USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=20 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= -0.102 K(o=-3.2,f=-4.8) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -3.13 K(o=-3.2,f=-7!) USER MOD Set 2.1: A 21 THR OG1 : rot 76:sc= 0.359 USER MOD Set 2.2: A 33 THR OG1 : rot -100:sc= -0.572 USER MOD Set 3.1: A 30 TYR OH : rot -45:sc= 0.00329 USER MOD Set 3.2: A 71 SER OG : rot -85:sc= 0.266 USER MOD Set 4.1: A 18 SER OG : rot 180:sc= 0.531 USER MOD Set 4.2: A 19 LYS NZ :NH3+ -172:sc= 0.58 (180deg=0) USER MOD Set 5.1: A 15 HIS : no HD1:sc= -3.14 K(o=-2.7,f=-5!) USER MOD Set 5.2: A 20 SER OG : rot 29:sc= 0.46 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 30:sc= -0.377 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0605) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.026) USER MOD Single : A 16 ASN : amide:sc= -0.625 X(o=-0.62,f=-0.76) USER MOD Single : A 17 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.49) USER MOD Single : A 26 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.3) USER MOD Single : A 27 HIS : no HD1:sc= -0.515 X(o=-0.51,f=-0.041) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -140:sc= 1.11 (180deg=-0.759) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 55 THR OG1 : rot 160:sc= 0.193 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0583 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 157:sc= -0.032 (180deg=-0.337) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.990 -2.025 0.410 1.00 0.97 N ATOM 66 CA LYS A 5 -14.076 -0.916 -0.531 1.00 0.68 C ATOM 67 C LYS A 5 -14.017 -1.356 -1.986 1.00 0.90 C ATOM 68 O LYS A 5 -14.593 -0.671 -2.819 1.00 1.93 O ATOM 69 CB LYS A 5 -12.973 0.097 -0.242 1.00 0.94 C ATOM 70 CG LYS A 5 -13.473 1.346 0.488 1.00 1.31 C ATOM 71 CD LYS A 5 -14.312 2.258 -0.404 1.00 1.93 C ATOM 72 CE LYS A 5 -14.263 3.653 0.224 1.00 2.53 C ATOM 73 NZ LYS A 5 -15.402 4.489 -0.198 1.00 3.41 N ATOM 0 HA LYS A 5 -15.054 -0.456 -0.387 1.00 0.68 H new ATOM 0 HB2 LYS A 5 -12.199 -0.381 0.359 1.00 0.94 H new ATOM 0 HB3 LYS A 5 -12.508 0.396 -1.182 1.00 0.94 H new ATOM 0 HG2 LYS A 5 -14.067 1.044 1.351 1.00 1.31 H new ATOM 0 HG3 LYS A 5 -12.618 1.905 0.869 1.00 1.31 H new ATOM 0 HD2 LYS A 5 -13.916 2.277 -1.420 1.00 1.93 H new ATOM 0 HD3 LYS A 5 -15.339 1.898 -0.468 1.00 1.93 H new ATOM 0 HE2 LYS A 5 -14.263 3.562 1.310 1.00 2.53 H new ATOM 0 HE3 LYS A 5 -13.330 4.144 -0.055 1.00 2.53 H new ATOM 0 HZ1 LYS A 5 -15.330 5.425 0.250 1.00 3.41 H new ATOM 0 HZ2 LYS A 5 -15.388 4.598 -1.232 1.00 3.41 H new ATOM 0 HZ3 LYS A 5 -16.292 4.034 0.090 1.00 3.41 H new ATOM 87 N TYR A 6 -13.361 -2.488 -2.266 1.00 0.70 N ATOM 88 CA TYR A 6 -13.229 -3.095 -3.578 1.00 0.66 C ATOM 89 C TYR A 6 -12.865 -2.084 -4.663 1.00 0.60 C ATOM 90 O TYR A 6 -13.729 -1.590 -5.379 1.00 0.74 O ATOM 91 CB TYR A 6 -14.512 -3.867 -3.881 1.00 0.76 C ATOM 92 CG TYR A 6 -14.865 -4.909 -2.834 1.00 0.93 C ATOM 93 CD1 TYR A 6 -13.969 -5.958 -2.551 1.00 1.56 C ATOM 94 CD2 TYR A 6 -16.089 -4.829 -2.140 1.00 2.47 C ATOM 95 CE1 TYR A 6 -14.306 -6.932 -1.595 1.00 1.63 C ATOM 96 CE2 TYR A 6 -16.433 -5.804 -1.186 1.00 2.90 C ATOM 97 CZ TYR A 6 -15.540 -6.867 -0.914 1.00 1.84 C ATOM 98 OH TYR A 6 -15.863 -7.828 -0.002 1.00 2.35 O ATOM 0 H TYR A 6 -12.887 -3.026 -1.541 1.00 0.70 H new ATOM 0 HA TYR A 6 -12.390 -3.791 -3.572 1.00 0.66 H new ATOM 0 HB2 TYR A 6 -15.337 -3.160 -3.969 1.00 0.76 H new ATOM 0 HB3 TYR A 6 -14.409 -4.359 -4.848 1.00 0.76 H new ATOM 0 HD1 TYR A 6 -13.023 -6.014 -3.069 1.00 1.56 H new ATOM 0 HD2 TYR A 6 -16.768 -4.013 -2.342 1.00 2.47 H new ATOM 0 HE1 TYR A 6 -13.616 -7.735 -1.381 1.00 1.63 H new ATOM 0 HE2 TYR A 6 -17.376 -5.741 -0.663 1.00 2.90 H new ATOM 0 HH TYR A 6 -16.746 -7.636 0.377 1.00 2.35 H new ATOM 108 N TYR A 7 -11.572 -1.792 -4.826 1.00 0.47 N ATOM 109 CA TYR A 7 -11.099 -0.885 -5.833 1.00 0.47 C ATOM 110 C TYR A 7 -10.520 -1.687 -6.991 1.00 0.47 C ATOM 111 O TYR A 7 -10.015 -2.799 -6.812 1.00 0.47 O ATOM 112 CB TYR A 7 -10.048 0.000 -5.174 1.00 0.43 C ATOM 113 CG TYR A 7 -10.639 1.128 -4.348 1.00 0.49 C ATOM 114 CD1 TYR A 7 -11.320 2.168 -5.001 1.00 2.11 C ATOM 115 CD2 TYR A 7 -10.525 1.148 -2.946 1.00 1.66 C ATOM 116 CE1 TYR A 7 -11.875 3.236 -4.279 1.00 2.22 C ATOM 117 CE2 TYR A 7 -11.090 2.209 -2.210 1.00 1.62 C ATOM 118 CZ TYR A 7 -11.768 3.256 -2.872 1.00 0.74 C ATOM 119 OH TYR A 7 -12.261 4.310 -2.158 1.00 0.89 O ATOM 0 H TYR A 7 -10.831 -2.190 -4.250 1.00 0.47 H new ATOM 0 HA TYR A 7 -11.897 -0.262 -6.236 1.00 0.47 H new ATOM 0 HB2 TYR A 7 -9.415 -0.615 -4.534 1.00 0.43 H new ATOM 0 HB3 TYR A 7 -9.405 0.423 -5.946 1.00 0.43 H new ATOM 0 HD1 TYR A 7 -11.418 2.146 -6.076 1.00 2.11 H new ATOM 0 HD2 TYR A 7 -10.005 0.351 -2.434 1.00 1.66 H new ATOM 0 HE1 TYR A 7 -12.381 4.037 -4.797 1.00 2.22 H new ATOM 0 HE2 TYR A 7 -11.004 2.221 -1.134 1.00 1.62 H new ATOM 0 HH TYR A 7 -13.026 4.697 -2.633 1.00 0.89 H new ATOM 129 N THR A 8 -10.588 -1.117 -8.189 1.00 0.54 N ATOM 130 CA THR A 8 -9.986 -1.699 -9.371 1.00 0.64 C ATOM 131 C THR A 8 -8.553 -1.207 -9.467 1.00 0.59 C ATOM 132 O THR A 8 -8.229 -0.150 -8.927 1.00 0.56 O ATOM 133 CB THR A 8 -10.769 -1.240 -10.604 1.00 0.80 C ATOM 134 OG1 THR A 8 -10.852 0.170 -10.595 1.00 0.91 O ATOM 135 CG2 THR A 8 -12.171 -1.847 -10.604 1.00 0.89 C ATOM 0 H THR A 8 -11.066 -0.233 -8.363 1.00 0.54 H new ATOM 0 HA THR A 8 -10.004 -2.787 -9.315 1.00 0.64 H new ATOM 0 HB THR A 8 -10.253 -1.574 -11.504 1.00 0.80 H new ATOM 0 HG1 THR A 8 -11.351 0.473 -11.382 1.00 0.91 H new ATOM 0 HG21 THR A 8 -12.713 -1.510 -11.487 1.00 0.89 H new ATOM 0 HG22 THR A 8 -12.097 -2.934 -10.617 1.00 0.89 H new ATOM 0 HG23 THR A 8 -12.705 -1.530 -9.708 1.00 0.89 H new ATOM 143 N LEU A 9 -7.706 -1.923 -10.214 1.00 0.66 N ATOM 144 CA LEU A 9 -6.330 -1.510 -10.447 1.00 0.66 C ATOM 145 C LEU A 9 -6.278 -0.046 -10.872 1.00 0.61 C ATOM 146 O LEU A 9 -5.462 0.705 -10.349 1.00 0.59 O ATOM 147 CB LEU A 9 -5.629 -2.387 -11.500 1.00 0.78 C ATOM 148 CG LEU A 9 -5.671 -3.902 -11.253 1.00 0.86 C ATOM 149 CD1 LEU A 9 -5.431 -4.219 -9.782 1.00 0.97 C ATOM 150 CD2 LEU A 9 -7.005 -4.510 -11.693 1.00 1.02 C ATOM 0 H LEU A 9 -7.959 -2.800 -10.669 1.00 0.66 H new ATOM 0 HA LEU A 9 -5.795 -1.635 -9.505 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -6.081 -2.185 -12.471 1.00 0.78 H new ATOM 0 HB3 LEU A 9 -4.586 -2.079 -11.564 1.00 0.78 H new ATOM 0 HG LEU A 9 -4.875 -4.344 -11.852 1.00 0.86 H new ATOM 0 HD11 LEU A 9 -5.465 -5.298 -9.632 1.00 0.97 H new ATOM 0 HD12 LEU A 9 -4.453 -3.842 -9.484 1.00 0.97 H new ATOM 0 HD13 LEU A 9 -6.203 -3.744 -9.177 1.00 0.97 H new ATOM 0 HD21 LEU A 9 -6.996 -5.583 -11.502 1.00 1.02 H new ATOM 0 HD22 LEU A 9 -7.818 -4.048 -11.132 1.00 1.02 H new ATOM 0 HD23 LEU A 9 -7.152 -4.332 -12.758 1.00 1.02 H new ATOM 162 N GLU A 10 -7.152 0.365 -11.796 1.00 0.65 N ATOM 163 CA GLU A 10 -7.217 1.745 -12.262 1.00 0.66 C ATOM 164 C GLU A 10 -7.376 2.710 -11.092 1.00 0.58 C ATOM 165 O GLU A 10 -6.639 3.690 -11.022 1.00 0.67 O ATOM 166 CB GLU A 10 -8.355 1.908 -13.275 1.00 0.77 C ATOM 167 CG GLU A 10 -8.452 3.360 -13.778 1.00 2.16 C ATOM 168 CD GLU A 10 -8.479 3.437 -15.302 1.00 2.37 C ATOM 169 OE1 GLU A 10 -7.411 3.167 -15.895 1.00 3.22 O ATOM 170 OE2 GLU A 10 -9.553 3.773 -15.847 1.00 2.82 O ATOM 0 H GLU A 10 -7.832 -0.253 -12.239 1.00 0.65 H new ATOM 0 HA GLU A 10 -6.278 1.988 -12.760 1.00 0.66 H new ATOM 0 HB2 GLU A 10 -8.192 1.238 -14.119 1.00 0.77 H new ATOM 0 HB3 GLU A 10 -9.299 1.616 -12.815 1.00 0.77 H new ATOM 0 HG2 GLU A 10 -9.353 3.824 -13.376 1.00 2.16 H new ATOM 0 HG3 GLU A 10 -7.604 3.932 -13.401 1.00 2.16 H new ATOM 177 N GLU A 11 -8.275 2.436 -10.145 1.00 0.51 N ATOM 178 CA GLU A 11 -8.464 3.324 -9.019 1.00 0.47 C ATOM 179 C GLU A 11 -7.169 3.456 -8.235 1.00 0.42 C ATOM 180 O GLU A 11 -6.745 4.564 -7.940 1.00 0.43 O ATOM 181 CB GLU A 11 -9.586 2.800 -8.124 1.00 0.53 C ATOM 182 CG GLU A 11 -10.955 3.041 -8.750 1.00 1.62 C ATOM 183 CD GLU A 11 -11.253 4.534 -8.910 1.00 1.43 C ATOM 184 OE1 GLU A 11 -11.634 5.150 -7.892 1.00 1.55 O ATOM 185 OE2 GLU A 11 -11.068 5.039 -10.041 1.00 2.55 O ATOM 0 H GLU A 11 -8.875 1.611 -10.143 1.00 0.51 H new ATOM 0 HA GLU A 11 -8.746 4.311 -9.386 1.00 0.47 H new ATOM 0 HB2 GLU A 11 -9.446 1.733 -7.950 1.00 0.53 H new ATOM 0 HB3 GLU A 11 -9.537 3.291 -7.152 1.00 0.53 H new ATOM 0 HG2 GLU A 11 -10.999 2.555 -9.725 1.00 1.62 H new ATOM 0 HG3 GLU A 11 -11.724 2.581 -8.129 1.00 1.62 H new ATOM 192 N ILE A 12 -6.479 2.356 -7.942 1.00 0.42 N ATOM 