USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 26 ASN : amide:sc= -0.327 X(o=-0.33,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.022 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00124 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -3.86 K(o=-3.9,f=-1.4) USER MOD Single : A 20 SER OG : rot 135:sc= -0.072 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -165:sc= -3.82! USER MOD Single : A 25 HIS : no HE2:sc= -0.203 K(o=-0.2,f=-4.7!) USER MOD Single : A 28 LYS NZ :NH3+ 157:sc=0.000377 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -40:sc= 1.23 USER MOD Single : A 30 THR OG1 : rot 72:sc= 0.732 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0843 USER MOD Single : A 33 SER OG : rot 180:sc= -1.66! USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.0232 (180deg=-0.213) USER MOD Single : A 36 THR OG1 : rot 13:sc= -5.59! USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -2.1! K(o=-2.1!,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.010 -16.721 3.259 1.00 0.00 N ATOM 2 CA GLY A 1 -0.732 -17.307 2.119 1.00 0.00 C ATOM 3 C GLY A 1 -0.479 -16.539 0.847 1.00 0.00 C ATOM 4 O GLY A 1 0.643 -16.096 0.600 1.00 0.00 O ATOM 0 H1 GLY A 1 0.421 -17.484 3.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.770 -16.109 2.900 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.640 -16.158 3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.433 -18.347 1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.800 -17.308 2.339 1.00 0.00 H new ATOM 10 N SER A 2 -1.513 -16.389 0.032 1.00 0.00 N ATOM 11 CA SER A 2 -1.424 -15.572 -1.165 1.00 0.00 C ATOM 12 C SER A 2 -1.521 -14.096 -0.788 1.00 0.00 C ATOM 13 O SER A 2 -2.611 -13.523 -0.741 1.00 0.00 O ATOM 14 CB SER A 2 -2.535 -15.957 -2.145 1.00 0.00 C ATOM 15 OG SER A 2 -2.506 -17.349 -2.420 1.00 0.00 O ATOM 0 H SER A 2 -2.424 -16.824 0.180 1.00 0.00 H new ATOM 0 HA SER A 2 -0.464 -15.744 -1.652 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.504 -15.685 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.418 -15.396 -3.072 1.00 0.00 H new ATOM 0 HG SER A 2 -3.225 -17.574 -3.047 1.00 0.00 H new ATOM 21 N SER A 3 -0.378 -13.498 -0.494 1.00 0.00 N ATOM 22 CA SER A 3 -0.333 -12.140 0.016 1.00 0.00 C ATOM 23 C SER A 3 -0.697 -11.130 -1.064 1.00 0.00 C ATOM 24 O SER A 3 -1.605 -10.320 -0.875 1.00 0.00 O ATOM 25 CB SER A 3 1.063 -11.838 0.556 1.00 0.00 C ATOM 26 OG SER A 3 1.580 -12.945 1.278 1.00 0.00 O ATOM 0 H SER A 3 0.537 -13.937 -0.601 1.00 0.00 H new ATOM 0 HA SER A 3 -1.065 -12.055 0.819 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.731 -11.594 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.024 -10.963 1.204 1.00 0.00 H new ATOM 0 HG SER A 3 2.475 -12.728 1.612 1.00 0.00 H new ATOM 32 N SER A 4 0.010 -11.198 -2.193 1.00 0.00 N ATOM 33 CA SER A 4 -0.157 -10.229 -3.274 1.00 0.00 C ATOM 34 C SER A 4 0.091 -8.815 -2.746 1.00 0.00 C ATOM 35 O SER A 4 -0.658 -7.885 -3.047 1.00 0.00 O ATOM 36 CB SER A 4 -1.558 -10.339 -3.888 1.00 0.00 C ATOM 37 OG SER A 4 -1.796 -11.650 -4.380 1.00 0.00 O ATOM 0 H SER A 4 0.707 -11.918 -2.382 1.00 0.00 H new ATOM 0 HA SER A 4 0.571 -10.446 -4.056 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.308 -10.086 -3.139 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.661 -9.618 -4.699 1.00 0.00 H new ATOM 0 HG SER A 4 -2.696 -11.696 -4.765 1.00 0.00 H new ATOM 43 