USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 452 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 43 ASN : amide:sc= -0.987 K(o=-0.89,f=-5.5!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ 162:sc= 0.0952 (180deg=0) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -149:sc= 0.53 (180deg=0) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= 0.49 USER MOD Single : A 10 ASN : amide:sc= -1.46! X(o=-1.5!,f=-1.9) USER MOD Single : A 14 GLN : amide:sc= 0.25 K(o=0.25,f=-0.26) USER MOD Single : A 17 CYS SG : rot 23:sc= 0.195 USER MOD Single : A 18 SER OG : rot 36:sc= 0.0311 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.8) USER MOD Single : A 26 HIS : no HD1:sc= -2.15 K(o=-2.2,f=-2.7!) USER MOD Single : A 28 ASN : amide:sc= -0.397 X(o=-0.4,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.543 X(o=-0.54,f=-0.81) USER MOD Single : A 40 GLN : amide:sc= 0.0212 X(o=0.021,f=-0.0036) USER MOD Single : A 41 GLN : amide:sc=-0.000239 K(o=-0.00024,f=-0.93) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.171 0.768 7.020 1.00 0.00 N ATOM 98 CA ASN A 10 0.401 -0.256 6.162 1.00 0.00 C ATOM 99 C ASN A 10 0.617 0.253 4.724 1.00 0.00 C ATOM 100 O ASN A 10 0.223 1.367 4.364 1.00 0.00 O ATOM 101 CB ASN A 10 -0.512 -1.476 6.198 1.00 0.00 C ATOM 102 CG ASN A 10 -1.916 -1.137 5.737 1.00 0.00 C ATOM 103 OD1 ASN A 10 -2.772 -0.840 6.558 1.00 0.00 O ATOM 104 ND2 ASN A 10 -2.195 -1.085 4.454 1.00 0.00 N ATOM 0 HA ASN A 10 1.389 -0.528 6.532 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.099 -2.259 5.562 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.548 -1.874 7.212 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.124 -0.797 4.145 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.483 -1.332 3.767 1.00 0.00 H new ATOM 111 N LEU A 11 1.249 -0.576 3.894 1.00 0.00 N ATOM 112 CA LEU A 11 1.380 -0.441 2.450 1.00 0.00 C ATOM 113 C LEU A 11 0.028 -0.757 1.812 1.00 0.00 C ATOM 114 O LEU A 11 -0.660 -1.658 2.277 1.00 0.00 O ATOM 115 CB LEU A 11 2.514 -1.376 1.983 1.00 0.00 C ATOM 116 CG LEU A 11 2.548 -1.638 0.481 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.842 -0.350 -0.292 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.622 -2.698 0.224 1.00 0.00 C ATOM 0 H LEU A 11 1.713 -1.416 4.240 1.00 0.00 H new ATOM 0 HA LEU A 11 1.648 0.571 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.469 -0.945 2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.417 -2.330 2.502 1.00 0.00 H new ATOM 0 HG LEU A 11 1.578 -1.995 0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.861 -0.563 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.065 0.385 -0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.809 0.046 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.675 -2.911 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.588 -2.328 0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.369 -3.610 0.764 1.00 0.00 H new ATOM 130 N LYS A 12 -0.373 -0.091 0.727 1.00 0.00 N ATOM 131 CA LYS A 12 -1.449 -0.586 -0.123 1.00 0.00 C ATOM 132 C LYS A 12 -0.891 -0.791 -1.521 1.00 0.00 C ATOM 133 O LYS A 12 0.105 -0.168 -1.910 1.00 0.00 O ATOM 134 CB LYS A 12 -2.676 0.328 -0.088 1.00 0.00 C ATOM 135 CG LYS A 12 -3.403 0.300 1.265 1.00 0.00 C ATOM 136 CD LYS A 12 -4.922 0.243 1.073 1.00 0.00 C ATOM 137 CE LYS A 12 -5.630 0.450 2.415 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.981 -0.141 2.445 1.00 0.00 N ATOM 0 H LYS A 12 0.034 0.792 0.419 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.811 -1.543 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.368 1.350 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.369 0.028 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.073 -0.565 1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.139 1.186 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.236 1.010 0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.207 -0.719 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.028 0.010 3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.701 1.518 2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.591 0.419 3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.381 -0.141 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.925 -1.118 2.797 1.00 0.00 H new ATOM 152 N ALA A 13 -1.490 -1.729 -2.242 1.00 0.00 N ATOM 153 CA ALA A 13 -1.144 -2.035 -3.612 1.00 0.00 C ATOM 154 C ALA A 13 -2.438 -2.350 -4.348 1.00 0.00 C ATOM 155 O ALA A 13 -3.333 -3.016 -3.812 1.00 0.00 O ATOM 156 CB ALA A 13 -0.150 -3.200 -3.643 1.00 0.00 C ATOM 0 H ALA A 13 -2.246 -2.308 -1.877 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.654 -1.195 -4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.110 -3.429 -4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.751 -2.924 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.602 -4.077 -3.180 1.00 0.00 H new ATOM 162 N GLN A 14 -2.542 -1.848 -5.576 1.00 0.00 N ATOM 163 CA GLN A 14 -3.710 -2.002 -6.412 1.00 0.00 C ATOM 164 C GLN A 14 -3.562 -3.270 -7.260 1.00 0.00 C ATOM 165 O GLN A 14 -2.566 -3.422 -7.976 1.00 0.00 O ATOM 166 CB GLN A 14 -3.875 -0.725 -7.245 1.00 0.00 C ATOM 167 CG GLN A 14 -5.228 -0.686 -7.952 1.00 0.00 C ATOM 168 CD GLN A 14 -5.483 0.639 -8.661 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.569 1.347 -9.078 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.744 0.988 -8.823 1.00 0.00 N ATOM 0 H GLN A 14 -1.795 -1.313 -6.019 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.618 -2.129 -5.823 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.776 0.147 -6.599 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.076 -0.666 -7.984 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.277 -1.497 -8.678 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.019 -0.862 -7.223 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.489 0.387 -8.470 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.975 1.859 -9.301 1.00 0.00 H new ATOM 179 N ALA A 15 -4.531 -4.186 -7.166 1.00 0.00 N ATOM 180 CA ALA A 15 -4.628 -5.356 -8.030 1.00 0.00 C ATOM 181 C ALA A 15 -4.814 -4.959 -9.494 1.00 0.00 C ATOM 182 O ALA A 15 -5.460 -3.962 -9.815 1.00 0.00 O ATOM 183 CB ALA A 15 -5.788 -6.244 -7.574 1.00 0.00 C ATOM 0 H ALA A 15 -5.279 -4.130 -6.475 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.693 -5.911 -7.953 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.855 -7.117 -8.224 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.616 -6.568 -6.548 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.720 -5.681 -7.626 1.00 0.00 H new ATOM 189 N LEU A 16 -4.294 -5.783 -10.402 1.00 0.00 N ATOM 190 CA LEU A 16 -4.242 -5.506 -11.842 1.00 0.00 C ATOM 191 C LEU A 16 -5.126 -6.442 -12.663 1.00 0.00 C ATOM 192 O LEU A 16 -5.303 -6.224 -13.863 1.00 0.00 O ATOM 193 CB LEU A 16 -2.805 -5.650 -12.355 1.00 0.00 C ATOM 194 CG LEU A 16 -1.796 -4.727 -11.663 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.399 -5.145 -12.104 1.00 0.00 C ATOM 196 CD2 LEU A 16 -2.070 -3.255 -11.969 1.00 0.00 C ATOM 0 H LEU A 16 -3.886 -6.684 -10.154 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.610 -4.487 -11.966 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.486 -6.684 -12.222 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.791 -5.447 -13.426 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.887 -4.826 -10.581 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.341 -4.503 -11.