USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 13 LYS NZ :NH3+ -165:sc= -0.0347 (180deg=-0.331) USER MOD Set 1.2: A 34 ASN : amide:sc=-0.00955 X(o=-0.044,f=-0.0019) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.124 K(o=-0.12,f=-2.3!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -115:sc= -0.11 (180deg=-0.287) USER MOD Single : A 35 ASN : amide:sc= -0.71 X(o=-0.71,f=-0.53!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 148:sc= -1.69 (180deg=-4.78!) USER MOD Single : A 47 ASN : amide:sc= -0.402 X(o=-0.4,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.409 10.126 5.916 1.00 0.00 N ATOM 84 CA ASN A 7 3.272 9.270 7.091 1.00 0.00 C ATOM 85 C ASN A 7 2.138 8.277 6.905 1.00 0.00 C ATOM 86 O ASN A 7 2.300 7.084 7.155 1.00 0.00 O ATOM 87 CB ASN A 7 3.027 10.122 8.339 1.00 0.00 C ATOM 88 CG ASN A 7 3.796 9.619 9.545 1.00 0.00 C ATOM 89 OD1 ASN A 7 5.007 9.821 9.653 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.092 8.955 10.459 1.00 0.00 N ATOM 0 HA ASN A 7 4.200 8.712 7.219 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.314 11.153 8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.961 10.127 8.568 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.554 8.589 11.292 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.091 8.812 10.327 1.00 0.00 H new ATOM 97 N SER A 8 0.987 8.769 6.456 1.00 0.00 N ATOM 98 CA SER A 8 -0.171 7.927 6.227 1.00 0.00 C ATOM 99 C SER A 8 0.069 7.006 5.035 1.00 0.00 C ATOM 100 O SER A 8 -0.420 5.877 4.998 1.00 0.00 O ATOM 101 CB SER A 8 -1.418 8.782 5.989 1.00 0.00 C ATOM 102 OG SER A 8 -2.320 8.684 7.078 1.00 0.00 O ATOM 0 H SER A 8 0.836 9.755 6.244 1.00 0.00 H new ATOM 0 HA SER A 8 -0.332 7.316 7.115 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.127 9.823 5.846 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.913 8.461 5.073 1.00 0.00 H new ATOM 0 HG SER A 8 -3.107 9.241 6.902 1.00 0.00 H new ATOM 108 N LEU A 9 0.831 7.500 4.065 1.00 0.00 N ATOM 109 CA LEU A 9 1.149 6.730 2.870 1.00 0.00 C ATOM 110 C LEU A 9 2.005 5.517 3.224 1.00 0.00 C ATOM 111 O LEU A 9 1.765 4.406 2.748 1.00 0.00 O ATOM 112 CB LEU A 9 1.897 7.612 1.868 1.00 0.00 C ATOM 113 CG LEU A 9 2.067 7.022 0.465 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.618 8.066 -0.481 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.976 5.803 0.494 1.00 0.00 C ATOM 0 H LEU A 9 1.241 8.434 4.084 1.00 0.00 H new ATOM 0 HA LEU A 9 0.217 6.382 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.369 8.561 1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.885 7.833 2.272 1.00 0.00 H new ATOM 0 HG LEU A 9 1.087 6.706 0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.734 7.632 -1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.930 8.910 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.588 8.409 -0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.080 5.403 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.957 6.089 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.543 5.042 1.143 1.00 0.00 H new ATOM 127 N ALA A 10 3.015 5.748 4.058 1.00 0.00 N ATOM 128 CA ALA A 10 3.928 4.690 4.476 1.00 0.00 C ATOM 129 C ALA A 10 3.221 3.629 5.313 1.00 0.00 C ATOM 130 O ALA A 10 3.721 2.516 5.458 1.00 0.00 O ATOM 131 CB ALA A 10 5.094 5.281 5.252 1.00 0.00 C ATOM 0 H ALA A 10 3.222 6.663 4.459 1.00 0.00 H new ATOM 0 HA ALA A 10 4.304 4.203 3.576 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.769 4.482 5.559 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.632 5.987 4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.719 5.798 6.135 1.00 0.00 H new ATOM 137 N GLN A 11 2.060 3.974 5.859 1.00 0.00 N ATOM 138 CA GLN A 11 1.296 3.047 6.677 1.00 0.00 C ATOM 139 C GLN A 11 0.521 2.075 5.803 1.00 0.00 C ATOM 140 O GLN A 11 0.475 0.881 6.085 1.00 0.00 O ATOM 141 CB GLN A 11 0.347 3.812 7.596 1.00 0.00 C ATOM 142 CG GLN A 11 -0.649 2.914 8.292 1.00 0.00 C ATOM 143 CD GLN A 11 -1.661 3.682 9.110 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.780 4.902 8.991 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.404 2.972 9.955 1.00 0.00 N ATOM 0 H GLN A 11 1.629 4.892 5.748 1.00 0.00 H new ATOM 0 HA GLN A 11 1.991 2.474 7.292 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.929 4.350 8.345 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.191 4.560 7.013 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.172 2.313 7.547 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.114 2.221 8.942 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.274 1.963 10.024 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.103 3.437 10.534 1.00 0.00 H new ATOM 154 N ALA A 12 -0.079 2.580 4.735 1.00 0.00 N ATOM 155 CA ALA A 12 -0.831 1.731 3.824 1.00 0.00 C ATOM 156 C ALA A 12 0.020 0.539 3.410 1.00 0.00 C ATOM 157 O ALA A 12 -0.469 -0.584 3.292 1.00 0.00 O ATOM 158 CB ALA A 12 -1.257 2.522 2.605 1.00 0.00 C ATOM 0 H ALA A 12 -0.060 3.567 4.479 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.725 1.368 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.819 1.876 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.885 3.357 2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.374 2.903 2.091 1.00 0.00 H new ATOM 164 N LYS A 13 1.304 0.805 3.211 1.00 0.00 N ATOM 165 CA LYS A 13 2.260 -0.228 2.830 1.00 0.00 C ATOM 166 C LYS A 13 2.826 -0.901 4.069 1.00 0.00 C ATOM 167 O LYS A 13 2.751 -2.118 4.209 1.00 0.00 O ATOM 168 CB LYS A 13 3.391 0.358 1.990 1.00 0.00 C ATOM 169 CG LYS A 13 3.650 1.827 2.251 1.00 0.00 C ATOM 170 CD LYS A 13 5.009 2.251 1.723 1.00 0.00 C ATOM 171 CE LYS A 13 4.935 3.579 0.985 1.00 0.00 C ATOM 172 NZ LYS A 13 6.130 3.804 0.126 1.00 0.00 N ATOM 0 H LYS A 13 1.711 1.735 3.308 1.00 0.00 H new ATOM 0 HA LYS A 13 1.736 -0.971 2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.305 -0.203 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.155 0.222 0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.871 2.425 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.596 2.023 3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.712 2.334 2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.395 1.483 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.036 3.603 0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.849 4.391 1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.171 4.804 -0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.990 3.558 0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.064 3.207 -0.723 1.00 0.00 H new ATOM 186 N GLU A 14 3.374 -0.099 4.985 1.00 0.00 N ATOM 187 CA GLU A 14 3.923 -0.632 6.226 1.00 0.00 C ATOM 188 C GLU A 14 2.912 -1.581 6.849 1.00 0.00 C ATOM 189 O GLU A 14 3.265 -2.612 7.422 1.00 0.00 O ATOM 190 CB GLU A 14 4.247 0.504 7.201 1.00 0.00 C ATOM 191 CG GLU A 14 5.589 1.169 6.936 1.00 0.00 C ATOM 192 CD GLU A 14 5.752 2.473 7.693 1.00 0.00 C ATOM 193 OE1 GLU A 14 5.097 2.635 8.743 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.537 3.330 7.236 1.00 0.00 O ATOM 0 H GLU A 14 3.447 0.914 4.889 1.00 0.00 H new ATOM 0 HA GLU A 14 4.846 -1.169 6.009 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.460 1.256 7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.240 0.112 8.218 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.391 0.487 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.692 1.358 5.867 1.00 0.00 H new ATOM 201 N ALA A 15 1.643 -1.223 6.696 1.00 0.00 N ATOM 202 CA ALA A 15 0.547 -2.038 7.209 1.00 0.00 C ATOM 203 C ALA A 15 0.246 -3.186 6.248 1.00 0.00 C ATOM 204 O ALA A 15 0.149 -4.343 6.655 1.00 0.00 O ATOM 205 CB ALA A 15 -0.693 -1.185 7.428 1.00 0.00 C ATOM 0 H ALA A 15 1.346 -0.371 6.220 1.00 0.00 H new ATOM 0 HA ALA A 15 0.846 -2.460 8.169 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.501 -1.809 7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.470 -0.397 8.148 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.998 -0.737 6.482 1.00 0.00 H new ATOM 211 N ALA A 16 0.115 -2.855 4.963 1.00 0.00 N ATOM 212 CA ALA A 16 -0.159 -3.856 3.935 1.00 0.00 C ATOM 213 C ALA A 16 0.952 -4.901 3.890 1.00 0.00 C ATOM 214 O ALA A 16 0.736 -6.039 3.472 1.00 0.00 O ATOM 215 CB ALA A 16 -0.315 -3.191 2.573 1.00 0.00 C ATOM 0 H ALA A 16 0.194 -1.901 4.611 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.093 -4.358 4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.519 -3.951 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.142 -2.482 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.604 -2.664 2.318 1.00 0.00 H new ATOM 221 N ILE A 17 2.142 -4.501 4.327 1.00 0.00 N ATOM 222 CA ILE A 17 3.296 -5.387 4.347 1.00 0.00 C ATOM 223 C ILE A 17 3.146 -6.418 5.460 1.00 0.00 C ATOM 224 O ILE A 17 3.515 -7.582 5.301 1.00 0.00 O ATOM 225 CB ILE A 17 4.606 -4.573 4.528 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.340 -4.441 3.191 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.520 -5.197 5.576 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.630 -3.007 2.800 1.00 0.00 C ATOM 0 H ILE A 17 2.331 -3.561 4.674 1.00 0.00 H new ATOM 0 HA ILE A 17 3.351 -5.911 3.393 1.00 0.00 H new ATOM 0 HB ILE A 17 4.330 -3.580 4.882 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.279 -4.991 3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.741 -4.908 2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.425 -4.598 5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.003 -5.231 6.535 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.786 -6.209 5.271 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.151 -2.989 1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.693 -2.457 2.713 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.255 -2.541 3.562 1.00 0.00 H new ATOM 240 N LYS A 18 2.588 -5.981 6.583 1.00 0.00 N ATOM 241 CA LYS A 18 2.369 -6.859 7.725 1.00 0.00 C ATOM 242 C LYS A 18 1.501 -8.046 7.326 1.00 0.00 C ATOM 243 O LYS A 18 1.632 -9.139 7.878 1.00 0.00 O ATOM 244 CB LYS A 18 1.711 -6.077 8.863 1.00 0.00 C ATOM 245 CG LYS A 18 2.597 -5.924 10.089 1.00 0.00 C ATOM 246 CD LYS A 18 3.092 -4.495 10.246 1.00 0.00 C ATOM 247 CE LYS A 18 4.352 -4.431 11.094 1.00 0.00 C ATOM 248 NZ LYS A 18 5.572 -4.748 10.303 1.00 0.00 N ATOM 0 H LYS A 18 2.278 -5.020 6.727 1.00 0.00 H new ATOM 0 HA LYS A 18 3.332 -7.238 8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.434 -5.087 8.500 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.788 -6.580 9.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.041 -6.217 10.980 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.450 -6.598 10.009 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.292 -4.068 9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.312 -3.887 10.705 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.448 -3.435 11.526 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.266 -5.132 11.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.409 -4.693 10.