USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=10 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 17 CYS SG : rot 180:sc= 0.348 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -155:sc= 0.384 (180deg=0) USER MOD Set 2.1: A 20 THR OG1 : rot 36:sc= 0.132 USER MOD Set 2.2: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 12 LYS NZ :NH3+ -157:sc= 1.21 (180deg=0) USER MOD Set 3.2: A 36 THR OG1 : rot 180:sc= 1.09 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.45) USER MOD Single : A 18 SER OG : rot 180:sc= 0.104 USER MOD Single : A 23 LYS NZ :NH3+ 164:sc=-0.000795 (180deg=-0.126) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.653 K(o=-0.65,f=-2.5!) USER MOD Single : A 28 ASN : amide:sc= 0.919 K(o=0.92,f=-0.0065) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc=-0.00219 X(o=-0.0022,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.722 X(o=-0.72,f=-0.61) USER MOD Single : A 41 GLN : amide:sc= -0.0144 X(o=-0.014,f=-0.49) USER MOD Single : A 43 ASN : amide:sc= -0.0426 K(o=-0.043,f=-0.6) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0188 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 -0.764 1.104 6.670 1.00 0.00 N ATOM 98 CA ASN A 10 0.087 0.115 6.008 1.00 0.00 C ATOM 99 C ASN A 10 0.226 0.405 4.505 1.00 0.00 C ATOM 100 O ASN A 10 -0.459 1.276 3.948 1.00 0.00 O ATOM 101 CB ASN A 10 -0.483 -1.295 6.252 1.00 0.00 C ATOM 102 CG ASN A 10 -0.440 -1.679 7.723 1.00 0.00 C ATOM 103 OD1 ASN A 10 0.605 -2.032 8.264 1.00 0.00 O ATOM 104 ND2 ASN A 10 -1.556 -1.608 8.431 1.00 0.00 N ATOM 0 HA ASN A 10 1.088 0.174 6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.512 -1.337 5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.085 -2.021 5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.547 -1.846 9.423 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.425 -1.315 7.985 1.00 0.00 H new ATOM 111 N LEU A 11 1.082 -0.358 3.820 1.00 0.00 N ATOM 112 CA LEU A 11 1.261 -0.252 2.389 1.00 0.00 C ATOM 113 C LEU A 11 -0.061 -0.655 1.732 1.00 0.00 C ATOM 114 O LEU A 11 -0.809 -1.475 2.251 1.00 0.00 O ATOM 115 CB LEU A 11 2.473 -1.112 1.972 1.00 0.00 C ATOM 116 CG LEU A 11 2.550 -1.380 0.482 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.790 -0.088 -0.301 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.673 -2.391 0.244 1.00 0.00 C ATOM 0 H LEU A 11 1.670 -1.069 4.256 1.00 0.00 H new ATOM 0 HA LEU A 11 1.491 0.762 2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.388 -0.612 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.430 -2.064 2.501 1.00 0.00 H new ATOM 0 HG LEU A 11 1.603 -1.786 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.841 -0.312 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.972 0.608 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.729 0.363 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.752 -2.603 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.616 -1.978 0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.453 -3.313 0.782 1.00 0.00 H new ATOM 130 N LYS A 12 -0.363 -0.106 0.559 1.00 0.00 N ATOM 131 CA LYS A 12 -1.469 -0.539 -0.281 1.00 0.00 C ATOM 132 C LYS A 12 -0.898 -0.868 -1.638 1.00 0.00 C ATOM 133 O LYS A 12 0.071 -0.249 -2.091 1.00 0.00 O ATOM 134 CB LYS A 12 -2.498 0.586 -0.381 1.00 0.00 C ATOM 135 CG LYS A 12 -3.236 0.765 0.951 1.00 0.00 C ATOM 136 CD LYS A 12 -4.672 0.264 0.876 1.00 0.00 C ATOM 137 CE LYS A 12 -5.316 0.594 2.218 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.679 0.073 2.369 1.00 0.00 N ATOM 0 H LYS A 12 0.167 0.669 0.160 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.968 -1.414 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.001 1.517 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.214 0.362 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.704 0.227 1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.233 1.819 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.209 0.746 0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.699 -0.809 0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.693 0.192 3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.336 1.677 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.186 0.631 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.179 0.140 1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.639 -0.922 2.669 1.00 0.00 H new ATOM 152 N ALA A 13 -1.521 -1.829 -2.300 1.00 0.00 N ATOM 153 CA ALA A 13 -1.205 -2.186 -3.659 1.00 0.00 C ATOM 154 C ALA A 13 -2.519 -2.451 -4.372 1.00 0.00 C ATOM 155 O ALA A 13 -3.381 -3.168 -3.856 1.00 0.00 O ATOM 156 CB ALA A 13 -0.246 -3.372 -3.685 1.00 0.00 C ATOM 0 H ALA A 13 -2.272 -2.388 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.685 -1.383 -4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.016 -3.631 -4.718 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.674 -3.108 -3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.710 -4.226 -3.192 1.00 0.00 H new ATOM 162 N GLN A 14 -2.690 -1.828 -5.537 1.00 0.00 N ATOM 163 CA GLN A 14 -3.864 -2.016 -6.352 1.00 0.00 C ATOM 164 C GLN A 14 -3.636 -3.275 -7.193 1.00 0.00 C ATOM 165 O GLN A 14 -2.616 -3.371 -7.889 1.00 0.00 O ATOM 166 CB GLN A 14 -4.103 -0.755 -7.194 1.00 0.00 C ATOM 167 CG GLN A 14 -5.515 -0.822 -7.786 1.00 0.00 C ATOM 168 CD GLN A 14 -5.939 0.425 -8.556 1.00 0.00 C ATOM 169 OE1 GLN A 14 -5.169 1.363 -8.757 1.00 0.00 O ATOM 170 NE2 GLN A 14 -7.188 0.485 -8.981 1.00 0.00 N ATOM 0 H GLN A 14 -2.010 -1.179 -5.933 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.766 -2.161 -5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.993 0.138 -6.578 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.362 -0.686 -7.990 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.575 -1.683 -8.452 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.226 -0.994 -6.978 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.822 -0.296 -8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.518 1.312 -9.479 1.00 0.00 H new ATOM 179 N ALA A 15 -4.547 -4.243 -7.109 1.00 0.00 N ATOM 180 CA ALA A 15 -4.556 -5.416 -7.969 1.00 0.00 C ATOM 181 C ALA A 15 -4.804 -4.996 -9.408 1.00 0.00 C ATOM 182 O ALA A 15 -5.584 -4.081 -9.679 1.00 0.00 O ATOM 183 CB ALA A 15 -5.634 -6.405 -7.531 1.00 0.00 C ATOM 0 H ALA A 15 -5.309 -4.231 -6.431 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.585 -5.906 -7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.620 -7.273 -8.190 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.441 -6.724 -6.507 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.611 -5.925 -7.584 1.00 0.00 H new ATOM 189 N LEU A 16 -4.170 -5.711 -10.333 1.00 0.00 N ATOM 190 CA LEU A 16 -4.136 -5.358 -11.744 1.00 0.00 C ATOM 191 C LEU A 16 -4.828 -6.386 -12.634 1.00 0.00 C ATOM 192 O LEU A 16 -4.896 -6.202 -13.849 1.00 0.00 O ATOM 193 CB LEU A 16 -2.702 -5.124 -12.215 1.00 0.00 C ATOM 194 CG LEU A 16 -1.962 -3.991 -11.495 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.539 -4.005 -12.039 1.00 0.00 C ATOM 196 CD2 LEU A 16 -2.636 -2.629 -11.710 1.00 0.00 C ATOM 0 H LEU A 16 -3.658 -6.566 -10.