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.221 -6.181 -11.816 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.316 -5.050 -13.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.333 -2.634 -11.460 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.004 -3.088 -13.044 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.069 -2.991 -11.622 1.00 0.00 H new ATOM 208 N CYS A 17 -5.645 -7.488 -12.028 1.00 0.00 N ATOM 209 CA CYS A 17 -6.490 -8.538 -12.564 1.00 0.00 C ATOM 210 C CYS A 17 -7.442 -8.952 -11.439 1.00 0.00 C ATOM 211 O CYS A 17 -7.224 -8.587 -10.287 1.00 0.00 O ATOM 212 CB CYS A 17 -5.608 -9.717 -13.007 1.00 0.00 C ATOM 213 SG CYS A 17 -4.836 -9.379 -14.614 1.00 0.00 S ATOM 0 H CYS A 17 -5.465 -7.631 -11.034 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.058 -8.205 -13.432 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.836 -9.900 -12.259 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.210 -10.623 -13.072 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.785 -8.095 -14.809 1.00 0.00 H new ATOM 219 N SER A 18 -8.475 -9.714 -11.777 1.00 0.00 N ATOM 220 CA SER A 18 -9.426 -10.335 -10.868 1.00 0.00 C ATOM 221 C SER A 18 -8.919 -11.747 -10.572 1.00 0.00 C ATOM 222 O SER A 18 -8.568 -12.469 -11.515 1.00 0.00 O ATOM 223 CB SER A 18 -10.807 -10.325 -11.550 1.00 0.00 C ATOM 224 OG SER A 18 -10.834 -10.923 -12.846 1.00 0.00 O ATOM 0 H SER A 18 -8.682 -9.927 -12.753 1.00 0.00 H new ATOM 0 HA SER A 18 -9.522 -9.804 -9.921 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.518 -10.846 -10.909 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.149 -9.293 -11.633 1.00 0.00 H new ATOM 0 HG SER A 18 -10.221 -11.687 -12.866 1.00 0.00 H new ATOM 230 N TRP A 19 -8.835 -12.159 -9.304 1.00 0.00 N ATOM 231 CA TRP A 19 -8.227 -13.431 -8.934 1.00 0.00 C ATOM 232 C TRP A 19 -8.823 -13.959 -7.628 1.00 0.00 C ATOM 233 O TRP A 19 -8.903 -13.216 -6.647 1.00 0.00 O ATOM 234 CB TRP A 19 -6.719 -13.209 -8.809 1.00 0.00 C ATOM 235 CG TRP A 19 -5.922 -14.430 -8.516 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.816 -15.504 -9.322 1.00 0.00 C ATOM 237 CD2 TRP A 19 -5.158 -14.739 -7.318 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.019 -16.452 -8.717 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.623 -16.052 -7.455 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.895 -14.049 -6.118 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.884 -16.665 -6.431 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -4.137 -14.642 -5.094 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.623 -15.938 -5.256 1.00 0.00 C ATOM 0 H TRP A 19 -9.186 -11.620 -8.512 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.428 -14.184 -9.697 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.354 -12.770 -9.738 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.539 -12.479 -8.020 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.282 -15.606 -10.291 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.755 -17.338 -9.147 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.282 -13.050 -5.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.523 -17.676 -6.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.949 -14.099 -4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -3.024 -16.379 -4.474 1.00 0.00 H new ATOM 254 N THR A 20 -9.233 -15.232 -7.616 1.00 0.00 N ATOM 255 CA THR A 20 -9.739 -15.911 -6.426 1.00 0.00 C ATOM 256 C THR A 20 -8.607 -16.541 -5.608 1.00 0.00 C ATOM 257 O THR A 20 -7.474 -16.646 -6.074 1.00 0.00 O ATOM 258 CB THR A 20 -10.808 -16.940 -6.823 1.00 0.00 C ATOM 259 OG1 THR A 20 -10.363 -17.797 -7.858 1.00 0.00 O ATOM 260 CG2 THR A 20 -12.063 -16.224 -7.314 1.00 0.00 C ATOM 0 H THR A 20 -9.221 -15.825 -8.446 1.00 0.00 H new ATOM 0 HA THR A 20 -10.207 -15.170 -5.778 1.00 0.00 H new ATOM 0 HB THR A 20 -11.018 -17.536 -5.935 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.071 -18.437 -8.080 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.816 -16.961 -7.594 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.454 -15.589 -6.519 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.816 -15.610 -8.180 1.00 0.00 H new ATOM 268 N ALA A 21 -8.915 -17.021 -4.400 1.00 0.00 N ATOM 269 CA ALA A 21 -7.966 -17.738 -3.555 1.00 0.00 C ATOM 270 C ALA A 21 -7.795 -19.183 -4.064 1.00 0.00 C ATOM 271 O ALA A 21 -8.746 -19.758 -4.597 1.00 0.00 O ATOM 272 CB ALA A 21 -8.512 -17.703 -2.120 1.00 0.00 C ATOM 0 H ALA A 21 -9.839 -16.920 -3.981 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.981 -17.272 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.827 -18.231 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.608 -16.668 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.489 -18.185 -2.091 1.00 0.00 H new ATOM 278 N LYS A 22 -6.606 -19.793 -3.886 1.00 0.00 N ATOM 279 CA LYS A 22 -6.291 -21.149 -4.393 1.00 0.00 C ATOM 280 C LYS A 22 -5.548 -22.070 -3.420 1.00 0.00 C ATOM 281 O LYS A 22 -5.404 -23.254 -3.735 1.00 0.00 O ATOM 282 CB LYS A 22 -5.475 -21.094 -5.709 1.00 0.00 C ATOM 283 CG LYS A 22 -6.305 -20.732 -6.945 1.00 0.00 C ATOM 284 CD LYS A 22 -6.203 -19.253 -7.304 1.00 0.00 C ATOM 285 CE LYS A 22 -7.384 -18.809 -8.175 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.386 -19.432 -9.513 1.00 0.00 N ATOM 0 H LYS A 22 -5.831 -19.359 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.279 -21.581 -4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.673 -20.364 -5.597 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.003 -22.063 -5.872 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.971 -21.332 -7.792 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.349 -20.988 -6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.176 -18.656 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.268 -19.069 -7.833 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.316 -19.055 -7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.358 -17.725 -8.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.207 -19.092 -10.