USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 Single : A 1 CYS N :NH3+ -151:sc= 0.435 (180deg=0.205) USER MOD Single : A 3 SER OG : rot 43:sc= 1.24 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.095 (180deg=-0.626) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= -5.37! (180deg=-5.96!) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= -0.011 (180deg=-0.212) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -3.42 K(o=-3.4,f=-12!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -6.52! C(o=-6.5!,f=-7.5!) USER MOD Single : A 27 GLN : amide:sc= -0.443 X(o=-0.44,f=-0.31) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.56 F(o=-1.5,f=-0.56) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0709 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00687) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.323 -10.438 -1.093 1.00 0.00 N ATOM 2 CA CYS A 1 3.663 -9.106 -1.188 1.00 0.00 C ATOM 3 C CYS A 1 3.812 -8.368 0.144 1.00 0.00 C ATOM 4 O CYS A 1 3.824 -8.974 1.196 1.00 0.00 O ATOM 5 CB CYS A 1 2.175 -9.299 -1.477 1.00 0.00 C ATOM 6 SG CYS A 1 1.451 -10.313 -0.164 1.00 0.00 S ATOM 0 H1 CYS A 1 4.662 -10.725 -2.033 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.128 -10.381 -0.437 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.640 -11.140 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 1 4.128 -8.529 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.672 -8.333 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.038 -9.781 -2.445 1.00 0.00 H new ATOM 13 N GLY A 2 3.914 -7.067 0.116 1.00 0.00 N ATOM 14 CA GLY A 2 4.043 -6.316 1.394 1.00 0.00 C ATOM 15 C GLY A 2 2.665 -6.207 2.059 1.00 0.00 C ATOM 16 O GLY A 2 1.697 -5.814 1.440 1.00 0.00 O ATOM 0 H GLY A 2 3.914 -6.497 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.741 -6.824 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.448 -5.322 1.206 1.00 0.00 H new ATOM 20 N SER A 3 2.574 -6.547 3.319 1.00 0.00 N ATOM 21 CA SER A 3 1.266 -6.460 4.037 1.00 0.00 C ATOM 22 C SER A 3 1.243 -5.166 4.850 1.00 0.00 C ATOM 23 O SER A 3 2.116 -4.337 4.712 1.00 0.00 O ATOM 24 CB SER A 3 1.122 -7.658 4.978 1.00 0.00 C ATOM 25 OG SER A 3 0.855 -8.827 4.215 1.00 0.00 O ATOM 0 H SER A 3 3.353 -6.883 3.885 1.00 0.00 H new ATOM 0 HA SER A 3 0.444 -6.466 3.321 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.035 -7.790 5.559 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.314 -7.482 5.689 1.00 0.00 H new ATOM 0 HG SER A 3 1.428 -8.837 3.420 1.00 0.00 H new ATOM 31 N LYS A 4 0.271 -4.973 5.706 1.00 0.00 N ATOM 32 CA LYS A 4 0.259 -3.712 6.502 1.00 0.00 C ATOM 33 C LYS A 4 1.666 -3.503 7.055 1.00 0.00 C ATOM 34 O LYS A 4 2.245 -4.399 7.631 1.00 0.00 O ATOM 35 CB LYS A 4 -0.724 -3.825 7.674 1.00 0.00 C ATOM 36 CG LYS A 4 -1.145 -2.422 8.131 1.00 0.00 C ATOM 37 CD LYS A 4 -2.191 -2.537 9.243 1.00 0.00 C ATOM 38 CE LYS A 4 -2.629 -1.138 9.686 1.00 0.00 C ATOM 39 NZ LYS A 4 -1.446 -0.380 10.188 1.00 0.00 N ATOM 0 H LYS A 4 -0.498 -5.619 5.885 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.049 -2.879 5.871 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.601 -4.398 7.372 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.260 -4.363 8.500 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.277 -1.870 8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.554 -1.862 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.052 -3.103 8.888 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.777 -3.084 10.090 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.086 -0.607 8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.385 -1.213 10.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.767 0.407 10.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.839 -1.014 10.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.907 -0.004 9.382 1.00 0.00 H new ATOM 53 N ARG A 5 2.231 -2.346 6.861 1.00 0.00 N ATOM 54 CA ARG A 5 3.612 -2.117 7.359 1.00 0.00 C ATOM 55 C ARG A 5 4.555 -3.092 6.651 1.00 0.00 C ATOM 56 O ARG A 5 4.936 -4.104 7.202 1.00 0.00 O ATOM 57 CB ARG A 5 3.661 -2.378 8.867 1.00 0.00 C ATOM 58 CG ARG A 5 4.979 -1.846 9.454 1.00 0.00 C ATOM 59 CD ARG A 5 5.600 -2.913 10.362 1.00 0.00 C ATOM 60 NE ARG A 5 4.520 -3.573 11.157 1.00 0.00 N ATOM 61 CZ ARG A 5 4.460 -4.879 11.246 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.366 -5.625 10.673 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.490 -5.438 11.916 1.00 0.00 N ATOM 0 H ARG A 5 1.800 -1.555 6.383 1.00 0.00 H new ATOM 0 HA ARG A 5 3.913 -1.089 7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.815 -1.894 9.355 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.573 -3.447 9.062 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.670 -1.589 8.651 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.795 -0.933 10.020 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.131 -3.653 9.763 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.332 -2.458 11.029 1.00 0.00 H new ATOM 0 HE ARG A 5 3.823 -3.001 11.635 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.128 -5.192 10.151 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.312 -6.641 10.747 