N GLY A 5 1.159 -8.675 -1.960 1.00 0.00 N ATOM 44 CA GLY A 5 1.481 -7.404 -1.340 1.00 0.00 C ATOM 45 C GLY A 5 1.828 -6.324 -2.345 1.00 0.00 C ATOM 46 O GLY A 5 2.068 -6.605 -3.523 1.00 0.00 O ATOM 0 H GLY A 5 1.810 -9.429 -1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.633 -7.074 -0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.320 -7.541 -0.658 1.00 0.00 H new ATOM 50 N LEU A 6 1.842 -5.088 -1.869 1.00 0.00 N ATOM 51 CA LEU A 6 2.130 -3.931 -2.709 1.00 0.00 C ATOM 52 C LEU A 6 3.640 -3.847 -3.029 1.00 0.00 C ATOM 53 O LEU A 6 4.443 -4.585 -2.451 1.00 0.00 O ATOM 54 CB LEU A 6 1.619 -2.648 -1.994 1.00 0.00 C ATOM 55 CG LEU A 6 0.174 -2.732 -1.460 1.00 0.00 C ATOM 56 CD1 LEU A 6 -0.330 -1.374 -0.981 1.00 0.00 C ATOM 57 CD2 LEU A 6 -0.748 -3.304 -2.519 1.00 0.00 C ATOM 0 H LEU A 6 1.655 -4.857 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 6 1.611 -4.030 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.286 -2.424 -1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.685 -1.811 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 6 0.176 -3.400 -0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.351 -1.474 -0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.312 -1.010 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.311 -0.666 -1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.764 -3.357 -2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.732 -2.663 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.412 -4.304 -2.792 1.00 0.00 H new ATOM 69 N PRO A 7 4.035 -2.957 -3.978 1.00 0.00 N ATOM 70 CA PRO A 7 5.447 -2.606 -4.258 1.00 0.00 C ATOM 71 C PRO A 7 6.120 -2.088 -2.981 1.00 0.00 C ATOM 72 O PRO A 7 5.554 -2.237 -1.928 1.00 0.00 O ATOM 73 CB PRO A 7 5.382 -1.527 -5.335 1.00 0.00 C ATOM 74 CG PRO A 7 3.977 -1.494 -5.831 1.00 0.00 C ATOM 75 CD PRO A 7 3.109 -2.183 -4.821 1.00 0.00 C ATOM 0 HA PRO A 7 6.036 -3.460 -4.592 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.671 -0.558 -4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.073 -1.750 -6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.649 -0.465 -5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.903 -1.991 -6.798 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.547 -1.462 -4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.381 -2.834 -5.306 1.00 0.00 H new ATOM 83 N PRO A 8 7.383 -1.641 -2.982 1.00 0.00 N ATOM 84 CA PRO A 8 7.990 -1.084 -1.765 1.00 0.00 C ATOM 85 C PRO A 8 7.823 0.448 -1.542 1.00 0.00 C ATOM 86 O PRO A 8 7.730 1.229 -2.482 1.00 0.00 O ATOM 87 CB PRO A 8 9.445 -1.414 -1.971 1.00 0.00 C ATOM 88 CG PRO A 8 9.652 -1.285 -3.446 1.00 0.00 C ATOM 89 CD PRO A 8 8.344 -1.678 -4.098 1.00 0.00 C ATOM 0 HA PRO A 8 7.510 -1.500 -0.879 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.089 -0.730 -1.418 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.677 -2.421 -1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.927 -0.264 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.463 -1.931 -3.782 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.066 -0.984 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.401 -2.670 -4.547 1.00 0.00 H new ATOM 97 N GLY A 9 7.816 0.837 -0.257 1.00 0.00 N ATOM 98 CA GLY A 9 7.864 2.242 0.172 1.00 0.00 C ATOM 99 C GLY A 9 6.551 2.837 0.728 1.00 0.00 C ATOM 100 O GLY A 9 6.599 3.733 1.568 1.00 0.00 O ATOM 0 H GLY A 9 7.776 