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.512 -19.177 -10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.440 -20.466 -9.414 1.00 0.00 H new ATOM 300 N LYS A 23 -5.019 -21.565 -2.306 1.00 0.00 N ATOM 301 CA LYS A 23 -4.226 -22.323 -1.328 1.00 0.00 C ATOM 302 C LYS A 23 -4.663 -21.899 0.075 1.00 0.00 C ATOM 303 O LYS A 23 -3.844 -21.647 0.950 1.00 0.00 O ATOM 304 CB LYS A 23 -2.725 -22.107 -1.624 1.00 0.00 C ATOM 305 CG LYS A 23 -2.097 -23.206 -2.484 1.00 0.00 C ATOM 306 CD LYS A 23 -1.712 -24.413 -1.623 1.00 0.00 C ATOM 307 CE LYS A 23 -1.296 -25.604 -2.489 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.457 -26.389 -2.950 1.00 0.00 N ATOM 0 H LYS A 23 -5.132 -20.585 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.394 -23.398 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.599 -21.149 -2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.184 -22.045 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.799 -23.515 -3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.214 -22.818 -2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.893 -24.141 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.555 -24.696 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.736 -25.245 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.626 -26.249 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.128 -27.185 -3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.978 -26.754 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.084 -25.782 -3.515 1.00 0.00 H new ATOM 322 N ASP A 24 -5.977 -21.785 0.241 1.00 0.00 N ATOM 323 CA ASP A 24 -6.771 -21.350 1.387 1.00 0.00 C ATOM 324 C ASP A 24 -6.368 -19.976 1.889 1.00 0.00 C ATOM 325 O ASP A 24 -7.090 -19.011 1.650 1.00 0.00 O ATOM 326 CB ASP A 24 -6.844 -22.423 2.484 1.00 0.00 C ATOM 327 CG ASP A 24 -8.134 -23.226 2.343 1.00 0.00 C ATOM 328 OD1 ASP A 24 -8.357 -23.859 1.284 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.958 -23.232 3.288 1.00 0.00 O ATOM 0 H ASP A 24 -6.595 -22.030 -0.533 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.796 -21.228 1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.983 -23.087 2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.804 -21.953 3.467 1.00 0.00 H new ATOM 334 N ASN A 25 -5.193 -19.848 2.503 1.00 0.00 N ATOM 335 CA ASN A 25 -4.639 -18.581 2.967 1.00 0.00 C ATOM 336 C ASN A 25 -4.187 -17.664 1.825 1.00 0.00 C ATOM 337 O ASN A 25 -3.272 -16.866 2.013 1.00 0.00 O ATOM 338 CB ASN A 25 -3.519 -18.787 4.005 1.00 0.00 C ATOM 339 CG ASN A 25 -2.143 -19.168 3.463 1.00 0.00 C ATOM 340 OD1 ASN A 25 -1.966 -19.608 2.324 1.00 0.00 O ATOM 341 ND2 ASN A 25 -1.130 -19.020 4.299 1.00 0.00 N ATOM 0 H ASN A 25 -4.586 -20.644 2.696 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.460 -18.064 3.465 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.415 -17.867 4.581 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.838 -19.564 4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.186 -19.271 4.006 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.292 -18.655 5.237 1.00 0.00 H new ATOM 348 N HIS A 26 -4.775 -17.764 0.631 1.00 0.00 N ATOM 349 CA HIS A 26 -4.611 -16.764 -0.415 1.00 0.00 C ATOM 350 C HIS A 26 -5.644 -15.660 -0.229 1.00 0.00 C ATOM 351 O HIS A 26 -6.714 -15.885 0.324 1.00 0.00 O ATOM 352 CB HIS A 26 -4.724 -17.406 -1.804 1.00 0.00 C ATOM 353 CG HIS A 26 -3.486 -18.150 -2.236 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.260 -18.687 -3.484 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.354 -18.338 -1.489 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.015 -19.189 -3.479 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.421 -19.008 -2.283 1.00 0.00 N ATOM 0 H HIS A 26 -5.378 -18.543 0.366 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.616 -16.326 -0.340 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.569 -18.094 -1.808 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.943 -16.629 -2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.208 -18.024 -0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.550 -19.675 -4.324 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.482 -19.301 -2.013 1.00 0.00 H new ATOM 365 N LEU A 27 -5.311 -14.463 -0.695 1.00 0.00 N ATOM 366 CA LEU A 27 -6.190 -13.309 -0.799 1.00 0.00 C ATOM 367 C LEU A 27 -7.095 -13.524 -2.023 1.00 0.00 C ATOM 368 O LEU A 27 -6.732 -14.297 -2.913 1.00 0.00 O ATOM 369 CB LEU A 27 -5.258 -12.080 -0.943 1.00 0.00 C ATOM 370 CG LEU A 27 -5.830 -10.682 -0.657 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.706 -10.215 -1.804 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.508 -10.630 0.704 1.00 0.00 C ATOM 0 H LEU A 27 -4.368 -14.262 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.841 -13.161 0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.407 -12.231 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.871 -12.077 -1.962 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.009 -9.967 -0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.100 -9.224 -1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.115 -10.173 -2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.533 -10.913 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.902 -9.628 0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.325 -11.351 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.783 -10.873 1.481 1.00 0.00 H new ATOM 384 N ASN A 28 -8.226 -12.817 -2.121 1.00 0.00 N ATOM 385 CA ASN A 28 -8.941 -12.648 -3.389 1.00 0.00 C ATOM 386 C ASN A 28 -9.447 -11.224 -3.582 1.00 0.00 C ATOM 387 O ASN A 28 -9.929 -10.607 -2.629 1.00 0.00 O ATOM 388 CB ASN A 28 -10.072 -13.661 -3.582 1.00 0.00 C ATOM 389 CG ASN A 28 -11.323 -13.575 -2.718 1.00 0.00 C ATOM 390 OD1 ASN A 28 -12.402 -13.908 -3.199 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.230 -13.311 -1.434 1.00 0.00 N ATOM 0 H ASN A 28 -8.668 -12.349 -1.330 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.202 -12.848 -4.165 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.391 -13.597 -4.622 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.646 -14.654 -3.439 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.054 -13.383 -0.838 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.334 -13.034 -1.034 1.00 0.00 H new ATOM 398 N PHE A 29 -9.315 -10.726 -4.812 1.00 0.00 N ATOM 399 CA PHE A 29 -9.642 -9.369 -5.236 1.00 0.00 C ATOM 400 C PHE A 29 -10.253 -9.383 -6.620 1.00 0.00 C ATOM 401 O PHE A 29 -10.044 -10.303 -7.421 1.00 0.00 O ATOM 402 CB PHE A 29 -8.391 -8.462 -5.267 1.00 0.00 C ATOM 403 CG PHE A 29 -7.112 -9.055 -5.863 1.00 0.00 C ATOM 404 CD1 PHE A 29 -7.025 -9.378 -7.230 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.976 -9.247 -5.052 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.844 -9.929 -7.760 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.799 -9.809 -5.580 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.734 -10.165 -6.934 1.00 0.00 C ATOM 0 H PHE A 29 -8.957 -11.293 -5.581 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.352 -8.972 -4.510 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.640 -7.562 -5.829 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.175 -8.150 -4.245 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.871 -9.202 -7.877 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.009 -8.959 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.791 -10.172 -8.811 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.943 -9.966 -4.940 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.839 -10.616 -7.337 1.00 0.00 H new ATOM 418 N SER A 30 -10.909 -8.276 -6.929 1.00 0.00 N ATOM 419 CA SER A 30 -11.221 -7.898 -8.272 1.00 0.00 C ATOM 420 C SER A 30 -10.110 -7.023 -8.865 1.00 0.00 C ATOM 421 O SER A 30 -9.185 -6.549 -8.204 1.00 0.00 O ATOM 422 CB SER A 30 -12.544 -7.158 -8.239 1.00 0.00 C ATOM 423 OG SER A 30 -13.630 -8.040 -8.023 1.00 0.00 O ATOM 0 H SER A 30 -11.240 -7.611 -6.230 1.00 0.00 H new ATOM 0 HA SER A 30 -11.299 -8.779 -8.909 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.522 -6.407 -7.449 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.688 -6.627 -9.180 1.00 0.00 H new ATOM 0 HG SER A 30 -14.467 -7.530 -8.006 1.00 0.00 H new ATOM 429 N LYS A 31 -10.217 -6.804 -10.170 1.00 0.00 N ATOM 430 CA LYS A 31 -9.345 -5.944 -10.947 1.00 0.00 C ATOM 431 C LYS A 31 -9.475 -4.512 -10.468 1.00 0.00 C ATOM 432 O LYS A 31 -10.581 -4.015 -10.265 1.00 0.00 O ATOM 433 CB LYS A 31 -9.777 -6.119 -12.394 1.00 0.00 C ATOM 434 CG LYS A 31 -8.822 -5.412 -13.341 1.00 0.00 C ATOM 435 CD LYS A 31 -9.152 -5.819 -14.768 1.00 0.00 C ATOM 436 CE LYS A 31 -7.957 -5.499 -15.644 1.00 0.00 C ATOM 437 NZ LYS A 31 -8.188 -5.953 -17.028 1.00 0.00 N ATOM 0 H LYS A 31 -10.945 -7.241 -10.735 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.291 -6.201 -10.838 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.817 -7.180 -12.639 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.784 -5.723 -12.526 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.910 -4.331 -13.227 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.791 -5.675 -13.103 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.383 -6.883 -14.815 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.035 -5.285 -15.120 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.770 -4.425 -15.635 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.066 -5.981 -15.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.358 -5.724 -17.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.343 -6.981 -17.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.026 -5.474 -17.415 1.00 0.00 H new ATOM 451 N HIS A 32 -8.335 -3.844 -10.335 1.00 0.00 N ATOM 452 CA HIS A 32 -8.210 -2.461 -9.927 1.00 0.00 C ATOM 453 C HIS A 32 -8.748 -2.205 -8.516 1.00 0.00 C ATOM 454 O HIS A 32 -9.032 -1.052 -8.169 1.00 0.00 O ATOM 455 CB HIS A 32 -8.750 -1.493 -10.997 1.00 0.00 C ATOM 456 CG HIS A 32 -8.273 -1.770 -12.402 1.00 0.00 C ATOM 457 ND1 HIS A 32 -9.026 -1.637 -13.548 1.00 0.00 N ATOM 458 CD2 HIS A 32 -7.028 -2.211 -12.770 1.00 0.00 C ATOM 459 CE1 HIS A 32 -8.245 -1.986 -14.578 1.00 0.00 C ATOM 460 NE2 HIS A 32 -7.022 -2.363 -14.160 1.00 0.00 N ATOM 0 H HIS A 32 -7.431 -4.279 -10.519 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.144 -2.245 -9.852 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.839 -1.531 -10.984 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.463 -0.477 -10.725 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.200 -2.406 -12.105 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.556 -1.967 -15.612 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.249 -2.692 -14.739 1.00 0.00 H new ATOM 468 N ASP A 33 -8.908 -3.251 -7.700 1.00 0.00 N ATOM 469 CA ASP A 33 -9.153 -3.122 -6.266 1.00 0.00 C ATOM 470 C ASP A 33 -7.869 -2.715 -5.581 1.00 0.00 C ATOM 471 O ASP A 33 -6.776 -2.916 -6.103 1.00 0.00 O ATOM 472 CB ASP A 33 -9.659 -4.429 -5.649 1.00 0.00 C ATOM 473 CG ASP A 33 -11.110 -4.745 -5.998 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.749 -3.960 -6.754 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.569 -5.803 -5.530 1.00 0.00 O ATOM 0 H ASP A 33 -8.870 -4.218 -8.022 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.925 -2.366 -6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.026 -5.250 -5.986 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.558 -4.373 -4.565 1.00 0.00 H new ATOM 480 N ILE A 34 -8.008 -2.155 -4.389 1.00 0.00 N ATOM 481 CA ILE A 34 -6.929 -1.697 -3.536 1.00 0.00 C ATOM 482 C ILE A 34 -6.931 -2.650 -2.358 1.00 0.00 C ATOM 483 O ILE A 34 -7.992 -2.894 -1.771 1.00 0.00 O ATOM 484 CB ILE A 34 -7.220 -0.232 -3.141 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.003 0.727 -4.335 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.466 0.214 -1.873 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.545 1.127 -4.532 1.00 0.00 C ATOM 0 H ILE A 34 -8.926 -2.001 -3.971 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.945 -1.701 -4.005 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.276 -0.182 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.368 0.251 -5.245 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.601 1.625 -4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.713 1.252 -1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.759 -0.418 -1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.392 0.124 -2.038 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.464 1.800 -5.386 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.182 1.632 -3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.945 0.236 -4.715 1.00 0.00 H new ATOM 499 N ILE A 35 -5.769 -3.198 -2.021 1.00 0.00 N ATOM 500 CA ILE A 35 -5.647 -4.188 -0.970 1.00 0.00 C ATOM 501 C ILE A 35 -4.648 -3.630 0.023 1.00 0.00 C ATOM 502 O ILE A 35 -3.634 -3.037 -0.359 1.00 0.00 O ATOM 503 CB ILE A 35 -5.266 -5.561 -1.557 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.240 -5.974 -2.687 1.00 0.00 C ATOM 505 CG2 ILE A 35 -5.115 -6.645 -0.463 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.728 -5.722 -4.101 1.00 0.00 C ATOM 0 H ILE A 35 -4.885 -2.964 -2.473 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.589 -4.372 -0.454 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.279 -5.464 -2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.466 -7.035 -2.582 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.177 -5.434 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.846 -7.594 -0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.334 -6.349 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.058 -6.756 0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.479 -6.043 -4.823 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.530 -4.658 -4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.808 -6.284 -4.260 1.00 0.00 H new ATOM 518 N THR A 36 -4.965 -3.811 1.294 1.00 0.00 N ATOM 519 CA THR A 36 -4.129 -3.498 2.426 1.00 0.00 C ATOM 520 C THR A 36 -3.003 -4.523 2.397 1.00 0.00 C ATOM 521 O THR A 36 -3.234 -5.671 2.748 1.00 0.00 O ATOM 522 CB THR A 36 -5.027 -3.641 3.666 1.00 0.00 C ATOM 523 OG1 THR A 36 -6.175 -2.826 3.515 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.367 -3.275 4.982 1.00 0.00 C ATOM 0 H THR A 36 -5.865 -4.203 1.572 1.00 0.00 H new ATOM 0 HA THR A 36 -3.697 -2.497 2.424 1.00 0.00 H new ATOM 0 HB THR A 36 -5.270 -4.702 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.748 -2.919 4.305 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.080 -3.408 5.796 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.503 -3.919 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.044 -2.235 4.950 1.00 0.00 H new ATOM 532 N VAL A 37 -1.820 -4.176 1.904 1.00 0.00 N ATOM 533 CA VAL A 37 -0.645 -5.029 2.034 1.00 0.00 C ATOM 534 C VAL A 37 -0.286 -5.063 3.520 1.00 0.00 C ATOM 535 O VAL A 37 -0.535 -4.091 4.229 1.00 0.00 O ATOM 536 CB VAL A 37 0.506 -4.478 1.169 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.695 -5.452 1.183 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.057 -4.311 -0.292 1.00 0.00 C ATOM 0 H VAL A 37 -1.649 -3.302 1.406 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.838 -6.042 1.680 1.00 0.00 H new ATOM 0 HB VAL A 37 0.796 -3.513 1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.501 -5.051 0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.048 -5.580 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.380 -6.416 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.885 -3.921 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.251 -5.278 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.781 -3.616 -0.338 1.00 0.00 H new ATOM 548 N LEU A 38 0.271 -6.172 4.006 1.00 0.00 N ATOM 549 CA LEU A 38 0.572 -6.360 5.422 1.00 0.00 C ATOM 550 C LEU A 38 1.922 -7.035 5.655 1.00 0.00 C ATOM 551 O LEU A 38 2.490 -6.828 6.726 1.00 0.00 O ATOM 552 CB LEU A 38 -0.518 -7.224 6.080 1.00 0.00 C ATOM 553 CG LEU A 38 -1.932 -6.605 6.095 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.927 -7.716 6.448 1.00 0.00 C ATOM 555 CD2 LEU A 38 -2.068 -5.406 7.050 1.00 0.00 C ATOM 0 H LEU A 38 0.527 -6.969 3.423 1.00 0.00 H new ATOM 0 HA LEU A 38 0.607 -5.365 5.865 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.564 -8.180 5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.221 -7.434 7.107 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.142 -6.197 5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.937 -7.307 6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.869 -8.507 5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.683 -8.125 7.429 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.087 -5.022 7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.841 -5.724 8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.372 -4.622 6.751 1.00 0.00 H new ATOM 567 N GLU A 39 2.429 -7.851 4.722 1.00 0.00 N ATOM 568 CA GLU A 39 3.761 -8.449 4.828 1.00 0.00 C ATOM 569 C GLU A 39 4.279 -8.836 3.442 1.00 0.00 C ATOM 570 O GLU A 39 3.488 -8.883 2.502 1.00 0.00 O ATOM 571 CB GLU A 39 3.722 -9.694 5.732 1.00 0.00 C ATOM 572 CG GLU A 39 5.137 -9.972 6.272 1.00 0.00 C ATOM 573 CD GLU A 39 5.194 -10.367 7.742 1.00 0.00 C ATOM 574 OE1 GLU A 39 4.783 -9.565 8.609 1.00 0.00 O ATOM 575 OE2 GLU A 39 5.758 -11.441 8.048 1.00 0.00 O ATOM 0 H GLU A 39 1.926 -8.113 3.874 1.00 0.00 H new ATOM 0 HA GLU A 39 4.433 -7.713 5.269 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.029 -9.537 6.558 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.358 -10.555 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.587 -10.768 5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.748 -9.081 6.126 1.00 0.00 H new ATOM 582 N GLN A 40 5.573 -9.146 3.295 1.00 0.00 N ATOM 583 CA GLN A 40 6.208 -9.402 2.007 1.00 0.00 C ATOM 584 C GLN A 40 7.214 -10.553 2.119 1.00 0.00 C ATOM 585 O GLN A 40 8.206 -10.430 2.835 1.00 0.00 O ATOM 586 CB GLN A 40 6.899 -8.122 1.503 1.00 0.00 C ATOM 587 CG GLN A 40 5.954 -6.916 1.354 1.00 0.00 C ATOM 588 CD GLN A 40 6.708 -5.683 0.879 1.00 0.00 C ATOM 589 OE1 GLN A 40 7.663 -5.254 1.522 1.00 0.00 O ATOM 590 NE2 GLN A 40 6.308 -5.082 -0.232 1.00 0.00 N ATOM 0 H GLN A 40 6.214 -9.226 4.084 1.00 0.00 H new ATOM 0 HA GLN A 40 5.442 -9.695 1.288 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.701 -7.859 2.193 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.363 -8.328 0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.162 -7.157 0.645 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.474 -6.706 2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.513 -5.451 -0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.795 -4.250 -0.565 1.00 0.00 H new ATOM 599 N GLN A 41 6.990 -11.647 1.388 1.00 0.00 N ATOM 600 CA GLN A 41 7.918 -12.761 1.175 1.00 0.00 C ATOM 601 C GLN A 41 8.663 -12.546 -0.151 1.00 0.00 C ATOM 602 O GLN A 41 8.629 -11.444 -0.704 1.00 0.00 O ATOM 603 CB GLN A 41 7.145 -14.098 1.200 1.00 0.00 C ATOM 604 CG GLN A 41 6.482 -14.362 2.559 1.00 0.00 C ATOM 605 CD GLN A 41 7.461 -14.792 3.656 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.657 -14.981 3.420 1.00 0.00 O ATOM 607 NE2 GLN A 41 7.014 -14.885 4.902 1.00 0.00 N ATOM 0 H GLN A 41 6.105 -11.788 0.901 1.00 0.00 H new ATOM 0 HA GLN A 41 8.657 -12.800 1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.382 -14.089 0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.828 -14.915 0.967 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.965 -13.458 2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.725 -15.136 2.438 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.026 -14.730 5.102 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.658 -15.112 5.659 1.00 0.00 H new ATOM 616 N GLU A 42 9.354 -13.574 -0.661 1.00 0.00 N ATOM 617 CA GLU A 42 10.231 -13.505 -1.836 1.00 0.00 C ATOM 618 C GLU A 42 9.551 -12.823 -3.034 1.00 0.00 C ATOM 619 O GLU A 42 10.152 -11.975 -3.692 1.00 0.00 O ATOM 620 CB GLU A 42 10.767 -14.913 -2.193 1.00 0.00 C ATOM 621 CG GLU A 42 9.702 -15.846 -2.793 1.00 0.00 C ATOM 622 CD GLU A 42 10.176 -17.242 -3.195 1.00 0.00 C ATOM 623 OE1 GLU A 42 11.286 -17.379 -3.753 1.00 0.00 O ATOM 624 OE2 GLU A 42 9.335 -18.169 -3.121 1.00 0.00 O ATOM 0 H GLU A 42 9.316 -14.508 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 42 11.083 -12.875 -1.579 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.588 -14.810 -2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.177 -15.374 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.894 -15.954 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.279 -15.361 -3.673 1.00 0.00 H new ATOM 631 N ASN A 43 8.285 -13.169 -3.292 1.00 0.00 N ATOM 632 CA ASN A 43 7.491 -12.670 -4.413 1.00 0.00 C ATOM 633 C ASN A 43 5.995 -12.612 -4.092 1.00 0.00 C ATOM 634 O ASN A 43 5.230 -12.093 -4.913 1.00 0.00 O ATOM 635 CB ASN A 43 7.711 -13.558 -5.659 1.00 0.00 C ATOM 636 CG ASN A 43 8.496 -12.895 -6.788 1.00 0.00 C ATOM 637 OD1 ASN A 43 8.957 -11.759 -6.718 1.00 0.00 O ATOM 638 ND2 ASN A 43 8.627 -13.586 -7.901 1.00 0.00 N ATOM 0 H ASN A 43 7.771 -13.826 -2.705 1.00 0.00 H new ATOM 0 HA ASN A 43 7.829 -11.653 -4.611 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.235 -14.464 -5.354 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.739 -13.867 -6.044 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.110 -13.177 -8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.246 -14.530 -7.963 1.00 0.00 H new ATOM 645 N TRP A 44 5.591 -13.151 -2.936 1.00 0.00 N ATOM 646 CA TRP A 44 4.224 -13.213 -2.440 1.00 0.00 C ATOM 647 C TRP A 44 4.101 -12.227 -1.293 1.00 0.00 C ATOM 648 O TRP A 44 5.019 -12.178 -0.482 1.00 0.00 O ATOM 649 CB TRP A 44 3.931 -14.624 -1.913 1.00 0.00 C ATOM 650 CG TRP A 44 3.757 -15.673 -2.966 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.732 -16.333 -3.635 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.502 -16.191 -3.479 1.00 0.00 C ATOM 653 NE1 TRP A 44 4.155 -17.168 -4.576 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.777 -17.102 -4.537 1.00 0.00 C ATOM 655 CE3 TRP A 44 1.153 -15.967 -3.151 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.753 -17.704 -5.282 1.00 0.00 C ATOM 657 CZ3 TRP A 44 0.119 -16.578 -3.878 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.412 -17.421 -4.965 1.00 0.00 C ATOM 0 H TRP A 44 6.253 -13.579 -2.289 1.00 0.00 H new ATOM 0 HA TRP A 44 3.522 -12.974 -3.238 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.745 -14.925 -1.254 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.026 -14.587 -1.306 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.792 -16.225 -3.462 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.683 -17.759 -5.219 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.908 -15.314 -2.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.991 -18.378 -6.