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.492 -5.708 9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.669 -4.064 9.525 1.00 0.00 H new ATOM 262 N GLU A 19 0.621 -7.825 6.355 1.00 0.00 N ATOM 263 CA GLU A 19 -0.260 -8.879 5.874 1.00 0.00 C ATOM 264 C GLU A 19 0.502 -9.838 4.973 1.00 0.00 C ATOM 265 O GLU A 19 0.270 -11.047 5.002 1.00 0.00 O ATOM 266 CB GLU A 19 -1.450 -8.280 5.124 1.00 0.00 C ATOM 267 CG GLU A 19 -2.582 -7.837 6.038 1.00 0.00 C ATOM 268 CD GLU A 19 -3.680 -8.876 6.154 1.00 0.00 C ATOM 269 OE1 GLU A 19 -3.358 -10.050 6.436 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.861 -8.517 5.963 1.00 0.00 O ATOM 0 H GLU A 19 0.500 -6.927 5.887 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.635 -9.434 6.734 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.109 -7.425 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.832 -9.016 4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.181 -7.625 7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.006 -6.907 5.660 1.00 0.00 H new ATOM 277 N LEU A 20 1.421 -9.298 4.182 1.00 0.00 N ATOM 278 CA LEU A 20 2.221 -10.121 3.289 1.00 0.00 C ATOM 279 C LEU A 20 3.059 -11.105 4.093 1.00 0.00 C ATOM 280 O LEU A 20 3.311 -12.229 3.657 1.00 0.00 O ATOM 281 CB LEU A 20 3.120 -9.254 2.411 1.00 0.00 C ATOM 282 CG LEU A 20 2.757 -9.278 0.927 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.200 -7.934 0.491 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.956 -9.670 0.079 1.00 0.00 C ATOM 0 H LEU A 20 1.629 -8.300 4.142 1.00 0.00 H new ATOM 0 HA LEU A 20 1.546 -10.679 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.075 -8.225 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.152 -9.586 2.527 1.00 0.00 H new ATOM 0 HG LEU A 20 1.984 -10.032 0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.948 -7.971 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.305 -7.706 1.070 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.947 -7.159 0.659 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.670 -9.679 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.760 -8.949 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.299 -10.663 0.371 1.00 0.00 H new ATOM 296 N LYS A 21 3.478 -10.675 5.279 1.00 0.00 N ATOM 297 CA LYS A 21 4.275 -11.518 6.159 1.00 0.00 C ATOM 298 C LYS A 21 3.366 -12.439 6.960 1.00 0.00 C ATOM 299 O LYS A 21 3.693 -13.602 7.197 1.00 0.00 O ATOM 300 CB LYS A 21 5.123 -10.662 7.102 1.00 0.00 C ATOM 301 CG LYS A 21 4.305 -9.718 7.968 1.00 0.00 C ATOM 302 CD LYS A 21 5.185 -8.962 8.952 1.00 0.00 C ATOM 303 CE LYS A 21 4.557 -8.909 10.336 1.00 0.00 C ATOM 304 NZ LYS A 21 5.134 -9.935 11.247 1.00 0.00 N ATOM 0 H LYS A 21 3.278 -9.747 5.652 1.00 0.00 H new ATOM 0 HA LYS A 21 4.945 -12.123 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.708 -11.318 7.747 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.831 -10.079 6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.774 -9.008 7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.550 -10.285 8.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.161 -9.443 9.013 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.352 -7.948 8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.706 -7.918 10.765 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.481 -9.062 10.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.680 -9.866 12.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.970 -10.883 10.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.157 -9.774 11.347 1.00 0.00 H new ATOM 318 N GLN A 22 2.212 -11.913 7.364 1.00 0.00 N ATOM 319 CA GLN A 22 1.245 -12.694 8.124 1.00 0.00 C ATOM 320 C GLN A 22 0.601 -13.750 7.230 1.00 0.00 C ATOM 321 O GLN A 22 0.198 -14.815 7.697 1.00 0.00 O ATOM 322 CB GLN A 22 0.170 -11.783 8.717 1.00 0.00 C ATOM 323 CG GLN A 22 -0.465 -12.335 9.983 1.00 0.00 C ATOM 324 CD GLN A 22 -1.885 -11.844 10.185 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.459 -11.194 9.312 1.00 0.00 O ATOM 326 NE2 GLN A 22 -2.460 -12.155 11.341 1.00 0.00 N ATOM 0 H GLN A 22 1.926 -10.952 7.177 1.00 0.00 H new ATOM 0 HA GLN A 22 1.768 -13.193 8.940 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.610 -10.810 8.936 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.608 -11.620 7.971 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.464 -13.424 9.941 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.140 -12.049 10.843 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.947 -12.696 12.037 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.415 -11.853 11.533 1.00 0.00 H new ATOM 335 N TYR A 23 0.516 -13.445 5.938 1.00 0.00 N ATOM 336 CA TYR A 23 -0.068 -14.361 4.966 1.00 0.00 C ATOM 337 C TYR A 23 0.961 -15.384 4.508 1.00 0.00 C ATOM 338 O TYR A 23 0.649 -16.563 4.335 1.00 0.00 O ATOM 339 CB TYR A 23 -0.588 -13.589 3.753 1.00 0.00 C ATOM 340 CG TYR A 23 -1.984 -13.049 3.929 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.044 -13.894 4.226 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.242 -11.693 3.794 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.323 -13.401 4.385 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.516 -11.192 3.950 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.556 -12.048 4.246 1.00 0.00 C ATOM 346 OH TYR A 23 -5.829 -11.552 4.402 1.00 0.00 O ATOM 0 H TYR A 23 0.846 -12.566 5.540 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.897 -14.880 5.447 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.089 -12.760 3.544 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.569 -14.244 2.882 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.865 -14.954 4.334 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.431 -11.019 3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.138 -14.071 4.617 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.699 -10.133 3.841 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.820 -10.581 4.273 1.00 0.00 H new ATOM 356 N GLY A 24 2.188 -14.921 4.303 1.00 