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.698 -4.429 -11.839 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.137 -6.047 -12.085 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.717 -4.907 -13.283 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.976 -4.146 -10.416 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.041 -3.215 -11.561 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.079 -4.971 -11.829 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.560 -3.839 -13.116 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.076 -1.858 -11.181 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.656 -2.397 -12.775 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.656 -2.663 -11.327 1.00 0.00 H new ATOM 208 N CYS A 17 -5.349 -7.474 -12.064 1.00 0.00 N ATOM 209 CA CYS A 17 -6.231 -8.404 -12.748 1.00 0.00 C ATOM 210 C CYS A 17 -6.891 -9.279 -11.685 1.00 0.00 C ATOM 211 O CYS A 17 -6.294 -9.494 -10.633 1.00 0.00 O ATOM 212 CB CYS A 17 -5.430 -9.224 -13.773 1.00 0.00 C ATOM 213 SG CYS A 17 -6.384 -9.312 -15.311 1.00 0.00 S ATOM 0 H CYS A 17 -5.162 -7.733 -11.095 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.008 -7.883 -13.307 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.461 -8.760 -13.955 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.237 -10.226 -13.389 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.722 -10.000 -16.193 1.00 0.00 H new ATOM 219 N SER A 18 -8.103 -9.766 -11.943 1.00 0.00 N ATOM 220 CA SER A 18 -8.878 -10.562 -11.000 1.00 0.00 C ATOM 221 C SER A 18 -8.180 -11.910 -10.765 1.00 0.00 C ATOM 222 O SER A 18 -7.719 -12.526 -11.735 1.00 0.00 O ATOM 223 CB SER A 18 -10.297 -10.775 -11.563 1.00 0.00 C ATOM 224 OG SER A 18 -10.657 -9.851 -12.579 1.00 0.00 O ATOM 0 H SER A 18 -8.581 -9.614 -12.831 1.00 0.00 H new ATOM 0 HA SER A 18 -8.951 -10.041 -10.046 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.371 -11.786 -11.963 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.016 -10.701 -10.747 1.00 0.00 H new ATOM 0 HG SER A 18 -11.566 -10.045 -12.891 1.00 0.00 H new ATOM 230 N TRP A 19 -8.129 -12.414 -9.531 1.00 0.00 N ATOM 231 CA TRP A 19 -7.557 -13.716 -9.227 1.00 0.00 C ATOM 232 C TRP A 19 -8.211 -14.328 -7.988 1.00 0.00 C ATOM 233 O TRP A 19 -8.487 -13.636 -7.007 1.00 0.00 O ATOM 234 CB TRP A 19 -6.047 -13.569 -9.042 1.00 0.00 C ATOM 235 CG TRP A 19 -5.329 -14.845 -8.755 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.270 -15.917 -9.574 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.657 -15.236 -7.526 1.00 0.00 C ATOM 238 NE1 TRP A 19 -4.590 -16.940 -8.944 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.210 -16.582 -7.665 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.425 -14.595 -6.292 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.555 -17.257 -6.623 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.807 -15.276 -5.228 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.363 -16.598 -5.400 1.00 0.00 C ATOM 0 H TRP A 19 -8.487 -11.923 -8.712 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.749 -14.396 -10.057 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.625 -13.125 -9.944 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.860 -12.871 -8.226 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -5.690 -15.966 -10.568 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.393 -17.846 -9.369 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.726 -13.566 -6.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.204 -18.269 -6.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.673 -14.782 -4.277 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.871 -17.109 -4.586 1.00 0.00 H new ATOM 254 N THR A 20 -8.443 -15.636 -8.070 1.00 0.00 N ATOM 255 CA THR A 20 -9.071 -16.492 -7.073 1.00 0.00 C ATOM 256 C THR A 20 -8.046 -17.012 -6.068 1.00 0.00 C ATOM 257 O THR A 20 -6.924 -17.342 -6.460 1.00 0.00 O ATOM 258 CB THR A 20 -9.633 -17.718 -7.808 1.00 0.00 C ATOM 259 OG1 THR A 20 -8.599 -18.266 -8.629 1.00 0.00 O ATOM 260 CG2 THR A 20 -10.843 -17.361 -8.669 1.00 0.00 C ATOM 0 H THR A 20 -8.175 -16.163 -8.901 1.00 0.00 H new ATOM 0 HA THR A 20 -9.836 -15.920 -6.549 1.00 0.00 H new ATOM 0 HB THR A 20 -9.966 -18.446 -7.068 1.00 0.00 H new ATOM 0 HG1 THR A 20 -7.735 -18.169 -8.176 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.209 -18.256 -9.171 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.631 -16.951 -8.037 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.553 -16.620 -9.414 1.00 0.00 H new ATOM 268 N ALA A 21 -8.480 -17.266 -4.839 1.00 0.00 N ATOM 269 CA ALA A 21 -7.712 -17.963 -3.828 1.00 0.00 C ATOM 270 C ALA A 21 -7.638 -19.446 -4.213 1.00 0.00 C ATOM 271 O ALA A 21 -8.511 -19.951 -4.925 1.00 0.00 O ATOM 272 CB ALA A 21 -8.404 -17.732 -2.481 1.00 0.00 C ATOM 0 H ALA A 21 -9.404 -16.982 -4.514 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.688 -17.596 -3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.850 -18.245 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.434 -16.664 -2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.421 -18.123 -2.523 1.00 0.00 H new ATOM 278 N LYS A 22 -6.563 -20.129 -3.803 1.00 0.00 N ATOM 279 CA LYS A 22 -6.196 -21.485 -4.251 1.00 0.00 C ATOM 280 C LYS A 22 -5.680 -22.362 -3.098 1.00 0.00 C ATOM 281 O LYS A 22 -5.407 -23.547 -3.327 1.00 0.00 O ATOM 282 CB LYS A 22 -5.111 -21.434 -5.359 1.00 0.00 C ATOM 283 CG LYS A 22 -5.284 -20.465 -6.545 1.00 0.00 C ATOM 284 CD LYS A 22 -6.113 -20.968 -7.733 1.00 0.00 C ATOM 285 CE LYS A 22 -7.586 -21.167 -7.378 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.424 -21.627 -8.499 1.00 0.00 N ATOM 0 H LYS A 22 -5.901 -19.744 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.110 -21.929 -4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.163 -21.195 -4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.015 -22.439 -5.769 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.745 -19.550 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.293 -20.196 -6.912 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.034 -20.256 -8.554 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.698 -21.911 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.657 -21.891 -6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.987 -20.226 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.406 -21.737 -8.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.389 -20.928 -9.