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.909 -16.399 -3.600 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.387 -17.848 -5.552 1.00 0.00 H new ATOM 669 N TRP A 45 2.995 -11.491 -1.160 1.00 0.00 N ATOM 670 CA TRP A 45 2.750 -10.543 -0.066 1.00 0.00 C ATOM 671 C TRP A 45 1.473 -10.962 0.633 1.00 0.00 C ATOM 672 O TRP A 45 0.581 -11.509 -0.017 1.00 0.00 O ATOM 673 CB TRP A 45 2.627 -9.090 -0.558 1.00 0.00 C ATOM 674 CG TRP A 45 3.790 -8.542 -1.327 1.00 0.00 C ATOM 675 CD1 TRP A 45 5.018 -9.098 -1.369 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.857 -7.361 -2.183 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.845 -8.357 -2.184 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.187 -7.261 -2.690 1.00 0.00 C ATOM 679 CE3 TRP A 45 2.938 -6.372 -2.597 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.589 -6.245 -3.563 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.326 -5.364 -3.502 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.645 -5.306 -3.995 1.00 0.00 C ATOM 0 H TRP A 45 2.224 -11.538 -1.826 1.00 0.00 H new ATOM 0 HA TRP A 45 3.602 -10.568 0.614 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.739 -9.017 -1.185 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.459 -8.450 0.308 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.310 -9.993 -0.841 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.817 -8.591 -2.386 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.928 -6.388 -2.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.614 -6.186 -3.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.604 -4.627 -3.822 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.926 -4.540 -4.703 1.00 0.00 H new ATOM 693 N PHE A 46 1.401 -10.736 1.939 1.00 0.00 N ATOM 694 CA PHE A 46 0.192 -10.923 2.708 1.00 0.00 C ATOM 695 C PHE A 46 -0.560 -9.606 2.638 1.00 0.00 C ATOM 696 O PHE A 46 0.061 -8.544 2.516 1.00 0.00 O ATOM 697 CB PHE A 46 0.593 -11.279 4.140 1.00 0.00 C ATOM 698 CG PHE A 46 -0.513 -11.640 5.108 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.341 -12.745 4.841 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.633 -10.957 6.334 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.297 -13.153 5.785 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.593 -11.359 7.277 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.417 -12.463 7.004 1.00 0.00 C ATOM 0 H PHE A 46 2.194 -10.414 2.494 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.442 -11.726 2.332 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.288 -12.118 4.096 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.141 -10.433 4.556 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.241 -13.281 3.908 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.016 -10.121 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.939 -13.996 5.575 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.697 -10.822 8.208 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.146 -12.783 7.734 1.00 0.00 H new ATOM 713 N GLY A 47 -1.881 -9.645 2.741 1.00 0.00 N ATOM 714 CA GLY A 47 -2.694 -8.449 2.750 1.00 0.00 C ATOM 715 C GLY A 47 -4.130 -8.776 3.105 1.00 0.00 C ATOM 716 O GLY A 47 -4.429 -9.930 3.389 1.00 0.00 O ATOM 0 H GLY A 47 -2.415 -10.511 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.291 -7.735 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.657 -7.971 1.771 1.00 0.00 H new ATOM 720 N GLU A 48 -5.009 -7.775 3.095 1.00 0.00 N ATOM 721 CA GLU A 48 -6.421 -7.890 3.422 1.00 0.00 C ATOM 722 C GLU A 48 -7.264 -6.982 2.526 1.00 0.00 C ATOM 723 O GLU A 48 -6.953 -5.803 2.333 1.00 0.00 O ATOM 724 CB GLU A 48 -6.618 -7.552 4.910 1.00 0.00 C ATOM 725 CG GLU A 48 -8.073 -7.715 5.381 1.00 0.00 C ATOM 726 CD GLU A 48 -8.228 -8.023 6.876 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.372 -7.597 7.686 1.00 0.00 O ATOM 728 OE2 GLU A 48 -9.181 -8.758 7.233 1.00 0.00 O ATOM 0 H GLU A 48 -4.740 -6.823 2.848 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.755 -8.912 3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.974 -8.195 5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.298 -6.525 5.088 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.620 -6.800 5.153 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.539 -8.516 4.808 1.00 0.00 H new ATOM 735 N VAL A 49 -8.319 -7.554 1.948 1.00 0.00 N ATOM 736 CA VAL A 49 -9.382 -6.822 1.251 1.00 0.00 C ATOM 737 C VAL A 49 -10.676 -7.625 1.429 1.00 0.00 C ATOM 738 O VAL A 49 -10.616 -8.831 1.702 1.00 0.00 O ATOM 739 CB VAL A 49 -8.962 -6.531 -0.209 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.730 -7.820 -0.986 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.862 -5.604 -1.027 1.00 0.00 C ATOM 0 H VAL A 49 -8.464 -8.564 1.950 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.563 -5.832 1.669 1.00 0.00 H new ATOM 0 HB VAL A 49 -8.036 -5.971 -0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.436 -7.581 -2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.939 -8.397 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.649 -8.407 -1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.450 -5.488 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.862 -6.033 -1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.917 -4.629 -0.542 1.00 0.00 H new ATOM 751 N HIS A 50 -11.837 -6.969 1.333 1.00 0.00 N ATOM 752 CA HIS A 50 -13.150 -7.547 1.645 1.00 0.00 C ATOM 753 C HIS A 50 -13.195 -8.167 3.056 1.00 0.00 C ATOM 754 O HIS A 50 -13.954 -9.104 3.326 1.00 0.00 O ATOM 755 CB HIS A 50 -13.612 -8.503 0.531 1.00 0.00 C ATOM 756 CG HIS A 50 -13.614 -7.886 -0.848 1.00 0.00 C ATOM 757 ND1 HIS A 50 -13.935 -6.584 -1.179 1.00 0.00 N ATOM 758 CD2 HIS A 50 -13.298 -8.538 -2.007 1.00 0.00 C ATOM 759 CE1 HIS A 50 -13.780 -6.446 -2.507 1.00 0.00 C ATOM 760 NE2 HIS A 50 -13.430 -7.621 -3.056 1.00 0.00 N ATOM 0 H HIS A 50 -11.892 -5.997 1.029 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.878 -6.736 1.672 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.962 -9.378 0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.618 -8.854 0.762 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -13.001 -9.572 -2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -13.917 -5.524 -3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.288 -7.809 -4.048 1.00 0.00 H new ATOM 768 N GLY A 51 -12.376 -7.648 3.978 1.00 0.00 N ATOM 769 CA GLY A 51 -12.270 -8.115 5.350 1.00 0.00 C ATOM 770 C GLY A 51 -11.715 -9.534 5.453 1.00 0.00 C ATOM 771 O GLY A 51 -12.016 -10.240 6.425 1.00 0.00 O ATOM 0 H GLY A 51 -11.752 -6.867 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.627 -7.437 5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.254 -8.080 5.817 1.00 0.00 H new ATOM 775 N GLY A 52 -10.957 -9.970 4.445 1.00 0.00 N ATOM 776 CA GLY A 52 -10.353 -11.281 4.357 1.00 0.00 C ATOM 777 C GLY A 52 -8.869 -11.141 4.072 1.00 0.00 C ATOM 778 O GLY A 52 -8.480 -10.609 3.035 1.00 0.00 O ATOM 0 H GLY A 52 -10.744 -9.385 3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.505 -11.825 5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.832 -11.861 3.568 1.00 0.00 H new ATOM 782 N ARG A 53 -8.038 -11.543 5.032 1.00 0.00 N ATOM 783 CA ARG A 53 -6.587 -11.652 4.908 1.00 