193 CA ILE A 12 -5.260 2.444 -7.134 1.00 0.45 C ATOM 194 C ILE A 12 -4.174 3.198 -7.916 1.00 0.46 C ATOM 195 O ILE A 12 -3.354 3.932 -7.353 1.00 0.48 O ATOM 196 CB ILE A 12 -4.843 1.028 -6.701 1.00 0.53 C ATOM 197 CG1 ILE A 12 -6.028 0.423 -5.928 1.00 0.46 C ATOM 198 CG2 ILE A 12 -3.582 0.997 -5.814 1.00 0.69 C ATOM 199 CD1 ILE A 12 -6.374 -0.925 -6.531 1.00 0.69 C ATOM 0 H ILE A 12 -6.732 1.415 -8.242 1.00 0.42 H new ATOM 0 HA ILE A 12 -5.431 3.017 -6.223 1.00 0.45 H new ATOM 0 HB ILE A 12 -4.592 0.458 -7.596 1.00 0.53 H new ATOM 0 HG12 ILE A 12 -5.772 0.310 -4.875 1.00 0.46 H new ATOM 0 HG13 ILE A 12 -6.889 1.090 -5.977 1.00 0.46 H new ATOM 0 HG21 ILE A 12 -3.349 -0.034 -5.548 1.00 0.69 H new ATOM 0 HG22 ILE A 12 -2.743 1.430 -6.359 1.00 0.69 H new ATOM 0 HG23 ILE A 12 -3.761 1.574 -4.907 1.00 0.69 H new ATOM 0 HD11 ILE A 12 -7.213 -1.361 -5.989 1.00 0.69 H new ATOM 0 HD12 ILE A 12 -6.646 -0.796 -7.579 1.00 0.69 H new ATOM 0 HD13 ILE A 12 -5.512 -1.588 -6.459 1.00 0.69 H new ATOM 211 N LYS A 13 -4.204 3.076 -9.242 1.00 0.48 N ATOM 212 CA LYS A 13 -3.308 3.789 -10.134 1.00 0.53 C ATOM 213 C LYS A 13 -3.746 5.248 -10.312 1.00 0.60 C ATOM 214 O LYS A 13 -2.929 6.064 -10.726 1.00 1.02 O ATOM 215 CB LYS A 13 -3.232 3.009 -11.454 1.00 0.63 C ATOM 216 CG LYS A 13 -2.430 1.704 -11.244 1.00 0.95 C ATOM 217 CD LYS A 13 -3.053 0.465 -11.907 1.00 0.91 C ATOM 218 CE LYS A 13 -2.089 -0.224 -12.872 1.00 1.43 C ATOM 219 NZ LYS A 13 -2.797 -1.193 -13.740 1.00 1.94 N ATOM 0 H LYS A 13 -4.863 2.469 -9.728 1.00 0.48 H new ATOM 0 HA LYS A 13 -2.306 3.845 -9.710 1.00 0.53 H new ATOM 0 HB2 LYS A 13 -4.236 2.777 -11.808 1.00 0.63 H new ATOM 0 HB3 LYS A 13 -2.756 3.620 -12.221 1.00 0.63 H new ATOM 0 HG2 LYS A 13 -1.423 1.843 -11.636 1.00 0.95 H new ATOM 0 HG3 LYS A 13 -2.333 1.519 -10.174 1.00 0.95 H new ATOM 0 HD2 LYS A 13 -3.358 -0.242 -11.136 1.00 0.91 H new ATOM 0 HD3 LYS A 13 -3.954 0.758 -12.445 1.00 0.91 H new ATOM 0 HE2 LYS A 13 -1.592 0.525 -13.489 1.00 1.43 H new ATOM 0 HE3 LYS A 13 -1.312 -0.739 -12.307 1.00 1.43 H new ATOM 0 HZ1 LYS A 13 -2.146 -1.544 -14.472 1.00 1.94 H new ATOM 0 HZ2 LYS A 13 -3.135 -1.991 -13.165 1.00 1.94 H new ATOM 0 HZ3 LYS A 13 -3.608 -0.725 -14.193 1.00 1.94 H new ATOM 233 N LYS A 14 -4.967 5.614 -9.908 1.00 0.51 N ATOM 234 CA LYS A 14 -5.464 6.987 -9.813 1.00 0.60 C ATOM 235 C LYS A 14 -5.058 7.676 -8.506 1.00 0.60 C ATOM 236 O LYS A 14 -5.533 8.778 -8.243 1.00 0.96 O ATOM 237 CB LYS A 14 -7.001 7.005 -9.955 1.00 0.69 C ATOM 238 CG LYS A 14 -7.458 7.347 -11.372 1.00 1.13 C ATOM 239 CD LYS A 14 -8.944 7.725 -11.326 1.00 1.88 C ATOM 240 CE LYS A 14 -9.484 8.026 -12.724 1.00 2.79 C ATOM 241 NZ LYS A 14 -8.891 9.258 -13.291 1.00 3.52 N ATOM 0 H LYS A 14 -5.667 4.928 -9.626 1.00 0.51 H new ATOM 0 HA LYS A 14 -5.006 7.546 -10.629 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -7.399 6.030 -9.675 1.00 0.69 H new ATOM 0 HB3 LYS A 14 -7.418 7.732 -9.258 1.00 0.69 H new ATOM 0 HG2 LYS A 14 -6.869 8.173 -11.771 1.00 1.13 H new ATOM 0 HG3 LYS A 14 -7.304 6.496 -12.036 1.00 1.13 H new ATOM 0 HD2 LYS A 14 -9.515 6.910 -10.881 1.00 1.88 H new ATOM 0 HD3 LYS A 14 -9.080 8.597 -10.686 1.00 1.88 H new ATOM 0 HE2 LYS A 14 -9.273 7.184 -13.384 1.00 2.79 H new ATOM 0 HE3 LYS A 14 -10.568 8.132 -12.680 1.00 2.79 H new ATOM 0 HZ1 LYS A 14 -9.344 9.474 -14.202 1.00 3.52 H new ATOM 0 HZ2 LYS A 14 -9.041 10.050 -12.633 1.00 3.52 H new ATOM 0 HZ3 LYS A 14 -7.871 9.117 -13.437 1.00 3.52 H new ATOM 255 N HIS A 15 -4.210 7.065 -7.675 1.00 0.50 N ATOM 256 CA HIS A 15 -3.646 7.744 -6.516 1.00 0.65 C ATOM 257 C HIS A 15 -2.168 8.010 -6.801 1.00 1.05 C ATOM 258 O HIS A 15 -1.839 8.557 -7.843 1.00 2.65 O ATOM 259 CB HIS A 15 -3.949 6.937 -5.247 1.00 0.89 C ATOM 260 CG HIS A 15 -5.429 6.931 -4.966 1.00 0.88 C ATOM 261 ND1 HIS A 15 -6.131 7.944 -4.354 1.00 1.24 N ATOM 262 CD2 HIS A 15 -6.334 5.986 -5.364 1.00 0.80 C ATOM 263 CE1 HIS A 15 -7.429 7.596 -4.363 1.00 1.29 C ATOM 264 NE2 HIS A 15 -7.602 6.430 -4.992 1.00 0.99 N ATOM 0 H HIS A 15 -3.901 6.099 -7.787 1.00 0.50 H new ATOM 0 HA HIS A 15 -4.101 8.717 -6.332 1.00 0.65 H new ATOM 0 HB2 HIS A 15 -3.591 5.914 -5.365 1.00 0.89 H new ATOM 0 HB3 HIS A 15 -3.414 7.366 -4.400 1.00 0.89 H new ATOM 0 HD2 HIS A 15 -6.107 5.062 -5.875 1.00 0.80 H new ATOM 0 HE1 HIS A 15 -8.224 8.179 -3.922 1.00 1.29 H new ATOM 0 HE2 HIS A 15 -8.489 5.957 -5.166 1.00 0.99 H new ATOM 272 N ASN A 16 -1.257 7.615 -5.913 1.00 0.92 N ATOM 273 CA ASN A 16 0.185 7.781 -6.098 1.00 0.88 C ATOM 274 C ASN A 16 0.636 9.193 -6.514 1.00 0.88 C ATOM 275 O ASN A 16 1.542 9.354 -7.331 1.00 1.34 O ATOM 276 CB ASN A 16 0.757 6.649 -6.981 1.00 1.05 C ATOM 277 CG ASN A 16 0.198 6.581 -8.400 1.00 1.15 C ATOM 278 OD1 ASN A 16 0.759 7.144 -9.332 1.00 2.00 O ATOM 279 ND2 ASN A 16 -0.894 5.849 -8.602 1.00 1.92 N ATOM 0 H ASN A 16 -1.503 7.164 -5.032 1.00 0.92 H new ATOM 0 HA ASN A 16 0.631 7.682 -5.108 1.00 0.88 H new ATOM 0 HB2 ASN A 16 1.839 6.768 -7.040 1.00 1.05 H new ATOM 0 HB3 ASN A 16 0.568 5.696 -6.488 1.00 1.05 H new ATOM 0 HD21 ASN A 16 -1.275 5.751 -9.543 1.00 1.92 H new ATOM 0 HD22 ASN A 16 -1.350 5.386 -7.816 1.00 1.92 H new ATOM 286 N HIS A 17 0.077 10.228 -5.876 1.00 0.69 N ATOM 287 CA HIS A 17 0.342 11.617 -6.243 1.00 0.91 C ATOM 288 C HIS A 17 1.183 12.329 -5.175 1.00 1.28 C ATOM 289 O HIS A 17 2.400 12.420 -5.302 1.00 2.80 O ATOM 290 CB HIS A 17 -0.980 12.343 -6.524 1.00 0.97 C ATOM 291 CG HIS A 17 -1.777 11.767 -7.665 1.00 1.25 C ATOM 292 ND1 HIS A 17 -1.396 11.705 -8.988 1.00 2.65 N ATOM 293 CD2 HIS A 17 -3.028 11.223 -7.565 1.00 1.23 C ATOM 294 CE1 HIS A 17 -2.412 11.143 -9.669 1.00 3.21 C ATOM 295 NE2 HIS A 17 -3.439 10.868 -8.852 1.00 2.25 N ATOM 0 H HIS A 17 -0.569 10.123 -5.094 1.00 0.69 H new ATOM 0 HA HIS A 17 0.935 11.633 -7.158 1.00 0.91 H new ATOM 0 HB2 HIS A 17 -1.592 12.320 -5.622 1.00 0.97 H new ATOM 0 HB3 HIS A 17 -0.767 13.390 -6.738 1.00 0.97 H new ATOM 0 HD2 HIS A 17 -3.595 11.092 -6.655 1.00 1.23 H new ATOM 0 HE1 HIS A 17 -2.401 10.941 -10.730 1.00 3.21 H new ATOM 0 HE2 HIS A 17 -4.343 10.477 -9.118 1.00 2.25 H new ATOM 303 N SER A 18 0.535 12.859 -4.130 1.00 1.04 N ATOM 304 CA SER A 18 1.186 13.624 -3.060 1.00 1.14 C ATOM 305 C SER A 18 0.324 13.660 -1.795 1.00 1.03 C ATOM 306 O SER A 18 0.842 13.729 -0.683 1.00 1.85 O ATOM 307 CB SER A 18 1.408 15.067 -3.535 1.00 1.60 C ATOM 308 OG SER A 18 2.137 15.834 -2.591 1.00 2.26 O ATOM 0 H SER A 18 -0.473 12.767 -4.003 1.00 1.04 H new ATOM 0 HA SER A 18 2.133 13.138 -2.827 1.00 1.14 H new ATOM 0 HB2 SER A 18 1.944 15.057 -4.484 1.00 1.60 H new ATOM 0 HB3 SER A 18 0.443 15.540 -3.718 1.00 1.60 H new ATOM 0 HG SER A 18 2.258 16.745 -2.933 1.00 2.26 H new ATOM 314 N LYS A 19 -1.003 13.631 -1.954 1.00 0.99 N ATOM 315 CA LYS A 19 -1.956 13.560 -0.854 1.00 1.02 C ATOM 316 C LYS A 19 -2.696 12.217 -0.881 1.00 0.98 C ATOM 317 O LYS A 19 -3.667 12.040 -0.154 1.00 1.45 O ATOM 318 CB LYS A 19 -2.923 14.760 -0.920 1.00 1.52 C ATOM 319 CG LYS A 19 -2.563 15.888 0.061 1.00 2.64 C ATOM 320 CD LYS A 19 -1.322 16.684 -0.368 1.00 3.49 C ATOM 321 CE LYS A 19 -0.163 16.478 0.612 1.00 5.10 C ATOM 322 NZ LYS A 19 1.138 16.843 0.011 1.00 6.45 N ATOM 0 H LYS A 19 -1.448 13.657 -2.871 1.00 0.99 H new ATOM 0 HA LYS A 19 -1.425 13.617 0.096 1.00 1.02 H new ATOM 0 HB2 LYS A 19 -2.927 15.158 -1.935 1.00 1.52 H new ATOM 0 HB3 LYS A 19 -3.935 14.414 -0.709 1.00 1.52 H new ATOM 0 HG2 LYS A 19 -3.410 16.568 0.151 1.00 2.64 H new ATOM 0 HG3 LYS A 19 -2.390 15.461 1.049 1.00 2.64 H new ATOM 0 HD2 LYS A 19 -1.016 16.374 -1.367 1.00 3.49 H new ATOM 0 HD3 LYS A 19 -1.569 17.744 -0.425 1.00 3.49 H new ATOM 0 HE2 LYS A 19 -0.332 17.079 1.505 1.00 5.10 H new ATOM 0 HE3 LYS A 19 -0.137 15.436 0.929 1.00 5.10 H new ATOM 0 HZ1 LYS A 19 1.907 16.564 0.653 1.00 6.45 H new ATOM 0 HZ2 LYS A 19 1.250 16.352 -0.899 1.00 6.45 H new ATOM 0 HZ3 LYS A 19 1.173 17.871 -0.144 1.00 6.45 H new ATOM 336 N SER A 20 -2.274 11.278 -1.732 1.00 0.77 N ATOM 337 CA SER A 20 -2.830 9.937 -1.752 1.00 0.78 C ATOM 338 C SER A 20 -1.765 8.982 -2.279 1.00 0.87 C ATOM 339 O SER A 20 -1.292 9.161 -3.405 1.00 1.86 O ATOM 340 CB SER A 20 -4.093 9.897 -2.608 1.00 0.88 C ATOM 341 OG SER A 20 -3.854 10.218 -3.966 1.00 2.62 O ATOM 0 H SER A 20 -1.539 11.433 -2.422 1.00 0.77 H new ATOM 0 HA SER A 20 -3.116 9.632 -0.746 1.00 0.78 H new ATOM 0 HB2 SER A 20 -4.534 8.902 -2.548 1.00 0.88 H new ATOM 0 HB3 SER A 20 -4.824 10.595 -2.199 1.00 0.88 H new ATOM 0 HG SER A 20 -2.941 9.957 -4.208 1.00 2.62 H new ATOM 347 N THR A 21 -1.402 7.978 -1.490 1.00 0.44 N ATOM 348 CA THR A 21 -0.346 7.037 -1.785 1.00 0.34 C ATOM 349 C THR A 21 -0.877 5.670 -1.412 1.00 0.29 C ATOM 350 O THR A 21 -0.807 5.261 -0.253 1.00 0.35 O ATOM 351 CB THR A 21 0.911 7.385 -0.990 1.00 0.36 C ATOM 352 OG1 THR A 21 1.211 8.755 -1.170 1.00 0.74 O ATOM 353 CG2 THR A 21 2.066 6.504 -1.458 1.00 0.46 C ATOM 0 H THR A 21 -1.857 7.796 -0.595 1.00 0.44 H new ATOM 0 HA THR A 21 -0.065 7.063 -2.838 1.00 0.34 H new ATOM 0 HB THR A 21 0.748 7.203 0.072 1.00 0.36 H new ATOM 0 HG1 THR A 21 0.597 9.298 -0.632 1.00 0.74 H new ATOM 0 HG21 THR A 21 2.964 6.751 -0.892 1.00 0.46 H new ATOM 0 HG22 THR A 21 1.812 5.456 -1.298 1.00 0.46 H new ATOM 0 HG23 THR A 21 2.247 6.675 -2.519 1.00 0.46 H new ATOM 361 N TRP A 22 -1.501 5.012 -2.382 1.00 0.29 N ATOM 362 CA TRP A 22 -1.987 3.665 -2.189 1.00 0.30 C ATOM 363 C TRP A 22 -0.930 2.717 -2.701 1.00 0.30 C ATOM 364 O TRP A 22 0.009 3.154 -3.356 1.00 0.34 O ATOM 365 CB TRP A 22 -3.304 3.473 -2.935 1.00 0.35 C ATOM 366 CG TRP A 22 -4.448 4.250 -2.380 1.00 0.29 C ATOM 367 CD1 TRP A 22 -4.380 5.198 -1.419 1.00 0.36 C ATOM 368 CD2 TRP A 22 -5.857 4.138 -2.717 1.00 0.31 C ATOM 369 NE1 TRP A 22 -5.634 5.692 -1.163 1.00 0.45 N ATOM 370 CE2 TRP A 22 -6.587 5.085 -1.942 1.00 0.41 C ATOM 371 CE3 TRP A 22 -6.590 3.325 -3.604 1.00 0.34 C ATOM 372 CZ2 TRP A 22 -7.970 5.247 -2.056 1.00 0.50 C ATOM 373 CZ3 TRP A 22 -7.976 3.501 -3.761 1.00 0.43 C ATOM 374 CH2 TRP A 22 -8.657 4.468 -2.998 1.00 0.50 C ATOM 0 H TRP A 22 -1.679 5.397 -3.310 1.00 0.29 H new ATOM 0 HA TRP A 22 -2.177 3.469 -1.134 1.00 0.30 H new ATOM 0 HB2 TRP A 22 -3.161 3.756 -3.978 1.00 0.35 H new ATOM 0 HB3 TRP A 22 -3.562 2.414 -2.925 1.00 0.35 H new ATOM 0 HD1 TRP A 22 -3.474 5.519 -0.926 1.00 0.36 H new ATOM 0 HE1 TRP A 22 -5.834 6.421 -0.478 1.00 0.45 H new ATOM 0 HE3 TRP A 22 -6.082 2.558 -4.170 1.00 0.34 H new ATOM 0 HZ2 TRP A 22 -8.497 5.955 -1.434 1.00 0.50 H new ATOM 0 HZ3 TRP A 22 -8.519 2.893 -4.469 1.00 0.43 H new ATOM 0 HH2 TRP A 22 -9.718 4.611 -3.139 1.00 0.50 H new ATOM 385 N LEU A 23 -1.092 1.428 -2.441 1.00 0.32 N ATOM 386 CA LEU A 23 -0.219 0.382 -2.930 1.00 0.35 C ATOM 387 C LEU A 23 -0.926 -0.951 -2.741 1.00 0.39 C ATOM 388 O LEU A 23 -1.956 -1.025 -2.067 1.00 0.46 O ATOM 389 CB LEU A 23 1.158 0.471 -2.249 1.00 0.37 C ATOM 390 CG LEU A 23 1.154 0.652 -0.722 1.00 0.40 C ATOM 391 CD1 LEU A 23 0.845 -0.662 -0.023 1.00 0.50 C ATOM 392 CD2 LEU A 23 2.536 1.144 -0.264 1.00 0.48 C ATOM 0 H LEU A 23 -1.858 1.075 -1.867 1.00 0.32 H new ATOM 0 HA LEU A 23 -0.015 0.495 -3.995 1.00 0.35 H new ATOM 0 HB2 LEU A 23 1.715 -0.436 -2.484 1.00 0.37 H new ATOM 0 HB3 LEU A 23 1.705 1.304 -2.691 1.00 0.37 H new ATOM 0 HG LEU A 23 0.385 1.380 -0.463 1.00 0.40 H new ATOM 0 HD11 LEU A 23 0.848 -0.509 1.056 1.00 0.50 H new ATOM 0 HD12 LEU A 23 -0.136 -1.019 -0.337 1.00 0.50 H new ATOM 0 HD13 LEU A 23 1.601 -1.401 -0.287 1.00 0.50 H new ATOM 0 HD21 LEU A 23 2.536 1.273 0.818 1.00 0.48 H new ATOM 0 HD22 LEU A 23 3.294 0.411 -0.542 1.00 0.48 H new ATOM 0 HD23 LEU A 23 2.760 2.097 -0.743 1.00 0.48 H new ATOM 404 N ILE A 24 -0.371 -2.000 -3.337 1.00 0.38 N ATOM 405 CA ILE A 24 -0.957 -3.320 -3.343 1.00 0.42 C ATOM 406 C ILE A 24 0.041 -4.197 -2.597 1.00 0.46 C ATOM 407 O ILE A 24 1.015 -4.674 -3.181 1.00 0.56 O ATOM 408 CB ILE A 24 -1.147 -3.807 -4.793 1.00 0.47 C ATOM 409 CG1 ILE A 24 -2.184 -2.926 -5.508 1.00 0.46 C ATOM 410 CG2 ILE A 24 -1.572 -5.285 -4.788 1.00 0.62 C ATOM 411 CD1 ILE A 24 -2.098 -3.025 -7.034 1.00 1.80 C ATOM 0 H ILE A 24 0.516 -1.948 -3.837 1.00 0.38 H new ATOM 0 HA ILE A 24 -1.941 -3.344 -2.874 1.00 0.42 H new ATOM 0 HB ILE A 24 -0.206 -3.725 -5.337 1.00 0.47 H new ATOM 0 HG12 ILE A 24 -3.184 -3.216 -5.186 1.00 0.46 H new ATOM 0 HG13 ILE A 24 -2.041 -1.888 -5.207 1.00 0.46 H new ATOM 0 HG21 ILE A 24 -1.706 -5.628 -5.814 1.00 0.62 H new ATOM 0 HG22 ILE A 24 -0.801 -5.884 -4.303 1.00 0.62 H new ATOM 0 HG23 ILE A 24 -2.510 -5.392 -4.244 1.00 0.62 H new ATOM 0 HD11 ILE A 24 -2.854 -2.381 -7.484 1.00 1.80 H new ATOM 0 HD12 ILE A 24 -1.109 -2.708 -7.364 1.00 1.80 H new ATOM 0 HD13 ILE A 24 -2.270 -4.056 -7.342 1.00 1.80 H new ATOM 423 N LEU A 25 -0.154 -4.370 -1.293 1.00 0.51 N ATOM 424 CA LEU A 25 0.676 -5.254 -0.500 1.00 0.53 C ATOM 425 C LEU A 25 -0.122 -6.504 -0.200 1.00 0.66 C ATOM 426 O LEU A 25 -0.964 -6.478 0.679 1.00 1.13 O ATOM 427 CB LEU A 25 1.135 -4.539 0.781 1.00 0.55 C ATOM 428 CG LEU A 25 2.436 -3.786 0.510 1.00 0.53 C ATOM 429 CD1 LEU A 25 2.736 -2.763 1.603 1.00 0.62 C ATOM 430 CD2 LEU A 25 3.589 -4.767 0.451 1.00 0.69 C ATOM 0 H LEU A 25 -0.889 -3.901 -0.764 1.00 0.51 H new ATOM 0 HA LEU A 25 1.578 -5.534 -1.045 1.00 0.53 H new ATOM 0 HB2 LEU A 25 0.365 -3.845 1.118 1.00 0.55 H new ATOM 0 HB3 LEU A 25 1.283 -5.264 1.581 1.00 0.55 H new ATOM 0 HG LEU A 25 2.318 -3.263 -0.439 1.00 0.53 H new ATOM 0 HD11 LEU A 25 3.669 -2.249 1.374 1.00 0.62 H new ATOM 0 HD12 LEU A 25 1.925 -2.037 1.654 1.00 0.62 H new ATOM 0 HD13 LEU A 25 2.829 -3.272 2.562 1.00 0.62 H new ATOM 0 HD21 LEU A 25 4.516 -4.228 0.258 1.00 0.69 H new ATOM 0 HD22 LEU A 25 3.667 -5.294 1.402 1.00 0.69 H new ATOM 0 HD23 LEU A 25 3.414 -5.486 -0.349 1.00 0.69 H new ATOM 442 N HIS A 26 0.124 -7.603 -0.906 1.00 0.55 N ATOM 443 CA HIS A 26 -0.606 -8.848 -0.686 1.00 0.59 C ATOM 444 C HIS A 26 -2.093 -8.699 -1.041 1.00 0.63 C ATOM 445 O HIS A 26 -2.927 -8.676 -0.143 1.00 1.19 O ATOM 446 CB HIS A 26 -0.450 -9.355 0.768 1.00 0.66 C ATOM 447 CG HIS A 26 0.950 -9.342 1.326 1.00 1.11 C ATOM 448 ND1 HIS A 26 1.864 -10.369 1.251 1.00 1.81 N ATOM 449 CD2 HIS A 26 1.512 -8.339 2.073 1.00 1.38 C ATOM 450 CE1 HIS A 26 2.965 -9.978 1.918 1.00 2.36 C ATOM 451 NE2 HIS A 26 2.789 -8.759 2.454 1.00 2.11 N ATOM 0 H HIS A 26 0.829 -7.657 -1.641 1.00 0.55 H new ATOM 0 HA HIS A 26 -0.167 -9.591 -1.352 1.00 0.59 H new ATOM 0 HB2 HIS A 26 -1.083 -8.746 1.414 1.00 0.66 H new ATOM 0 HB3 HIS A 26 -0.831 -10.375 0.819 1.00 0.66 H new ATOM 0 HD2 HIS A 26 1.051 -7.395 2.322 1.00 1.38 H new ATOM 0 HE1 HIS A 26 3.867 -10.564 2.010 1.00 2.36 H new ATOM 0 HE2 HIS A 26 3.456 -8.242 3.026 1.00 2.11 H new ATOM 459 N HIS A 27 -2.436 -8.703 -2.339 1.00 0.54 N ATOM 460 CA HIS A 27 -3.800 -8.591 -2.883 1.00 0.59 C ATOM 461 C HIS A 27 -4.772 -7.790 -2.006 1.00 0.53 C ATOM 462 O HIS A 27 -5.919 -8.176 -1.792 1.00 0.61 O ATOM 463 CB HIS A 27 -4.352 -10.001 -3.169 1.00 0.72 C ATOM 464 CG HIS A 27 -4.511 -10.893 -1.957 1.00 1.51 C ATOM 465 ND1 HIS A 27 -5.703 -11.226 -1.351 1.00 2.91 N ATOM 466 CD2 HIS A 27 -3.513 -11.553 -1.291 1.00 2.39 C ATOM 467 CE1 HIS A 27 -5.421 -12.084 -0.355 1.00 3.59 C ATOM 468 NE2 HIS A 27 -4.098 -12.297 -0.262 1.00 3.20 N ATOM 0 H HIS A 27 -1.735 -8.789 -3.075 1.00 0.54 H new ATOM 0 HA HIS A 27 -3.720 -8.017 -3.806 1.00 0.59 H new ATOM 0 HB2 HIS A 27 -5.322 -9.901 -3.656 1.00 0.72 H new ATOM 0 HB3 HIS A 27 -3.689 -10.496 -3.879 1.00 0.72 H new ATOM 0 HD2 HIS A 27 -2.459 -11.507 -1.520 1.00 2.39 H new ATOM 0 HE1 HIS A 27 -6.160 -12.541 0.286 1.00 3.59 H new ATOM 0 HE2 HIS A 27 -3.618 -12.883 0.421 1.00 3.20 H new ATOM 476 N LYS A 28 -4.319 -6.630 -1.533 1.00 0.50 N ATOM 477 CA LYS A 28 -5.086 -5.717 -0.707 1.00 0.44 C ATOM 478 C LYS A 28 -4.641 -4.313 -1.050 1.00 0.37 C ATOM 479 O LYS A 28 -3.537 -4.137 -1.555 1.00 0.43 O ATOM 480 CB LYS A 28 -4.797 -6.003 0.767 1.00 0.53 C ATOM 481 CG LYS A 28 -5.802 -6.990 1.368 1.00 0.78 C ATOM 482 CD LYS A 28 -5.104 -8.200 1.987 1.00 1.13 C ATOM 483 CE LYS A 28 -6.006 -8.848 3.030 1.00 1.34 C ATOM 484 NZ LYS A 28 -5.592 -10.243 3.282 1.00 2.23 N ATOM 0 H LYS A 28 -3.375 -6.294 -1.724 1.00 0.50 H new ATOM 0 HA LYS A 28 -6.155 -5.835 -0.884 1.00 0.44 H new ATOM 0 HB2 LYS A 28 -3.789 -6.406 0.867 1.00 0.53 H new ATOM 0 HB3 LYS A 28 -4.825 -5.070 1.330 1.00 0.53 H new ATOM 0 HG2 LYS A 28 -6.398 -6.485 2.128 1.00 0.78 H new ATOM 0 HG3 LYS A 28 -6.492 -7.325 0.593 1.00 0.78 H new ATOM 0 HD2 LYS A 28 -4.856 -8.923 1.210 1.00 1.13 H new ATOM 0 HD3 LYS A 28 -4.165 -7.892 2.448 1.00 1.13 H new ATOM 0 HE2 LYS A 28 -5.965 -8.278 3.958 1.00 1.34 H new ATOM 0 HE3 LYS A 28 -7.041 -8.826 2.688 1.00 1.34 H new ATOM 0 HZ1 LYS A 28 -6.218 -10.668 3.995 1.00 2.23 H new ATOM 0 HZ2 LYS A 28 -5.654 -10.788 2.399 1.00 2.23 H new ATOM 0 HZ3 LYS A 28 -4.612 -10.257 3.630 1.00 2.23 H new ATOM 498 N VAL A 29 -5.474 -3.325 -0.744 1.00 0.33 N ATOM 499 CA VAL A 29 -5.243 -1.947 -1.104 1.00 0.31 C ATOM 500 C VAL A 29 -5.013 -1.210 