0.178 0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.634 2.339 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.181 2.848 -0.677 1.00 0.00 H new ATOM 104 N TRP A 10 5.398 2.306 0.353 1.00 0.00 N ATOM 105 CA TRP A 10 4.099 2.804 0.859 1.00 0.00 C ATOM 106 C TRP A 10 3.678 2.013 2.094 1.00 0.00 C ATOM 107 O TRP A 10 4.368 1.088 2.491 1.00 0.00 O ATOM 108 CB TRP A 10 3.007 2.714 -0.212 1.00 0.00 C ATOM 109 CG TRP A 10 3.064 3.770 -1.269 1.00 0.00 C ATOM 110 CD1 TRP A 10 3.339 3.610 -2.596 1.00 0.00 C ATOM 111 CD2 TRP A 10 2.805 5.152 -1.079 1.00 0.00 C ATOM 112 NE1 TRP A 10 3.271 4.822 -3.236 1.00 0.00 N ATOM 113 CE2 TRP A 10 2.947 5.783 -2.323 1.00 0.00 C ATOM 114 CE3 TRP A 10 2.471 5.913 0.031 1.00 0.00 C ATOM 115 CZ2 TRP A 10 2.760 7.147 -2.486 1.00 0.00 C ATOM 116 CZ3 TRP A 10 2.290 7.267 -0.132 1.00 0.00 C ATOM 117 CH2 TRP A 10 2.433 7.871 -1.381 1.00 0.00 C ATOM 0 H TRP A 10 5.320 1.527 -0.301 1.00 0.00 H new ATOM 0 HA TRP A 10 4.227 3.853 1.125 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.071 1.738 -0.692 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.035 2.765 0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.575 2.670 -3.072 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.436 4.979 -4.230 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.356 5.453 1.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.870 7.617 -3.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 2.032 7.874 0.723 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.281 8.936 -1.473 1.00 0.00 H new ATOM 128 N GLU A 11 2.607 2.400 2.768 1.00 0.00 N ATOM 129 CA GLU A 11 2.164 1.578 3.884 1.00 0.00 C ATOM 130 C GLU A 11 0.815 0.923 3.595 1.00 0.00 C ATOM 131 O GLU A 11 -0.222 1.575 3.569 1.00 0.00 O ATOM 132 CB GLU A 11 2.145 2.387 5.167 1.00 0.00 C ATOM 133 CG GLU A 11 1.771 1.574 6.384 1.00 0.00 C ATOM 134 CD GLU A 11 1.802 2.396 7.657 1.00 0.00 C ATOM 135 OE1 GLU A 11 2.495 3.440 7.676 1.00 0.00 O ATOM 136 OE2 GLU A 11 1.146 1.998 8.639 1.00 0.00 O ATOM 0 H GLU A 11 2.052 3.234 2.577 1.00 0.00 H new ATOM 0 HA GLU A 11 2.880 0.767 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.129 2.829 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.439 3.210 5.058 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.773 1.158 6.247 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.457 0.732 6.481 1.00 0.00 H new ATOM 143 N GLU A 12 0.862 -0.391 3.427 1.00 0.00 N ATOM 144 CA GLU A 12 -0.258 -1.187 2.898 1.00 0.00 C ATOM 145 C GLU A 12 -1.349 -1.468 3.932 1.00 0.00 C ATOM 146 O GLU A 12 -1.084 -2.086 4.964 1.00 0.00 O ATOM 147 CB GLU A 12 0.284 -2.527 2.402 1.00 0.00 C ATOM 148 CG GLU A 12 -0.766 -3.460 1.822 1.00 0.00 C ATOM 149 CD GLU A 12 -0.214 -4.854 1.580 1.00 0.00 C ATOM 150 OE1 GLU A 12 0.631 -5.019 0.676 1.00 0.00 O ATOM 151 OE2 GLU A 12 -0.610 -5.783 2.314 1.00 0.00 O ATOM 0 H GLU A 12 1.685 -0.949 3.654 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.710 -0.602 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.042 -2.338 1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.781 -3.032 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.615 -3.519 2.503 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.138 -3.049 0.884 1.00 0.00 H new ATOM 158 N LYS A 13 -2.582 -1.041 3.637 1.00 0.00 N ATOM 159 CA LYS A 13 -3.743 -1.432 4.440 1.00 0.00 C ATOM 160 C LYS A 13 -4.889 -1.860 3.520 1.00 0.00 C ATOM 161 O LYS A 13 -5.439 -1.051 2.795 1.00 0.00 O ATOM 162 CB LYS A 13 -4.210 -0.261 5.324 1.00 0.00 C ATOM 163 CG LYS A 13 -3.087 0.427 6.090 1.00 0.00 C ATOM 164 CD LYS A 13 -2.423 -0.514 7.081 1.00 0.00 C ATOM 165 CE LYS A 13 -1.026 -0.039 7.439 1.00 0.00 C ATOM 166 NZ LYS A 13 -0.332 -0.978 8.357 1.00 0.00 N ATOM 0 H LYS A 13 -2.800 -0.428 2.852 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.454 -2.265 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.712 0.476 4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.948 -0.629 6.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.342 0.799 5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.485 1.292 6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.029 -0.582 7.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.371 -1.516 6.656 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.439 0.076 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.087 0.944 7.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.617 -0.613 8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.877 -1.069 9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.249 -1.910 7.903 1.00 0.00 H new ATOM 180 N GLN A 14 -5.259 -3.125 3.535 1.00 0.00 N ATOM 181 CA GLN A 14 -6.359 -3.566 2.695 1.00 0.00 C ATOM 182 C GLN A 14 -7.588 -3.900 3.535 1.00 0.00 C ATOM 183 O GLN A 14 -7.473 -4.412 4.649 1.00 0.00 O ATOM 184 CB GLN A 14 -5.943 -4.727 1.775 1.00 0.00 C ATOM 185 CG GLN A 14 -5.611 -6.055 2.446 1.00 0.00 C ATOM 186 CD GLN A 14 -4.381 -6.021 3.342 1.00 0.00 C ATOM 187 OE1 GLN A 14 -4.276 -6.780 4.301 1.00 0.00 O ATOM 188 NE2 GLN A 14 -3.447 -5.136 3.046 1.00 0.00 N ATOM 0 H GLN A 14 -4.827 -3.853 4.105 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.633 -2.739 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.749 -4.900 1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.072 -4.410 1.201 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.468 -6.372 3.040 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.462 -6.810 1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.565 -4.520 2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.608 -5.069 3.621 1.00 0.00 H new ATOM 197 N ASP A 15 -8.761 -3.579 2.995 1.00 0.00 N ATOM 198 CA ASP A 15 -10.007 -3.624 3.760 1.00 0.00 C ATOM 199 C ASP A 15 -10.706 -4.979 3.648 1.00 0.00 C ATOM 200 O ASP A 15 -10.153 -5.936 3.108 1.00 0.00 O ATOM 201 CB ASP A 15 -10.956 -2.517 3.283 1.00 0.00 C ATOM 202 CG ASP A 15 -11.706 -2.878 2.007 1.00 0.00 C ATOM 203 OD1 ASP A 15 -11.095 -2.864 0.917 1.00 0.00 O ATOM 204 OD2 ASP A 15 -12.918 -3.178 2.092 1.00 0.00 O ATOM 0 H ASP A 15 -8.876 -3.283 2.026 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.748 -3.469 4.807 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.677 -2.301 4.072 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.384 -1.605 3.115 1.00 0.00 H new ATOM 209 N ASP A 16 -11.938 -5.023 4.164 1.00 0.00 N ATOM 210 CA ASP A 16 -12.789 -6.218 4.149 1.00 0.00 C ATOM 211 C ASP A 16 -12.884 -6.817 2.749 1.00 0.00 C ATOM 212 O ASP A 16 -12.823 -8.035 2.571 1.00 0.00 O ATOM 213 CB ASP A 16 -14.213 -5.858 4.605 1.00 0.00 C ATOM 214 CG ASP A 16 -14.262 -5.013 5.862 1.00 0.00 C ATOM 215 OD1 ASP A 16 -13.843 -3.835 5.806 1.00 0.00 O ATOM 216 OD2 ASP A 16 -14.757 -5.505 6.895 1.00 0.00 O ATOM 0 H ASP A 16 -12.379 -4.219 