0.00 N ATOM 357 CA GLY A 24 3.248 -15.801 3.858 1.00 0.00 C ATOM 358 C GLY A 24 3.714 -15.489 2.449 1.00 0.00 C ATOM 359 O GLY A 24 4.707 -16.051 1.984 1.00 0.00 O ATOM 0 H GLY A 24 2.467 -13.949 4.438 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.093 -15.720 4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.900 -16.833 3.901 1.00 0.00 H new ATOM 363 N ILE A 25 3.002 -14.595 1.757 1.00 0.00 N ATOM 364 CA ILE A 25 3.375 -14.231 0.385 1.00 0.00 C ATOM 365 C ILE A 25 4.866 -13.888 0.298 1.00 0.00 C ATOM 366 O ILE A 25 5.549 -13.807 1.318 1.00 0.00 O ATOM 367 CB ILE A 25 2.557 -13.039 -0.178 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.299 -12.757 0.650 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.177 -13.315 -1.625 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.427 -11.669 0.058 1.00 0.00 C ATOM 0 H ILE A 25 2.176 -14.116 2.116 1.00 0.00 H new ATOM 0 HA ILE A 25 3.149 -15.108 -0.222 1.00 0.00 H new ATOM 0 HB ILE A 25 3.187 -12.151 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.716 -13.674 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.593 -12.469 1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.603 -12.476 -2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.081 -13.445 -2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.575 -14.222 -1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.447 -11.518 0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.995 -10.741 -0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.104 -11.964 -0.940 1.00 0.00 H new ATOM 382 N GLY A 26 5.367 -13.694 -0.923 1.00 0.00 N ATOM 383 CA GLY A 26 6.770 -13.371 -1.102 1.00 0.00 C ATOM 384 C GLY A 26 7.065 -11.902 -0.867 1.00 0.00 C ATOM 385 O GLY A 26 6.153 -11.077 -0.824 1.00 0.00 O ATOM 0 H GLY A 26 4.826 -13.755 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.368 -13.972 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.075 -13.642 -2.113 1.00 0.00 H new ATOM 389 N ASP A 27 8.346 -11.576 -0.717 1.00 0.00 N ATOM 390 CA ASP A 27 8.763 -10.198 -0.487 1.00 0.00 C ATOM 391 C ASP A 27 8.609 -9.362 -1.751 1.00 0.00 C ATOM 392 O ASP A 27 8.479 -8.142 -1.683 1.00 0.00 O ATOM 393 CB ASP A 27 10.211 -10.151 0.004 1.00 0.00 C ATOM 394 CG ASP A 27 10.309 -9.904 1.497 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.856 -10.771 2.273 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.839 -8.843 1.890 1.00 0.00 O ATOM 0 H ASP A 27 9.112 -12.248 -0.751 1.00 0.00 H new ATOM 0 HA ASP A 27 8.117 -9.776 0.283 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.704 -11.092 -0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.746 -9.364 -0.527 1.00 0.00 H new ATOM 401 N TYR A 28 8.607 -10.022 -2.907 1.00 0.00 N ATOM 402 CA TYR A 28 8.447 -9.323 -4.180 1.00 0.00 C ATOM 403 C TYR A 28 7.310 -8.318 -4.086 1.00 0.00 C ATOM 404 O TYR A 28 7.433 -7.167 -4.498 1.00 0.00 O ATOM 405 CB TYR A 28 8.134 -10.315 -5.303 1.00 0.00 C ATOM 406 CG TYR A 28 8.752 -9.927 -6.624 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.980 -8.593 -6.930 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.107 -10.887 -7.564 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.543 -8.222 -8.130 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.674 -10.524 -8.770 1.00 0.00 C ATOM 411 CZ TYR A 28 9.890 -9.190 -9.050 1.00 0.00 C ATOM 412 OH TYR A 28 10.454 -8.823 -10.250 1.00 0.00 O ATOM 0 H TYR A 28 8.714 -11.033 -2.989 1.00 0.00 H new ATOM 0 HA TYR A 28 9.381 -8.807 -4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.493 -11.304 -5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.053 -10.391 -5.422 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.711 -7.831 -6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.937 -11.932 -7.348 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.712 -7.178 -8.350 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.947 -11.281 -9.491 1.00 0.00 H new ATOM 0 HH TYR A 28 10.640 -9.624 -10.783 1.00 0.00 H new ATOM 422 N TYR A 29 6.196 -8.796 -3.559 1.00 0.00 N ATOM 423 CA TYR A 29 4.990 -7.990 -3.417 1.00 0.00 C ATOM 424 C TYR A 29 5.065 -7.009 -2.245 1.00 0.00 C ATOM 425 O TYR A 29 4.385 -5.987 -2.246 1.00 0.00 O ATOM 426 CB TYR A 29 3.778 -8.913 -3.334 1.00 0.00 C ATOM 427 CG TYR A 29 3.824 -9.970 -4.420 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.494 -9.723 -5.619 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.237 -11.215 -4.243 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.572 -10.688 -6.603 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.307 -12.184 -5.227 1.00 0.00 C ATOM 432 CZ TYR A 29 3.976 -11.916 -6.404 1.00 0.00 C ATOM 433 OH TYR A 29 4.052 -12.880 -7.382 1.00 0.00 O ATOM 0 H TYR A 29 6.099 -9.752 -3.217 1.00 0.00 H new ATOM 0 HA TYR A 29 4.890 -7.359 -4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.748 -9.393 -2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.864 -8.328 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.959 -8.762 -5.780 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.717 -11.431 -3.321 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.097 -10.483 -7.524 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.840 -13.146 -5.075 1.00 0.00 H new ATOM 0 HH TYR A 29 3.582 -13.686 -7.084 1.00 0.00 H new ATOM 443 N ILE A 30 5.910 -7.278 -1.261 1.00 0.00 N ATOM 444 CA ILE A 30 6.056 -6.342 -0.158 1.00 0.00 C ATOM 445 C ILE A 30 6.861 -5.144 -0.659 1.00 0.00 C ATOM 446 O ILE A 30 6.650 -4.002 -0.242 1.00 0.00 O ATOM 447 CB ILE A 30 6.741 -6.968 1.086 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.261 -6.802 1.037 