ATOM 0 HB3 HIS A 63 7.412 -5.654 8.123 1.00 0.46 H new ATOM 0 HD1 HIS A 63 8.762 -5.267 4.581 1.00 0.41 H new ATOM 0 HD2 HIS A 63 8.088 -3.054 8.110 1.00 0.38 H new ATOM 0 HE1 HIS A 63 8.937 -2.790 3.943 1.00 0.38 H new ATOM 1013 N SER A 64 8.660 -6.648 10.244 1.00 0.65 N ATOM 1014 CA SER A 64 8.360 -7.242 11.545 1.00 0.70 C ATOM 1015 C SER A 64 6.852 -7.222 11.775 1.00 0.68 C ATOM 1016 O SER A 64 6.147 -6.431 11.154 1.00 0.76 O ATOM 1017 CB SER A 64 9.069 -6.426 12.629 1.00 0.81 C ATOM 1018 OG SER A 64 10.449 -6.371 12.342 1.00 1.84 O ATOM 0 H SER A 64 8.524 -5.638 10.218 1.00 0.65 H new ATOM 0 HA SER A 64 8.707 -8.275 11.579 1.00 0.70 H new ATOM 0 HB2 SER A 64 8.654 -5.419 12.672 1.00 0.81 H new ATOM 0 HB3 SER A 64 8.907 -6.880 13.607 1.00 0.81 H new ATOM 0 HG SER A 64 10.906 -5.848 13.033 1.00 1.84 H new ATOM 1024 N THR A 65 6.332 -8.037 12.695 1.00 0.81 N ATOM 1025 CA THR A 65 4.903 -8.108 12.943 1.00 0.86 C ATOM 1026 C THR A 65 4.327 -6.757 13.370 1.00 0.76 C ATOM 1027 O THR A 65 3.211 -6.436 12.980 1.00 0.82 O ATOM 1028 CB THR A 65 4.657 -9.204 13.979 1.00 1.11 C ATOM 1029 OG1 THR A 65 5.308 -10.374 13.525 1.00 1.18 O ATOM 1030 CG2 THR A 65 3.170 -9.489 14.145 1.00 1.24 C ATOM 0 H THR A 65 6.889 -8.659 13.281 1.00 0.81 H new ATOM 0 HA THR A 65 4.379 -8.360 12.021 1.00 0.86 H new ATOM 0 HB THR A 65 5.042 -8.881 14.946 1.00 1.11 H new ATOM 0 HG1 THR A 65 5.169 -11.097 14.172 1.00 1.18 H new ATOM 0 HG21 THR A 65 3.031 -10.273 14.889 1.00 1.24 H new ATOM 0 HG22 THR A 65 2.660 -8.583 14.473 1.00 1.24 H new ATOM 0 HG23 THR A 65 2.753 -9.815 13.192 1.00 1.24 H new ATOM 1038 N ASP A 66 5.096 -5.933 14.087 1.00 0.70 N ATOM 1039 CA ASP A 66 4.679 -4.582 14.470 1.00 0.74 C ATOM 1040 C ASP A 66 4.344 -3.750 13.232 1.00 0.63 C ATOM 1041 O ASP A 66 3.315 -3.080 13.162 1.00 0.67 O ATOM 1042 CB ASP A 66 5.807 -3.903 15.263 1.00 0.87 C ATOM 1043 CG ASP A 66 5.543 -3.954 16.763 1.00 1.45 C ATOM 1044 OD1 ASP A 66 4.545 -3.330 17.180 1.00 2.03 O ATOM 1045 OD2 ASP A 66 6.341 -4.619 17.459 1.00 2.45 O ATOM 0 H ASP A 66 6.027 -6.185 14.419 1.00 0.70 H new ATOM 0 HA ASP A 66 3.786 -4.653 15.091 1.00 0.74 H new ATOM 0 