0.200 1.00 0.31 C ATOM 501 O VAL A 29 -5.918 -1.051 1.023 1.00 0.43 O ATOM 502 CB VAL A 29 -6.469 -1.446 -1.867 1.00 0.32 C ATOM 503 CG1 VAL A 29 -6.701 0.047 -1.723 1.00 0.63 C ATOM 504 CG2 VAL A 29 -6.476 -1.841 -3.331 1.00 0.62 C ATOM 0 H VAL A 29 -6.342 -3.471 -0.229 1.00 0.33 H new ATOM 0 HA VAL A 29 -4.381 -1.797 -1.754 1.00 0.31 H new ATOM 0 HB VAL A 29 -7.303 -1.958 -1.387 1.00 0.32 H new ATOM 0 HG11 VAL A 29 -7.587 0.334 -2.290 1.00 0.63 H new ATOM 0 HG12 VAL A 29 -6.848 0.293 -0.671 1.00 0.63 H new ATOM 0 HG13 VAL A 29 -5.835 0.588 -2.104 1.00 0.63 H new ATOM 0 HG21 VAL A 29 -7.375 -1.451 -3.809 1.00 0.62 H new ATOM 0 HG22 VAL A 29 -5.595 -1.428 -3.823 1.00 0.62 H new ATOM 0 HG23 VAL A 29 -6.463 -2.928 -3.415 1.00 0.62 H new ATOM 514 N TYR A 30 -3.775 -0.784 0.404 1.00 0.33 N ATOM 515 CA TYR A 30 -3.391 -0.035 1.563 1.00 0.35 C ATOM 516 C TYR A 30 -3.122 1.403 1.119 1.00 0.32 C ATOM 517 O TYR A 30 -2.627 1.612 0.015 1.00 0.52 O ATOM 518 CB TYR A 30 -2.156 -0.735 2.106 1.00 0.49 C ATOM 519 CG TYR A 30 -2.377 -2.096 2.733 1.00 0.55 C ATOM 520 CD1 TYR A 30 -2.690 -2.190 4.098 1.00 1.84 C ATOM 521 CD2 TYR A 30 -2.241 -3.274 1.976 1.00 1.73 C ATOM 522 CE1 TYR A 30 -2.815 -3.450 4.710 1.00 1.86 C ATOM 523 CE2 TYR A 30 -2.332 -4.524 2.612 1.00 1.77 C ATOM 524 CZ TYR A 30 -2.564 -4.620 3.991 1.00 0.74 C ATOM 525 OH TYR A 30 -2.552 -5.816 4.644 1.00 0.82 O ATOM 0 H TYR A 30 -3.009 -0.958 -0.246 1.00 0.33 H new ATOM 0 HA TYR A 30 -4.149 0.010 2.345 1.00 0.35 H new ATOM 0 HB2 TYR A 30 -1.440 -0.846 1.292 1.00 0.49 H new ATOM 0 HB3 TYR A 30 -1.695 -0.086 2.850 1.00 0.49 H new ATOM 0 HD1 TYR A 30 -2.835 -1.292 4.680 1.00 1.84 H new ATOM 0 HD2 TYR A 30 -2.068 -3.218 0.911 1.00 1.73 H new ATOM 0 HE1 TYR A 30 -3.108 -3.513 5.747 1.00 1.86 H new ATOM 0 HE2 TYR A 30 -2.221 -5.426 2.028 1.00 1.77 H new ATOM 0 HH TYR A 30 -2.045 -5.728 5.478 1.00 0.82 H new ATOM 535 N ASP A 31 -3.421 2.379 1.977 1.00 0.42 N ATOM 536 CA ASP A 31 -3.147 3.800 1.838 1.00 0.33 C ATOM 537 C ASP A 31 -2.221 4.117 2.979 1.00 0.38 C ATOM 538 O ASP A 31 -2.619 4.058 4.142 1.00 0.59 O ATOM 539 CB ASP A 31 -4.409 4.656 1.992 1.00 0.44 C ATOM 540 CG ASP A 31 -4.137 6.168 1.956 1.00 0.43 C ATOM 541 OD1 ASP A 31 -3.262 6.645 2.709 1.00 1.69 O ATOM 542 OD2 ASP A 31 -4.790 6.858 1.143 1.00 1.48 O ATOM 0 H ASP A 31 -3.899 2.175 2.855 1.00 0.42 H new ATOM 0 HA ASP A 31 -2.738 4.015 0.851 1.00 0.33 H new ATOM 0 HB2 ASP A 31 -5.109 4.402 1.196 1.00 0.44 H new ATOM 0 HB3 ASP A 31 -4.895 4.405 2.935 1.00 0.44 H new ATOM 547 N LEU A 32 -0.974 4.406 2.650 1.00 0.36 N ATOM 548 CA LEU A 32 -0.034 4.824 3.656 1.00 0.52 C ATOM 549 C LEU A 32 0.291 6.292 3.422 1.00 0.44 C ATOM 550 O LEU A 32 1.292 6.760 3.926 1.00 0.62 O ATOM 551 CB LEU A 32 1.201 3.910 3.714 1.00 0.78 C ATOM 552 CG LEU A 32 1.178 2.616 2.896 1.00 0.46 C ATOM 553 CD1 LEU A 32 2.549 1.951 3.014 1.00 0.54 C ATOM 554 CD2 LEU A 32 0.125 1.644 3.421 1.00 0.62 C ATOM 0 H LEU A 32 -0.599 4.358 1.703 1.00 0.36 H new ATOM 0 HA LEU A 32 -0.476 4.727 4.648 1.00 0.52 H new ATOM 0 HB2 LEU A 32 2.063 4.493 3.391 1.00 0.78 H new ATOM 0 HB3 LEU A 32 1.369 3.642 4.757 1.00 0.78 H new ATOM 0 HG LEU A 32 0.938 2.862 1.862 1.00 0.46 H new ATOM 0 HD11 LEU A 32 2.555 1.026 2.438 1.00 0.54 H new ATOM 0 HD12 LEU A 32 3.314 2.624 2.628 1.00 0.54 H new ATOM 0 HD13 LEU A 32 2.756 1.728 4.061 1.00 0.54 H new ATOM 0 HD21 LEU A 32 0.135 0.736 2.818 1.00 0.62 H new ATOM 0 HD22 LEU A 32 0.346 1.393 4.458 1.00 0.62 H new ATOM 0 HD23 LEU A 32 -0.860 2.108 3.362 1.00 0.62 H new ATOM 566 N THR A 33 -0.514 7.046 2.672 1.00 0.33 N ATOM 567 CA THR A 33 -0.324 8.475 2.430 1.00 0.34 C ATOM 568 C THR A 33 -0.040 9.228 3.729 1.00 0.32 C ATOM 569 O THR A 33 0.902 10.008 3.800 1.00 0.39 O ATOM 570 CB THR A 33 -1.513 9.028 1.646 1.00 0.49 C ATOM 571 OG1 THR A 33 -1.031 9.781 0.549 1.00 1.06 O ATOM 572 CG2 THR A 33 -2.406 9.964 2.427 1.00 0.77 C ATOM 0 H THR A 33 -1.338 6.668 2.204 1.00 0.33 H new ATOM 0 HA THR A 33 0.562 8.626 1.814 1.00 0.34 H new ATOM 0 HB THR A 33 -2.098 8.153 1.364 1.00 0.49 H new ATOM 0 HG1 THR A 33 -1.065 10.736 0.767 1.00 1.06 H new ATOM 0 HG21 THR A 33 -3.222 10.305 1.789 1.00 0.77 H new ATOM 0 HG22 THR A 33 -2.816 9.440 3.291 1.00 0.77 H new ATOM 0 HG23 THR A 33 -1.826 10.823 2.765 1.00 0.77 H new ATOM 580 N LYS A 34 -0.820 8.986 4.785 1.00 0.35 N ATOM 581 CA LYS A 34 -0.616 9.684 6.046 1.00 0.38 C ATOM 582 C LYS A 34 0.615 9.135 6.782 1.00 0.34 C ATOM 583 O LYS A 34 1.120 9.747 7.715 1.00 0.51 O ATOM 584 CB LYS A 34 -1.926 9.591 6.851 1.00 0.51 C ATOM 585 CG LYS A 34 -1.935 8.508 7.937 1.00 2.46 C ATOM 586 CD LYS A 34 -1.467 9.086 9.284 1.00 1.79 C ATOM 587 CE LYS A 34 -0.678 8.051 10.086 1.00 3.94 C ATOM 588 NZ LYS A 34 -0.443 8.493 11.474 1.00 3.95 N ATOM 0 H LYS A 34 -1.590 8.318 4.788 1.00 0.35 H new ATOM 0 HA LYS A 34 -0.394 10.739 5.887 1.00 0.38 H new ATOM 0 HB2 LYS A 34 -2.119 10.557 7.318 1.00 0.51 H new ATOM 0 HB3 LYS A 34 -2.748 9.401 6.161 1.00 0.51 H new ATOM 0 HG2 LYS A 34 -2.940 8.098 8.041 1.00 2.46 H new ATOM 0 HG3 LYS A 34 -1.284 7.685 7.643 1.00 2.46 H new ATOM 0 HD2 LYS A 34 -0.846 9.965 9.110 1.00 1.79 H new ATOM 0 HD3 LYS A 34 -2.331 9.415 9.861 1.00 1.79 H new ATOM 0 HE2 LYS A 34 -1.221 7.106 10.093 1.00 3.94 H new ATOM 0 HE3 LYS A 34 0.278 7.865 9.597 1.00 3.94 H new ATOM 0 HZ1 LYS A 34 0.521 8.232 11.763 1.00 3.95 H new ATOM 0 HZ2 LYS A 34 -0.554 9.525 11.533 1.00 3.95 H new ATOM 0 HZ3 LYS A 34 -1.130 8.034 12.106 1.00 3.95 H new ATOM 602 N PHE A 35 1.071 7.955 6.371 1.00 0.29 N ATOM 603 CA PHE A 35 2.173 7.203 6.931 1.00 0.29 C ATOM 604 C PHE A 35 3.470 7.478 6.185 1.00 0.27 C ATOM 605 O PHE A 35 4.523 7.113 6.677 1.00 0.28 O ATOM 606 CB PHE A 35 1.863 5.712 6.814 1.00 0.31 C ATOM 607 CG PHE A 35 2.834 4.788 7.517 1.00 0.31 C ATOM 608 CD1 PHE A 35 3.171 4.998 8.867 1.00 1.41 C ATOM 609 CD2 PHE A 35 3.425 3.725 6.809 1.00 1.37 C ATOM 610 CE1 PHE A 35 4.122 4.174 9.488 1.00 1.42 C ATOM 611 CE2 PHE A 35 4.343 2.878 7.440 1.00 1.36 C ATOM 612 CZ PHE A 35 4.722 3.130 8.767 1.00 0.35 C ATOM 0 H PHE A 35 0.645 7.471 5.581 1.00 0.29 H new ATOM 0 HA PHE A 35 2.295 7.504 7.972 1.00 0.29 H new ATOM 0 HB2 PHE A 35 0.865 5.534 7.214 1.00 0.31 H new ATOM 0 HB3 PHE A 35 1.836 5.446 5.757 1.00 0.31 H new ATOM 0 HD1 PHE A 35 2.698 5.793 9.425 1.00 1.41 H new ATOM 0 HD2 PHE A 35 3.169 3.562 5.773 1.00 1.37 H new ATOM 0 HE1 PHE A 35 4.392 4.343 10.520 1.00 1.42 H new ATOM 0 HE2 PHE A 35 4.758 2.035 6.908 1.00 1.36 H new ATOM 0 HZ PHE A 35 5.479 2.518 9.236 1.00 0.35 H new ATOM 622 N LEU A 36 3.422 8.106 5.010 1.00 0.30 N ATOM 623 CA LEU A 36 4.585 8.517 4.241 1.00 0.32 C ATOM 624 C LEU A 36 5.524 9.280 5.169 1.00 0.38 C ATOM 625 O LEU A 36 6.605 8.802 5.488 1.00 0.44 O ATOM 626 CB LEU A 36 4.085 9.390 3.069 1.00 0.40 C ATOM 627 CG LEU A 36 3.732 8.680 1.747 1.00 0.51 C ATOM 628 CD1 LEU A 36 5.000 8.480 0.968 1.00 2.26 C ATOM 629 CD2 LEU A 36 3.132 7.284 1.860 1.00 1.74 C ATOM 0 H LEU A 36 2.541 8.348 4.557 1.00 0.30 H new ATOM 0 HA LEU A 36 5.135 7.670 3.831 1.00 0.32 H new ATOM 0 HB2 LEU A 36 3.200 9.930 3.406 1.00 0.40 H new ATOM 0 HB3 LEU A 36 4.851 10.135 2.855 1.00 0.40 H new ATOM 0 HG LEU A 36 2.983 9.329 1.292 1.00 0.51 H new ATOM 0 HD11 LEU A 36 4.774 7.978 0.027 1.00 2.26 H new ATOM 0 HD12 LEU A 36 5.457 9.448 0.762 1.00 2.26 H new ATOM 0 HD13 LEU A 36 5.691 7.868 1.548 1.00 2.26 H new ATOM 0 HD21 LEU A 36 2.929 6.894 0.863 1.00 1.74 H new ATOM 0 HD22 LEU A 36 3.835 6.626 2.371 1.00 1.74 H new ATOM 0 HD23 LEU A 36 2.203 7.332 2.427 1.00 1.74 H new ATOM 641 N GLU A 37 5.062 10.411 5.693 1.00 0.57 N ATOM 642 CA GLU A 37 5.808 11.256 6.624 1.00 0.77 C ATOM 643 C GLU A 37 5.873 10.651 8.043 1.00 0.73 C ATOM 644 O GLU A 37 6.054 11.367 9.025 1.00 1.17 O ATOM 645 CB GLU A 37 5.175 12.657 6.588 1.00 1.04 C ATOM 646 CG GLU A 37 5.600 13.408 5.314 1.00 1.30 C ATOM 647 CD GLU A 37 6.926 14.154 5.499 1.00 1.82 C ATOM 648 OE1 GLU A 37 7.736 13.692 6.333 1.00 3.02 O ATOM 649 OE2 GLU A 37 7.068 15.221 4.858 1.00 2.73 O ATOM 0 H GLU A 37 4.134 10.776 5.477 1.00 0.57 H new ATOM 0 HA GLU A 37 6.852 11.326 6.317 1.00 0.77 H new ATOM 0 HB2 GLU A 37 4.089 12.573 6.622 1.00 1.04 H new ATOM 0 HB3 GLU A 37 5.479 13.222 7.469 1.00 1.04 H new ATOM 0 HG2 GLU A 37 5.695 12.700 4.491 1.00 1.30 H new ATOM 0 HG3 GLU A 37 4.821 14.118 5.035 1.00 1.30 H new ATOM 656 N GLU A 38 5.708 9.331 8.186 1.00 0.48 N ATOM 657 CA GLU A 38 5.818 8.622 9.449 1.00 0.59 C ATOM 658 C GLU A 38 6.523 7.257 