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.782 -4.859 12.368 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.439 -6.454 11.988 1.00 0.00 H new ATOM 77 N ALA A 6 4.936 -2.797 5.436 1.00 0.00 N ATOM 78 CA ALA A 6 5.852 -3.717 4.699 1.00 0.00 C ATOM 79 C ALA A 6 6.157 -3.148 3.311 1.00 0.00 C ATOM 80 O ALA A 6 5.276 -2.757 2.570 1.00 0.00 O ATOM 81 CB ALA A 6 5.195 -5.091 4.541 1.00 0.00 C ATOM 0 H ALA A 6 4.654 -1.962 4.923 1.00 0.00 H new ATOM 0 HA ALA A 6 6.778 -3.816 5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.869 -5.757 4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.983 -5.508 5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.265 -4.987 3.983 1.00 0.00 H new ATOM 87 N TRP A 7 7.415 -3.091 2.976 1.00 0.00 N ATOM 88 CA TRP A 7 7.847 -2.545 1.658 1.00 0.00 C ATOM 89 C TRP A 7 7.125 -3.231 0.487 1.00 0.00 C ATOM 90 O TRP A 7 6.975 -4.436 0.454 1.00 0.00 O ATOM 91 CB TRP A 7 9.355 -2.762 1.515 1.00 0.00 C ATOM 92 CG TRP A 7 9.767 -2.513 0.101 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.170 -1.322 -0.389 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.812 -3.453 -1.010 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.467 -1.468 -1.732 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.261 -2.765 -2.162 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.512 -4.821 -1.127 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.404 -3.413 -3.390 1.00 0.00 C ATOM 99 CZ3 TRP A 7 9.656 -5.477 -2.361 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.102 -4.774 -3.490 1.00 0.00 C ATOM 0 H TRP A 7 8.179 -3.407 3.573 1.00 0.00 H new ATOM 0 HA TRP A 7 7.596 -1.485 1.626 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.894 -2.092 2.184 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.615 -3.780 1.806 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.248 -0.405 0.175 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.797 -0.712 -2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.169 -5.371 -0.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.746 -2.867 -4.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.422 -6.528 -2.441 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.212 -5.284 -4.436 1.00 0.00 H new ATOM 111 N CYS A 8 6.720 -2.460 -0.500 1.00 0.00 N ATOM 112 CA CYS A 8 6.056 -3.050 -1.710 1.00 0.00 C ATOM 113 C CYS A 8 6.866 -2.651 -2.949 1.00 0.00 C ATOM 114 O CYS A 8 7.630 -1.707 -2.922 1.00 0.00 O ATOM 115 CB CYS A 8 4.627 -2.517 -1.877 1.00 0.00 C ATOM 116 SG CYS A 8 4.429 -0.954 -0.995 1.00 0.00 S ATOM 0 H CYS A 8 6.822 -1.445 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 8 6.013 -4.133 -1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.407 -2.375 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.913 -3.248 -1.498 1.00 0.00 H new ATOM 121 N LYS A 9 6.698 -3.355 -4.033 1.00 0.00 N ATOM 122 CA LYS A 9 7.450 -3.009 -5.272 1.00 0.00 C ATOM 123 C LYS A 9 6.682 -1.935 -6.043 1.00 0.00 C ATOM 124 O LYS A 9 7.241 -0.964 -6.516 1.00 0.00 O ATOM 125 CB LYS A 9 7.568 -4.259 -6.146 1.00 0.00 C ATOM 126 CG LYS A 9 8.701 -4.086 -7.155 1.00 0.00 C ATOM 127 CD LYS A 9 8.890 -5.398 -7.922 1.00 0.00 C ATOM 128 CE LYS A 9 10.237 -5.386 -8.652 1.00 0.00 C ATOM 129 NZ LYS A 9 10.875 -6.722 -8.496 1.00 0.00 N ATOM 0 H LYS A 9 6.072 -4.156 -4.115 1.00 0.00 H new ATOM 0 HA LYS A 9 8.442 -2.639 -5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.756 -5.133 -5.522 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.628 -4.437 -6.669 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.469 -3.276 -7.846 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.623 -3.813 -6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.847 -6.242 -7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.079 -5.531 -8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.093 -5.157 -9.708 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.882 -4.609 -8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.792 -6.728 -8.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.022 -6.921 -7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.257 -7.452 -8.906 1.00 0.00 H new ATOM 143 N GLU A 10 5.399 -2.121 -6.182 1.00 0.00 N ATOM 144 CA GLU A 10 4.562 -1.145 -6.930 1.00 0.00 C ATOM 145 C GLU A 10 3.180 -1.059 -6.276 1.00 0.00 C ATOM 146 O GLU A 10 2.959 -1.547 -5.185 1.00 0.00 O ATOM 147 CB GLU A 10 4.390 -1.630 -8.372 1.00 0.00 C ATOM 148 CG GLU A 10 5.750 -1.690 -9.069 1.00 0.00 C ATOM 149 CD GLU A 10 5.563 -2.207 -10.495 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.424 -2.390 -10.893 1.00 0.00 O ATOM 151 OE2 GLU A 10 6.561 -2.417 -11.164 1.00 0.00 O ATOM 0 H GLU A 10 4.889 -2.919 -5.803 1.00 0.00 H new ATOM 0 HA GLU A 10 5.044 -0.167 -6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.924 -2.615 -8.