HB2 ASP A 66 6.755 -4.394 15.042 1.00 0.87 H new ATOM 0 HB3 ASP A 66 5.904 -2.865 14.944 1.00 0.87 H new ATOM 1050 N ALA A 67 5.197 -3.828 12.210 1.00 0.56 N ATOM 1051 CA ALA A 67 4.936 -3.162 10.946 1.00 0.52 C ATOM 1052 C ALA A 67 3.676 -3.759 10.340 1.00 0.58 C ATOM 1053 O ALA A 67 2.750 -3.066 9.927 1.00 0.72 O ATOM 1054 CB ALA A 67 6.110 -3.380 9.989 1.00 0.51 C ATOM 0 H ALA A 67 6.074 -4.348 12.239 1.00 0.56 H new ATOM 0 HA ALA A 67 4.809 -2.092 11.111 1.00 0.52 H new ATOM 0 HB1 ALA A 67 5.907 -2.878 9.043 1.00 0.51 H new ATOM 0 HB2 ALA A 67 7.019 -2.971 10.429 1.00 0.51 H new ATOM 0 HB3 ALA A 67 6.242 -4.447 9.812 1.00 0.51 H new ATOM 1060 N ARG A 68 3.638 -5.085 10.310 1.00 0.53 N ATOM 1061 CA ARG A 68 2.570 -5.795 9.649 1.00 0.54 C ATOM 1062 C ARG A 68 1.220 -5.433 10.338 1.00 0.55 C ATOM 1063 O ARG A 68 0.153 -5.609 9.756 1.00 0.63 O ATOM 1064 CB ARG A 68 2.854 -7.297 9.764 1.00 0.68 C ATOM 1065 CG ARG A 68 2.552 -8.073 8.477 1.00 1.11 C ATOM 1066 CD ARG A 68 3.698 -9.069 8.266 1.00 1.82 C ATOM 1067 NE ARG A 68 3.367 -10.109 7.284 1.00 2.34 N ATOM 1068 CZ ARG A 68 2.751 -11.260 7.581 1.00 2.64 C ATOM 1069 NH1 ARG A 68 2.285 -11.471 8.815 1.00 3.40 N ATOM 1070 NH2 ARG A 68 2.605 -12.199 6.646 1.00 3.13 N ATOM 0 H ARG A 68 4.341 -5.686 10.740 1.00 0.53 H new ATOM 0 HA ARG A 68 2.506 -5.519 8.596 1.00 0.54 H new ATOM 0 HB2 ARG A 68 3.901 -7.442 10.030 1.00 0.68 H new ATOM 0 HB3 ARG A 68 2.258 -7.711 10.578 1.00 0.68 H new ATOM 0 HG2 ARG A 68 1.599 -8.595 8.558 1.00 1.11 H new ATOM 0 HG3 ARG A 68 2.472 -7.394 7.628 1.00 1.11 H new ATOM 0 HD2 ARG A 68 4.586 -8.531 7.935 1.00 1.82 H new ATOM 0 HD3 ARG A 68 3.946 -9.539 9.218 1.00 1.82 H new ATOM 0 HE ARG A 68 3.623 -9.944 6.311 1.00 2.34 H new ATOM 0 HH11 ARG A 68 2.398 -10.755 9.532 1.00 3.40 H new ATOM 0 HH12 ARG A 68 1.816 -12.348 9.040 1.00 3.40 H new ATOM 0 HH21 ARG A 68 2.963 -12.041 5.704 1.00 3.13 H new ATOM 0 HH22 ARG A 68 2.136 -13.076 6.873 1.00 3.13 H new ATOM 1084 N GLU A 69 1.246 -4.960 11.599 1.00 0.54 N ATOM 1085 CA GLU A 69 0.066 -4.577 12.383 1.00 0.64 C ATOM 1086 C GLU A 69 -0.407 -3.171 12.045 1.00 0.62 C ATOM 1087 O GLU A 69 -1.602 -2.958 11.863 1.00 0.65 O ATOM 1088 CB GLU A 69 0.354 -4.637 13.897 1.00 0.84 C ATOM 1089 CG GLU A 69 -0.243 -5.893 14.541 1.00 1.08 C ATOM 1090 CD GLU A 69 -1.044 -5.560 15.803 1.00 1.47 C ATOM 1091 OE1 GLU A 69 -2.255 -5.290 15.649 1.00 2.64 O ATOM 1092 OE2 GLU A 69 -0.441 -5.591 16.898 1.00 2.20 O ATOM 0 H GLU A 69 2.118 -4.832 12.112 1.00 0.54 H new ATOM 0 HA GLU A 69 -0.714 -5.293 12.125 1.00 0.64 H new ATOM 0 HB2 GLU A 69 1.431 -4.621 14.063 1.00 0.84 H new ATOM 0 HB3 GLU A 69 -0.057 -3.751 14.380 1.00 0.84 H new ATOM 0 HG2 GLU A 69 -0.890 -6.397 13.823 1.00 1.08 H new ATOM 0 HG3 GLU A 69 0.558 -6.588 14.792 1.00 1.08 H new ATOM 1099 N LEU A 70 0.503 -2.209 11.898 1.00 0.61 N ATOM 1100 CA LEU A 70 0.168 -0.916 11.335 1.00 0.65 C ATOM 1101 C LEU A 70 -0.463 -1.102 9.959 1.00 0.55 C ATOM 1102 O LEU A 70 -1.319 -0.318 9.548 1.00 0.61 O ATOM 1103 CB LEU A 70 1.463 -0.117 11.226 1.00 0.78 C ATOM 1104 CG LEU A 70 1.891 0.466 12.566 1.00 0.80 C ATOM 1105 CD1 LEU A 70 3.416 0.475 12.696 1.00 2.08 C ATOM 1106 CD2 LEU A 70 1.355 1.883 12.664 1.00 1.21 C ATOM 0 H LEU A 70 1.482 -2.309 12.165 1.00 0.61 H new ATOM 0 HA LEU A 70 -0.549 -0.389 11.965 1.00 0.65 H new ATOM 0 HB2 LEU A 70 2.254 -0.761 10.842 1.00 0.78 H new ATOM 0 HB3 LEU A 70 1.331 0.690 10.506 1.00 0.78 H new ATOM 0 HG LEU A 70 1.491 -0.148 13.373 1.00 0.80 H new ATOM 0 HD11 LEU A 70 3.696 0.896 13.662 1.00 2.08 H new ATOM 0 HD12 LEU A 70 3.794 -0.545 12.621 1.00 2.08 H new ATOM 0 HD13 LEU A 70 3.846 1.080 11.898 1.00 2.08 H new ATOM 0 HD21 LEU A 70 1.651 2.319 13.618 1.00 1.21 H new ATOM 0 HD22 LEU A 70 1.761 2.483 11.849 1.00 1.21 H new ATOM 0 HD23 LEU A 70 0.267 1.866 12.595 1.00 1.21 H new ATOM 1118 N SER A 71 -0.095 -2.176 9.254 1.00 0.50 N ATOM 1119 CA SER A 71 -0.761 -2.517 8.016 1.00 0.57 C ATOM 1120 C SER A 71 -2.285 -2.603 8.190 1.00 0.53 C ATOM 1121 O SER A 71 -3.047 -2.117 7.355 1.00 0.61 O ATOM 1122 CB SER A 71 -0.133 -3.756 7.374 1.00 0.66 C ATOM 1123 OG SER A 71 1.253 -3.817 7.640 1.00 1.65 O ATOM 0 H SER A 71 0.655 -2.812 9.525 1.00 0.50 H new ATOM 0 HA SER A 71 -0.605 -1.704 7.307 1.00 0.57 H new ATOM 0 HB2 SER A 71 -0.620 -4.654 7.755 1.00 0.66 H new ATOM 0 HB3 SER A 71 -0.300 -3.736 6.297 1.00 0.66 H new ATOM 0 HG SER A 71 1.708 -4.271 6.901 1.00 1.65 H new ATOM 1129 N LYS A 72 -2.754 -3.150 9.312 1.00 0.50 N ATOM 1130 CA LYS A 72 -4.177 -3.292 9.591 1.00 0.56 C ATOM 1131 C LYS A 72 -4.893 -1.941 9.617 1.00 0.53 C ATOM 1132 O LYS A 72 -6.072 -1.883 9.275 1.00 0.68 O ATOM 1133 CB LYS A 72 -4.354 -4.072 10.909 1.00 0.66 C ATOM 1134 CG LYS A 72 -5.743 -4.715 11.031 1.00 0.91 C ATOM 1135 CD LYS A 72 -6.790 -3.805 11.689 1.00 2.75 C ATOM 1136 CE LYS A 72 -8.161 -4.042 11.048 1.00 3.47 C ATOM 1137 NZ LYS A 72 -8.713 -5.369 11.397 1.00 3.76 N ATOM 0 H LYS A 72 -2.152 -3.507 10.054 1.00 0.50 H new ATOM 0 HA LYS A 72 -4.644 -3.856 8.783 1.00 0.56 H new ATOM 0 HB2 LYS A 72 -3.591 -4.848 10.973 1.00 0.66 H new ATOM 0 HB3 LYS A 72 -4.194 -3.398 11.750 1.00 0.66 H new ATOM 0 HG2 LYS A 72 -6.092 -4.996 10.037 1.00 0.91 H new ATOM 0 HG3 LYS A 72 -5.658 -5.634 11.611 1.00 0.91 H new ATOM 0 HD2 LYS A 72 -6.839 -4.007 12.759 1.00 2.75 H new ATOM 0 HD3 LYS A 72 -6.501 -2.760 11.574 1.00 2.75 H new ATOM 0 HE2 LYS A 72 -8.853 -3.265 11.373 1.00 3.47 H new ATOM 0 HE3 LYS A 72 -8.074 -3.959 9.965 1.00 3.47 H new ATOM 0 HZ1 LYS A 72 -9.641 -5.489 10.943 1.00 3.76 H new ATOM 0 HZ2 LYS A 72 -8.066 -6.112 11.065 1.00 3.76 H new ATOM 0 HZ3 LYS A 72 -8.820 -5.440 12.429 1.00 3.76 H new ATOM 1151 N THR A 73 -4.212 -0.856 9.995 1.00 0.44 N ATOM 1152 CA THR A 73 -4.813 0.476 10.028 1.00 0.47 C ATOM 1153 C THR A 73 -4.648 1.222 8.704 1.00 0.46 C ATOM 1154 O THR A 73 -5.205 2.300 8.525 1.00 0.64 O ATOM 1155 CB THR A 73 -4.205 1.268 11.193 1.00 0.52 C ATOM 1156 OG1 THR A 73 -2.793 1.235 11.212 1.00 2.49 O ATOM 1157 CG2 THR A 73 -4.653 0.615 12.497 1.00 2.56 C ATOM 0 H THR A 73 -3.234 -0.877 10.285 1.00 0.44 H new ATOM 0 HA THR A 73 -5.887 0.367 10.180 1.00 0.47 H new ATOM 0 HB THR A 73 -4.535 2.300 11.077 1.00 0.52 H new ATOM 0 HG1 THR A 73 -2.467 0.736 10.434 1.00 2.49 H new ATOM 0 HG21 THR A 73 -4.232 1.162 13.341 1.00 2.56 H new ATOM 0 HG22 THR A 73 -5.741 0.634 12.558 1.00 2.56 H new ATOM 0 HG23 THR A 73 -4.306 -0.418 12.525 1.00 2.56 H new ATOM 