9.357 1.00 0.58 C ATOM 659 O GLU A 38 6.903 6.703 10.389 1.00 0.89 O ATOM 660 CB GLU A 38 4.398 8.482 9.997 1.00 0.76 C ATOM 661 CG GLU A 38 4.365 7.692 11.302 1.00 1.90 C ATOM 662 CD GLU A 38 3.101 7.979 12.105 1.00 1.44 C ATOM 663 OE1 GLU A 38 2.004 7.814 11.526 1.00 2.03 O ATOM 664 OE2 GLU A 38 3.216 8.356 13.291 1.00 2.14 O ATOM 0 H GLU A 38 5.489 8.718 7.401 1.00 0.48 H new ATOM 0 HA GLU A 38 6.459 9.197 10.118 1.00 0.59 H new ATOM 0 HB2 GLU A 38 3.974 9.472 10.162 1.00 0.76 H new ATOM 0 HB3 GLU A 38 3.771 7.986 9.257 1.00 0.76 H new ATOM 0 HG2 GLU A 38 4.422 6.626 11.083 1.00 1.90 H new ATOM 0 HG3 GLU A 38 5.241 7.942 11.901 1.00 1.90 H new ATOM 671 N HIS A 39 6.722 6.691 8.164 1.00 0.43 N ATOM 672 CA HIS A 39 7.242 5.346 8.001 1.00 0.46 C ATOM 673 C HIS A 39 8.693 5.351 8.458 1.00 0.53 C ATOM 674 O HIS A 39 9.459 6.190 7.989 1.00 0.82 O ATOM 675 CB HIS A 39 7.035 4.860 6.562 1.00 0.60 C ATOM 676 CG HIS A 39 7.805 3.619 6.153 1.00 0.37 C ATOM 677 ND1 HIS A 39 8.760 3.570 5.169 1.00 0.49 N ATOM 678 CD2 HIS A 39 7.580 2.335 6.574 1.00 0.41 C ATOM 679 CE1 HIS A 39 9.098 2.283 4.984 1.00 0.55 C ATOM 680 NE2 HIS A 39 8.384 1.490 5.803 1.00 0.35 N ATOM 0 H HIS A 39 6.523 7.163 7.282 1.00 0.43 H new ATOM 0 HA HIS A 39 6.702 4.627 8.618 1.00 0.46 H new ATOM 0 HB2 HIS A 39 5.972 4.666 6.416 1.00 0.60 H new ATOM 0 HB3 HIS A 39 7.307 5.670 5.885 1.00 0.60 H new ATOM 0 HD1 HIS A 39 9.145 4.370 4.667 1.00 0.49 H new ATOM 0 HD2 HIS A 39 6.904 2.031 7.359 1.00 0.41 H new ATOM 0 HE1 HIS A 39 9.838 1.935 4.278 1.00 0.55 H new ATOM 688 N PRO A 40 9.058 4.482 9.414 1.00 0.58 N ATOM 689 CA PRO A 40 10.358 4.509 10.052 1.00 0.58 C ATOM 690 C PRO A 40 11.415 3.991 9.075 1.00 0.98 C ATOM 691 O PRO A 40 11.778 2.818 9.064 1.00 1.89 O ATOM 692 CB PRO A 40 10.214 3.675 11.326 1.00 0.86 C ATOM 693 CG PRO A 40 9.046 2.735 11.045 1.00 1.22 C ATOM 694 CD PRO A 40 8.202 3.469 10.010 1.00 1.02 C ATOM 0 HA PRO A 40 10.692 5.510 10.325 1.00 0.58 H new ATOM 0 HB2 PRO A 40 11.127 3.119 11.540 1.00 0.86 H new ATOM 0 HB3 PRO A 40 10.015 4.306 12.192 1.00 0.86 H new ATOM 0 HG2 PRO A 40 9.393 1.774 10.664 1.00 1.22 H new ATOM 0 HG3 PRO A 40 8.474 2.531 11.950 1.00 1.22 H new ATOM 0 HD2 PRO A 40 7.834 2.779 9.251 1.00 1.02 H new ATOM 0 HD3 PRO A 40 7.329 3.926 10.476 1.00 1.02 H new ATOM 702 N GLY A 41 11.892 4.880 8.208 1.00 0.59 N ATOM 703 CA GLY A 41 12.838 4.542 7.170 1.00 0.97 C ATOM 704 C GLY A 41 12.776 5.583 6.067 1.00 0.60 C ATOM 705 O GLY A 41 13.744 6.298 5.827 1.00 0.80 O ATOM 0 H GLY A 41 11.624 5.864 8.214 1.00 0.59 H new ATOM 0 HA2 GLY A 41 13.845 4.495 7.583 1.00 0.97 H new ATOM 0 HA3 GLY A 41 12.613 3.555 6.766 1.00 0.97 H new ATOM 709 N GLY A 42 11.646 5.643 5.367 1.00 0.59 N ATOM 710 CA GLY A 42 11.445 6.594 4.296 1.00 0.91 C ATOM 711 C GLY A 42 9.960 6.808 4.056 1.00 0.77 C ATOM 712 O GLY A 42 9.130 6.429 4.860 1.00 1.38 O ATOM 0 H GLY A 42 10.848 5.030 5.533 1.00 0.59 H new ATOM 0 HA2 GLY A 42 11.920 7.542 4.548 1.00 0.91 H new ATOM 0 HA3 GLY A 42 11.920 6.232 3.384 1.00 0.91 H new ATOM 716 N GLU A 43 9.671 7.355 2.889 1.00 0.55 N ATOM 717 CA GLU A 43 8.388 7.739 2.319 1.00 0.48 C ATOM 718 C GLU A 43 8.365 7.473 0.811 1.00 0.48 C ATOM 719 O GLU A 43 7.421 6.913 0.265 1.00 0.52 O ATOM 720 CB GLU A 43 8.175 9.237 2.564 1.00 0.60 C ATOM 721 CG GLU A 43 9.411 10.126 2.344 1.00 0.98 C ATOM 722 CD GLU A 43 9.059 11.594 2.533 1.00 1.83 C ATOM 723 OE1 GLU A 43 8.402 12.135 1.615 1.00 2.78 O ATOM 724 OE2 GLU A 43 9.476 12.142 3.571 1.00 2.90 O ATOM 0 H GLU A 43 10.425 7.568 2.235 1.00 0.55 H new ATOM 0 HA GLU A 43 7.598 7.153 2.789 1.00 0.48 H new ATOM 0 HB2 GLU A 43 7.377 9.585 1.908 1.00 0.60 H new ATOM 0 HB3 GLU A 43 7.828 9.374 3.588 1.00 0.60 H new ATOM 0 HG2 GLU A 43 10.198 9.843 3.043 1.00 0.98 H new ATOM 0 HG3 GLU A 43 9.805 9.968 1.340 1.00 0.98 H new ATOM 731 N GLU A 44 9.434 7.865 0.130 1.00 0.53 N ATOM 732 CA GLU A 44 9.501 7.798 -1.339 1.00 0.55 C ATOM 733 C GLU A 44 9.465 6.339 -1.762 1.00 0.46 C ATOM 734 O GLU A 44 8.868 6.012 -2.775 1.00 0.45 O ATOM 735 CB GLU A 44 10.746 8.467 -1.950 1.00 0.67 C ATOM 736 CG GLU A 44 10.642 8.544 -3.496 1.00 1.53 C ATOM 737 CD GLU A 44 10.503 9.973 -4.038 1.00 2.95 C ATOM 738 OE1 GLU A 44 11.483 10.734 -3.881 1.00 3.28 O ATOM 739 OE2 GLU A 44 9.427 10.286 -4.611 1.00 4.39 O ATOM 0 H GLU A 44 10.277 8.237 0.568 1.00 0.53 H new ATOM 0 HA GLU A 44 8.643 8.356 -1.714 1.00 0.55 H new ATOM 0 HB2 GLU A 44 10.860 9.471 -1.540 1.00 0.67 H new ATOM 0 HB3 GLU A 44 11.637 7.905 -1.671 1.00 0.67 H new ATOM 0 HG2 GLU A 44 11.528 8.084 -3.934 1.00 1.53 H new ATOM 0 HG3 GLU A 44 9.784 7.957 -3.823 1.00 1.53 H new ATOM 746 N VAL A 45 10.017 5.440 -0.949 1.00 0.47 N ATOM 747 CA VAL A 45 9.826 4.016 -1.142 1.00 0.51 C ATOM 748 C VAL A 45 8.342 3.693 -1.254 1.00 0.45 C ATOM 749 O VAL A 45 7.948 2.962 -2.163 1.00 0.45 O ATOM 750 CB VAL A 45 10.493 3.230 -0.004 1.00 0.62 C ATOM 751 CG1 VAL A 45 11.965 2.956 -0.346 1.00 0.97 C ATOM 752 CG2 VAL A 45 10.380 3.925 1.364 1.00 1.10 C ATOM 0 H VAL A 45 10.602 5.681 -0.149 1.00 0.47 H new ATOM 0 HA VAL A 45 10.302 3.715 -2.075 1.00 0.51 H new ATOM 0 HB VAL A 45 9.952 2.288 0.086 1.00 0.62 H new ATOM 0 HG11 VAL A 45 12.430 2.398 0.467 1.00 0.97 H new ATOM 0 HG12 VAL A 45 12.023 2.373 -1.265 1.00 0.97 H new ATOM 0 HG13 VAL A 45 12.489 3.902 -0.483 1.00 0.97 H new ATOM 0 HG21 VAL A 45 10.872 3.317 2.123 1.00 1.10 H new ATOM 0 HG22 VAL A 45 10.859 4.903 1.316 1.00 1.10 H new ATOM 0 HG23 VAL A 45 9.329 4.049 1.623 1.00 1.10 H new ATOM 762 N LEU A 46 7.490 4.269 -0.397 1.00 0.51 N ATOM 763 CA LEU A 46 6.081 3.968 -0.541 1.00 0.45 C ATOM 764 C LEU A 46 5.533 4.517 -1.867 1.00 0.40 C ATOM 765 O LEU A 46 4.609 3.930 -2.423 1.00 0.43 O ATOM 766 CB LEU A 46 5.315 4.504 0.670 1.00 0.48 C ATOM 767 CG LEU A 46 6.027 4.288 2.026 1.00 0.46 C ATOM 768 CD1 LEU A 46 5.062 4.514 3.192 1.00 0.57 C ATOM 769 CD2 LEU A 46 6.695 2.914 2.146 1.00 0.48 C ATOM 0 H LEU A 46 7.740 4.908 0.358 1.00 0.51 H new ATOM 0 HA LEU A 46 5.944 2.887 -0.574 1.00 0.45 H new ATOM 0 HB2 LEU A 46 5.141 5.571 0.531 1.00 0.48 H new ATOM 0 HB3 LEU A 46 4.337 4.024 0.707 1.00 0.48 H new ATOM 0 HG LEU A 46 6.824 5.030 2.070 1.00 0.46 H new ATOM 0 HD11 LEU A 46 5.587 4.356 4.134 1.00 0.57 H new ATOM 0 HD12 LEU A 46 4.680 5.534 3.156 1.00 0.57 H new ATOM 0 HD13 LEU A 46 4.231 3.813 3.118 1.00 0.57 H new ATOM 0 HD21 LEU A 46 7.176 2.827 3.120 1.00 0.48 H new ATOM 0 HD22 LEU A 46 5.942 2.133 2.042 1.00 0.48 H new ATOM 0 HD23 LEU A 46 7.443 2.803 1.361 1.00 0.48 H new ATOM 781 N ARG A 47 6.104 5.601 -2.412 1.00 0.39 N ATOM 782 CA ARG A 47 5.667 6.177 -3.687 1.00 0.40 C ATOM 783 C ARG A 47 6.236 5.445 -4.906 1.00 0.39 C ATOM 784 O ARG A 47 5.591 5.431 -5.949 1.00 0.44 O ATOM 785 CB ARG A 47 5.997 7.676 -3.734 1.00 0.48 C ATOM 786 CG ARG A 47 5.167 8.371 -4.827 1.00 0.94 C ATOM 787 CD ARG A 47 5.036 9.880 -4.577 1.00 1.33 C ATOM 788 NE ARG A 47 6.014 10.651 -5.352 1.00 1.86 N ATOM 789 CZ ARG A 47 5.875 10.953 -6.650 1.00 2.63 C ATOM 790 NH1 ARG A 47 4.825 10.504 -7.348 1.00 3.76 N ATOM 791 NH2 ARG A 47 6.800 11.704 -7.247 1.00 3.46 N ATOM 0 H ARG A 47 6.881 6.101 -1.980 1.00 0.39 H new ATOM 0 HA ARG A 47 4.586 6.048 -3.740 1.00 0.40 H new ATOM 0 HB2 ARG A 47 5.790 8.131 -2.766 1.00 0.48 H new ATOM 0 HB3 ARG A 47 7.060 7.815 -3.931 1.00 0.48 H new ATOM 0 HG2 ARG A 47 5.633 8.203 -5.798 1.00 0.94 H new ATOM 0 HG3 ARG A 47 4.174 7.923 -4.869 1.00 0.94 H new ATOM 0 HD2 ARG A 47 4.029 10.205 -4.838 1.00 1.33 H new ATOM 0 HD3 ARG A 47 5.172 10.085 -3.515 1.00 1.33 H new ATOM 0 HE ARG A 47 6.853 10.978 -4.873 1.00 1.86 H new ATOM 0 HH11 ARG A 47 4.120 9.925 -6.892 1.00 3.76 H new ATOM 0 HH12 ARG A 47 4.730 10.741 -8.336 1.00 3.76 H new ATOM 0 HH21 ARG A 47 7.603 12.042 -6.716 1.00 3.46 H new ATOM 0 HH22 ARG A 47 6.705 11.941 -8.235 1.00 3.46 H new ATOM 805 N GLU A 48 7.392 4.795 -4.781 1.00 0.37 N ATOM 806 CA GLU A 48 8.064 4.056 -5.848 1.00 0.39 C ATOM 807 C GLU A 48 7.335 2.747 -6.125 1.00 0.42 C ATOM 808 O GLU A 48 7.476 2.165 -7.194 1.00 0.54 O ATOM 809 CB GLU A 48 9.513 3.775 -5.418 1.00 0.45 C ATOM 810 CG GLU A 48 10.475 4.870 -5.896 1.00 0.73 C ATOM 811 CD GLU A 48 11.352 4.371 -7.045 1.00 1.08 C ATOM 812 OE1 GLU A 48 10.787 4.144 -8.137 1.00 2.19 O ATOM 813 OE2 GLU A 48 12.570 4.209 -6.811 1.00 1.88 O ATOM 0 H GLU A 48 7.906 4.768 -3.900 1.00 0.37 H new ATOM 0 HA GLU A 48 8.059 4.649 -6.763 1.00 0.39 H new ATOM 0 HB2 GLU A 48 9.561 3.699 -4.332 1.00 0.45 H new ATOM 0 HB3 