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.724 -0.958 -8.913 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.207 -0.701 -9.085 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.426 -2.344 -8.518 1.00 0.00 H new ATOM 158 N LYS A 11 2.254 -0.447 -6.954 1.00 0.00 N ATOM 159 CA LYS A 11 0.868 -0.315 -6.419 1.00 0.00 C ATOM 160 C LYS A 11 0.232 -1.702 -6.242 1.00 0.00 C ATOM 161 O LYS A 11 -0.461 -1.956 -5.278 1.00 0.00 O ATOM 162 CB LYS A 11 0.050 0.505 -7.422 1.00 0.00 C ATOM 163 CG LYS A 11 -1.413 0.615 -6.980 1.00 0.00 C ATOM 164 CD LYS A 11 -1.521 1.466 -5.712 1.00 0.00 C ATOM 165 CE LYS A 11 -2.971 1.943 -5.538 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.372 1.801 -4.114 1.00 0.00 N ATOM 0 H LYS A 11 2.398 -0.025 -7.871 1.00 0.00 H new ATOM 0 HA LYS A 11 0.888 0.179 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.480 1.502 -7.518 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.102 0.039 -8.406 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.009 1.060 -7.777 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.820 -0.379 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.211 0.885 -4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.850 2.323 -5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.063 2.983 -5.851 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.636 1.359 -6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.308 2.232 -3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.414 0.792 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.675 2.279 -3.508 1.00 0.00 H new ATOM 180 N LYS A 12 0.442 -2.591 -7.175 1.00 0.00 N ATOM 181 CA LYS A 12 -0.169 -3.943 -7.076 1.00 0.00 C ATOM 182 C LYS A 12 0.736 -4.892 -6.278 1.00 0.00 C ATOM 183 O LYS A 12 0.404 -6.041 -6.071 1.00 0.00 O ATOM 184 CB LYS A 12 -0.347 -4.499 -8.487 1.00 0.00 C ATOM 185 CG LYS A 12 -1.799 -4.325 -8.979 1.00 0.00 C ATOM 186 CD LYS A 12 -2.308 -5.649 -9.554 1.00 0.00 C ATOM 187 CE LYS A 12 -3.717 -5.454 -10.119 1.00 0.00 C ATOM 188 NZ LYS A 12 -3.642 -4.662 -11.380 1.00 0.00 N ATOM 0 H LYS A 12 1.014 -2.436 -8.005 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.129 -3.864 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.334 -3.990 -9.169 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.080 -5.556 -8.500 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.437 -4.005 -8.155 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.845 -3.545 -9.739 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.636 -5.999 -10.338 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.319 -6.414 -8.778 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.180 -6.422 -10.312 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.344 -4.940 -9.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.536 -4.756 -11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.478 -3.661 -11.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.860 -5.016 -11.966 1.00 0.00 H new ATOM 202 N ASP A 13 1.888 -4.444 -5.865 1.00 0.00 N ATOM 203 CA ASP A 13 2.814 -5.353 -5.125 1.00 0.00 C ATOM 204 C ASP A 13 2.433 -5.478 -3.644 1.00 0.00 C ATOM 205 O ASP A 13 3.046 -6.231 -2.915 1.00 0.00 O ATOM 206 CB ASP A 13 4.239 -4.830 -5.238 1.00 0.00 C ATOM 207 CG ASP A 13 5.221 -5.934 -4.843 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.124 -7.013 -5.404 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.053 -5.682 -3.988 1.00 0.00 O ATOM 0 H ASP A 13 2.230 -3.493 -6.006 1.00 0.00 H new ATOM 0 HA ASP A 13 2.737 -6.343 -5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.437 -4.501 -6.258 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.372 -3.962 -4.592 1.00 0.00 H new ATOM 214 N CYS A 14 1.442 -4.766 -3.174 1.00 0.00 N ATOM 215 CA CYS A 14 1.075 -4.891 -1.747 1.00 0.00 C ATOM 216 C CYS A 14 0.105 -6.061 -1.587 1.00 0.00 C ATOM 217 O CYS A 14 -0.704 -6.330 -2.453 1.00 0.00 O ATOM 218 CB CYS A 14 0.397 -3.601 -1.291 1.00 0.00 C ATOM 219 SG CYS A 14 1.635 -2.314 -0.990 1.00 0.00 S ATOM 0 H CYS A 14 0.880 -4.111 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 14 1.966 -5.067 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.310 -3.265 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.175 -3.785 -0.382 1.00 0.00 H new ATOM 224 N CYS A 15 0.187 -6.773 -0.495 1.00 0.00 N ATOM 225 CA CYS A 15 -0.705 -7.925 -0.291 1.00 0.00 C ATOM 226 C CYS A 15 -2.152 -7.507 -0.520 1.00 0.00 C ATOM 227 O CYS A 15 -2.488 -6.337 -0.519 1.00 0.00 O ATOM 228 CB CYS A 15 -0.522 -8.430 1.130 1.00 0.00 C ATOM 229 SG CYS A 15 1.174 -9.010 1.353 1.00 0.00 S ATOM 0 H CYS A 15 0.844 -6.595 0.265 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.461 -8.718 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.741 -7.633 1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.223 -9.239 1.332 1.00 0.00 H new ATOM 234 N CYS A 16 -3.010 -8.459 -0.739 1.00 0.00 N ATOM 235 CA CYS A 16 -4.426 -8.131 -0.995 1.00 0.00 C ATOM 236 C CYS A 16 -5.008 -7.347 0.181 1.00 0.00 C ATOM 237 O CYS A 16 -4.772 -7.656 1.334 1.00 0.00 O ATOM 238 CB CYS A 16 -5.209 -9.430 -1.196 1.00 0.00 C ATOM 239 SG CYS A 16 -5.501 -9.753 -2.962 1.00 0.00 S ATOM 0 H CYS A 16 -2.786 -9.454 -0.751 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.500 -7.515 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.658 -10.262 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.163 -9.368 -0.672 1.00 0.00 H new ATOM 244 N GLY A 17 -5.772 -6.331 -0.116 1.00 0.00 N ATOM 245 CA GLY A 17 -6.386 -5.507 0.959 1.00 0.00 C ATOM 246 C GLY A 17 -5.392 -4.443 1.423 1.00 0.00 C ATOM 247 O GLY A 17 -5.651 -3.712 2.358 1.00 0.00 O ATOM 0 H GLY A 17 -5.998 -6.036 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.296 -5.033 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.673 -6.141 1.798 1.00 0.00 H new ATOM 251 N TYR A 18 -4.250 -4.353 0.789 1.00 0.00 N ATOM 252 CA TYR A 18 -3.246 -3.336 1.216 1.00 0.00 C ATOM 253 C TYR A 18 -2.741 -2.547 0.010 1.00 0.00 C ATOM 254 O TYR A 18 -2.547 -3.086 -1.070 1.00 0.00 O ATOM 255 CB TYR A 18 -2.082 -4.055 1.892 1.00 0.00 C ATOM 256 CG TYR A 18 -2.619 -4.875 3.042 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.865 -4.274 4.282 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.877 -6.238 2.860 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.368 -5.041 5.342 1.00 0.00 C ATOM 260 CE2 TYR A 18 -3.377 -7.004 3.919 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.623 -6.405 5.160 1.00 0.00 C ATOM 262 OH TYR A 18 -4.116 -7.161 6.204 1.00 0.00 O ATOM 0 H TYR A 18 -3.972 -4.936 -0.000 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.708 -2.636 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.569 -4.698 1.177 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.350 -3.332 2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.668 -3.221 4.422 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.690 -6.699 1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.559 -4.579 6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.573 -8.057 3.779 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.237 -8.087 5.908 1.00 0.00 H new ATOM 272 N ASN A 19 -2.529 -1.267 0.170 1.00 0.00 N ATOM 273 CA ASN A 19 -2.039 -0.414 -0.955 1.00 0.00 C ATOM 274 C ASN A 19 -0.552 -0.106 -0.743 1.00 0.00 C ATOM 275 O ASN A 19 -0.027 -0.313 0.327 1.00 0.00 O ATOM 276 CB ASN A 19 -2.818 0.903 -0.950 1.00 0.00 C ATOM 277 CG ASN A 19 -2.356 1.748 0.239 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.893 1.216 1.226 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.432 3.050 0.176 1.00 0.00 N ATOM 0 H ASN A 19 -2.677 -0.768 1.047 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.180 -0.934 -1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.652 1.442 -1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.888 0.708 -0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.102 3.618 0.956 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.821 3.499 -0.653 1.00 0.00 H new ATOM 286 N CYS A 20 0.123 0.405 -1.744 1.00 0.00 N ATOM 287 CA CYS A 20 1.574 0.745 -1.579 1.00 0.00 C ATOM 288 C CYS A 20 1.729 2.255 -1.402 1.00 0.00 C ATOM 289 O CYS A 20 1.199 3.039 -2.166 1.00 0.00 O ATOM 290 CB CYS A 20 2.352 0.298 -2.819 1.00 0.00 C ATOM 291 SG CYS A 20 4.128 0.382 -2.481 1.00 0.00 S ATOM 0 H CYS A 20 -0.266 0.601 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 20 1.965 0.232 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.071 -0.719 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.102 0.935 -3.667 1.00 0.00 H new ATOM 296 N VAL A 21 2.464 2.667 -0.402 1.00 0.00 N ATOM 297 CA VAL A 21 2.677 4.125 -0.165 1.00 0.00 C ATOM 298 C VAL A 21 4.177 4.429 -0.270 1.00 0.00 C ATOM 299 O VAL A 21 4.990 3.789 0.362 1.00 0.00 O ATOM 300 CB VAL A 21 2.159 4.492 1.239 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.108 5.484 1.923 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.775 5.137 1.118 1.00 0.00 C ATOM 0 H VAL A 21 2.929 2.051 0.265 1.00 0.00 H new ATOM 0 HA VAL A 21 2.136 4.712 -0.907 1.00 0.00 H new ATOM 0 HB VAL A 21 2.103 3.582 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.725 5.731 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.097 5.035 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.178 6.392 1.324 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.407 5.397 2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.846 6.038 0.509 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.086 4.435 0.648 1.00 0.00 H new ATOM 312 N TYR A 22 4.550 5.402 -1.059 1.00 0.00 N ATOM 313 CA TYR A 22 5.997 5.741 -1.194 1.00 0.00 C ATOM 314 C TYR A 22 6.437 6.590 0.030 1.00 0.00 C ATOM 315 O TYR A 22 5.879 7.634 0.273 1.00 0.00 O ATOM 316 CB TYR A 22 6.205 6.521 -2.498 1.00 0.00 C ATOM 317 CG TYR A 22 7.655 6.933 -2.644 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.677 5.982 -2.524 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.976 8.273 -2.901 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.015 6.371 -2.661 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.313 8.660 -3.038 1.00 0.00 C ATOM 322 CZ TYR A 22 10.333 7.709 -2.917 1.00 0.00 C ATOM 323 OH TYR A 22 11.652 8.091 -3.052 1.00 0.00 O ATOM 0 H TYR A 22 3.916 5.976 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 22 6.600 4.834 -1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.908 5.906 -3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.567 7.405 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.433 4.949 -2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.190 9.008 -2.993 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.802 5.637 -2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.558 9.693 -3.237 