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.069 -22.541 -8.845 1.00 0.00 H new ATOM 300 N LYS A 23 -5.479 -21.791 -1.908 1.00 0.00 N ATOM 301 CA LYS A 23 -5.048 -22.425 -0.666 1.00 0.00 C ATOM 302 C LYS A 23 -5.736 -21.675 0.467 1.00 0.00 C ATOM 303 O LYS A 23 -6.130 -20.524 0.274 1.00 0.00 O ATOM 304 CB LYS A 23 -3.532 -22.272 -0.459 1.00 0.00 C ATOM 305 CG LYS A 23 -2.625 -23.059 -1.407 1.00 0.00 C ATOM 306 CD LYS A 23 -2.792 -24.570 -1.209 1.00 0.00 C ATOM 307 CE LYS A 23 -1.526 -25.357 -1.560 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.439 -25.130 -0.583 1.00 0.00 N ATOM 0 H LYS A 23 -5.627 -20.790 -1.781 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.295 -23.486 -0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.282 -21.215 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.297 -22.570 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.859 -22.797 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.585 -22.780 -1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.062 -24.768 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.617 -24.924 -1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.761 -26.421 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.185 -25.069 -2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.286 -25.867 -0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.012 -24.196 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.826 -25.167 0.382 1.00 0.00 H new ATOM 322 N ASP A 24 -5.764 -22.261 1.663 1.00 0.00 N ATOM 323 CA ASP A 24 -6.457 -21.711 2.829 1.00 0.00 C ATOM 324 C ASP A 24 -5.946 -20.334 3.252 1.00 0.00 C ATOM 325 O ASP A 24 -6.705 -19.541 3.805 1.00 0.00 O ATOM 326 CB ASP A 24 -6.327 -22.693 3.996 1.00 0.00 C ATOM 327 CG ASP A 24 -7.171 -22.281 5.205 1.00 0.00 C ATOM 328 OD1 ASP A 24 -8.398 -22.086 5.046 1.00 0.00 O ATOM 329 OD2 ASP A 24 -6.638 -22.226 6.341 1.00 0.00 O ATOM 0 H ASP A 24 -5.297 -23.148 1.853 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.501 -21.575 2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.631 -23.687 3.666 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.281 -22.762 4.294 1.00 0.00 H new ATOM 334 N ASN A 25 -4.675 -20.020 2.979 1.00 0.00 N ATOM 335 CA ASN A 25 -4.101 -18.721 3.325 1.00 0.00 C ATOM 336 C ASN A 25 -4.183 -17.700 2.191 1.00 0.00 C ATOM 337 O ASN A 25 -3.612 -16.626 2.350 1.00 0.00 O ATOM 338 CB ASN A 25 -2.641 -18.841 3.787 1.00 0.00 C ATOM 339 CG ASN A 25 -2.500 -19.560 5.106 1.00 0.00 C ATOM 340 OD1 ASN A 25 -2.326 -20.775 5.128 1.00 0.00 O ATOM 341 ND2 ASN A 25 -2.562 -18.833 6.210 1.00 0.00 N ATOM 0 H ASN A 25 -4.023 -20.654 2.517 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.714 -18.358 4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.067 -19.371 3.027 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.210 -17.844 3.875 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.464 -19.280 7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.708 -17.825 6.150 1.00 0.00 H new ATOM 348 N HIS A 26 -4.759 -18.000 1.022 1.00 0.00 N ATOM 349 CA HIS A 26 -4.726 -17.046 -0.089 1.00 0.00 C ATOM 350 C HIS A 26 -5.748 -15.924 0.101 1.00 0.00 C ATOM 351 O HIS A 26 -6.790 -16.102 0.730 1.00 0.00 O ATOM 352 CB HIS A 26 -4.949 -17.739 -1.439 1.00 0.00 C ATOM 353 CG HIS A 26 -3.776 -18.518 -1.973 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.720 -19.120 -3.210 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.592 -18.774 -1.335 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.554 -19.777 -3.295 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.833 -19.587 -2.181 1.00 0.00 N ATOM 0 H HIS A 26 -5.243 -18.876 0.823 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.729 -16.605 -0.092 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.798 -18.416 -1.344 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.225 -16.983 -2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.299 -18.415 -0.360 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.241 -20.373 -4.139 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.905 -19.965 -1.987 1.00 0.00 H new ATOM 365 N LEU A 27 -5.439 -14.772 -0.492 1.00 0.00 N ATOM 366 CA LEU A 27 -6.347 -13.655 -0.728 1.00 0.00 C ATOM 367 C LEU A 27 -7.015 -13.905 -2.086 1.00 0.00 C ATOM 368 O LEU A 27 -6.431 -14.577 -2.944 1.00 0.00 O ATOM 369 CB LEU A 27 -5.476 -12.379 -0.751 1.00 0.00 C ATOM 370 CG LEU A 27 -6.122 -10.993 -0.600 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.854 -10.566 -1.862 1.00 0.00 C ATOM 372 CD2 LEU A 27 -7.020 -10.869 0.637 1.00 0.00 C ATOM 0 H LEU A 27 -4.498 -14.585 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.120 -13.549 0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.738 -12.479 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.930 -12.379 -1.694 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.294 -10.301 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.295 -9.581 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.151 -10.525 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.641 -11.286 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.443 -9.865 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.826 -11.600 0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.430 -11.054 1.535 1.00 0.00 H new ATOM 384 N ASN A 28 -8.186 -13.317 -2.335 1.00 0.00 N ATOM 385 CA ASN A 28 -8.746 -13.189 -3.681 1.00 0.00 C ATOM 386 C ASN A 28 -9.242 -11.777 -3.928 1.00 0.00 C ATOM 387 O ASN A 28 -9.884 -11.187 -3.059 1.00 0.00 O ATOM 388 CB ASN A 28 -9.863 -14.199 -3.957 1.00 0.00 C ATOM 389 CG ASN A 28 -10.938 -14.382 -2.897 1.00 0.00 C ATOM 390 OD1 ASN A 28 -11.442 -15.491 -2.743 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.374 -13.361 -2.188 1.00 0.00 N ATOM 0 H ASN A 28 -8.775 -12.915 -1.606 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.935 -13.410 -4.375 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.355 -13.907 -4.885 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.399 -15.170 -4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.128 -13.493 -1.514 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.958 -12.438 -2.313 1.00 0.00 H new ATOM 398 N PHE A 29 -8.974 -11.263 -5.124 1.00 0.00 N ATOM 399 CA PHE A 29 -9.347 -9.921 -5.536 1.00 0.00 C ATOM 400 C PHE A 29 -9.907 -9.939 -6.944 1.00 0.00 C ATOM 401 O PHE A 29 -9.725 -10.886 -7.718 1.00 0.00 O ATOM 402 CB PHE A 29 -8.151 -8.952 -5.438 1.00 0.00 C ATOM 403 CG PHE A 29 -6.793 -9.459 -5.915 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.573 -9.794 -7.266 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.720 -9.561 -5.008 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.313 -10.261 -7.683 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.462 -10.020 -5.427 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.259 -10.386 -6.765 1.00 0.00 C ATOM 0 H PHE A 29 -8.479 -11.783 -5.849 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.120 -9.562 -4.857 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.396 -8.057 -6.010 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.049 -8.647 -4.396 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.374 -9.692 -7.983 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.868 -9.282 -3.975 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.156 -10.525 -8.718 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.650 -10.091 -4.719 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.299 -10.761 -7.087 1.00 0.00 H new ATOM 418 N SER A 30 -10.542 -8.833 -7.277 1.00 0.00 N ATOM 419 CA SER A 30 -10.854 -8.392 -8.604 1.00 0.00 C ATOM 420 C SER A 30 -9.764 -7.448 -9.132 1.00 0.00 C ATOM 421 O SER A 30 -8.874 -6.985 -8.420 1.00 0.00 O ATOM 422 CB SER A 30 -12.203 -7.701 -8.514 1.00 0.00 C ATOM 423 OG SER A 30 -13.221 -8.679 -8.398 1.00 0.00 O ATOM 0 H SER A 30 -10.873 -8.178 -6.569 1.00 0.00 H new ATOM 0 HA SER A 30 -10.897 -9.225 -9.306 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.225 -7.032 -7.654 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.371 -7.088 -9.399 1.00 0.00 H new ATOM 0 HG SER A 30 -14.094 -8.237 -8.338 1.00 0.00 H new ATOM 429 N LYS A 31 -9.831 -7.145 -10.426 1.00 0.00 N ATOM 430 CA LYS A 31 -9.023 -6.106 -11.050 1.00 0.00 C ATOM 431 C LYS A 31 -9.410 -4.769 -10.442 1.00 0.00 C ATOM 432 O LYS A 31 -10.590 -4.524 -10.197 1.00 0.00 O ATOM 433 CB LYS A 31 -9.280 -6.162 -12.562 1.00 0.00 C ATOM 434 CG LYS A 31 -8.281 -5.321 -13.361 1.00 0.00 C ATOM 435 CD LYS A 31 -8.274 -5.671 -14.857 1.00 0.00 C ATOM 436 CE LYS A 31 -7.043 -5.043 -15.527 1.00 0.00 C ATOM 437 NZ LYS A 31 -6.337 -5.978 -16.428 1.00 0.00 N ATOM 0 H LYS A 31 -10.456 -7.621 -11.077 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.956 -6.249 -10.879 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.227 -7.198 -12.898 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.291 -5.811 -12.768 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.523 -4.265 -13.240 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.281 -5.468 -12.953 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.259 -6.753 -14.988 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.185 -5.305 -15.331 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.353 -4.165 -16.094 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.353 -4.698 -14.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.341 -5.691 -16.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.387 -6.941 -16.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.785 -5.961 -17.366 1.00 0.00 H new ATOM 451 N HIS A 32 -8.409 -3.917 -10.253 1.00 0.00 N ATOM 452 CA HIS A 32 -8.454 -2.604 -9.643 1.00 0.00 C ATOM 453 C HIS A 32 -8.709 -2.597 -8.136 1.00 0.00 C ATOM 454 O HIS A 32 -8.706 -1.500 -7.574 1.00 0.00 O ATOM 455 CB HIS A 32 -9.424 -1.643 -10.351 1.00 0.00 C ATOM 456 CG HIS A 32 -9.238 -1.529 -11.834 1.00 0.00 C ATOM 457 ND1 HIS A 32 -8.162 -0.997 -12.512 1.00 0.00 N ATOM 458 CD2 HIS A 32 -10.174 -1.903 -12.748 1.00 0.00 C ATOM 459 CE1 HIS A 32 -8.436 -1.099 -13.824 1.00 0.00 C ATOM 460 NE2 HIS A 32 -9.664 -1.611 -14.016 1.00 0.00 N ATOM 0 H HIS A 32 -7.463 -4.154 -10.551 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.437 -2.236 -9.782 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.445 -1.971 -10.153 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.316 -0.652 -9.910 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.136 -2.345 -12.533 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.761 -0.809 -14.616 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.131 -1.757 -14.911 1.00 0.00 H new ATOM 468 N ASP A 33 -8.889 -3.744 -7.476 1.00 0.00 N ATOM 469 CA ASP A 33 -9.129 -3.774 -6.032 1.00 0.00 C ATOM 470 C ASP A 33 -7.942 -3.179 -5.290 1.00 0.00 C ATOM 471 O ASP A 33 -6.805 -3.259 -5.758 1.00 0.00 O ATOM 472 CB ASP A 33 -9.338 -5.209 -5.532 1.00 0.00 C ATOM 473 CG ASP A 33 -10.771 -5.709 -5.638 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.680 -4.915 -5.973 1.00 0.00 O ATOM 475 OD2 ASP A 33 -10.978 -6.904 -5.347 1.00 0.00 O ATOM 0 H ASP A 33 -8.873 -4.663 -7.919 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.029 -3.190 -5.840 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.690 -5.877 -6.100 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.022 -5.268 -4.491 1.00 0.00 H new ATOM 480 N ILE A 34 -8.188 -2.615 -4.109 1.00 0.00 N ATOM 481 CA ILE A 34 -7.177 -1.946 -3.308 1.00 0.00 C ATOM 482 C ILE A 34 -6.965 -2.784 -2.070 1.00 0.00 C ATOM 483 O ILE A 34 -7.824 -2.826 -1.189 1.00 0.00 O ATOM 484 CB ILE A 34 -7.610 -0.497 -2.993 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.628 0.362 -4.279 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.737 0.127 -1.880 1.00 0.00 C ATOM 487 CD1 ILE A 34 -6.249 0.877 -4.670 1.00 0.00 C ATOM 0 H ILE A 34 -9.113 -2.613 -3.679 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.231 -1.858 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.629 -0.523 -2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.035 -0.230 -5.099 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.299 1.209 -4.134 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.070 1.146 -1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.829 -0.466 -0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.695 0.141 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.327 1.472 -5.580 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.850 1.494 -3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.582 0.033 -4.845 1.00 0.00 H new ATOM 499 N ILE A 35 -5.818 -3.453 -2.018 1.00 0.00 N ATOM 500 CA ILE A 35 -5.545 -4.417 -0.978 1.00 0.00 C ATOM 501 C ILE A 35 -4.499 -3.773 -0.086 1.00 0.00 C ATOM 502 O ILE A 35 -3.483 -3.252 -0.559 1.00 0.00 O ATOM 503 CB ILE A 35 -5.145 -5.759 -1.615 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.158 -6.217 -2.682 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.896 -6.865 -0.581 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.646 -6.106 -4.111 1.00 0.00 C ATOM 0 H ILE A 35 -5.062 -3.338 -2.693 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.407 -4.666 -0.358 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.193 -5.575 -2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.434 -7.253 -2.485 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.066 -5.622 -2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.618 -7.786 -1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.089 -6.563 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.804 -7.032 -0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.417 -6.447 -4.801 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.398 -5.067 -4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.756 -6.724 -4.228 1.00 0.00 H new ATOM 518 N THR A 36 -4.810 -3.760 1.200 1.00 0.00 N ATOM 519 CA THR A 36 -3.967 -3.292 2.277 1.00 0.00 C ATOM 520 C THR A 36 -2.848 -4.318 2.392 1.00 0.00 C ATOM 521 O THR A 36 -3.103 -5.437 2.830 1.00 0.00 O ATOM 522 CB THR A 36 -4.847 -3.222 3.533 1.00 0.00 C ATOM 523 OG1 THR A 36 -6.020 -2.467 3.266 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.110 -2.624 4.725 1.00 0.00 C ATOM 0 H THR A 36 -5.713 -4.097 1.535 1.00 0.00 H new ATOM 0 HA THR A 36 -3.530 -2.305 2.123 1.00 0.00 H new ATOM 0 HB THR A 36 -5.116 -4.246 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.576 -2.430 4.072 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.776 -2.597 5.588 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.239 -3.236 4.958 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.788 -1.611 4.483 1.00 0.00 H new ATOM 532 N VAL A 37 -1.660 -4.021 1.890 1.00 0.00 N ATOM 533 CA VAL A 37 -0.490 -4.873 2.002 1.00 0.00 C ATOM 534 C VAL A 37 -0.070 -4.901 3.472 1.00 0.00 C ATOM 535 O VAL A 37 -0.251 -3.912 4.180 1.00 0.00 O ATOM 536 CB VAL A 37 0.635 -4.335 1.107 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.879 -5.238 1.154 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.179 -4.273 -0.360 1.00 0.00 C ATOM 0 H VAL A 37 -1.480 -3.157 1.380 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.712 -5.887 1.670 1.00 0.00 H new ATOM 0 HB VAL A 37 0.879 -3.342 1.484 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.653 -4.824 0.508 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.251 -5.292 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.616 -6.238 0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.991 -3.889 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.093 -5.273 -0.699 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.685 -3.613 -0.445 1.00 0.00 H new ATOM 548 N LEU A 38 0.480 -6.024 3.941 1.00 0.00 N ATOM 549 CA LEU A 38 0.834 -6.194 5.348 1.00 0.00 C ATOM 550 C LEU A 38 2.127 -6.990 5.553 1.00 0.00 C ATOM 551 O LEU A 38 2.714 -6.911 6.631 1.00 0.00 O ATOM 552 CB LEU A 38 -0.298 -6.946 6.065 1.00 0.00 C ATOM 553 CG LEU A 38 -1.705 -6.322 6.014 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.705 -7.424 6.361 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.851 -5.128 6.967 1.00 0.00 C ATOM 0 H LEU A 38 0.690 -6.835 3.359 1.00 0.00 H new ATOM 0 HA LEU A 38 0.985 -5.194 5.754 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.358 -7.948 5.641 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.017 -7.059 7.112 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.891 -5.927 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.717 -7.019 6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.620 -8.234 5.636 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.493 -7.807 7.359 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.861 -4.725 6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.665 -5.454 7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.131 -4.356 6.696 1.00 0.00 H new ATOM 567 N GLU A 39 2.562 -7.821 4.600 1.00 0.00 N ATOM 568 CA GLU A 39 3.713 -8.712 4.788 1.00 0.00 C ATOM 569 C GLU A 39 4.253 -9.092 3.405 1.00 0.00 C ATOM 570 O GLU A 39 3.480 -9.074 2.442 1.00 0.00 O ATOM 571 CB GLU A 39 3.251 -9.943 5.597 1.00 0.00 C ATOM 572 CG GLU A 39 4.290 -10.489 6.579 1.00 0.00 C ATOM 573 CD GLU A 39 3.665 -10.877 7.920 1.00 0.00 C ATOM 574 OE1 GLU A 39 2.746 -11.741 7.956 1.00 0.00 O ATOM 575 OE2 GLU A 39 4.038 -10.270 8.944 1.00 0.00 O ATOM 0 H GLU A 39 2.128 -7.895 3.680 1.00 0.00 H new ATOM 0 HA GLU A 39 4.517 -8.230 5.345 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.350 -9.679 6.151 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.976 -10.736 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.779 -11.360 6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.063 -9.738 6.743 1.00 0.00 H new ATOM 582 N GLN A 40 5.552 -9.373 3.264 1.00 0.00 N ATOM 583 CA GLN A 40 6.201 -9.577 1.971 1.00 0.00 C ATOM 584 C GLN A 40 7.255 -10.695 2.021 1.00 0.00 C ATOM 585 O GLN A 40 8.383 -10.478 2.480 1.00 0.00 O ATOM 586 CB GLN A 40 6.810 -8.261 1.468 1.00 0.00 C ATOM 587 CG GLN A 40 5.800 -7.118 1.281 1.00 0.00 C ATOM 588 CD GLN A 40 6.354 -5.971 0.437 1.00 0.00 C ATOM 589 OE1 GLN A 40 7.528 -5.927 0.059 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.506 -5.026 0.078 1.00 0.00 N ATOM 0 H GLN A 40 6.188 -9.466 4.056 1.00 0.00 H new ATOM 0 HA GLN A 40 5.436 -9.900 1.264 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.577 -7.939 2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.308 -8.447 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.899 -7.509 0.808 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.506 -6.735 2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.536 -5.065 0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.820 -4.257 -0.513 1.00 0.00 H new ATOM 599 N GLN A 41 6.902 -11.875 1.506 1.00 0.00 N ATOM 600 CA GLN A 41 7.821 -12.957 1.150 1.00 0.00 C ATOM 601 C GLN A 41 8.575 -12.582 -0.140 1.00 0.00 C ATOM 602 O GLN A 41 8.531 -11.434 -0.582 1.00 0.00 O ATOM 603 CB GLN A 41 7.024 -14.267 0.987 1.00 0.00 C ATOM 604 CG GLN A 41 6.339 -14.728 2.284 1.00 0.00 C ATOM 605 CD GLN A 41 7.259 -15.524 3.200 1.00 0.00 C ATOM 606 OE1 GLN A 41 7.993 -16.403 2.750 1.00 0.00 O ATOM 607 NE2 GLN A 41 7.225 -15.296 4.500 1.00 0.00 N ATOM 0 H GLN A 41 5.928 -12.112 1.318 1.00 0.00 H new ATOM 0 HA GLN A 41 8.559 -13.107 1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.268 -14.130 0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.696 -15.052 0.640 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.969 -13.855 2.822 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.472 -15.338 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.617 -14.568 4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.807 -15.848 5.130 1.00 0.00 H new ATOM 616 N GLU A 42 9.254 -13.549 -0.770 1.00 0.00 N ATOM 617 CA GLU A 42 10.136 -13.340 -1.921 1.00 0.00 C ATOM 618 C GLU A 42 9.457 -12.686 -3.134 1.00 0.00 C ATOM 619 O GLU A 42 10.126 -12.153 -4.023 1.00 0.00 O ATOM 620 CB GLU A 42 10.727 -14.700 -2.340 1.00 0.00 C ATOM 621 CG GLU A 42 9.707 -15.695 -2.935 1.00 0.00 C ATOM 622 CD GLU A 42 9.341 -16.876 -2.048 1.00 0.00 C ATOM 623 OE1 GLU A 42 9.081 -16.640 -0.845 1.00 0.00 O ATOM 624 OE2 GLU A 42 9.203 -17.993 -2.599 1.00 0.00 O ATOM 0 H GLU A 42 9.202 -14.526 -0.483 1.00 0.00 H new ATOM 0 HA GLU A 42 10.907 -12.640 -1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.515 -14.527 -3.073 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.196 -15.160 -1.470 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.795 -15.150 -3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.107 -16.079 -3.873 1.00 0.00 H new ATOM 631 N ASN A 43 8.132 -12.803 -3.198 1.00 0.00 N ATOM 632 CA ASN A 43 7.289 -12.500 -4.347 1.00 0.00 C ATOM 633 C ASN A 43 5.819 -12.587 -3.980 1.00 0.00 C ATOM 634 O ASN A 43 4.993 -11.993 -4.670 1.00 0.00 O ATOM 635 CB ASN A 43 7.521 -13.509 -5.490 1.00 0.00 C ATOM 636 CG ASN A 43 8.307 -12.898 -6.634 1.00 0.00 C ATOM 637 OD1 ASN A 43 8.090 -11.747 -7.012 1.00 0.00 O ATOM 638 ND2 ASN A 43 9.213 -13.659 -7.211 1.00 0.00 N ATOM 0 H ASN A 43 7.588 -13.132 -2.400 1.00 0.00 H new ATOM 0 HA ASN A 43 7.552 -11.491 -4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.056 -14.377 -5.105 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.560 -13.866 -5.860 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.758 -13.298 -7.994 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.370 -14.609 -6.875 1.00 0.00 H new ATOM 645 N TRP A 44 5.468 -13.376 -2.967 1.00 0.00 N ATOM 646 CA TRP A 44 4.122 -13.437 -2.436 1.00 0.00 C ATOM 647 C TRP A 44 4.012 -12.367 -1.369 1.00 0.00 C ATOM 648 O TRP A 44 4.928 -12.251 -0.560 1.00 0.00 O ATOM 649 CB TRP A 44 3.857 -14.835 -1.880 1.00 0.00 C ATOM 650 CG TRP A 44 3.662 -15.829 -2.995 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.609 -16.306 -3.839 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.398 -16.342 -3.501 1.00 0.00 C ATOM 653 NE1 TRP A 44 4.008 -17.015 -4.866 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.637 -17.062 -4.706 1.00 0.00 C ATOM 655 CE3 TRP A 44 1.063 -16.231 -3.074 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.586 -17.617 -5.455 1.00 0.00 C ATOM 657 CZ3 TRP A 44 0.003 -16.785 -3.807 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.260 -17.467 -5.008 1.00 0.00 C ATOM 0 H TRP A 44 6.123 -13.996 -2.491 1.00 0.00 H new ATOM 0 HA TRP A 44 3.372 -13.254 -3.206 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.692 -15.146 -1.253 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.971 -14.816 -1.245 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.673 -16.156 -3.728 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.513 -17.447 -5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.848 -15.704 -2.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.794 -18.155 -6.