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.368 -8.433 1.248 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.718 -5.464 1.568 1.00 0.00 C ATOM 0 H ILE A 30 6.491 -8.114 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 30 5.061 -6.040 0.169 1.00 0.00 H new ATOM 0 HB ILE A 30 6.373 -6.427 1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.728 -7.598 1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.602 -6.916 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.865 -8.840 2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.288 -8.523 1.367 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.683 -8.988 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.805 -5.401 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.276 -4.666 0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.404 -5.358 2.606 1.00 0.00 H new ATOM 462 N LYS A 31 7.780 -5.435 -1.578 1.00 0.00 N ATOM 463 CA LYS A 31 8.635 -4.424 -2.183 1.00 0.00 C ATOM 464 C LYS A 31 7.910 -3.701 -3.309 1.00 0.00 C ATOM 465 O LYS A 31 7.890 -2.471 -3.356 1.00 0.00 O ATOM 466 CB LYS A 31 9.902 -5.076 -2.730 1.00 0.00 C ATOM 467 CG LYS A 31 11.066 -5.063 -1.750 1.00 0.00 C ATOM 468 CD LYS A 31 11.787 -6.403 -1.717 1.00 0.00 C ATOM 469 CE LYS A 31 11.810 -6.990 -0.315 1.00 0.00 C ATOM 470 NZ LYS A 31 12.497 -6.090 0.653 1.00 0.00 N ATOM 0 H LYS A 31 7.950 -6.380 -1.922 1.00 0.00 H new ATOM 0 HA LYS A 31 8.898 -3.697 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.680 -6.107 -3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.201 -4.561 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.769 -4.278 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.699 -4.822 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.294 -7.099 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.808 -6.277 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.789 -7.171 0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.315 -7.956 -0.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.361 -6.551 1.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.748 -5.198 0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.863 -5.891 1.453 1.00 0.00 H new ATOM 484 N LEU A 32 7.301 -4.470 -4.214 1.00 0.00 N ATOM 485 CA LEU A 32 6.565 -3.888 -5.331 1.00 0.00 C ATOM 486 C LEU A 32 5.557 -2.847 -4.815 1.00 0.00 C ATOM 487 O LEU A 32 5.104 -1.978 -5.559 1.00 0.00 O ATOM 488 CB LEU A 32 5.895 -5.005 -6.167 1.00 0.00 C ATOM 489 CG LEU A 32 4.390 -5.159 -6.006 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.057 -5.156 -4.539 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.649 -4.051 -6.740 1.00 0.00 C ATOM 0 H LEU A 32 7.304 -5.490 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 32 7.254 -3.364 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.109 -4.819 -7.220 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.365 -5.954 -5.909 1.00 0.00 H new ATOM 0 HG LEU A 32 4.071 -6.104 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.980 -5.266 -4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.568 -5.985 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.382 -4.215 -4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.575 -4.183 -6.610 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.947 -3.084 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.893 -4.091 -7.801 1.00 0.00 H new ATOM 503 N ILE A 33 5.231 -2.945 -3.520 1.00 0.00 N ATOM 504 CA ILE A 33 4.307 -2.030 -2.867 1.00 0.00 C ATOM 505 C ILE A 33 4.984 -0.685 -2.622 1.00 0.00 C ATOM 506 O ILE A 33 4.504 0.357 -3.068 1.00 0.00 O ATOM 507 CB ILE A 33 3.815 -2.644 -1.525 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.588 -3.523 -1.783 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.510 -1.579 -0.473 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.844 -3.943 -0.531 1.00 0.00 C ATOM 0 H ILE A 33 5.605 -3.664 -2.901 1.00 0.00 H new ATOM 0 HA ILE A 33 3.446 -1.870 -3.516 1.00 0.00 H new ATOM 0 HB ILE A 33 4.622 -3.255 -1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.901 -2.984 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.903 -4.417 -2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.171 -2.060 0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.411 -1.002 -0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.730 -0.914 -0.844 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.990 -4.562 -0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.512 -4.512 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.494 -3.057 -0.001 1.00 0.00 H new ATOM 522 N ASN A 34 6.100 -0.721 -1.906 1.00 0.00 N ATOM 523 CA ASN A 34 6.852 0.488 -1.591 1.00 0.00 C ATOM 524 C ASN A 34 7.202 1.281 -2.852 1.00 0.00 C ATOM 525 O ASN A 34 7.452 2.484 -2.787 1.00 0.00 O ATOM 526 CB ASN A 34 8.129 0.123 -0.833 1.00 0.00 C ATOM 527 CG ASN A 34 8.422 1.082 0.304 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.118 0.801 1.463 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.017 2.223 -0.022 1.00 0.00 N ATOM 0 H ASN A 34 6.506 -1.578 -1.531 1.00 0.00 H new ATOM 0 HA ASN A 34 6.222 1.120 -0.965 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.036 -0.888 -0.437 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.970 0.118 -1.526 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.240 2.907 0.701 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.252 2.416 -0.996 1.00 0.00 H new ATOM 536 N ASN A 35 7.231 0.599 -3.994 1.00 0.00 N ATOM 537 CA ASN A 35 7.567 1.242 -5.262 1.00 0.00 C ATOM 538 C ASN A 35 6.454 2.175 -5.742 1.00 0.00 C ATOM 539 O ASN A 35 6.699 3.081 -6.539 1.00 0.00 O ATOM 540 CB ASN A 35 7.849 0.183 -6.329 1.00 0.00 C ATOM 