1.00 0.00 H new ATOM 0 HH TYR A 22 11.697 9.054 -3.228 1.00 0.00 H new ATOM 333 N ALA A 23 7.431 6.143 0.731 1.00 0.00 N ATOM 334 CA ALA A 23 7.900 6.916 1.920 1.00 0.00 C ATOM 335 C ALA A 23 9.165 7.704 1.575 1.00 0.00 C ATOM 336 O ALA A 23 10.252 7.356 1.989 1.00 0.00 O ATOM 337 CB ALA A 23 8.207 5.953 3.066 1.00 0.00 C ATOM 0 H ALA A 23 7.942 5.281 0.540 1.00 0.00 H new ATOM 0 HA ALA A 23 7.115 7.611 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.549 6.517 3.934 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.306 5.398 3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.985 5.256 2.757 1.00 0.00 H new ATOM 343 N TRP A 24 9.037 8.764 0.832 1.00 0.00 N ATOM 344 CA TRP A 24 10.239 9.569 0.478 1.00 0.00 C ATOM 345 C TRP A 24 10.984 9.979 1.755 1.00 0.00 C ATOM 346 O TRP A 24 12.196 10.039 1.780 1.00 0.00 O ATOM 347 CB TRP A 24 9.813 10.815 -0.297 1.00 0.00 C ATOM 348 CG TRP A 24 9.083 11.753 0.608 1.00 0.00 C ATOM 349 CD1 TRP A 24 7.769 11.670 0.916 1.00 0.00 C ATOM 350 CD2 TRP A 24 9.599 12.914 1.320 1.00 0.00 C ATOM 351 NE1 TRP A 24 7.444 12.711 1.768 1.00 0.00 N ATOM 352 CE2 TRP A 24 8.540 13.503 2.048 1.00 0.00 C ATOM 353 CE3 TRP A 24 10.872 13.505 1.402 1.00 0.00 C ATOM 354 CZ2 TRP A 24 8.736 14.641 2.831 1.00 0.00 C ATOM 355 CZ3 TRP A 24 11.074 14.651 2.190 1.00 0.00 C ATOM 356 CH2 TRP A 24 10.080 15.217 2.903 1.00 0.00 C ATOM 0 H TRP A 24 8.155 9.109 0.454 1.00 0.00 H new ATOM 0 HA TRP A 24 10.903 8.969 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.689 11.309 -0.717 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.174 10.532 -1.134 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.085 10.915 0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.509 12.873 2.143 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.699 13.076 0.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.915 15.087 3.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 12.059 15.093 2.225 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.272 16.083 3.519 1.00 0.00 H new ATOM 367 N TYR A 25 10.271 10.265 2.815 1.00 0.00 N ATOM 368 CA TYR A 25 10.955 10.674 4.075 1.00 0.00 C ATOM 369 C TYR A 25 11.944 9.584 4.492 1.00 0.00 C ATOM 370 O TYR A 25 12.930 9.846 5.153 1.00 0.00 O ATOM 371 CB TYR A 25 9.920 10.907 5.189 1.00 0.00 C ATOM 372 CG TYR A 25 8.685 10.070 4.945 1.00 0.00 C ATOM 373 CD1 TYR A 25 7.640 10.579 4.166 1.00 0.00 C ATOM 374 CD2 TYR A 25 8.575 8.795 5.512 1.00 0.00 C ATOM 375 CE1 TYR A 25 6.487 9.816 3.951 1.00 0.00 C ATOM 376 CE2 TYR A 25 7.421 8.029 5.296 1.00 0.00 C ATOM 377 CZ TYR A 25 6.378 8.541 4.516 1.00 0.00 C ATOM 378 OH TYR A 25 5.240 7.787 4.303 1.00 0.00 O ATOM 0 H TYR A 25 9.253 10.233 2.861 1.00 0.00 H new ATOM 0 HA TYR A 25 11.496 11.605 3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 25 10.354 10.653 6.156 1.00 0.00 H new ATOM 0 HB3 TYR A 25 9.650 11.962 5.228 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.724 11.563 3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.379 8.401 6.116 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.682 10.211 3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.337 7.044 5.731 1.00 0.00 H new ATOM 0 HH TYR A 25 5.326 6.927 4.764 1.00 0.00 H new ATOM 388 N ASN A 26 11.700 8.365 4.097 1.00 0.00 N ATOM 389 CA ASN A 26 12.634 7.259 4.452 1.00 0.00 C ATOM 390 C ASN A 26 12.747 6.304 3.261 1.00 0.00 C ATOM 391 O ASN A 26 12.985 5.123 3.419 1.00 0.00 O ATOM 392 CB ASN A 26 12.105 6.502 5.673 1.00 0.00 C ATOM 393 CG ASN A 26 10.792 5.806 5.319 1.00 0.00 C ATOM 394 OD1 ASN A 26 9.762 6.099 5.892 1.00 0.00 O ATOM 395 ND2 ASN A 26 10.784 4.888 4.391 1.00 0.00 N ATOM 0 H ASN A 26 10.891 8.086 3.542 1.00 0.00 H new ATOM 0 HA ASN A 26 13.615 7.670 4.691 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.839 5.767 6.004 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.950 7.193 6.502 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.913 4.417 4.147 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.649 4.642 3.910 1.00 0.00 H new ATOM 402 N GLN A 27 12.573 6.812 2.071 1.00 0.00 N ATOM 403 CA GLN A 27 12.664 5.942 0.864 1.00 0.00 C ATOM 404 C GLN A 27 11.809 4.693 1.078 1.00 0.00 C ATOM 405 O GLN A 27 11.066 4.596 2.034 1.00 0.00 O ATOM 406 CB GLN A 27 14.124 5.532 0.640 1.00 0.00 C ATOM 407 CG GLN A 27 14.884 6.668 -0.054 1.00 0.00 C ATOM 408 CD GLN A 27 15.302 7.714 0.982 1.00 0.00 C ATOM 409 OE1 GLN A 27 16.214 7.491 1.754 1.00 0.00 O ATOM 410 NE2 GLN A 27 14.666 8.852 1.035 1.00 0.00 N ATOM 0 H GLN A 27 12.371 7.794 1.883 1.00 0.00 H new ATOM 0 HA GLN A 27 12.303 6.486 -0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.595 5.297 1.594 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.168 4.629 0.032 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.764 6.273 -0.562 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.255 7.128 -0.816 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.901 9.039 0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 27 14.934 9.554 1.724 1.00 0.00 H new ATOM 419 N GLN A 28 11.912 3.734 0.197 1.00 0.00 N ATOM 420 CA GLN A 28 11.113 2.483 0.352 1.00 0.00 C ATOM 421 C GLN A 28 9.619 2.813 