4.610 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.337 -6.944 4.825 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.717 -5.323 3.800 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -14.772 -6.778 4.776 1.00 0.00 H new ATOM 221 N ARG A 17 -13.040 -5.942 1.761 1.00 0.00 N ATOM 222 CA ARG A 17 -13.274 -6.360 0.385 1.00 0.00 C ATOM 223 C ARG A 17 -11.985 -6.844 -0.276 1.00 0.00 C ATOM 224 O ARG A 17 -12.008 -7.347 -1.400 1.00 0.00 O ATOM 225 CB ARG A 17 -13.898 -5.204 -0.403 1.00 0.00 C ATOM 226 CG ARG A 17 -15.119 -4.632 0.302 1.00 0.00 C ATOM 227 CD ARG A 17 -15.683 -3.390 -0.372 1.00 0.00 C ATOM 228 NE ARG A 17 -16.611 -2.694 0.521 1.00 0.00 N ATOM 229 CZ ARG A 17 -17.032 -1.438 0.364 1.00 0.00 C ATOM 230 NH1 ARG A 17 -16.715 -0.743 -0.721 1.00 0.00 N ATOM 231 NH2 ARG A 17 -17.805 -0.895 1.293 1.00 0.00 N ATOM 0 H ARG A 17 -13.008 -4.931 1.891 1.00 0.00 H new ATOM 0 HA ARG A 17 -13.967 -7.201 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.157 -4.417 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -14.182 -5.553 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -15.895 -5.396 0.345 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -14.854 -4.389 1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -14.869 -2.721 -0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -16.197 -3.670 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 17 -16.964 -3.210 1.327 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.142 -1.168 -1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -17.045 0.216 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -18.071 -1.436 2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -18.134 0.064 1.186 1.00 0.00 H new ATOM 245 N GLY A 18 -10.869 -6.690 0.429 1.00 0.00 N ATOM 246 CA GLY A 18 -9.598 -7.204 -0.051 1.00 0.00 C ATOM 247 C GLY A 18 -8.889 -6.263 -1.002 1.00 0.00 C ATOM 248 O GLY A 18 -8.006 -6.683 -1.751 1.00 0.00 O ATOM 0 H GLY A 18 -10.822 -6.215 1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.950 -7.403 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.766 -8.157 -0.553 1.00 0.00 H new ATOM 252 N ARG A 19 -9.262 -4.995 -0.978 1.00 0.00 N ATOM 253 CA ARG A 19 -8.612 -4.012 -1.824 1.00 0.00 C ATOM 254 C ARG A 19 -7.601 -3.220 -1.012 1.00 0.00 C ATOM 255 O ARG A 19 -7.897 -2.771 0.096 1.00 0.00 O ATOM 256 CB ARG A 19 -9.634 -3.079 -2.470 1.00 0.00 C ATOM 257 CG ARG A 19 -10.597 -3.785 -3.399 1.00 0.00 C ATOM 258 CD ARG A 19 -11.420 -2.777 -4.176 1.00 0.00 C ATOM 259 NE ARG A 19 -12.186 -1.894 -3.297 1.00 0.00 N ATOM 260 CZ ARG A 19 -12.604 -0.676 -3.639 1.00 0.00 C ATOM 261 NH1 ARG A 19 -12.304 -0.170 -4.833 1.00 0.00 N ATOM 262 NH2 ARG A 19 -13.297 0.041 -2.764 1.00 0.00 N ATOM 0 H ARG A 19 -10.006 -4.625 -0.386 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.091 -4.536 -2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.201 -2.576 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.106 -2.305 -3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.044 -4.422 -4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.256 -4.435 -2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.760 -2.178 -4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.102 -3.304 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.415 -2.232 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.750 -0.715 -5.494 