541 CG ASN A 35 8.641 0.737 -7.498 1.00 0.00 C ATOM 542 OD1 ASN A 35 8.580 1.929 -7.795 1.00 0.00 O ATOM 543 ND2 ASN A 35 9.390 -0.131 -8.168 1.00 0.00 N ATOM 0 H ASN A 35 7.026 -0.398 -4.068 1.00 0.00 H new ATOM 0 HA ASN A 35 8.460 1.845 -5.096 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.399 -0.644 -5.880 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.905 -0.223 -6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.945 0.182 -8.964 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.410 -1.111 -7.886 1.00 0.00 H new ATOM 550 N ALA A 36 5.232 1.949 -5.266 1.00 0.00 N ATOM 551 CA ALA A 36 4.095 2.774 -5.666 1.00 0.00 C ATOM 552 C ALA A 36 4.373 4.261 -5.450 1.00 0.00 C ATOM 553 O ALA A 36 5.065 4.643 -4.507 1.00 0.00 O ATOM 554 CB ALA A 36 2.842 2.354 -4.912 1.00 0.00 C ATOM 0 H ALA A 36 5.004 1.205 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 36 3.935 2.619 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.004 2.979 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.617 1.310 -5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.005 2.472 -3.841 1.00 0.00 H new ATOM 560 N LYS A 37 3.825 5.095 -6.332 1.00 0.00 N ATOM 561 CA LYS A 37 4.011 6.542 -6.241 1.00 0.00 C ATOM 562 C LYS A 37 2.841 7.209 -5.511 1.00 0.00 C ATOM 563 O LYS A 37 2.734 8.429 -5.478 1.00 0.00 O ATOM 564 CB LYS A 37 4.167 7.149 -7.640 1.00 0.00 C ATOM 565 CG LYS A 37 2.903 7.087 -8.485 1.00 0.00 C ATOM 566 CD LYS A 37 2.812 5.783 -9.263 1.00 0.00 C ATOM 567 CE LYS A 37 1.502 5.059 -8.989 1.00 0.00 C ATOM 568 NZ LYS A 37 1.297 3.912 -9.917 1.00 0.00 N ATOM 0 H LYS A 37 3.249 4.794 -7.118 1.00 0.00 H new ATOM 0 HA LYS A 37 4.920 6.725 -5.667 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.475 8.190 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.968 6.628 -8.164 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.029 7.189 -7.841 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.887 7.927 -9.179 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.899 5.988 -10.330 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.648 5.138 -8.993 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.494 4.699 -7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.673 5.759 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.394 3.445 -9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.279 4.258 -10.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.075 3.231 -9.804 1.00 0.00 H new ATOM 582 N THR A 38 1.971 6.393 -4.925 1.00 0.00 N ATOM 583 CA THR A 38 0.815 6.892 -4.191 1.00 0.00 C ATOM 584 C THR A 38 0.551 5.996 -2.983 1.00 0.00 C ATOM 585 O THR A 38 1.480 5.395 -2.448 1.00 0.00 O ATOM 586 CB THR A 38 -0.412 6.940 -5.107 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.926 5.639 -5.327 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.126 7.557 -6.459 1.00 0.00 C ATOM 0 H THR A 38 2.046 5.376 -4.945 1.00 0.00 H new ATOM 0 HA THR A 38 1.019 7.904 -3.841 1.00 0.00 H new ATOM 0 HB THR A 38 -1.136 7.567 -4.586 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.710 5.692 -5.913 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.037 7.560 -7.058 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.224 8.581 -6.325 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.642 6.975 -6.969 1.00 0.00 H new ATOM 596 N VAL A 39 -0.707 5.892 -2.555 1.00 0.00 N ATOM 597 CA VAL A 39 -1.036 5.044 -1.418 1.00 0.00 C ATOM 598 C VAL A 39 -2.280 4.196 -1.674 1.00 0.00 C ATOM 599 O VAL A 39 -2.302 3.008 -1.356 1.00 0.00 O ATOM 600 CB VAL A 39 -1.201 5.846 -0.119 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.636 6.269 0.113 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.702 5.009 1.037 1.00 0.00 C ATOM 0 H VAL A 39 -1.501 6.377 -2.973 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.186 4.373 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.615 6.761 -0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.703 6.833 1.043 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.970 6.894 -0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.270 5.385 0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.814 5.568 1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.281 4.088 1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.350 4.767 0.884 1.00 0.00 H new ATOM 612 N GLU A 40 -3.312 4.808 -2.247 1.00 0.00 N ATOM 613 CA GLU A 40 -4.552 4.093 -2.535 1.00 0.00 C ATOM 614 C GLU A 40 -4.268 2.792 -3.277 1.00 0.00 C ATOM 615 O GLU A 40 -4.931 1.779 -3.052 1.00 0.00 O ATOM 616 CB GLU A 40 -5.492 4.968 -3.352 1.00 0.00 C ATOM 617 CG GLU A 40 -6.453 5.794 -2.508 1.00 0.00 C ATOM 618 CD GLU A 40 -5.962 7.211 -2.287 1.00 0.00 C ATOM 619 OE1 GLU A 40 -4.746 7.451 -2.450 1.00 0.00 O ATOM 620 OE2 GLU A 40 -6.794 8.082 -1.950 1.00 0.00 O ATOM 0 H GLU A 40 -3.315 5.791 -2.520 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.032 3.851 -1.587 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.900 5.640 -3.973 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.068 4.335 -4.027 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.427 5.823 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.594 5.307 -1.543 1.00 0.00 H new ATOM 627 N GLY A 41 -3.271 2.823 -4.154 1.00 0.00 N ATOM 628 CA GLY A 41 -2.909 1.637 -4.903 1.00 0.00 C ATOM 629 C GLY A 41 -1.991 0.729 -4.113 1.00 0.00 C ATOM 630 O GLY A 41 -2.020 -0.489 -4.272 1.00 0.00 O ATOM 0 H GLY A 41 -2.708 3.648 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.812 1.091 -5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.419 1.930 -5.832 1.00 0.00 H new ATOM 634 N VAL A 42 -1.175 1.329 -3.253 1.00 0.00 