1165 N PHE A 74 -3.869 0.661 7.782 1.00 0.40 N ATOM 1166 CA PHE A 74 -3.555 1.270 6.494 1.00 0.40 C ATOM 1167 C PHE A 74 -4.360 0.655 5.359 1.00 0.40 C ATOM 1168 O PHE A 74 -4.447 1.249 4.289 1.00 0.47 O ATOM 1169 CB PHE A 74 -2.079 1.052 6.203 1.00 0.47 C ATOM 1170 CG PHE A 74 -1.089 1.697 7.124 1.00 0.49 C ATOM 1171 CD1 PHE A 74 -1.447 2.631 8.115 1.00 1.64 C ATOM 1172 CD2 PHE A 74 0.248 1.337 6.938 1.00 1.74 C ATOM 1173 CE1 PHE A 74 -0.451 3.179 8.938 1.00 1.64 C ATOM 1174 CE2 PHE A 74 1.242 1.937 7.704 1.00 1.80 C ATOM 1175 CZ PHE A 74 0.890 2.828 8.725 1.00 0.68 C ATOM 0 H PHE A 74 -3.429 -0.250 7.914 1.00 0.40 H new ATOM 0 HA PHE A 74 -3.804 2.330 6.554 1.00 0.40 H new ATOM 0 HB2 PHE A 74 -1.891 -0.022 6.206 1.00 0.47 H new ATOM 0 HB3 PHE A 74 -1.879 1.408 5.192 1.00 0.47 H new ATOM 0 HD1 PHE A 74 -2.479 2.923 8.241 1.00 1.64 H new ATOM 0 HD2 PHE A 74 0.510 0.593 6.200 1.00 1.74 H new ATOM 0 HE1 PHE A 74 -0.715 3.865 9.729 1.00 1.64 H new ATOM 0 HE2 PHE A 74 2.282 1.716 7.512 1.00 1.80 H new ATOM 0 HZ PHE A 74 1.659 3.249 9.355 1.00 0.68 H new ATOM 1185 N ILE A 75 -4.934 -0.531 5.543 1.00 0.39 N ATOM 1186 CA ILE A 75 -5.819 -1.089 4.537 1.00 0.38 C ATOM 1187 C ILE A 75 -7.010 -0.144 4.388 1.00 0.39 C ATOM 1188 O ILE A 75 -7.729 0.115 5.351 1.00 0.47 O ATOM 1189 CB ILE A 75 -6.171 -2.549 4.906 1.00 0.41 C ATOM 1190 CG1 ILE A 75 -5.688 -3.445 3.759 1.00 0.67 C ATOM 1191 CG2 ILE A 75 -7.656 -2.821 5.193 1.00 0.62 C ATOM 1192 CD1 ILE A 75 -5.648 -4.920 4.163 1.00 0.97 C ATOM 0 H ILE A 75 -4.802 -1.114 6.369 1.00 0.39 H new ATOM 0 HA ILE A 75 -5.351 -1.158 3.555 1.00 0.38 H new ATOM 0 HB ILE A 75 -5.671 -2.765 5.850 1.00 0.41 H new ATOM 0 HG12 ILE A 75 -6.348 -3.322 2.900 1.00 0.67 H new ATOM 0 HG13 ILE A 75 -4.694 -3.128 3.445 1.00 0.67 H new ATOM 0 HG21 ILE A 75 -7.792 -3.874 5.441 1.00 0.62 H new ATOM 0 HG22 ILE A 75 -7.983 -2.206 6.031 1.00 0.62 H new ATOM 0 HG23 ILE A 75 -8.248 -2.577 4.311 1.00 0.62 H new ATOM 0 HD11 ILE A 75 -5.300 -5.519 3.321 1.00 0.97 H new ATOM 0 HD12 ILE A 75 -4.968 -5.048 5.005 1.00 0.97 H new ATOM 0 HD13 ILE A 75 -6.647 -5.245 4.451 1.00 0.97 H new ATOM 1204 N ILE A 76 -7.213 0.399 3.187 1.00 0.41 N ATOM 1205 CA ILE A 76 -8.385 1.222 2.913 1.00 0.44 C ATOM 1206 C ILE A 76 -9.410 0.441 2.098 1.00 0.46 C ATOM 1207 O ILE A 76 -10.544 0.910 1.984 1.00 0.66 O ATOM 1208 CB ILE A 76 -8.003 2.575 2.276 1.00 0.44 C ATOM 1209 CG1 ILE A 76 -7.310 2.451 0.910 1.00 0.45 C ATOM 1210 CG2 ILE A 76 -7.088 3.355 3.215 1.00 0.49 C ATOM 1211 CD1 ILE A 76 -8.329 2.438 -0.220 1.00 0.66 C ATOM 0 H ILE A 76 -6.583 0.283 2.394 1.00 0.41 H new ATOM 0 HA ILE A 76 -8.859 1.472 3.862 1.00 0.44 H new ATOM 0 HB ILE A 76 -8.945 3.098 2.113 1.00 0.44 H new ATOM 0 HG12 ILE A 76 -6.619 3.283 0.772 1.00 0.45 H new ATOM 0 HG13 ILE A 76 -6.718 1.537 0.881 1.00 0.45 H new ATOM 0 HG21 ILE A 76 -6.824 4.308 2.757 1.00 0.49 H new ATOM 0 HG22 ILE A 76 -7.604 3.536 4.158 1.00 0.49 H new ATOM 0 HG23 ILE A 76 -6.182 2.779 3.402 1.00 0.49 H new ATOM 0 HD11 ILE A 76 -7.812 2.349 -1.175 1.00 0.66 H new ATOM 0 HD12 ILE A 76 -9.003 1.591 -0.092 1.00 0.66 H new ATOM 0 HD13 ILE A 76 -8.903 3.364 -0.203 1.00 0.66 H new ATOM 1223 N GLY A 77 -9.040 -0.734 1.564 1.00 0.51 N ATOM 1224 CA GLY A 77 -9.879 -1.569 0.718 1.00 0.57 C ATOM 1225 C GLY A 77 -9.146 -2.863 0.354 1.00 0.42 C ATOM 1226 O GLY A 77 -8.066 -3.140 0.875 1.00 0.42 O ATOM 0 H GLY A 77 -8.115 -1.134 1.720 1.00 0.51 H new ATOM 0 HA2 GLY A 77 -10.810 -1.803 1.235 1.00 0.57 H new ATOM 0 HA3 GLY A 77 -10.146 -1.027 -0.189 1.00 0.57 H new ATOM 1230 N GLU A 78 -9.706 -3.649 -0.565 1.00 0.43 N ATOM 1231 CA GLU A 78 -9.080 -4.861 -1.086 1.00 0.43 C ATOM 1232 C GLU A 78 -9.283 -4.881 -2.603 1.00 0.50 C ATOM 1233 O GLU A 78 -10.095 -4.106 -3.111 1.00 0.56 O ATOM 1234 CB GLU A 78 -9.712 -6.106 -0.449 1.00 0.54 C ATOM 1235 CG GLU A 78 -9.614 -6.143 1.081 1.00 2.07 C ATOM 1236 CD GLU A 78 -10.095 -7.495 1.621 1.00 2.23 C ATOM 1237 OE1 GLU A 78 -11.330 -7.660 1.772 1.00 2.83 O ATOM 1238 OE2 GLU A 78 -9.212 -8.354 1.855 1.00 2.74 O ATOM 0 H GLU A 78 -10.621 -3.458 -0.974 1.00 0.43 H new ATOM 0 HA GLU A 78 -8.017 -4.867 -0.846 1.00 0.43 H new ATOM 0 HB2 GLU A 78 -10.762 -6.155 -0.737 1.00 0.54 H new ATOM 0 HB3 GLU A 78 -9.228 -6.994 -0.855 1.00 0.54 H new ATOM 0 HG2 GLU A 78 -8.583 -5.969 1.389 1.00 2.07 H new ATOM 0 HG3 GLU A 78 -10.215 -5.340 1.509 1.00 2.07 H new ATOM 1245 N LEU A 79 -8.570 -5.744 -3.333 1.00 0.72 N ATOM 1246 CA LEU A 79 -8.753 -5.871 -4.775 1.00 0.89 C ATOM 1247 C LEU A 79 -10.088 -6.554 -5.079 1.00 0.81 C ATOM 1248 O LEU A 79 -10.480 -7.496 -4.390 1.00 0.92 O ATOM 1249 CB LEU A 79 -7.584 -6.681 -5.370 1.00 1.33 C ATOM 1250 CG LEU A 79 -6.434 -5.773 -5.821 1.00 0.68 C ATOM 1251 CD1 LEU A 79 -5.886 -4.899 -4.701 1.00 1.57 C ATOM 1252 CD2 LEU A 79 -5.281 -6.600 -6.380 1.00 1.54 C ATOM 0 H LEU A 79 -7.860 -6.365 -2.944 1.00 0.72 H new ATOM 0 HA LEU A 79 -8.766 -4.879 -5.227 1.00 0.89 H new ATOM 0 HB2 LEU A 79 -7.218 -7.390 -4.627 1.00 1.33 H new ATOM 0 HB3 LEU A 79 -7.941 -7.264 -6.219 1.00 1.33 H new ATOM 0 HG LEU A 79 -6.857 -5.125 -6.588 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.075 -4.281 -5.086 1.00 1.57 H new ATOM 0 HD12 LEU A 79 -6.680 -4.258 -4.318 1.00 1.57 H new ATOM 0 HD13 LEU A 79 -5.510 -5.531 -3.897 1.00 1.57 H new ATOM 0 HD21 LEU A 79 -4.476 -5.936 -6.694 1.00 1.54 H new ATOM 0 HD22 LEU A 79 -4.913 -7.278 -5.610 1.00 1.54 H new ATOM 0 HD23 LEU A 79 -5.629 -7.178 -7.236 1.00 1.54 H new ATOM 1264 N HIS A 80 -10.768 -6.110 -6.139 1.00 0.79 N ATOM 1265 CA HIS A 80 -11.968 -6.784 -6.631 1.00 0.92 C ATOM 1266 C HIS A 80 -11.657 -8.207 -7.127 1.00 1.00 C ATOM 1267 O HIS A 80 -10.510 -8.522 -7.455 1.00 1.01 O ATOM 1268 CB HIS A 80 -12.618 -5.955 -7.757 1.00 1.12 C ATOM 1269 CG HIS A 80 -13.820 -5.177 -7.290 1.00 1.43 C ATOM 1270 ND1 HIS A 80 -15.143 -5.484 -7.532 1.00 2.32 N ATOM 1271 CD2 HIS A 80 -13.794 -4.070 -6.492 1.00 1.29 C ATOM 1272 CE1 HIS A 80 -15.894 -4.583 -6.873 1.00 2.44 C ATOM 1273 NE2 HIS A 80 -15.115 -3.703 -6.234 1.00 1.81 N ATOM 0 H HIS A 80 -10.505 -5.282 -6.674 1.00 0.79 H new ATOM 0 HA HIS A 80 -12.667 -6.870 -5.799 1.00 0.92 H new ATOM 0 HB2 HIS A 80 -11.880 -5.264 -8.166 1.00 1.12 H new ATOM 0 HB3 HIS A 80 -12.914 -6.621 -8.567 1.00 1.12 H new ATOM 0 HD2 HIS A 80 -12.910 -3.569 -6.126 1.00 1.29 H new ATOM 0 HE1 HIS A 80 -16.974 -4.572 -6.861 1.00 2.44 H new ATOM 0 HE2 HIS A 80 -15.427 -2.915 -5.667 1.00 1.81 H new