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.628 0.763 -5.087 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.504 -0.342 -1.841 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.623 0.975 -3.014 1.00 0.00 H new ATOM 276 N SER A 20 -6.408 -3.067 -1.563 1.00 0.00 N ATOM 277 CA SER A 20 -5.314 -2.420 -0.854 1.00 0.00 C ATOM 278 C SER A 20 -5.390 -0.912 -0.953 1.00 0.00 C ATOM 279 O SER A 20 -5.238 -0.351 -2.036 1.00 0.00 O ATOM 280 CB SER A 20 -3.967 -2.858 -1.430 1.00 0.00 C ATOM 281 OG SER A 20 -3.925 -4.261 -1.649 1.00 0.00 O ATOM 0 H SER A 20 -6.171 -3.383 -2.503 1.00 0.00 H new ATOM 0 HA SER A 20 -5.403 -2.719 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.785 -2.337 -2.370 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.168 -2.571 -0.747 1.00 0.00 H new ATOM 0 HG SER A 20 -3.536 -4.443 -2.530 1.00 0.00 H new ATOM 287 N TYR A 21 -5.612 -0.253 0.165 1.00 0.00 N ATOM 288 CA TYR A 21 -5.380 1.166 0.221 1.00 0.00 C ATOM 289 C TYR A 21 -4.235 1.445 1.174 1.00 0.00 C ATOM 290 O TYR A 21 -4.290 1.184 2.371 1.00 0.00 O ATOM 291 CB TYR A 21 -6.624 1.974 0.588 1.00 0.00 C ATOM 292 CG TYR A 21 -7.165 1.745 1.989 1.00 0.00 C ATOM 293 CD1 TYR A 21 -7.988 0.662 2.279 1.00 0.00 C ATOM 294 CD2 TYR A 21 -6.853 2.624 3.019 1.00 0.00 C ATOM 295 CE1 TYR A 21 -8.479 0.462 3.555 1.00 0.00 C ATOM 296 CE2 TYR A 21 -7.341 2.430 4.296 1.00 0.00 C ATOM 297 CZ TYR A 21 -8.151 1.348 4.560 1.00 0.00 C ATOM 298 OH TYR A 21 -8.643 1.159 5.831 1.00 0.00 O ATOM 0 H TYR A 21 -5.947 -0.673 1.032 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.114 1.497 -0.783 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.394 3.033 0.475 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.411 1.741 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.247 -0.034 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.218 3.474 2.817 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.117 -0.384 3.764 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.089 3.124 5.084 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.315 1.872 6.418 1.00 0.00 H new ATOM 308 N TYR A 22 -3.180 1.947 0.619 1.00 0.00 N ATOM 309 CA TYR A 22 -1.999 2.245 1.394 1.00 0.00 C ATOM 310 C TYR A 22 -2.125 3.660 1.907 1.00 0.00 C ATOM 311 O TYR A 22 -2.776 4.502 1.274 1.00 0.00 O ATOM 312 CB TYR A 22 -0.737 2.118 0.536 1.00 0.00 C ATOM 313 CG TYR A 22 -0.845 2.957 -0.693 1.00 0.00 C ATOM 314 CD1 TYR A 22 -0.501 4.303 -0.687 1.00 0.00 C ATOM 315 CD2 TYR A 22 -1.373 2.423 -1.833 1.00 0.00 C ATOM 316 CE1 TYR A 22 -0.673 5.081 -1.808 1.00 0.00 C ATOM 317 CE2 TYR A 22 -1.565 3.185 -2.939 1.00 0.00 C ATOM 318 CZ TYR A 22 -1.213 4.518 -2.935 1.00 0.00 C ATOM 319 OH TYR A 22 -1.418 5.288 -4.052 1.00 0.00 O ATOM 0 H TYR A 22 -3.103 2.164 -0.375 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.915 1.539 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.134 2.424 1.115 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.585 1.075 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.093 4.744 0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.642 1.377 -1.855 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.386 6.122 -1.800 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.996 2.745 -3.827 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.012 4.815 -4.671 1.00 0.00 H new ATOM 329 N VAL A 23 -1.521 3.929 3.031 1.00 0.00 N ATOM 330 CA VAL A 