0.403 1.00 0.00 C ATOM 422 O GLN A 28 9.226 3.894 0.794 1.00 0.00 O ATOM 423 CB GLN A 28 11.525 1.779 1.649 1.00 0.00 C ATOM 424 CG GLN A 28 12.922 1.159 1.485 1.00 0.00 C ATOM 425 CD GLN A 28 12.809 -0.368 1.441 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.016 -0.994 0.316 1.00 0.00 O flip ATOM 427 NE2 GLN A 28 12.524 -0.994 2.442 1.00 0.00 N flip ATOM 0 H GLN A 28 12.516 3.763 -0.625 1.00 0.00 H new ATOM 0 HA GLN A 28 11.302 1.830 -0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.528 2.491 2.475 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.800 1.004 1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.387 1.525 0.570 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.564 1.462 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.362 -0.503 3.322 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.446 -2.010 2.403 1.00 0.00 H new ATOM 436 N SER A 29 8.783 1.883 0.018 1.00 0.00 N ATOM 437 CA SER A 29 7.308 2.124 0.053 1.00 0.00 C ATOM 438 C SER A 29 6.681 1.180 1.078 1.00 0.00 C ATOM 439 O SER A 29 6.975 0.070 1.094 1.00 0.00 O ATOM 440 CB SER A 29 6.711 1.852 -1.324 1.00 0.00 C ATOM 441 OG SER A 29 7.359 2.670 -2.286 1.00 0.00 O ATOM 0 H SER A 29 9.060 0.962 -0.321 1.00 0.00 H new ATOM 0 HA SER A 29 7.108 3.159 0.329 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.831 0.800 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.641 2.058 -1.316 1.00 0.00 H new ATOM 0 HG SER A 29 6.979 2.496 -3.172 1.00 0.00 H new ATOM 447 N SER A 30 5.829 1.677 1.940 1.00 0.00 N ATOM 448 CA SER A 30 5.209 0.806 2.971 1.00 0.00 C ATOM 449 C SER A 30 3.734 0.554 2.652 1.00 0.00 C ATOM 450 O SER A 30 2.960 1.470 2.453 1.00 0.00 O ATOM 451 CB SER A 30 5.328 1.482 4.338 1.00 0.00 C ATOM 452 OG SER A 30 4.155 2.246 4.589 1.00 0.00 O ATOM 0 H SER A 30 5.538 2.654 1.970 1.00 0.00 H new ATOM 0 HA SER A 30 5.729 -0.152 2.981 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.460 0.731 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.207 2.126 4.363 1.00 0.00 H new ATOM 0 HG SER A 30 4.228 2.679 5.465 1.00 0.00 H new ATOM 458 N CYS A 31 3.341 -0.691 2.612 1.00 0.00 N ATOM 459 CA CYS A 31 1.918 -1.027 2.318 1.00 0.00 C ATOM 460 C CYS A 31 1.030 -0.659 3.508 1.00 0.00 C ATOM 461 O CYS A 31 1.441 -0.723 4.650 1.00 0.00 O ATOM 462 CB CYS A 31 1.790 -2.530 2.058 1.00 0.00 C ATOM 463 SG CYS A 31 2.719 -2.997 0.579 1.00 0.00 S ATOM 0 H CYS A 31 3.949 -1.495 2.771 1.00 0.00 H new ATOM 0 HA CYS A 31 1.602 -0.464 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.161 -3.087 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.740 -2.796 1.934 1.00 0.00 H new ATOM 468 N GLU A 32 -0.195 -0.296 3.244 1.00 0.00 N ATOM 469 CA GLU A 32 -1.136 0.052 4.346 1.00 0.00 C ATOM 470 C GLU A 32 -2.551 -0.369 3.916 1.00 0.00 C ATOM 471 O GLU A 32 -2.865 -0.399 2.745 1.00 0.00 O ATOM 472 CB GLU A 32 -1.046 1.560 4.640 1.00 0.00 C ATOM 473 CG GLU A 32 -2.312 2.275 4.186 1.00 0.00 C ATOM 474 CD GLU A 32 -2.167 3.774 4.457 1.00 0.00 C ATOM 475 OE1 GLU A 32 -1.157 4.331 4.061 1.00 0.00 O ATOM 476 OE2 GLU A 32 -3.067 4.337 5.056 1.00 0.00 O ATOM 0 H GLU A 32 -0.587 -0.225 2.305 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.880 -0.473 5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.896 1.719 5.708 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.181 1.984 4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.482 2.100 3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.178 1.879 4.717 1.00 0.00 H new ATOM 483 N ARG A 33 -3.391 -0.730 4.848 1.00 0.00 N ATOM 484 CA ARG A 33 -4.767 -1.189 4.484 1.00 0.00 C ATOM 485 C ARG A 33 -5.475 -0.184 3.571 1.00 0.00 C ATOM 486 O ARG A 33 -4.865 0.698 3.007 1.00 0.00 O ATOM 487 CB ARG A 33 -5.602 -1.392 5.753 1.00 0.00 C ATOM 488 CG ARG A 33 -6.014 -0.036 6.354 1.00 0.00 C ATOM 489 CD ARG A 33 -7.390 -0.173 7.005 1.00 0.00 C ATOM 490 NE ARG A 33 -7.794 1.125 7.608 1.00 0.00 N ATOM 491 CZ ARG A 33 -9.019 1.293 8.022 1.00 0.00 C ATOM 492 NH1 ARG A 33 -9.894 0.336 7.872 1.00 0.00 N ATOM 493 NH2 ARG A 33 -9.372 2.418 8.579 1.00 0.00 N ATOM 0 H ARG A 33 -3.186 -0.728 5.847 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.668 -2.131 3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.491 -1.978 5.520 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.029 -1.961 6.485 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.280 0.287 7.092 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.041 0.727 5.576 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.125 -0.483 6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.364 -0.948 7.771 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.115 1.881 7.697 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.619 -0.542 7.431 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.853 0.466 8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.690 3.168 8.691 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.331 2.548 8.902 1.00 0.00 H new ATOM 507 N LYS A 34 -6.777 -0.348 3.446 1.00 0.00 N ATOM 508 CA LYS A 34 -7.646 0.532 2.600 1.00 0.00 C ATOM 509 C LYS A 34 -8.360 -0.308 1.543 1.00 0.00 C ATOM 510 O LYS A 34 -7.771 -0.741 0.572 1.00 0.00 