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.011 -16.687 -3.448 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.556 -17.874 -5.586 1.00 0.00 H new ATOM 669 N TRP A 45 2.935 -11.585 -1.368 1.00 0.00 N ATOM 670 CA TRP A 45 2.645 -10.574 -0.361 1.00 0.00 C ATOM 671 C TRP A 45 1.373 -10.974 0.341 1.00 0.00 C ATOM 672 O TRP A 45 0.495 -11.582 -0.266 1.00 0.00 O ATOM 673 CB TRP A 45 2.480 -9.189 -0.991 1.00 0.00 C ATOM 674 CG TRP A 45 3.728 -8.567 -1.523 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.958 -9.124 -1.494 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.883 -7.277 -2.175 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.865 -8.291 -2.116 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.256 -7.123 -2.516 1.00 0.00 C ATOM 679 CE3 TRP A 45 3.002 -6.243 -2.560 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.727 -6.013 -3.220 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.466 -5.134 -3.293 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.827 -5.027 -3.636 1.00 0.00 C ATOM 0 H TRP A 45 2.219 -11.641 -2.092 1.00 0.00 H new ATOM 0 HA TRP A 45 3.476 -10.514 0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.758 -9.264 -1.804 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.052 -8.519 -0.245 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.196 -10.079 -1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.851 -8.510 -2.260 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.958 -6.304 -2.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.780 -5.917 -3.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.774 -4.361 -3.594 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.175 -4.187 -4.218 1.00 0.00 H new ATOM 693 N PHE A 46 1.293 -10.648 1.618 1.00 0.00 N ATOM 694 CA PHE A 46 0.096 -10.797 2.400 1.00 0.00 C ATOM 695 C PHE A 46 -0.599 -9.452 2.357 1.00 0.00 C ATOM 696 O PHE A 46 0.056 -8.402 2.415 1.00 0.00 O ATOM 697 CB PHE A 46 0.479 -11.162 3.828 1.00 0.00 C ATOM 698 CG PHE A 46 -0.614 -11.741 4.692 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.088 -13.038 4.433 1.00 0.00 C ATOM 700 CD2 PHE A 46 -1.056 -11.053 5.834 1.00 0.00 C ATOM 701 CE1 PHE A 46 -1.988 -13.657 5.314 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.964 -11.667 6.708 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.421 -12.972 6.459 1.00 0.00 C ATOM 0 H PHE A 46 2.078 -10.265 2.144 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.557 -11.582 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.299 -11.880 3.788 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.863 -10.267 4.318 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.757 -13.563 3.549 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.698 -10.055 6.038 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.345 -14.656 5.111 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.315 -11.133 7.579 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.104 -13.447 7.148 1.00 0.00 H new ATOM 713 N GLY A 47 -1.919 -9.462 2.302 1.00 0.00 N ATOM 714 CA GLY A 47 -2.683 -8.243 2.391 1.00 0.00 C ATOM 715 C GLY A 47 -4.155 -8.546 2.556 1.00 0.00 C ATOM 716 O GLY A 47 -4.549 -9.710 2.595 1.00 0.00 O ATOM 0 H GLY A 47 -2.480 -10.307 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.332 -7.649 3.235 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.528 -7.644 1.493 1.00 0.00 H new ATOM 720 N GLU A 48 -4.948 -7.492 2.693 1.00 0.00 N ATOM 721 CA GLU A 48 -6.306 -7.519 3.196 1.00 0.00 C ATOM 722 C GLU A 48 -7.226 -6.713 2.283 1.00 0.00 C ATOM 723 O GLU A 48 -6.964 -5.536 2.023 1.00 0.00 O ATOM 724 CB GLU A 48 -6.278 -6.986 4.630 1.00 0.00 C ATOM 725 CG GLU A 48 -7.657 -6.951 5.278 1.00 0.00 C ATOM 726 CD GLU A 48 -7.597 -6.277 6.653 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.054 -6.855 7.621 1.00 0.00 O ATOM 728 OE2 GLU A 48 -8.098 -5.130 6.767 1.00 0.00 O ATOM 0 H GLU A 48 -4.643 -6.551 2.443 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.706 -8.533 3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.616 -7.609 5.231 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.857 -5.981 4.630 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.352 -6.412 4.634 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.040 -7.966 5.382 1.00 0.00 H new ATOM 735 N VAL A 49 -8.253 -7.364 1.736 1.00 0.00 N ATOM 736 CA VAL A 49 -9.325 -6.726 0.959 1.00 0.00 C ATOM 737 C VAL A 49 -10.613 -7.530 1.128 1.00 0.00 C ATOM 738 O VAL A 49 -10.537 -8.714 1.463 1.00 0.00 O ATOM 739 CB VAL A 49 -8.903 -6.515 -0.506 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.746 -7.825 -1.268 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.793 -5.551 -1.294 1.00 0.00 C ATOM 0 H VAL A 49 -8.369 -8.374 1.821 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.520 -5.723 1.340 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.926 -6.039 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.447 -7.615 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.983 -8.437 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.695 -8.362 -1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.420 -5.464 -2.315 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.814 -5.931 -1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.779 -4.571 -0.818 1.00 0.00 H new ATOM 751 N HIS A 50 -11.789 -6.925 0.920 1.00 0.00 N ATOM 752 CA HIS A 50 -13.087 -7.586 1.077 1.00 0.00 C ATOM 753 C HIS A 50 -13.147 -8.353 2.407 1.00 0.00 C ATOM 754 O HIS A 50 -13.513 -9.529 2.438 1.00 0.00 O ATOM 755 CB HIS A 50 -13.400 -8.450 -0.165 1.00 0.00 C ATOM 756 CG HIS A 50 -13.775 -7.633 -1.372 1.00 0.00 C ATOM 757 ND1 HIS A 50 -14.907 -6.859 -1.468 1.00 0.00 N ATOM 758 CD2 HIS A 50 -13.113 -7.559 -2.570 1.00 0.00 C ATOM 759 CE1 HIS A 50 -14.917 -6.305 -2.687 1.00 0.00 C ATOM 760 NE2 HIS A 50 -13.853 -6.705 -3.399 1.00 0.00 N ATOM 0 H HIS A 50 -11.865 -5.949 0.634 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.879 -6.839 1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.530 -9.062 -0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.215 -9.134 0.071 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -12.194 -8.064 -2.827 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -15.678 -5.629 -3.048 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.626 -6.439 -4.357 1.00 0.00 H new ATOM 768 N GLY A 51 -12.709 -7.698 3.487 1.00 0.00 N ATOM 769 CA GLY A 51 -12.736 -8.208 4.852 1.00 0.00 C ATOM 770 C GLY A 51 -12.032 -9.553 5.041 1.00 0.00 C ATOM 771 O GLY A 51 -12.367 -10.297 5.967 1.00 0.00 O ATOM 0 H GLY A 51 -12.311 -6.761 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.272 -7.474 5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.774 -8.308 5.169 1.00 0.00 H new ATOM 775 N GLY A 52 -11.048 -9.883 4.202 1.00 0.00 N ATOM 776 CA GLY A 52 -10.213 -11.059 4.357 1.00 0.00 C ATOM 777 C GLY A 52 -8.767 -10.688 4.087 1.00 0.00 C ATOM 778 O GLY A 52 -8.479 -9.888 3.202 1.00 0.00 O ATOM 0 H GLY A 52 -10.811 -9.324 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.315 -11.461 5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.534 -11.840 3.668 1.00 0.00 H new ATOM 782 N ARG A 53 -7.865 -11.254 4.881 1.00 0.00 N ATOM 783 CA ARG A 53 -6.416 -11.258 4.718 1.00 0.00 C ATOM 