0.00 C ATOM 784 C ARG A 53 -6.196 -12.810 3.993 1.00 0.00 C ATOM 785 O ARG A 53 -6.931 -13.802 3.913 1.00 0.00 O ATOM 786 CB ARG A 53 -5.938 -11.831 6.297 1.00 0.00 C ATOM 787 CG ARG A 53 -5.798 -10.487 7.012 1.00 0.00 C ATOM 788 CD ARG A 53 -5.374 -10.540 8.481 1.00 0.00 C ATOM 789 NE ARG A 53 -5.519 -9.217 9.119 1.00 0.00 N ATOM 790 CZ ARG A 53 -4.802 -8.724 10.139 1.00 0.00 C ATOM 791 NH1 ARG A 53 -3.723 -9.362 10.590 1.00 0.00 N ATOM 792 NH2 ARG A 53 -5.177 -7.592 10.718 1.00 0.00 N ATOM 0 H ARG A 53 -8.373 -11.813 5.957 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.220 -10.727 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.543 -12.507 6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.957 -12.293 6.187 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.071 -9.884 6.468 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.753 -9.966 6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.981 -11.273 9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.338 -10.871 8.553 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.246 -8.610 8.742 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.431 -10.239 10.158 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.188 -8.973 11.367 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -6.007 -7.101 10.387 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.635 -7.212 11.494 1.00 0.00 H new ATOM 806 N GLY A 54 -5.005 -12.735 3.393 1.00 0.00 N ATOM 807 CA GLY A 54 -4.381 -13.823 2.655 1.00 0.00 C ATOM 808 C GLY A 54 -3.157 -13.368 1.860 1.00 0.00 C ATOM 809 O GLY A 54 -2.877 -12.175 1.747 1.00 0.00 O ATOM 0 H GLY A 54 -4.436 -11.888 3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.086 -14.608 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.111 -14.260 1.973 1.00 0.00 H new ATOM 813 N TRP A 55 -2.421 -14.330 1.303 1.00 0.00 N ATOM 814 CA TRP A 55 -1.246 -14.149 0.458 1.00 0.00 C ATOM 815 C TRP A 55 -1.623 -13.948 -0.999 1.00 0.00 C ATOM 816 O TRP A 55 -2.628 -14.489 -1.462 1.00 0.00 O ATOM 817 CB TRP A 55 -0.346 -15.384 0.559 1.00 0.00 C ATOM 818 CG TRP A 55 0.359 -15.473 1.857 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.079 -16.117 2.962 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.553 -14.736 2.242 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.795 -15.856 3.993 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.792 -14.985 3.620 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.422 -13.827 1.600 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.813 -14.341 4.329 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.401 -13.148 2.310 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.597 -13.373 3.682 1.00 0.00 C ATOM 0 H TRP A 55 -2.645 -15.316 1.440 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.725 -13.258 0.809 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.949 -16.281 0.416 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.387 -15.361 -0.247 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.965 -16.732 3.025 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.713 -16.261 4.925 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.323 -13.658 0.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 2.996 -14.587 5.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 4.025 -12.431 1.797 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.338 -12.811 4.230 1.00 0.00 H new ATOM 837 N PHE A 56 -0.774 -13.269 -1.765 1.00 0.00 N ATOM 838 CA PHE A 56 -1.000 -13.162 -3.212 1.00 0.00 C ATOM 839 C PHE A 56 0.318 -12.961 -3.955 1.00 0.00 C ATOM 840 O PHE A 56 1.243 -12.400 -3.361 1.00 0.00 O ATOM 841 CB PHE A 56 -1.983 -12.021 -3.512 1.00 0.00 C ATOM 842 CG PHE A 56 -1.612 -10.691 -2.896 1.00 0.00 C ATOM 843 CD1 PHE A 56 -1.948 -10.415 -1.555 1.00 0.00 C ATOM 844 CD2 PHE A 56 -0.892 -9.747 -3.648 1.00 0.00 C ATOM 845 CE1 PHE A 56 -1.546 -9.207 -0.964 1.00 0.00 C ATOM 846 CE2 PHE A 56 -0.490 -8.543 -3.047 1.00 0.00 C ATOM 847 CZ PHE A 56 -0.814 -8.271 -1.709 1.00 0.00 C ATOM 0 H PHE A 56 0.060 -12.793 -1.423 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.439 -14.095 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.057 -11.898 -4.592 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.972 -12.308 -3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.515 -11.134 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.649 -9.946 -4.681 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.800 -8.998 0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.073 -7.821 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.500 -7.343 -1.254 1.00 0.00 H new ATOM 857 N PRO A 57 0.435 -13.399 -5.224 1.00 0.00 N ATOM 858 CA PRO A 57 1.611 -13.147 -6.047 1.00 0.00 C ATOM 859 C PRO A 57 1.672 -11.667 -6.435 1.00 0.00 C ATOM 860 O PRO A 57 0.741 -11.165 -7.070 1.00 0.00 O ATOM 861 CB PRO A 57 1.457 -14.021 -7.298 1.00 0.00 C ATOM 862 CG PRO A 57 0.114 -14.739 -7.182 1.00 0.00 C ATOM 863 CD PRO A 57 -0.587 -14.103 -5.991 1.00 0.00 C ATOM 0 HA PRO A 57 2.531 -13.384 -5.512 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.491 -13.411 -8.201 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.273 -14.740 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.474 -14.621 -8.092 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.253 -15.809 -7.029 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.364 -13.414 -6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.074 -14.862 -5.379 1.00 0.00 H new ATOM 871 N LYS A 58 2.760 -10.956 -6.117 1.00 0.00 N ATOM 872 CA LYS A 58 2.786 -9.501 -6.324 1.00 0.00 C ATOM 873 C LYS A 58 2.720 -9.115 -7.789 1.00 0.00 C ATOM 874 O LYS A 58 2.391 -7.976 -8.099 1.00 0.00 O ATOM 875 CB LYS A 58 3.990 -8.841 -5.625 1.00 0.00 C ATOM 876 CG LYS A 58 5.191 -8.619 -6.547 1.00 0.00 C ATOM 877 CD LYS A 58 6.486 -8.344 -5.790 1.00 0.00 C ATOM 878 CE LYS A 58 7.557 -9.279 -6.304 1.00 0.00 C ATOM 879 NZ LYS A 58 8.913 -8.922 -5.848 1.00 0.00 N ATOM 0 H LYS A 58 3.615 -11.351 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 58 1.880 -9.115 -5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.678 -7.882 -5.212 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.298 -9.464 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.325 -9.499 -7.176 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.981 -7.781 -7.211 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.792 -7.307 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.337 -8.492 -4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.328 -10.294 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.536 -9.279 -7.