GLU A 48 9.830 2.813 -5.819 1.00 0.45 H new ATOM 0 HG2 GLU A 48 9.906 5.741 -6.221 1.00 0.73 H new ATOM 0 HG3 GLU A 48 11.105 5.192 -5.067 1.00 0.73 H new ATOM 820 N GLN A 49 6.525 2.297 -5.170 1.00 0.40 N ATOM 821 CA GLN A 49 5.726 1.095 -5.313 1.00 0.48 C ATOM 822 C GLN A 49 4.234 1.431 -5.244 1.00 0.49 C ATOM 823 O GLN A 49 3.385 0.540 -5.229 1.00 0.54 O ATOM 824 CB GLN A 49 6.120 0.132 -4.204 1.00 0.52 C ATOM 825 CG GLN A 49 7.633 -0.088 -4.065 1.00 0.74 C ATOM 826 CD GLN A 49 8.263 -0.743 -5.288 1.00 1.02 C ATOM 827 OE1 GLN A 49 7.664 -1.609 -5.912 1.00 1.74 O ATOM 828 NE2 GLN A 49 9.484 -0.360 -5.641 1.00 1.40 N ATOM 0 H GLN A 49 6.408 2.764 -4.271 1.00 0.40 H new ATOM 0 HA GLN A 49 5.909 0.634 -6.283 1.00 0.48 H new ATOM 0 HB2 GLN A 49 5.731 0.508 -3.258 1.00 0.52 H new ATOM 0 HB3 GLN A 49 5.640 -0.830 -4.387 1.00 0.52 H new ATOM 0 HG2 GLN A 49 8.117 0.872 -3.886 1.00 0.74 H new ATOM 0 HG3 GLN A 49 7.824 -0.710 -3.190 1.00 0.74 H new ATOM 0 HE21 GLN A 49 9.966 0.364 -5.107 1.00 1.40 H new ATOM 0 HE22 GLN A 49 9.940 -0.789 -6.446 1.00 1.40 H new ATOM 837 N ALA A 50 3.899 2.719 -5.154 1.00 0.49 N ATOM 838 CA ALA A 50 2.517 3.139 -5.048 1.00 0.58 C ATOM 839 C ALA A 50 1.739 2.752 -6.298 1.00 0.49 C ATOM 840 O ALA A 50 2.288 2.690 -7.395 1.00 0.54 O ATOM 841 CB ALA A 50 2.418 4.640 -4.798 1.00 0.75 C ATOM 0 H ALA A 50 4.573 3.484 -5.153 1.00 0.49 H new ATOM 0 HA ALA A 50 2.075 2.625 -4.195 1.00 0.58 H new ATOM 0 HB1 ALA A 50 1.369 4.928 -4.723 1.00 0.75 H new ATOM 0 HB2 ALA A 50 2.930 4.889 -3.869 1.00 0.75 H new ATOM 0 HB3 ALA A 50 2.883 5.178 -5.624 1.00 0.75 H new ATOM 847 N GLY A 51 0.438 2.514 -6.136 1.00 0.44 N ATOM 848 CA GLY A 51 -0.416 2.064 -7.223 1.00 0.45 C ATOM 849 C GLY A 51 0.095 0.757 -7.853 1.00 0.46 C ATOM 850 O GLY A 51 -0.289 0.436 -8.976 1.00 0.52 O ATOM 0 H GLY A 51 -0.049 2.629 -5.247 1.00 0.44 H new ATOM 0 HA2 GLY A 51 -1.429 1.915 -6.850 1.00 0.45 H new ATOM 0 HA3 GLY A 51 -0.468 2.839 -7.988 1.00 0.45 H new ATOM 854 N GLY A 52 0.957 0.003 -7.155 1.00 0.47 N ATOM 855 CA GLY A 52 1.663 -1.147 -7.684 1.00 0.51 C ATOM 856 C GLY A 52 1.999 -2.116 -6.554 1.00 0.48 C ATOM 857 O GLY A 52 1.684 -1.873 -5.390 1.00 0.47 O ATOM 0 H GLY A 52 1.181 0.192 -6.178 1.00 0.47 H new ATOM 0 HA2 GLY A 52 1.050 -1.648 -8.434 1.00 0.51 H new ATOM 0 HA3 GLY A 52 2.577 -0.825 -8.183 1.00 0.51 H new ATOM 861 N ASP A 53 2.597 -3.248 -6.907 1.00 0.53 N ATOM 862 CA ASP A 53 2.908 -4.350 -6.022 1.00 0.53 C ATOM 863 C ASP A 53 4.175 -4.076 -5.217 1.00 0.51 C ATOM 864 O ASP A 53 5.273 -4.481 -5.581 1.00 0.74 O ATOM 865 CB ASP A 53 2.996 -5.673 -6.810 1.00 0.59 C ATOM 866 CG ASP A 53 3.273 -5.545 -8.310 1.00 2.00 C ATOM 867 OD1 ASP A 53 2.308 -5.168 -9.013 1.00 3.17 O ATOM 868 OD2 ASP A 53 4.427 -5.759 -8.733 1.00 3.27 O ATOM 0 H ASP A 53 2.890 -3.425 -7.868 1.00 0.53 H new ATOM 0 HA ASP A 53 2.095 -4.451 -5.303 1.00 0.53 H new ATOM 0 HB2 ASP A 53 3.782 -6.285 -6.367 1.00 0.59 H new ATOM 0 HB3 ASP A 53 2.059 -6.214 -6.679 1.00 0.59 H new ATOM 873 N ALA A 54 4.020 -3.438 -4.056 1.00 0.40 N ATOM 874 CA ALA A 54 5.164 -3.176 -3.197 1.00 0.39 C ATOM 875 C ALA A 54 5.585 -4.426 -2.427 1.00 0.46 C ATOM 876 O ALA A 54 6.580 -4.394 -1.710 1.00 0.49 O ATOM 877 CB ALA A 54 4.841 -2.028 -2.237 1.00 0.39 C ATOM 0 H ALA A 54 3.127 -3.100 -3.697 1.00 0.40 H new ATOM 0 HA ALA A 54 6.005 -2.886 -3.827 1.00 0.39 H new ATOM 0 HB1 ALA A 54 5.702 -1.836 -1.596 1.00 0.39 H new ATOM 0 HB2 ALA A 54 4.608 -1.130 -2.809 1.00 0.39 H new ATOM 0 HB3 ALA A 54 3.983 -2.299 -1.621 1.00 0.39 H new ATOM 883 N THR A 55 4.830 -5.522 -2.540 1.00 0.51 N ATOM 884 CA THR A 55 5.067 -6.752 -1.811 1.00 0.61 C ATOM 885 C THR A 55 6.463 -7.302 -2.051 1.00 0.62 C ATOM 886 O THR A 55 7.056 -7.846 -1.126 1.00 0.68 O ATOM 887 CB THR A 55 4.009 -7.784 -2.224 1.00 0.70 C ATOM 888 OG1 THR A 55 2.747 -7.184 -2.478 1.00 1.10 O ATOM 889 CG2 THR A 55 3.801 -8.777 -1.094 1.00 1.02 C ATOM 0 H THR A 55 4.020 -5.571 -3.158 1.00 0.51 H new ATOM 0 HA THR A 55 4.992 -6.539 -0.745 1.00 0.61 H new ATOM 0 HB THR A 55 4.375 -8.264 -3.132 1.00 0.70 H new ATOM 0 HG1 THR A 55 2.204 -7.785 -3.030 1.00 1.10 H new ATOM 0 HG21 THR A 55 3.049 -9.510 -1.387 1.00 1.02 H new ATOM 0 HG22 THR A 55 4.741 -9.286 -0.880 1.00 1.02 H new ATOM 0 HG23 THR A 55 3.463 -8.248 -0.203 1.00 1.02 H new ATOM 897 N GLU A 56 7.000 -7.129 -3.259 1.00 0.63 N ATOM 898 CA GLU A 56 8.365 -7.536 -3.567 1.00 0.70 C ATOM 899 C GLU A 56 9.325 -6.864 -2.581 1.00 0.64 C ATOM 900 O GLU A 56 10.144 -7.539 -1.970 1.00 0.73 O ATOM 901 CB GLU A 56 8.671 -7.187 -5.035 1.00 0.78 C ATOM 902 CG GLU A 56 8.701 -8.433 -5.935 1.00 1.71 C ATOM 903 CD GLU A 56 10.025 -9.199 -5.865 1.00 2.74 C ATOM 904 OE1 GLU A 56 11.081 -8.535 -5.957 1.00 3.43 O ATOM 905 OE2 GLU A 56 9.959 -10.443 -5.757 1.00 3.71 O ATOM 0 H GLU A 56 6.503 -6.706 -4.043 1.00 0.63 H new ATOM 0 HA GLU A 56 8.492 -8.613 -3.455 1.00 0.70 H new ATOM 0 HB2 GLU A 56 7.918 -6.491 -5.406 1.00 0.78 H new ATOM 0 HB3 GLU A 56 9.632 -6.676 -5.092 1.00 0.78 H new ATOM 0 HG2 GLU A 56 7.888 -9.100 -5.648 1.00 1.71 H new ATOM 0 HG3 GLU A 56 8.517 -8.132 -6.966 1.00 1.71 H new ATOM 912 N ASN A 57 9.180 -5.558 -2.343 1.00 0.62 N ATOM 913 CA ASN A 57 10.034 -4.830 -1.407 1.00 0.59 C ATOM 914 C ASN A 57 9.756 -5.240 0.032 1.00 0.55 C ATOM 915 O ASN A 57 10.674 -5.502 0.800 1.00 0.60 O ATOM 916 CB ASN A 57 9.789 -3.322 -1.519 1.00 0.61 C ATOM 917 CG ASN A 57 10.717 -2.678 -2.530 1.00 0.86 C ATOM 918 OD1 ASN A 57 10.473 -2.721 -3.725 1.00 1.94 O ATOM 919 ND2 ASN A 57 11.794 -2.062 -2.063 1.00 1.75 N ATOM 0 H ASN A 57 8.470 -4.980 -2.792 1.00 0.62 H new ATOM 0 HA ASN A 57 11.065 -5.071 -1.665 1.00 0.59 H new ATOM 0 HB2 ASN A 57 8.754 -3.142 -1.809 1.00 0.61 H new ATOM 0 HB3 ASN A 57 9.933 -2.856 -0.544 1.00 0.61 H new ATOM 0 HD21 ASN A 57 12.442 -1.609 -2.707 1.00 1.75 H new ATOM 0 HD22 ASN A 57 11.974 -2.041 -1.059 1.00 1.75 H new ATOM 926 N PHE A 58 8.484 -5.223 0.418 1.00 0.54 N ATOM 927 CA PHE A 58 8.070 -5.598 1.774 1.00 0.51 C ATOM 928 C PHE A 58 8.645 -6.956 2.212 1.00 0.52 C ATOM 929 O PHE A 58 9.027 -7.114 3.372 1.00 0.48 O ATOM 930 CB PHE A 58 6.542 -5.581 1.847 1.00 0.60 C ATOM 931 CG PHE A 58 5.964 -5.628 3.247 1.00 0.65 C ATOM 932 CD1 PHE A 58 5.795 -4.438 3.977 1.00 1.64 C ATOM 933 CD2 PHE A 58 5.576 -6.854 3.816 1.00 1.75 C ATOM 934 CE1 PHE A 58 5.270 -4.470 5.280 1.00 1.79 C ATOM 935 CE2 PHE A 58 5.049 -6.886 5.118 1.00 1.85 C ATOM 936 CZ PHE A 58 4.899 -5.696 5.854 1.00 1.15 C ATOM 0 H PHE A 58 7.713 -4.952 -0.192 1.00 0.54 H new ATOM 0 HA PHE A 58 8.476 -4.869 2.475 1.00 0.51 H new ATOM 0 HB2 PHE A 58 6.180 -4.680 1.352 1.00 0.60 H new ATOM 0 HB3 PHE A 58 6.157 -6.431 1.283 1.00 0.60 H new ATOM 0 HD1 PHE A 58 6.071 -3.493 3.533 1.00 1.64 H new ATOM 0 HD2 PHE A 58 5.683 -7.769 3.253 1.00 1.75 H new ATOM 0 HE1 PHE A 58 5.152 -3.553 5.839 1.00 1.79 H new ATOM 0 HE2 PHE A 58 4.757 -7.829 5.556 1.00 1.85 H new ATOM 0 HZ PHE A 58 4.500 -5.726 6.857 1.00 1.15 H new ATOM 946 N GLU A 59 8.744 -7.922 1.299 1.00 0.66 N ATOM 947 CA GLU A 59 9.351 -9.220 1.565 1.00 0.80 C ATOM 948 C GLU A 59 10.873 -9.149 1.457 1.00 0.82 C ATOM 949 O GLU A 59 11.553 -9.799 2.246 1.00 0.91 O ATOM 950 CB GLU A 59 8.801 -10.242 0.564 1.00 0.97 C ATOM 951 CG GLU A 59 7.520 -10.898 1.094 1.00 1.12 C ATOM 952 CD GLU A 59 7.817 -12.131 1.953 1.00 1.29 C ATOM 953 OE1 GLU A 59 8.221 -13.158 1.365 1.00 2.13 O ATOM 954 OE2 GLU A 59 7.599 -12.038 3.183 1.00 1.89 O ATOM 0 H GLU A 59 8.400 -7.821 0.344 1.00 0.66 H new ATOM 0 HA GLU A 59 9.103 -9.523 2.582 1.00 0.80 H new ATOM 0 HB2 GLU A 59 8.595 -9.750 -0.387 1.00 0.97 H new ATOM 0 HB3 GLU A 59 9.552 -11.008 0.371 1.00 0.97 H new ATOM 0 HG2 GLU A 59 6.959 -10.173 1.683 1.00 1.12 H new ATOM 0 HG3 GLU A 59 6.886 -11.185 0.255 1.00 1.12 H new ATOM 961 N ASP A 60 11.416 -8.349 0.532 1.00 0.83 N ATOM 962 CA ASP A 60 12.861 -8.210 0.344 1.00 0.95 C ATOM 963 C ASP A 60 13.502 -7.773 1.657 1.00 0.86 C ATOM 964 O ASP A 60 14.546 -8.280 2.063 1.00 1.02 O ATOM 965 CB ASP A 60 13.162 -7.172 -0.751 1.00 1.02 C ATOM 966 CG ASP A 60 14.616 -7.217 -1.218 1.00 1.85 C ATOM 967 OD1 ASP A 60 15.142 -8.343 -1.367 1.00 2.26 O ATOM 968 OD2 ASP A 60 15.172 -6.121 -1.457 1.00 3.24 O ATOM 0 H ASP A 60 10.862 -7.779 -0.108 1.00 0.83 H new ATOM 0 HA ASP A 60 13.273 -9.171 0.036 1.00 0.95 H new ATOM 0 HB2 ASP A 60 12.505 -7.347 -1.603 1.00 1.02 H new ATOM 0 HB3 ASP A 60 12.936 -6.175 -0.373 1.00 1.02 H new ATOM 973 N VAL A 61 12.839 -6.845 2.350 