784 C ARG A 53 -5.988 -12.532 4.005 1.00 0.00 C ATOM 785 O ARG A 53 -6.551 -13.595 4.275 1.00 0.00 O ATOM 786 CB ARG A 53 -5.739 -11.256 6.097 1.00 0.00 C ATOM 787 CG ARG A 53 -5.418 -9.870 6.637 1.00 0.00 C ATOM 788 CD ARG A 53 -4.886 -9.961 8.070 1.00 0.00 C ATOM 789 NE ARG A 53 -5.977 -9.843 9.039 1.00 0.00 N ATOM 790 CZ ARG A 53 -5.961 -10.224 10.316 1.00 0.00 C ATOM 791 NH1 ARG A 53 -4.876 -10.763 10.868 1.00 0.00 N ATOM 792 NH2 ARG A 53 -7.056 -10.044 11.043 1.00 0.00 N ATOM 0 H ARG A 53 -8.150 -11.761 5.719 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.128 -10.376 4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.388 -11.768 6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.816 -11.832 6.036 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.678 -9.387 5.998 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.313 -9.248 6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.370 -10.910 8.211 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.154 -9.172 8.242 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.843 -9.424 8.700 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -4.031 -10.893 10.311 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -4.889 -11.046 11.848 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.884 -9.623 10.622 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.070 -10.327 12.023 1.00 0.00 H new ATOM 806 N GLY A 54 -4.915 -12.480 3.224 1.00 0.00 N ATOM 807 CA GLY A 54 -4.287 -13.670 2.685 1.00 0.00 C ATOM 808 C GLY A 54 -3.071 -13.330 1.834 1.00 0.00 C ATOM 809 O GLY A 54 -2.796 -12.162 1.553 1.00 0.00 O ATOM 0 H GLY A 54 -4.460 -11.610 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.987 -14.325 3.503 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.009 -14.222 2.083 1.00 0.00 H new ATOM 813 N TRP A 55 -2.343 -14.363 1.418 1.00 0.00 N ATOM 814 CA TRP A 55 -1.201 -14.291 0.524 1.00 0.00 C ATOM 815 C TRP A 55 -1.654 -14.191 -0.924 1.00 0.00 C ATOM 816 O TRP A 55 -2.673 -14.771 -1.310 1.00 0.00 O ATOM 817 CB TRP A 55 -0.323 -15.533 0.714 1.00 0.00 C ATOM 818 CG TRP A 55 0.433 -15.504 1.993 1.00 0.00 C ATOM 819 CD1 TRP A 55 0.142 -16.197 3.112 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.577 -14.673 2.322 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.972 -15.806 4.140 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.878 -14.854 3.706 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.366 -13.753 1.599 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.886 -14.117 4.343 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.385 -13.047 2.221 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.646 -13.199 3.596 1.00 0.00 C ATOM 0 H TRP A 55 -2.547 -15.318 1.712 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.625 -13.397 0.763 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.949 -16.425 0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.378 -15.609 -0.117 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.629 -16.949 3.191 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.925 -16.169 5.092 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.174 -13.597 0.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.077 -14.253 5.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.990 -12.367 1.639 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.421 -12.617 4.072 1.00 0.00 H new ATOM 837 N PHE A 56 -0.856 -13.520 -1.749 1.00 0.00 N ATOM 838 CA PHE A 56 -1.091 -13.450 -3.188 1.00 0.00 C ATOM 839 C PHE A 56 0.227 -13.183 -3.912 1.00 0.00 C ATOM 840 O PHE A 56 1.143 -12.622 -3.308 1.00 0.00 O ATOM 841 CB PHE A 56 -2.130 -12.363 -3.498 1.00 0.00 C ATOM 842 CG PHE A 56 -1.778 -10.981 -2.989 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.989 -10.121 -3.771 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.242 -10.554 -1.732 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.663 -8.840 -3.296 1.00 0.00 C ATOM 846 CE2 PHE A 56 -1.938 -9.263 -1.273 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.148 -8.402 -2.052 1.00 0.00 C ATOM 0 H PHE A 56 -0.029 -13.010 -1.440 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.487 -14.402 -3.541 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.270 -12.312 -4.578 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.086 -12.661 -3.067 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.633 -10.445 -4.738 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.832 -11.220 -1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.037 -8.189 -3.889 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.313 -8.930 -0.317 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.915 -7.409 -1.697 1.00 0.00 H new ATOM 857 N PRO A 57 0.367 -13.549 -5.197 1.00 0.00 N ATOM 858 CA PRO A 57 1.546 -13.196 -5.962 1.00 0.00 C ATOM 859 C PRO A 57 1.534 -11.687 -6.206 1.00 0.00 C ATOM 860 O PRO A 57 0.644 -11.171 -6.887 1.00 0.00 O ATOM 861 CB PRO A 57 1.479 -13.987 -7.271 1.00 0.00 C ATOM 862 CG PRO A 57 0.110 -14.665 -7.283 1.00 0.00 C ATOM 863 CD PRO A 57 -0.629 -14.173 -6.050 1.00 0.00 C ATOM 0 HA PRO A 57 2.472 -13.439 -5.441 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.596 -13.328 -8.131 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.280 -14.724 -7.323 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.439 -14.413 -8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.215 -15.750 -7.265 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.408 -13.461 -6.322 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.119 -15.000 -5.535 1.00 0.00 H new ATOM 871 N LYS A 58 2.530 -10.965 -5.687 1.00 0.00 N ATOM 872 CA LYS A 58 2.663 -9.529 -5.908 1.00 0.00 C ATOM 873 C LYS A 58 2.703 -9.167 -7.389 1.00 0.00 C ATOM 874 O LYS A 58 2.450 -8.015 -7.734 1.00 0.00 O ATOM 875 CB LYS A 58 3.928 -8.987 -5.224 1.00 0.00 C ATOM 876 CG LYS A 58 5.145 -8.944 -6.171 1.00 0.00 C ATOM 877 CD LYS A 58 6.405 -8.547 -5.461 1.00 0.00 C ATOM 878 CE LYS A 58 7.457 -8.110 -6.456 1.00 0.00 C ATOM 879 NZ LYS A 58 7.331 -6.685 -6.852 1.00 0.00 N ATOM 0 H LYS A 58 3.265 -11.362 -5.102 1.00 0.00 H new ATOM 0 HA LYS A 58 1.777 -9.068 -5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.731 -7.984 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.165 -9.610 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.282 -9.924 -6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.949 -8.240 -6.979 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.196 -7.736 -4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.778 -9.386 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.445 -8.275 -6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.388 -8.735 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.079 -6.447 -7.