O ATOM 511 CB LYS A 34 -6.867 1.650 1.907 1.00 0.00 C ATOM 512 CG LYS A 34 -6.525 2.747 2.919 1.00 0.00 C ATOM 513 CD LYS A 34 -5.937 3.949 2.181 1.00 0.00 C ATOM 514 CE LYS A 34 -5.740 5.100 3.166 1.00 0.00 C ATOM 515 NZ LYS A 34 -5.229 6.294 2.437 1.00 0.00 N ATOM 0 H LYS A 34 -7.290 -1.091 3.920 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.365 1.001 3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.953 1.251 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.458 2.066 1.091 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.419 3.044 3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.812 2.371 3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.985 3.679 1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.602 4.256 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.683 5.337 3.658 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.037 4.809 3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.094 7.078 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.320 6.063 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.915 6.575 1.708 1.00 0.00 H new ATOM 529 N TRP A 35 -9.636 -0.522 1.722 1.00 0.00 N ATOM 530 CA TRP A 35 -10.422 -1.318 0.734 1.00 0.00 C ATOM 531 C TRP A 35 -11.441 -0.399 0.070 1.00 0.00 C ATOM 532 O TRP A 35 -11.298 0.060 -1.067 1.00 0.00 O ATOM 533 CB TRP A 35 -11.174 -2.443 1.455 1.00 0.00 C ATOM 534 CG TRP A 35 -10.225 -3.292 2.246 1.00 0.00 C ATOM 535 CD1 TRP A 35 -8.892 -3.390 2.032 1.00 0.00 C ATOM 536 CD2 TRP A 35 -10.520 -4.162 3.380 1.00 0.00 C ATOM 537 NE1 TRP A 35 -8.353 -4.263 2.961 1.00 0.00 N ATOM 538 CE2 TRP A 35 -9.315 -4.764 3.813 1.00 0.00 C ATOM 539 CE3 TRP A 35 -11.706 -4.484 4.069 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -9.285 -5.651 4.889 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -11.678 -5.378 5.153 1.00 0.00 C ATOM 542 CH2 TRP A 35 -10.471 -5.960 5.561 1.00 0.00 C ATOM 0 H TRP A 35 -10.172 -0.176 2.518 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.748 -1.747 -0.008 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -11.928 -2.017 2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -11.701 -3.060 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.339 -2.872 1.262 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -7.364 -4.506 3.010 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -12.642 -4.041 3.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -8.352 -6.096 5.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -12.593 -5.618 5.675 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -10.457 -6.647 6.394 1.00 0.00 H new ATOM 553 N LYS A 36 -12.455 -0.066 0.794 1.00 0.00 N ATOM 554 CA LYS A 36 -13.514 0.843 0.274 1.00 0.00 C ATOM 555 C LYS A 36 -12.915 2.210 -0.028 1.00 0.00 C ATOM 556 O LYS A 36 -13.359 2.926 -0.902 1.00 0.00 O ATOM 557 CB LYS A 36 -14.620 0.984 1.322 1.00 0.00 C ATOM 558 CG LYS A 36 -15.734 1.883 0.782 1.00 0.00 C ATOM 559 CD LYS A 36 -16.826 2.032 1.843 1.00 0.00 C ATOM 560 CE LYS A 36 -17.893 3.008 1.345 1.00 0.00 C ATOM 561 NZ LYS A 36 -18.772 2.324 0.355 1.00 0.00 N ATOM 0 H LYS A 36 -12.606 -0.389 1.750 1.00 0.00 H new ATOM 0 HA LYS A 36 -13.932 0.427 -0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -15.022 0.003 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.212 1.407 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -15.332 2.861 0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -16.153 1.455 -0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -17.276 1.062 2.055 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.394 2.394 2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -18.487 3.372 2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -17.420 3.877 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -19.528 2.973 0.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -18.209 2.042 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -19.194 1.479 0.791 1.00 0.00 H new ATOM 575 N TYR A 37 -11.925 2.573 0.718 1.00 0.00 N ATOM 576 CA TYR A 37 -11.281 3.905 0.527 1.00 0.00 C ATOM 577 C TYR A 37 -10.353 3.879 -0.688 1.00 0.00 C ATOM 578 O TYR A 37 -9.560 4.779 -0.885 1.00 0.00 O ATOM 579 CB TYR A 37 -10.468 4.256 1.776 1.00 0.00 C ATOM 580 CG TYR A 37 -11.400 4.424 2.951 1.00 0.00 C ATOM 581 CD1 TYR A 37 -11.813 3.305 3.684 1.00 0.00 C ATOM 582 CD2 TYR A 37 -11.855 5.700 3.306 1.00 0.00 C ATOM 583 CE1 TYR A 37 -12.680 3.462 4.772 1.00 0.00 C ATOM 584 CE2 TYR A 37 -12.722 5.856 4.394 1.00 0.00 C ATOM 585 CZ TYR A 37 -13.135 4.737 5.127 1.00 0.00 C ATOM 586 OH TYR A 37 -13.990 4.891 6.199 1.00 0.00 O ATOM 0 H TYR A 37 -11.523 2.004 1.463 1.00 0.00 H new ATOM 0 HA TYR A 37 -12.057 4.653 0.363 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -9.742 3.470 1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -9.905 5.174 1.610 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -11.463 2.321 3.410 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -11.537 6.563 2.741 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -12.998 2.599 5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -13.072 6.840 4.668 1.00 0.00 H new ATOM 0 HH TYR A 37 -14.208 5.840 6.310 