1.00 0.66 N ATOM 974 CA VAL A 61 13.303 -6.365 3.638 1.00 0.70 C ATOM 975 C VAL A 61 12.848 -7.228 4.797 1.00 0.58 C ATOM 976 O VAL A 61 13.511 -7.211 5.830 1.00 0.87 O ATOM 977 CB VAL A 61 12.985 -4.866 3.817 1.00 0.91 C ATOM 978 CG1 VAL A 61 13.492 -3.963 2.676 1.00 2.42 C ATOM 979 CG2 VAL A 61 11.477 -4.675 3.978 1.00 2.07 C ATOM 0 H VAL A 61 11.972 -6.412 2.031 1.00 0.66 H new ATOM 0 HA VAL A 61 14.389 -6.458 3.647 1.00 0.70 H new ATOM 0 HB VAL A 61 13.523 -4.555 4.713 1.00 0.91 H new ATOM 0 HG11 VAL A 61 13.224 -2.927 2.885 1.00 2.42 H new ATOM 0 HG12 VAL A 61 14.576 -4.049 2.598 1.00 2.42 H new ATOM 0 HG13 VAL A 61 13.035 -4.273 1.736 1.00 2.42 H new ATOM 0 HG21 VAL A 61 11.256 -3.615 4.104 1.00 2.07 H new ATOM 0 HG22 VAL A 61 10.966 -5.049 3.091 1.00 2.07 H new ATOM 0 HG23 VAL A 61 11.132 -5.224 4.854 1.00 2.07 H new ATOM 989 N GLY A 62 11.804 -8.042 4.638 1.00 0.43 N ATOM 990 CA GLY A 62 11.556 -9.070 5.626 1.00 0.62 C ATOM 991 C GLY A 62 11.032 -8.373 6.865 1.00 0.80 C ATOM 992 O GLY A 62 11.601 -8.493 7.948 1.00 1.83 O ATOM 0 H GLY A 62 11.143 -8.008 3.862 1.00 0.43 H new ATOM 0 HA2 GLY A 62 10.831 -9.795 5.255 1.00 0.62 H new ATOM 0 HA3 GLY A 62 12.471 -9.619 5.850 1.00 0.62 H new ATOM 996 N HIS A 63 9.980 -7.574 6.656 1.00 0.47 N ATOM 997 CA HIS A 63 9.472 -6.624 7.629 1.00 0.44 C ATOM 998 C HIS A 63 9.177 -7.277 8.978 1.00 0.56 C ATOM 999 O HIS A 63 8.927 -8.479 9.073 1.00 1.18 O ATOM 1000 CB HIS A 63 8.204 -5.954 7.079 1.00 0.46 C ATOM 1001 CG HIS A 63 8.429 -4.651 6.358 1.00 0.39 C ATOM 1002 ND1 HIS A 63 8.720 -4.546 5.031 1.00 0.40 N ATOM 1003 CD2 HIS A 63 8.286 -3.385 6.864 1.00 0.36 C ATOM 1004 CE1 HIS A 63 8.764 -3.240 4.722 1.00 0.37 C ATOM 1005 NE2 HIS A 63 8.492 -2.489 5.804 1.00 0.33 N ATOM 0 H HIS A 63 9.452 -7.576 5.783 1.00 0.47 H new ATOM 0 HA HIS A 63 10.247 -5.876 7.797 1.00 0.44 H new ATOM 0 HB2 HIS A 63 7.712 -6.648 6.397 1.00 0.46 H new ATOM 0 HB3 HIS A 63 7.517 -5.779 7.907 1.00 0.46 H new ATOM 0 HD1 HIS A 63 8.877 -5.321 4.387 1.00 0.40 H new ATOM 0 HD2 HIS A 63 8.058 -3.126 7.887 1.00 0.36 H new ATOM 0 HE1 HIS A 63 8.987 -2.847 3.741 1.00 0.37 H new ATOM 1013 N SER A 64 9.148 -6.444 10.019 1.00 0.43 N ATOM 1014 CA SER A 64 8.777 -6.845 11.359 1.00 0.54 C ATOM 1015 C SER A 64 7.276 -7.126 11.449 1.00 0.49 C ATOM 1016 O SER A 64 6.471 -6.651 10.644 1.00 0.45 O ATOM 1017 CB SER A 64 9.157 -5.708 12.310 1.00 0.75 C ATOM 1018 OG SER A 64 8.767 -4.467 11.749 1.00 2.24 O ATOM 0 H SER A 64 9.388 -5.455 9.944 1.00 0.43 H new ATOM 0 HA SER A 64 9.300 -7.763 11.629 1.00 0.54 H new ATOM 0 HB2 SER A 64 8.671 -5.851 13.275 1.00 0.75 H new ATOM 0 HB3 SER A 64 10.232 -5.715 12.490 1.00 0.75 H new ATOM 0 HG SER A 64 9.010 -3.741 12.361 1.00 2.24 H new ATOM 1024 N THR A 65 6.878 -7.864 12.483 1.00 0.61 N ATOM 1025 CA THR A 65 5.492 -8.202 12.715 1.00 0.70 C ATOM 1026 C THR A 65 4.659 -6.950 12.984 1.00 0.68 C ATOM 1027 O THR A 65 3.600 -6.793 12.386 1.00 0.77 O ATOM 1028 CB THR A 65 5.464 -9.207 13.864 1.00 0.88 C ATOM 1029 OG1 THR A 65 6.287 -10.292 13.482 1.00 1.07 O ATOM 1030 CG2 THR A 65 4.050 -9.696 14.137 1.00 1.04 C ATOM 0 H THR A 65 7.518 -8.242 13.182 1.00 0.61 H new ATOM 0 HA THR A 65 5.038 -8.655 11.834 1.00 0.70 H new ATOM 0 HB THR A 65 5.822 -8.739 14.781 1.00 0.88 H new ATOM 0 HG1 THR A 65 6.298 -10.962 14.197 1.00 1.07 H new ATOM 0 HG21 THR A 65 4.065 -10.410 14.960 1.00 1.04 H new ATOM 0 HG22 THR A 65 3.417 -8.849 14.402 1.00 1.04 H new ATOM 0 HG23 THR A 65 3.654 -10.180 13.244 1.00 1.04 H new ATOM 1038 N ASP A 66 5.156 -6.011 13.794 1.00 0.69 N ATOM 1039 CA ASP A 66 4.463 -4.749 14.046 1.00 0.81 C ATOM 1040 C ASP A 66 4.201 -3.993 12.743 1.00 0.71 C ATOM 1041 O ASP A 66 3.204 -3.288 12.597 1.00 0.78 O ATOM 1042 CB ASP A 66 5.311 -3.875 14.973 1.00 0.97 C ATOM 1043 CG ASP A 66 5.403 -4.477 16.369 1.00 1.56 C ATOM 1044 OD1 ASP A 66 6.118 -5.501 16.473 1.00 2.72 O ATOM 1045 OD2 ASP A 66 4.763 -3.920 17.285 1.00 2.00 O ATOM 0 H ASP A 66 6.043 -6.105 14.289 1.00 0.69 H new ATOM 0 HA ASP A 66 3.505 -4.975 14.514 1.00 0.81 H new ATOM 0 HB2 ASP A 66 6.312 -3.763 14.556 1.00 0.97 H new ATOM 0 HB3 ASP A 66 4.877 -2.877 15.033 1.00 0.97 H new ATOM 1050 N ALA A 67 5.074 -4.161 11.750 1.00 0.58 N ATOM 1051 CA ALA A 67 4.849 -3.542 10.459 1.00 0.54 C ATOM 1052 C ALA A 67 3.771 -4.290 9.686 1.00 0.59 C ATOM 1053 O ALA A 67 2.965 -3.685 8.981 1.00 0.80 O ATOM 1054 CB ALA A 67 6.135 -3.563 9.654 1.00 0.56 C ATOM 0 H ALA A 67 5.929 -4.713 11.819 1.00 0.58 H new ATOM 0 HA ALA A 67 4.524 -2.514 10.621 1.00 0.54 H new ATOM 0 HB1 ALA A 67 5.964 -3.097 8.683 1.00 0.56 H new ATOM 0 HB2 ALA A 67 6.909 -3.013 10.190 1.00 0.56 H new ATOM 0 HB3 ALA A 67 6.457 -4.594 9.510 1.00 0.56 H new ATOM 1060 N ARG A 68 3.714 -5.615 9.838 1.00 0.53 N ATOM 1061 CA ARG A 68 2.610 -6.359 9.263 1.00 0.62 C ATOM 1062 C ARG A 68 1.271 -5.846 9.886 1.00 0.69 C ATOM 1063 O ARG A 68 0.208 -6.138 9.348 1.00 0.82 O ATOM 1064 CB ARG A 68 2.769 -7.867 9.472 1.00 0.72 C ATOM 1065 CG ARG A 68 3.145 -8.519 8.128 1.00 1.28 C ATOM 1066 CD ARG A 68 4.283 -9.531 8.226 1.00 2.07 C ATOM 1067 NE ARG A 68 3.803 -10.894 7.990 1.00 2.38 N ATOM 1068 CZ ARG A 68 3.249 -11.331 6.850 1.00 2.88 C ATOM 1069 NH1 ARG A 68 3.100 -10.516 5.800 1.00 4.12 N ATOM 1070 NH2 ARG A 68 2.825 -12.590 6.775 1.00 3.13 N ATOM 0 H ARG A 68 4.402 -6.175 10.341 1.00 0.53 H new ATOM 0 HA ARG A 68 2.600 -6.192 8.186 1.00 0.62 H new ATOM 0 HB2 ARG A 68 3.540 -8.065 10.216 1.00 0.72 H new ATOM 0 HB3 ARG A 68 1.841 -8.295 9.852 1.00 0.72 H new ATOM 0 HG2 ARG A 68 2.265 -9.015 7.718 1.00 1.28 H new ATOM 0 HG3 ARG A 68 3.427 -7.737 7.423 1.00 1.28 H new ATOM 0 HD2 ARG A 68 5.056 -9.284 7.498 1.00 2.07 H new ATOM 0 HD3 ARG A 68 4.743 -9.470 9.212 1.00 2.07 H new ATOM 0 HE ARG A 68 3.898 -11.564 8.753 1.00 2.38 H new ATOM 0 HH11 ARG A 68 3.410 -9.546 5.859 1.00 4.12 H new ATOM 0 HH12 ARG A 68 2.677 -10.864 4.940 1.00 4.12 H new ATOM 0 HH21 ARG A 68 2.923 -13.210 7.579 1.00 3.13 H new ATOM 0 HH22 ARG A 68 2.402 -12.935 5.914 1.00 3.13 H new ATOM 1084 N GLU A 69 1.291 -5.132 11.036 1.00 0.70 N ATOM 1085 CA GLU A 69 0.094 -4.676 11.761 1.00 0.80 C ATOM 1086 C GLU A 69 -0.335 -3.257 11.400 1.00 0.73 C ATOM 1087 O GLU A 69 -1.525 -3.020 11.215 1.00 0.73 O ATOM 1088 CB GLU A 69 0.281 -4.716 13.286 1.00 0.96 C ATOM 1089 CG GLU A 69 0.566 -6.133 13.793 1.00 1.32 C ATOM 1090 CD GLU A 69 -0.167 -6.448 15.099 1.00 1.71 C ATOM 1091 OE1 GLU A 69 -1.407 -6.276 15.114 1.00 2.15 O ATOM 1092 OE2 GLU A 69 0.512 -6.899 16.047 1.00 2.57 O ATOM 0 H GLU A 69 2.161 -4.854 11.491 1.00 0.70 H new ATOM 0 HA GLU A 69 -0.679 -5.379 11.450 1.00 0.80 H new ATOM 0 HB2 GLU A 69 1.103 -4.058 13.568 1.00 0.96 H new ATOM 0 HB3 GLU A 69 -0.616 -4.331 13.771 1.00 0.96 H new ATOM 0 HG2 GLU A 69 0.270 -6.854 13.031 1.00 1.32 H new ATOM 0 HG3 GLU A 69 1.639 -6.252 13.945 1.00 1.32 H new ATOM 1099 N LEU A 70 0.580 -2.289 11.285 1.00 0.71 N ATOM 1100 CA LEU A 70 0.229 -0.936 10.893 1.00 0.73 C ATOM 1101 C LEU A 70 -0.518 -0.935 9.551 1.00 0.67 C ATOM 1102 O LEU A 70 -1.441 -0.151 9.359 1.00 0.69 O ATOM 1103 CB LEU A 70 1.534 -0.138 10.835 1.00 0.85 C ATOM 1104 CG LEU A 70 2.014 0.355 12.198 1.00 0.71 C ATOM 1105 CD1 LEU A 70 3.545 0.390 12.244 1.00 2.10 C ATOM 1106 CD2 LEU A 70 1.468 1.754 12.422 1.00 1.11 C ATOM 0 H LEU A 70 1.575 -2.428 11.461 1.00 0.71 H new ATOM 0 HA LEU A 70 -0.451 -0.477 11.611 1.00 0.73 H new ATOM 0 HB2 LEU A 70 2.310 -0.760 10.390 1.00 0.85 H new ATOM 0 HB3 LEU A 70 1.396 0.720 10.176 1.00 0.85 H new ATOM 0 HG LEU A 70 1.660 -0.321 12.976 1.00 0.71 H new ATOM 0 HD11 LEU A 70 3.872 0.744 13.222 1.00 2.10 H new ATOM 0 HD12 LEU A 70 3.937 -0.612 12.071 1.00 2.10 H new ATOM 0 HD13 LEU A 70 3.917 1.064 11.472 1.00 2.10 H new ATOM 0 HD21 LEU A 70 1.801 2.123 13.392 1.00 1.11 H new ATOM 0 HD22 LEU A 70 1.832 2.417 11.637 1.00 1.11 H new ATOM 0 HD23 LEU A 70 0.379 1.728 12.398 1.00 1.11 H new ATOM 1118 N SER A 71 -0.201 -1.861 8.641 1.00 0.71 N ATOM 1119 CA SER A 71 -0.967 -2.072 7.418 1.00 0.78 C ATOM 1120 C SER A 71 -2.429 -2.292 7.716 1.00 0.64 C ATOM 1121 O SER A 71 -3.289 -1.743 7.036 1.00 0.72 O ATOM 1122 CB SER A 71 -0.299 -3.197 6.625 1.00 0.93 C ATOM 1123 OG SER A 71 -0.773 -4.463 7.023 1.00 1.88 O ATOM 0 H SER A 71 0.599 -2.486 8.737 1.00 0.71 H new ATOM 0 HA SER A 71 -0.958 -1.180 6.791 1.00 0.78 H new ATOM 0 HB2 SER A 71 -0.488 -3.055 5.561 1.00 0.93 H new ATOM 0 HB3 SER A 71 0.781 -3.151 6.766 1.00 0.93 H new ATOM 0 HG SER A 71 -0.260 -4.776 7.797 1.00 1.88 H new ATOM 1129 N LYS A 72 -2.754 -3.050 8.747 1.00 0.60 N ATOM 1130 CA LYS A 72 -4.139 -3.316 9.069 1.00 0.63 C ATOM 1131 C LYS A 72 -4.931 -2.028 9.322 1.00 0.58 C ATOM 1132 O LYS A 72 -6.140 -2.023 9.120 1.00 0.73 O ATOM 1133 CB LYS A 72 -4.148 -4.253 10.272 1.00 0.77 C ATOM 1134 CG LYS A 72 -5.480 -4.976 10.375 1.00 0.88 C ATOM 1135 CD LYS A 72 -5.449 -5.892 11.601 1.00 1.83 C ATOM 1136 CE LYS A 72 -6.522 -6.966 11.447 1.00 2.24 C ATOM 1137 NZ LYS A 72 -6.132 -7.968 10.431 1.00 3.28 N ATOM 0 H LYS A 72 -2.079 -3.490 9.372 1.00 0.60 H new ATOM 0 HA LYS A 72 -4.641 -3.789 8.225 1.00 0.63 H new ATOM 0 HB2 LYS A 72 -3.340 -4.979 10.181 1.00 0.77 H new ATOM 0 HB3 LYS A 72 -3.965 -3.685 11.184 1.00 0.77 H new ATOM 0 HG2 LYS A 72 -6.294 -4.257 10.461 1.00 0.88 H new ATOM 0 HG3 LYS A 72 -5.664 -5.559 9.473 1.00 0.88 H new ATOM 0 HD2 LYS A 72 -4.467 -6.353 11.701 1.00 1.83 H new ATOM 0 HD3 LYS A 72 -5.623 -5.313 12.508 1.00 1.83 H new ATOM 0 HE2 LYS A 72 -6.686 -7.460 12.405 1.00 2.24 H new ATOM 0 HE3 LYS A 72 -7.466 -6.502 11.161 1.00 2.24 H new ATOM 0 HZ1 LYS A 72 -6.642 -8.857 10.606 1.00 3.28 H new ATOM 0 HZ2 LYS A 72 -6.371 -7.613 9.483 1.00 3.28 H new ATOM 0 HZ3 LYS A 72 -5.108 -8.140 10.488 1.00 3.28 H new ATOM 1151 N THR A 73 -4.267 -0.934 9.710 1.00 0.52 N ATOM 1152 CA THR A 73 -4.898 0.367 9.922 1.00 0.52 C ATOM 1153 C THR A 73 -4.799 1.264 8.673 1.00 0.51 C ATOM 1154 O THR A 73 -5.427 2.315 8.596 1.00 0.74 O ATOM 1155 CB THR A 73 -4.298 0.974 11.204 1.00 0.59 C ATOM 1156 OG1 THR A 73 -5.331 1.475 12.021 1.00 1.43 O ATOM 1157 CG2 THR A 73 -3.261 2.077 10.993 1.00 1.11 C ATOM 0 H THR A 73 -3.263 -0.930 9.887 1.00 0.52 H new ATOM 0 HA THR A 73 -5.973 0.263 10.072 1.00 0.52 H new ATOM 0 HB THR A 73 -3.762 0.150 11.675 1.00 0.59 H new ATOM 0 HG1 THR A 73 -4.946 1.859 12.836 1.00 1.43 H new ATOM 0 HG21 THR A 73 -2.906 2.432 11.960 1.00 1.11 H new ATOM 0 HG22 THR A 73 -2.422 1.683 10.420 1.00 1.11 H new ATOM 0 HG23 THR A 73 -3.715 2.904 10.448 1.00 1.11 H new ATOM 1165 N PHE A 74 -4.033 0.831 7.673 1.00 0.42 N ATOM 1166 CA PHE A 74 -3.860 1.463 6.374 1.00 0.47 C ATOM 1167 C PHE A 74 -4.695 0.786 5.288 1.00 0.44 C ATOM 1168 O PHE A 74 -4.841 1.351 4.215 1.00 0.47 O ATOM 1169 CB PHE A 74 -2.370 1.425 6.022 1.00 0.57 C ATOM 1170 CG PHE A 74 -1.440 2.056 7.026 1.00 0.58 C ATOM 1171 CD1 PHE A 74 -1.880 3.094 7.869 1.00 1.95 C ATOM 1172 CD2 PHE A 74 -0.114 1.596 7.105 1.00 1.47 C ATOM 1173 CE1 PHE A 74 -1.005 3.644 8.813 1.00 2.02 C ATOM 1174 CE2 PHE A 74 0.771 2.185 8.010 1.00 1.49 C ATOM 1175 CZ PHE A 74 0.315 3.183 8.877 1.00 0.83 C ATOM 0 H PHE A 74 -3.484 -0.024 7.758 1.00 0.42 H new ATOM 0 HA PHE A 74 -4.211 2.493 6.428 1.00 0.47 H new ATOM 0 HB2 PHE A 74 -2.075 0.384 5.886 1.00 0.57 H new ATOM 0 HB3 PHE A 74 -2.230 1.924 5.063 1.00 0.57 H new ATOM 0 HD1 PHE A 74 -2.891 3.465 7.788 1.00 1.95 H new ATOM 0 HD2 PHE A 74 0.219 0.790 6.468 1.00 1.47 H new ATOM 0 HE1 PHE A 74 -1.345 4.417 9.486 1.00 2.02 H new ATOM 0 HE2 PHE A 74 1.804 1.871 8.040 1.00 1.49 H new ATOM 0 HZ PHE A 74 0.991 3.604 9.606 1.00 0.83 H new ATOM 1185 N ILE A 75 -5.253 -0.409 5.496 1.00 0.46 N ATOM 1186 CA ILE A 75 -6.114 -1.020 4.495 1.00 0.44 C ATOM 1187 C ILE A 75 -7.322 -0.104 4.282 1.00 0.46 C ATOM 1188 O ILE A 75 -8.150 0.069 5.173 1.00 0.64 O ATOM 1189 CB ILE A 75 -6.436 -2.482 4.887 1.00 0.48 C ATOM 1190 CG1 ILE A 75 -5.961 -3.423 3.774 1.00 0.67 C ATOM 1191 CG2 ILE A 75 -7.916 -2.789 5.157 1.00 0.70 C ATOM 1192 CD1 ILE A 75 -5.791 -4.860 4.282 1.00 0.97 C ATOM 0 H ILE A 75 -5.123 -0.964 6.342 1.00 0.46 H new ATOM 0 HA ILE A 75 -5.624 -1.109 3.525 1.00 0.44 H new ATOM 0 HB ILE A 75 -5.912 -2.636 5.831 1.00 0.48 H new ATOM 0 HG12 ILE A 75 -6.679 -3.409 2.954 1.00 0.67 H new ATOM 0 HG13 ILE A 75 -5.013 -3.064 3.373 1.00 0.67 H new ATOM 0 HG21 ILE A 75 -8.027 -3.840 5.423 1.00 0.70 H new ATOM 0 HG22 ILE A 75 -8.273 -2.167 5.978 1.00 0.70 H new ATOM 0 HG23 ILE A 75 -8.501 -2.578 4.262 1.00 0.70 H new ATOM 0 HD11 ILE A 75 -5.453 -5.497 3.465 1.00 0.97 H new ATOM 0 HD12 ILE A 75 -5.053 -4.877 5.084 1.00 0.97 H new ATOM 0 HD13 ILE A 75 -6.745 -5.228 4.659 1.00 0.97 H new ATOM 1204 N ILE A 76 -7.407 0.517 3.107 1.00 0.45 N ATOM 1205 CA ILE A 76 -8.578 1.297 2.731 1.00 0.47 C ATOM 1206 C ILE A 76 -9.498 0.464 1.853 1.00 0.48 C ATOM 1207 O ILE A 76 -10.563 0.939 1.486 1.00 0.56 O ATOM 1208 CB ILE A 76 -8.186 2.617 2.047 1.00 0.47 C ATOM 1209 CG1 ILE A 76 -7.415 2.401 0.733 1.00 0.49 C ATOM 1210 CG2 ILE A 76 -7.376 3.469 3.017 1.00 0.50 C ATOM 1211 CD1 ILE A 76 -8.373 2.399 -0.447 1.00 0.70 C ATOM 0 H ILE A 76 -6.674 0.493 2.398 1.00 0.45 H new ATOM 0 HA ILE A 76 -9.118 1.564 3.640 1.00 0.47 H new ATOM 0 HB ILE A 76 -9.105 3.137 1.778 1.00 0.47 H new ATOM 0 HG12 ILE A 76 -6.672 3.189 0.606 1.00 0.49 H new ATOM 0 HG13 ILE A 76 -6.874 1.456 0.772 1.00 0.49 H new ATOM 0 HG21 ILE A 76 -7.097 4.405 2.534 1.00 0.50 H new ATOM 0 HG22 ILE A 76 -7.975 3.682 3.902 1.00 0.50 H new ATOM 0 HG23 ILE A 76 -6.475 2.930 3.310 1.00 0.50 H new ATOM 0 HD11 ILE A 76 -7.813 2.245 -1.370 1.00 0.70 H new ATOM 0 HD12 ILE A 76 -9.099 1.595 -0.325 1.00 0.70 H new ATOM 0 HD13 ILE A 76 -8.894 3.355 -0.494 1.00 0.70 H new ATOM 1223 N GLY A 77 -9.109 -0.759 1.488 1.00 0.50 N ATOM 1224 CA GLY A 77 -9.912 -1.607 0.636 1.00 0.57 C ATOM 1225 C GLY A 77 -9.144 -2.887 0.337 1.00 0.41 C ATOM 1226 O GLY A 77 -8.073 -3.137 0.885 1.00 0.42 O ATOM 0 H GLY A 77 -8.227 -1.180 1.780 1.00 0.50 H new ATOM 0 HA2 GLY A 77 -10.858 -1.842 1.124 1.00 0.57 H new ATOM 0 HA3 GLY A 77 -10.152 -1.088 -0.292 1.00 0.57 H new ATOM 1230 N GLU A 78 -9.675 -3.691 -0.571 1.00 0.41 N ATOM 1231 CA GLU A 78 -8.989 -4.838 -1.126 1.00 0.42 C ATOM 1232 C GLU A 78 -9.163 -4.702 -2.636 1.00 0.46 C ATOM 1233 O GLU A 78 -10.055 -3.977 -3.092 1.00 0.56 O ATOM 1234 CB GLU A 78 -9.573 -6.116 -0.496 1.00 0.49 C ATOM 1235 CG GLU A 78 -9.030 -7.450 -1.056 1.00 1.88 C ATOM 1236 CD GLU A 78 -10.090 -8.512 -1.376 1.00 2.33 C ATOM 1237 OE1 GLU A 78 -11.270 -8.147 -1.563 1.00 3.02 O ATOM 1238 OE2 GLU A 78 -9.695 -9.703 -1.394 1.00 3.20 O ATOM 0 H GLU A 78 -10.614 -3.558 -0.947 1.00 0.41 H new ATOM 0 HA GLU A 78 -7.922 -4.895 -0.909 1.00 0.42 H new ATOM 0 HB2 GLU A 78 -9.382 -6.090 0.577 1.00 0.49 H new ATOM 0 HB3 GLU A 78 -10.655 -6.102 -0.628 1.00 0.49 H new ATOM 0 HG2 GLU A 78 -8.466 -7.240 -1.965 1.00 1.88 H new ATOM 0 HG3 GLU A 78 -8.328 -7.868 -0.334 1.00 1.88 H new ATOM 1245 N LEU A 79 -8.282 -5.332 -3.414 1.00 0.56 N ATOM 1246 CA LEU A 79 -8.454 -5.388 -4.845 1.00 0.67 C ATOM 1247 C LEU A 79 -9.779 -6.036 -5.194 1.00 0.52 C ATOM 1248 O LEU A 79 -10.344 -6.791 -4.407 1.00 0.79 O ATOM 1249 CB LEU A 79 -7.304 -6.186 -5.481 1.00 1.10 C ATOM 1250 CG LEU A 79 -6.101 -5.333 -5.875 1.00 0.66 C ATOM 1251 CD1 LEU A 79 -6.543 -4.096 -6.638 1.00 1.74 C ATOM 1252 CD2 LEU A 79 -5.226 -4.936 -4.686 1.00 2.01 C ATOM 0 H LEU A 79 -7.448 -5.806 -3.068 1.00 0.56 H new ATOM 0 HA LEU A 79 -8.446 -4.370 -5.235 1.00 0.67 H new ATOM 0 HB2 LEU A 79 -6.978 -6.955 -4.780 1.00 1.10 H new ATOM 0 HB3 LEU A 79 -7.678 -6.700 -6.367 1.00 1.10 H new ATOM 0 HG LEU A 79 -5.486 -5.958 -6.523 1.00 0.66 H new ATOM 0 HD11 LEU A 79 -5.669 -3.504 -6.908 1.00 1.74 H new ATOM 0 HD12 LEU A 79 -7.072 -4.396 -7.543 1.00 1.74 H new ATOM 0 HD13 LEU A 79 -7.206 -3.499 -6.011 1.00 1.74 H new ATOM 0 HD21 LEU A 79 -4.389 -4.331 -5.036 1.00 2.01 H new ATOM 0 HD22 LEU A 79 -5.818 -4.360 -3.975 1.00 2.01 H new ATOM 0 HD23 LEU A 79 -4.846 -5.834 -4.198 1.00 2.01 H new ATOM 1264 N HIS A 80 -10.258 -5.746 -6.401 1.00 0.42 N ATOM 1265 CA HIS A 80 -11.500 -6.331 -6.868 1.00 0.55 C ATOM 1266 C HIS A 80 -11.492 -7.851 -6.730 1.00 0.93 C ATOM 1267 O HIS A 80 -10.468 -8.499 -6.945 1.00 1.12 O ATOM 1268 CB HIS A 80 -11.756 -5.954 -8.331 1.00 0.69 C ATOM 1269 CG HIS A 80 -12.856 -4.944 -8.492 1.00 0.82 C ATOM 1270 ND1 HIS A 80 -13.836 -4.960 -9.460 1.00 1.37 N ATOM 1271 CD2 HIS A 80 -13.081 -3.862 -7.686 1.00 0.94 C ATOM 1272 CE1 HIS A 80 -14.630 -3.896 -9.240 1.00 1.41 C ATOM 1273 NE2 HIS A 80 -14.208 -3.202 -8.174 1.00 1.13 N ATOM 0 H HIS A 80 -9.806 -5.115 -7.063 1.00 0.42 H new ATOM 0 HA HIS A 80 -12.300 -5.932 -6.244 1.00 0.55 H new ATOM 0 HB2 HIS A 80 -10.838 -5.556 -8.764 1.00 0.69 H new ATOM 0 HB3 HIS A 80 -12.010 -6.853 -8.893 1.00 0.69 H new ATOM 0 HD2 HIS A 80 -12.493 -3.572 -6.828 1.00 0.94 H new ATOM 0 HE1 HIS A 80 -15.490 -3.637 -9.840 1.00 1.41 H new ATOM 0 HE2 HIS A 80 -14.630 -2.355 -7.793 1.00 1.13 H new