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.401 -6.527 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.425 -6.081 -6.010 1.00 0.00 H new ATOM 893 N SER A 59 3.106 -10.091 -8.262 1.00 0.00 N ATOM 894 CA SER A 59 3.261 -9.793 -9.671 1.00 0.00 C ATOM 895 C SER A 59 1.913 -9.354 -10.271 1.00 0.00 C ATOM 896 O SER A 59 1.874 -8.712 -11.318 1.00 0.00 O ATOM 897 CB SER A 59 3.821 -11.037 -10.371 1.00 0.00 C ATOM 898 OG SER A 59 3.081 -12.175 -9.965 1.00 0.00 O ATOM 0 H SER A 59 3.330 -11.053 -8.009 1.00 0.00 H new ATOM 0 HA SER A 59 3.958 -8.967 -9.814 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.762 -10.917 -11.453 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.874 -11.166 -10.122 1.00 0.00 H new ATOM 0 HG SER A 59 3.435 -12.972 -10.412 1.00 0.00 H new ATOM 904 N TYR A 60 0.799 -9.680 -9.606 1.00 0.00 N ATOM 905 CA TYR A 60 -0.549 -9.378 -10.047 1.00 0.00 C ATOM 906 C TYR A 60 -0.956 -7.948 -9.697 1.00 0.00 C ATOM 907 O TYR A 60 -2.066 -7.558 -10.066 1.00 0.00 O ATOM 908 CB TYR A 60 -1.538 -10.367 -9.398 1.00 0.00 C ATOM 909 CG TYR A 60 -1.536 -11.767 -9.984 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.331 -12.466 -10.178 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.752 -12.390 -10.321 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.313 -13.738 -10.751 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.749 -13.673 -10.894 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.529 -14.343 -11.130 1.00 0.00 C ATOM 915 OH TYR A 60 -1.555 -15.588 -11.666 1.00 0.00 O ATOM 0 H TYR A 60 0.822 -10.178 -8.716 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.574 -9.476 -11.132 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.311 -10.436 -8.334 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.544 -9.957 -9.483 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.600 -12.009 -9.877 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.688 -11.882 -10.139 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.623 -14.254 -10.903 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.683 -14.148 -11.155 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.481 -15.840 -11.864 1.00 0.00 H new ATOM 925 N VAL A 61 -0.129 -7.189 -8.976 1.00 0.00 N ATOM 926 CA VAL A 61 -0.507 -5.940 -8.332 1.00 0.00 C ATOM 927 C VAL A 61 0.627 -4.926 -8.526 1.00 0.00 C ATOM 928 O VAL A 61 1.732 -5.291 -8.942 1.00 0.00 O ATOM 929 CB VAL A 61 -0.837 -6.200 -6.831 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.618 -7.516 -6.602 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.387 -6.228 -5.892 1.00 0.00 C ATOM 0 H VAL A 61 0.848 -7.437 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.408 -5.524 -8.783 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.452 -5.337 -6.577 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.818 -7.640 -5.538 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.562 -7.478 -7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.026 -8.358 -6.961 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.057 -6.415 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.067 -7.020 -6.204 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.902 -5.269 -5.937 1.00 0.00 H new ATOM 941 N LYS A 62 0.401 -3.669 -8.139 1.00 0.00 N ATOM 942 CA LYS A 62 1.479 -2.699 -7.949 1.00 0.00 C ATOM 943 C LYS A 62 1.265 -1.934 -6.660 1.00 0.00 C ATOM 944 O LYS A 62 0.117 -1.671 -6.296 1.00 0.00 O ATOM 945 CB LYS A 62 1.573 -1.730 -9.134 1.00 0.00 C ATOM 946 CG LYS A 62 0.252 -1.001 -9.425 1.00 0.00 C ATOM 947 CD LYS A 62 0.431 0.072 -10.498 1.00 0.00 C ATOM 948 CE LYS A 62 0.838 1.415 -9.869 1.00 0.00 C ATOM 949 NZ LYS A 62 -0.251 2.415 -9.933 1.00 0.00 N ATOM 0 H LYS A 62 -0.530 -3.297 -7.950 1.00 0.00 H new ATOM 0 HA LYS A 62 2.421 -3.245 -7.890 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.350 -0.993 -8.932 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.880 -2.281 -10.023 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.499 -1.721 -9.750 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.122 -0.543 -8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 62 1.191 -0.245 -11.212 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.498 0.193 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.122 1.256 -8.829 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.717 1.804 -10.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 0.068 3.304 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -0.506 2.588 -10.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -1.082 2.057 -9.420 1.00 0.00 H new ATOM 963 N ILE A 63 2.351 -1.501 -6.028 1.00 0.00 N ATOM 964 CA ILE A 63 2.308 -0.561 -4.916 1.00 0.00 C ATOM 965 C ILE A 63 1.721 0.752 -5.427 1.00 0.00 C ATOM 966 O ILE A 63 1.813 1.091 -6.614 1.00 0.00 O ATOM 967 CB ILE A 63 3.732 -0.410 -4.319 1.00 0.00 C ATOM 968 CG1 ILE A 63 3.993 -1.611 -3.395 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.025 0.945 -3.646 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.223 -1.524 -2.476 1.00 0.00 C ATOM 0 H ILE A 63 3.295 -1.797 -6.277 1.00 0.00 H new ATOM 0 HA ILE A 63 1.670 -0.915 -4.107 1.00 0.00 H new ATOM 0 HB ILE A 63 4.440 -0.411 -5.148 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.112 -1.757 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.095 -2.501 -4.016 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.045 0.948 -3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.910 1.746 -4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.327 1.101 -2.823 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.294 -2.432 -1.877 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.123 -1.417 -3.082 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.125 -0.661 -1.817 1.00 0.00 H new ATOM 982 N ILE A 64 1.109 1.491 -4.509 1.00 0.00 N ATOM 983 CA ILE A 64 0.541 2.807 -4.734 1.00 0.00 C ATOM 984 C ILE A 64 1.199 3.750 -3.717 1.00 0.00 C ATOM 985 O ILE A 64 1.624 3.287 -2.651 1.00 0.00 O ATOM 986 CB ILE A 64 -1.005 2.796 -4.579 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.668 1.417 -4.729 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.651 3.726 -5.620 1.00 0.00 C ATOM 989 CD1 ILE A 64 -3.090 1.425 -4.173 1.00 0.00 C ATOM 0 H ILE A 64 0.992 1.172 -3.547 1.00 0.00 H new ATOM 0 HA ILE A 64 0.735 3.140 -5.753 1.00 0.00 H new ATOM 0 HB ILE A 64 -1.173 3.130 -3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.688 1.132 -5.781 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.075 0.666 -4.207 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.734 3.709 -5.500 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.286 4.743 -5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.391 3.386 -6.623 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.533 0.436 -4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -3.065 1.686 -3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.688 2.159 -4.714 1.00 0.00 H new ATOM 1001 N PRO A 65 1.290 5.053 -4.027 1.00 0.00 N ATOM 1002 CA PRO A 65 1.688 6.057 -3.067 1.00 0.00 C ATOM 1003 C PRO A 65 0.446 6.454 -2.262 1.00 0.00 C ATOM 1004 O PRO A 65 0.125 5.825 -1.255 1.00 0.00 O ATOM 1005 CB PRO A 65 2.329 7.169 -3.905 1.00 0.00 C ATOM 1006 CG PRO A 65 1.667 7.059 -5.280 1.00 0.00 C ATOM 1007 CD PRO A 65 1.110 5.636 -5.347 1.00 0.00 C ATOM 0 HA PRO A 65 2.416 5.741 -2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.155 8.149 -3.460 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.409 7.038 -3.975 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.874 7.798 -5.395 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.387 7.238 -6.079 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.056 5.646 -5.625 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.634 5.051 -6.103 1.00 0.00 H new