N ATOM 635 CA VAL A 42 -0.239 0.580 -2.424 1.00 0.00 C ATOM 636 C VAL A 42 -0.951 -0.484 -1.591 1.00 0.00 C ATOM 637 O VAL A 42 -0.539 -1.643 -1.557 1.00 0.00 O ATOM 638 CB VAL A 42 0.535 1.506 -1.472 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.539 0.703 -0.678 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.236 2.613 -2.238 1.00 0.00 C ATOM 0 H VAL A 42 -1.144 2.339 -3.112 1.00 0.00 H new ATOM 0 HA VAL A 42 0.457 0.097 -3.110 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.177 1.968 -0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.084 1.365 -0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.018 -0.057 -0.096 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.240 0.221 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.776 3.253 -1.540 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.939 2.176 -2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.498 3.206 -2.778 1.00 0.00 H new ATOM 650 N GLU A 43 -2.014 -0.078 -0.910 1.00 0.00 N ATOM 651 CA GLU A 43 -2.776 -0.997 -0.067 1.00 0.00 C ATOM 652 C GLU A 43 -3.492 -2.041 -0.913 1.00 0.00 C ATOM 653 O GLU A 43 -3.295 -3.243 -0.732 1.00 0.00 O ATOM 654 CB GLU A 43 -3.793 -0.234 0.792 1.00 0.00 C ATOM 655 CG GLU A 43 -4.281 1.063 0.166 1.00 0.00 C ATOM 656 CD GLU A 43 -5.483 1.642 0.883 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.611 1.166 0.633 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.299 2.573 1.695 1.00 0.00 O ATOM 0 H GLU A 43 -2.370 0.878 -0.923 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.072 -1.504 0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.651 -0.880 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.342 -0.012 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.472 1.793 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.537 0.884 -0.878 1.00 0.00 H new ATOM 665 N SER A 44 -4.317 -1.576 -1.841 1.00 0.00 N ATOM 666 CA SER A 44 -5.056 -2.468 -2.721 1.00 0.00 C ATOM 667 C SER A 44 -4.098 -3.316 -3.554 1.00 0.00 C ATOM 668 O SER A 44 -4.459 -4.393 -4.027 1.00 0.00 O ATOM 669 CB SER A 44 -5.979 -1.659 -3.630 1.00 0.00 C ATOM 670 OG SER A 44 -7.288 -2.201 -3.645 1.00 0.00 O ATOM 0 H SER A 44 -4.491 -0.584 -2.003 1.00 0.00 H new ATOM 0 HA SER A 44 -5.661 -3.138 -2.110 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.015 -0.625 -3.288 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.576 -1.646 -4.643 1.00 0.00 H new ATOM 0 HG SER A 44 -7.858 -1.663 -4.233 1.00 0.00 H new ATOM 676 N LEU A 45 -2.872 -2.824 -3.720 1.00 0.00 N ATOM 677 CA LEU A 45 -1.854 -3.536 -4.487 1.00 0.00 C ATOM 678 C LEU A 45 -1.662 -4.947 -3.945 1.00 0.00 C ATOM 679 O LEU A 45 -1.859 -5.929 -4.659 1.00 0.00 O ATOM 680 CB LEU A 45 -0.526 -2.766 -4.436 1.00 0.00 C ATOM 681 CG LEU A 45 -0.123 -2.005 -5.712 1.00 0.00 C ATOM 682 CD1 LEU A 45 0.988 -2.733 -6.452 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.311 -1.737 -6.631 1.00 0.00 C ATOM 0 H LEU A 45 -2.560 -1.934 -3.333 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.186 -3.607 -5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.578 -2.051 -3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.269 -3.472 -4.195 1.00 0.00 H new ATOM 0 HG LEU A 45 0.255 -1.033 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.254 -2.175 -7.349 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.861 -2.818 -5.805 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.646 -3.729 -6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.972 -1.198 -7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.759 -2.684 -6.932 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.052 -1.137 -6.102 1.00 0.00 H new ATOM 694 N LYS A 46 -1.288 -5.041 -2.673 1.00 0.00 N ATOM 695 CA LYS A 46 -1.083 -6.334 -2.037 1.00 0.00 C ATOM 696 C LYS A 46 -2.416 -7.074 -1.916 1.00 0.00 C ATOM 697 O LYS A 46 -2.503 -8.274 -2.158 1.00 0.00 O ATOM 698 CB LYS A 46 -0.412 -6.151 -0.663 1.00 0.00 C ATOM 699 CG LYS A 46 -0.970 -7.031 0.450 1.00 0.00 C ATOM 700 CD LYS A 46 -2.216 -6.419 1.073 1.00 0.00 C ATOM 701 CE LYS A 46 -2.622 -7.149 2.341 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.124 -6.211 3.383 1.00 0.00 N ATOM 0 H LYS A 46 -1.122 -4.239 -2.065 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.417 -6.938 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.654 -6.354 -0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.510 -5.107 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.208 -8.017 0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.210 -7.173 1.218 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.032 -5.369 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.036 -6.451 0.355 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.396 -7.880 2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.768 -7.702 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.851 -6.685 3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.336 -5.919 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.536 -5.373 2.926 1.00 0.00 H new ATOM 716 N ASN A 47 -3.459 -6.352 -1.546 1.00 0.00 N ATOM 717 CA ASN A 47 -4.778 -6.957 -1.408 1.00 0.00 C ATOM 718 C ASN A 47 -5.233 -7.537 -2.741 1.00 0.00 C ATOM 719 O ASN A 47 -5.993 -8.504 -2.784 1.00 0.00 O ATOM 720 CB ASN A 47 -5.791 -5.927 -0.905 1.00 0.00 C ATOM 721 CG ASN A 47 -7.023 -6.573 -0.300 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.211 -6.559 0.917 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.870 -7.146 -1.149 1.00 0.00 N ATOM 0 H ASN A 47 -3.423 -5.354 -1.337 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.714 -7.763 -0.677 