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.545 -9.739 -5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.270 -8.124 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.882 -8.651 -4.844 1.00 0.00 H new ATOM 893 N SER A 59 3.029 -10.044 -8.692 1.00 0.00 N ATOM 894 CA SER A 59 3.058 -9.770 -10.111 1.00 0.00 C ATOM 895 C SER A 59 1.636 -9.421 -10.602 1.00 0.00 C ATOM 896 O SER A 59 1.474 -8.795 -11.652 1.00 0.00 O ATOM 897 CB SER A 59 3.687 -11.011 -10.749 1.00 0.00 C ATOM 898 OG SER A 59 3.856 -10.888 -12.142 1.00 0.00 O ATOM 0 H SER A 59 3.265 -11.007 -8.451 1.00 0.00 H new ATOM 0 HA SER A 59 3.653 -8.900 -10.388 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.656 -11.199 -10.286 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.060 -11.878 -10.540 1.00 0.00 H new ATOM 0 HG SER A 59 4.262 -11.707 -12.496 1.00 0.00 H new ATOM 904 N TYR A 60 0.601 -9.787 -9.832 1.00 0.00 N ATOM 905 CA TYR A 60 -0.801 -9.478 -10.083 1.00 0.00 C ATOM 906 C TYR A 60 -1.184 -8.067 -9.625 1.00 0.00 C ATOM 907 O TYR A 60 -2.331 -7.676 -9.836 1.00 0.00 O ATOM 908 CB TYR A 60 -1.689 -10.486 -9.329 1.00 0.00 C ATOM 909 CG TYR A 60 -1.721 -11.896 -9.887 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.533 -12.632 -10.073 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.960 -12.489 -10.196 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.563 -13.932 -10.591 1.00 0.00 C ATOM 913 CE2 TYR A 60 -3.004 -13.790 -10.718 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.810 -14.518 -10.914 1.00 0.00 C ATOM 915 OH TYR A 60 -1.890 -15.760 -11.455 1.00 0.00 O ATOM 0 H TYR A 60 0.732 -10.331 -8.980 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.953 -9.539 -11.161 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.350 -10.534 -8.294 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.708 -10.100 -9.313 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.415 -12.186 -9.812 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.877 -11.942 -10.031 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.354 -14.481 -10.742 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.954 -14.237 -10.971 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.830 -15.991 -11.606 1.00 0.00 H new ATOM 925 N VAL A 61 -0.296 -7.319 -8.970 1.00 0.00 N ATOM 926 CA VAL A 61 -0.602 -6.038 -8.342 1.00 0.00 C ATOM 927 C VAL A 61 0.533 -5.055 -8.671 1.00 0.00 C ATOM 928 O VAL A 61 1.519 -5.430 -9.313 1.00 0.00 O ATOM 929 CB VAL A 61 -0.864 -6.217 -6.822 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.659 -7.496 -6.478 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.405 -6.222 -5.951 1.00 0.00 C ATOM 0 H VAL A 61 0.680 -7.596 -8.860 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.526 -5.618 -8.739 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.455 -5.332 -6.587 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.804 -7.555 -5.399 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.629 -7.466 -6.974 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.105 -8.371 -6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.128 -6.352 -4.905 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.054 -7.042 -6.259 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.933 -5.276 -6.072 1.00 0.00 H new ATOM 941 N LYS A 62 0.441 -3.804 -8.215 1.00 0.00 N ATOM 942 CA LYS A 62 1.579 -2.884 -8.145 1.00 0.00 C ATOM 943 C LYS A 62 1.483 -2.089 -6.847 1.00 0.00 C ATOM 944 O LYS A 62 0.369 -1.836 -6.390 1.00 0.00 O ATOM 945 CB LYS A 62 1.592 -1.967 -9.379 1.00 0.00 C ATOM 946 CG LYS A 62 0.379 -1.016 -9.435 1.00 0.00 C ATOM 947 CD LYS A 62 0.337 -0.217 -10.740 1.00 0.00 C ATOM 948 CE LYS A 62 1.358 0.918 -10.669 1.00 0.00 C ATOM 949 NZ LYS A 62 1.823 1.328 -12.003 1.00 0.00 N ATOM 0 H LYS A 62 -0.433 -3.397 -7.881 1.00 0.00 H new ATOM 0 HA LYS A 62 2.518 -3.437 -8.146 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.509 -1.378 -9.377 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.608 -2.580 -10.280 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.540 -1.594 -9.334 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.418 -0.329 -8.590 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.558 -0.868 -11.586 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.663 0.187 -10.901 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.913 1.774 -10.162 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.211 0.600 -10.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.514 2.100 -11.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.271 0.519 -12.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.013 1.656 -12.567 1.00 0.00 H new ATOM 963 N ILE A 63 2.608 -1.683 -6.254 1.00 0.00 N ATOM 964 CA ILE A 63 2.609 -0.721 -5.161 1.00 0.00 C ATOM 965 C ILE A 63 2.187 0.637 -5.686 1.00 0.00 C ATOM 966 O ILE A 63 2.550 1.057 -6.787 1.00 0.00 O ATOM 967 CB ILE A 63 3.995 -0.678 -4.472 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.094 -1.900 -3.553 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.293 0.642 -3.742 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.202 -1.891 -2.490 1.00 0.00 C ATOM 0 H ILE A 63 3.536 -2.012 -6.519 1.00 0.00 H new ATOM 0 HA ILE A 63 1.891 -1.028 -4.401 1.00 0.00 H new ATOM 0 HB ILE A 63 4.770 -0.718 -5.238 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.138 -2.018 -3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.233 -2.782 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.282 0.591 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.264 1.466 -4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.545 0.806 -2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.158 -2.813 -1.911 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.174 -1.815 -2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.062 -1.038 -1.826 1.00 0.00 H new ATOM 982 N ILE A 64 1.458 1.341 -4.829 1.00 0.00 N ATOM 983 CA ILE A 64 0.907 2.652 -5.063 1.00 0.00 C ATOM 984 C ILE A 64 1.320 3.524 -3.858 1.00 0.00 C ATOM 985 O ILE A 64 1.527 2.996 -2.760 1.00 0.00 O ATOM 986 CB ILE A 64 -0.607 2.447 -5.147 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.030 1.298 -6.091 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.449 3.650 -5.544 1.00 0.00 C ATOM 989 CD1 ILE A 64 -1.116 1.632 -7.590 1.00 0.00 C ATOM 0 H ILE A 64 1.228 0.984 -3.902 1.00 0.00 H new ATOM 0 HA ILE A 64 1.255 3.142 -5.972 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.815 2.215 -4.102 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -0.324 0.477 -5.965 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.005 0.933 -5.767 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.501 3.367 -5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.303 4.451 -4.819 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.147 3.995 -6.533 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.422 0.744 -8.144 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.847 2.426 -7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -0.140 1.963 -7.946 1.00 0.00 H new ATOM 1001 N PRO A 65 1.481 4.843 -4.025 1.00 0.00 N ATOM 1002 CA PRO A 65 1.833 5.788 -2.965 1.00 0.00 C ATOM 1003 C PRO A 65 0.606 6.301 -2.188 1.00 0.00 C ATOM 1004 O PRO A 65 0.728 7.203 -1.350 1.00 0.00 O ATOM 1005 CB PRO A 65 2.555 6.916 -3.705 1.00 0.00 C ATOM 1006 CG PRO A 65 1.950 6.915 -5.111 1.00 0.00 C ATOM 1007 CD PRO A 65 1.363 5.517 -5.298 1.00 0.00 C ATOM 0 HA PRO A 65 2.451 5.324 -2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.402 7.875 -3.210 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.631 6.742 -3.738 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.180 7.681 -5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.708 7.127 -5.865 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.320 5.574 -5.611 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.900 4.973 -6.075 1.00 0.00 H new