1.00 0.00 H new ATOM 596 N LEU A 38 -10.435 2.862 -1.507 1.00 0.00 N ATOM 597 CA LEU A 38 -9.554 2.794 -2.696 1.00 0.00 C ATOM 598 C LEU A 38 -10.386 2.476 -3.944 1.00 0.00 C ATOM 599 O LEU A 38 -11.369 1.764 -3.888 1.00 0.00 O ATOM 600 CB LEU A 38 -8.478 1.720 -2.473 1.00 0.00 C ATOM 601 CG LEU A 38 -7.101 2.247 -2.907 1.00 0.00 C ATOM 602 CD1 LEU A 38 -6.754 3.530 -2.130 1.00 0.00 C ATOM 603 CD2 LEU A 38 -6.042 1.176 -2.622 1.00 0.00 C ATOM 0 H LEU A 38 -11.078 2.077 -1.398 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.065 3.757 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.451 1.435 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.727 0.823 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 38 -7.123 2.475 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.776 3.894 -2.446 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.507 4.292 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.733 3.314 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.062 1.543 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.029 0.952 -1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.281 0.271 -3.180 1.00 0.00 H new ATOM 615 N PHE A 39 -9.998 3.016 -5.069 1.00 0.00 N ATOM 616 CA PHE A 39 -10.757 2.769 -6.331 1.00 0.00 C ATOM 617 C PHE A 39 -10.829 1.266 -6.605 1.00 0.00 C ATOM 618 O PHE A 39 -9.890 0.536 -6.361 1.00 0.00 O ATOM 619 CB PHE A 39 -10.044 3.467 -7.496 1.00 0.00 C ATOM 620 CG PHE A 39 -10.497 4.908 -7.595 1.00 0.00 C ATOM 621 CD1 PHE A 39 -10.687 5.668 -6.435 1.00 0.00 C ATOM 622 CD2 PHE A 39 -10.721 5.484 -8.852 1.00 0.00 C ATOM 623 CE1 PHE A 39 -11.099 7.002 -6.531 1.00 0.00 C ATOM 624 CE2 PHE A 39 -11.135 6.818 -8.947 1.00 0.00 C ATOM 625 CZ PHE A 39 -11.324 7.577 -7.787 1.00 0.00 C ATOM 0 H PHE A 39 -9.183 3.621 -5.169 1.00 0.00 H new ATOM 0 HA PHE A 39 -11.768 3.164 -6.229 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.965 3.426 -7.349 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -10.258 2.945 -8.429 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -10.516 5.225 -5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -10.574 4.899 -9.748 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.243 7.588 -5.635 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.309 7.261 -9.916 1.00 0.00 H new ATOM 0 HZ PHE A 39 -11.643 8.606 -7.861 1.00 0.00 H new ATOM 635 N THR A 40 -11.939 0.802 -7.118 1.00 0.00 N ATOM 636 CA THR A 40 -12.075 -0.653 -7.416 1.00 0.00 C ATOM 637 C THR A 40 -11.493 -1.474 -6.271 1.00 0.00 C ATOM 638 O THR A 40 -12.148 -1.748 -5.285 1.00 0.00 O ATOM 639 CB THR A 40 -11.321 -0.981 -8.706 1.00 0.00 C ATOM 640 OG1 THR A 40 -9.955 -0.618 -8.558 1.00 0.00 O ATOM 641 CG2 THR A 40 -11.933 -0.206 -9.875 1.00 0.00 C ATOM 0 H THR A 40 -12.757 1.369 -7.343 1.00 0.00 H new ATOM 0 HA THR A 40 -13.131 -0.896 -7.534 1.00 0.00 H new ATOM 0 HB THR A 40 -11.396 -2.050 -8.907 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.469 -0.828 -9.383 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.392 -0.443 -10.791 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.980 -0.486 -9.989 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.863 0.864 -9.679 1.00 0.00 H new ATOM 649 N GLY A 41 -10.266 -1.868 -6.410 1.00 0.00 N ATOM 650 CA GLY A 41 -9.602 -2.682 -5.352 1.00 0.00 C ATOM 651 C GLY A 41 -9.103 -3.986 -5.971 1.00 0.00 C ATOM 652 O GLY A 41 -8.501 -3.986 -7.024 1.00 0.00 O ATOM 0 H GLY A 41 -9.682 -1.661 -7.220 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.770 -2.128 -4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.302 -2.892 -4.543 1.00 0.00 H new ATOM 656 N GLU A 42 -9.349 -5.096 -5.329 1.00 0.00 N ATOM 657 CA GLU A 42 -8.884 -6.396 -5.887 1.00 0.00 C ATOM 658 C GLU A 42 -7.375 -6.305 -6.146 1.00 0.00 C ATOM 659 O GLU A 42 -6.914 -5.562 -6.988 1.00 0.00 O ATOM 660 CB GLU A 42 -9.679 -6.714 -7.174 1.00 0.00 C ATOM 661 CG GLU A 42 -8.776 -6.714 -8.414 1.00 0.00 C ATOM 662 CD GLU A 42 -9.588 -7.174 -9.626 1.00 0.00 C ATOM 663 OE1 GLU A 42 -10.742 -6.792 -9.721 1.00 0.00 O ATOM 664 OE2 GLU A 42 -9.042 -7.902 -10.439 1.00 0.00 O ATOM 0 H GLU A 42 -9.851 -5.158 -4.443 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.060 -7.211 -5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.159 -7.687 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.473 -5.978 -7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.375 -5.715 -8.587 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.924 -7.376 -8.259 1.00 0.00 H new ATOM 671 N CYS A 43 -6.601 -7.038 -5.400 1.00 0.00 N ATOM 672 CA CYS A 43 -5.122 -6.979 -5.565 1.00 0.00 C ATOM 673 C CYS A 43 -4.652 -8.073 -6.528 1.00 0.00 C ATOM 674 O CYS A 43 -5.357 -9.071 -6.659 1.00 0.00 O ATOM 675 CB CYS A 43 -4.484 -7.164 -4.186 1.00 0.00 C ATOM 676 SG CYS A 43 -3.962 -8.884 -3.942 1.00 0.00 S ATOM 677 OXT CYS A 43 -3.459 -7.878 -7.194 1.00 0.00 O ATOM 0 H CYS A 43 -6.930 -7.680 -4.678 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.826 -6.018 -5.986 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.625 -6.501 -4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -5.196 -6.882 -3.410 1.00 0.00 H new TER 683 CYS A 43