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.316 -5.289 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.091 -5.283 -1.732 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.715 -7.598 -0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.675 -7.134 -2.150 1.00 0.00 H new ATOM 730 N GLU A 48 -4.742 -6.951 -3.827 1.00 0.00 N ATOM 731 CA GLU A 48 -5.077 -7.422 -5.165 1.00 0.00 C ATOM 732 C GLU A 48 -4.258 -8.663 -5.489 1.00 0.00 C ATOM 733 O GLU A 48 -4.737 -9.586 -6.149 1.00 0.00 O ATOM 734 CB GLU A 48 -4.816 -6.329 -6.204 1.00 0.00 C ATOM 735 CG GLU A 48 -6.054 -5.522 -6.561 1.00 0.00 C ATOM 736 CD GLU A 48 -6.140 -5.212 -8.043 1.00 0.00 C ATOM 737 OE1 GLU A 48 -5.621 -6.013 -8.848 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.724 -4.169 -8.396 1.00 0.00 O ATOM 0 H GLU A 48 -4.111 -6.150 -3.807 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.137 -7.673 -5.195 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.049 -5.654 -5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.417 -6.787 -7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.943 -6.074 -6.257 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.050 -4.589 -5.998 1.00 0.00 H new ATOM 745 N ILE A 49 -3.025 -8.685 -4.994 1.00 0.00 N ATOM 746 CA ILE A 49 -2.141 -9.823 -5.202 1.00 0.00 C ATOM 747 C ILE A 49 -2.679 -11.032 -4.450 1.00 0.00 C ATOM 748 O ILE A 49 -2.467 -12.179 -4.844 1.00 0.00 O ATOM 749 CB ILE A 49 -0.690 -9.517 -4.740 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.561 -9.543 -3.208 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.235 -8.171 -5.288 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.769 -10.043 -2.719 1.00 0.00 C ATOM 0 H ILE A 49 -2.617 -7.928 -4.446 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.111 -10.034 -6.271 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.045 -10.301 -5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.724 -8.537 -2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.349 -10.174 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.784 -7.969 -4.957 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.265 -8.193 -6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.898 -7.387 -4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.784 -10.032 -1.629 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.928 -11.061 -3.074 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.562 -9.399 -3.099 1.00 0.00 H new ATOM 764 N LEU A 50 -3.383 -10.747 -3.361 1.00 0.00 N ATOM 765 CA LEU A 50 -3.974 -11.775 -2.526 1.00 0.00 C ATOM 766 C LEU A 50 -5.301 -12.232 -3.111 1.00 0.00 C ATOM 767 O LEU A 50 -5.673 -13.401 -2.994 1.00 0.00 O ATOM 768 CB LEU A 50 -4.163 -11.231 -1.110 1.00 0.00 C ATOM 769 CG LEU A 50 -2.859 -10.950 -0.363 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.983 -9.685 0.469 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.472 -12.137 0.509 1.00 0.00 C ATOM 0 H LEU A 50 -3.558 -9.796 -3.036 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.309 -12.638 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.744 -10.310 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.751 -11.946 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.068 -10.798 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.045 -9.501 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.205 -8.841 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.787 -9.804 1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.541 -11.916 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.261 -12.326 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.336 -13.019 -0.117 1.00 0.00 H new ATOM 783 N LYS A 51 -6.003 -11.312 -3.767 1.00 0.00 N ATOM 784 CA LYS A 51 -7.273 -11.638 -4.394 1.00 0.00 C ATOM 785 C LYS A 51 -7.062 -12.700 -5.470 1.00 0.00 C ATOM 786 O LYS A 51 -7.993 -13.407 -5.854 1.00 0.00 O ATOM 787 CB LYS A 51 -7.904 -10.387 -5.008 1.00 0.00 C ATOM 788 CG LYS A 51 -9.348 -10.583 -5.440 1.00 0.00 C ATOM 789 CD LYS A 51 -10.317 -10.051 -4.397 1.00 0.00 C ATOM 790 CE LYS A 51 -11.762 -10.253 -4.825 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.345 -9.015 -5.396 1.00 0.00 N ATOM 0 H LYS A 51 -5.713 -10.340 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.949 -12.028 -3.633 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.857 -9.574 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.314 -10.079 -5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.517 -10.074 -6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.538 -11.643 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.144 -10.556 -3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.130 -8.990 -4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.814 -11.053 -5.563 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.354 -10.572 -3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.331 -9.193 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.318 -8.258 -4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.795 -8.725 -6.230 1.00 0.00 H new ATOM 805 N ALA A 52 -5.822 -12.805 -5.949 1.00 0.00 N ATOM 806 CA ALA A 52 -5.473 -13.776 -6.973 1.00 0.00 C ATOM 807 C ALA A 52 -4.058 -14.306 -6.765 1.00 0.00 C ATOM 808 O ALA A 52 -3.149 -14.002 -7.539 1.00 0.00 O ATOM 809 CB ALA A 52 -5.609 -13.156 -8.354 1.00 0.00 C ATOM 0 H ALA A 52 -5.043 -12.224 -5.639 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.163 -14.616 -6.895 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.345 -13.894 -9.112 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.638 -12.831 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.942 -12.298 -8.435 1.00 0.00 H new