23 -1.469 5.272 3.525 1.00 0.00 C ATOM 331 C VAL A 23 -0.141 5.889 3.131 1.00 0.00 C ATOM 332 O VAL A 23 0.847 5.159 2.899 1.00 0.00 O ATOM 333 CB VAL A 23 -1.677 5.363 5.046 1.00 0.00 C ATOM 334 CG1 VAL A 23 -2.844 4.490 5.485 1.00 0.00 C ATOM 335 CG2 VAL A 23 -0.402 5.009 5.797 1.00 0.00 C ATOM 0 H VAL A 23 -1.059 3.236 3.620 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.294 5.825 3.075 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.923 6.396 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.972 4.570 6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.754 4.822 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.642 3.452 5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.580 5.082 6.870 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.103 3.991 5.547 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.392 5.700 5.513 1.00 0.00 H new ATOM 345 N ASP A 24 -0.166 7.208 2.961 1.00 0.00 N ATOM 346 CA ASP A 24 1.010 8.002 2.637 1.00 0.00 C ATOM 347 C ASP A 24 2.187 7.762 3.563 1.00 0.00 C ATOM 348 O ASP A 24 2.468 8.543 4.467 1.00 0.00 O ATOM 349 CB ASP A 24 0.657 9.484 2.664 1.00 0.00 C ATOM 350 CG ASP A 24 -0.427 9.842 3.661 1.00 0.00 C ATOM 351 OD1 ASP A 24 -1.618 9.748 3.299 1.00 0.00 O ATOM 352 OD2 ASP A 24 -0.099 10.240 4.798 1.00 0.00 O ATOM 0 H ASP A 24 -1.018 7.762 3.046 1.00 0.00 H new ATOM 0 HA ASP A 24 1.319 7.687 1.640 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.555 10.056 2.898 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.335 9.788 1.668 1.00 0.00 H new ATOM 357 N HIS A 25 2.861 6.660 3.325 1.00 0.00 N ATOM 358 CA HIS A 25 4.101 6.358 3.986 1.00 0.00 C ATOM 359 C HIS A 25 5.288 6.938 3.205 1.00 0.00 C ATOM 360 O HIS A 25 6.163 7.578 3.782 1.00 0.00 O ATOM 361 CB HIS A 25 4.206 4.843 4.139 1.00 0.00 C ATOM 362 CG HIS A 25 5.152 4.382 5.197 1.00 0.00 C ATOM 363 ND1 HIS A 25 4.802 4.233 6.520 1.00 0.00 N ATOM 364 CD2 HIS A 25 6.444 4.039 5.113 1.00 0.00 C ATOM 365 CE1 HIS A 25 5.850 3.825 7.204 1.00 0.00 C ATOM 366 NE2 HIS A 25 6.869 3.698 6.373 1.00 0.00 N ATOM 0 H HIS A 25 2.559 5.946 2.662 1.00 0.00 H new ATOM 0 HA HIS A 25 4.124 6.818 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.215 4.445 4.360 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.515 4.417 3.185 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.876 4.411 6.909 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.044 4.032 4.215 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.873 3.627 8.266 1.00 0.00 H new ATOM 375 N ASN A 26 5.301 6.725 1.878 1.00 0.00 N ATOM 376 CA ASN A 26 6.468 7.096 1.061 1.00 0.00 C ATOM 377 C ASN A 26 6.362 8.481 0.408 1.00 0.00 C ATOM 378 O ASN A 26 7.184 9.354 0.680 1.00 0.00 O ATOM 379 CB ASN A 26 6.725 6.041 -0.029 1.00 0.00 C ATOM 380 CG ASN A 26 7.899 6.391 -0.925 1.00 0.00 C ATOM 381 OD1 ASN A 26 7.850 6.188 -2.139 1.00 0.00 O ATOM 382 ND2 ASN A 26 8.979 6.870 -0.326 1.00 0.00 N ATOM 0 H ASN A 26 4.531 6.306 1.356 1.00 0.00 H new ATOM 0 HA ASN A 26 7.305 7.139 1.758 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.910 5.076 0.443 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.829 5.931 -0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.812 7.085 -0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.977 7.023 0.682 1.00 0.00 H new ATOM 389 N SER A 27 5.339 8.699 -0.417 1.00 0.00 N ATOM 390 CA SER A 27 5.276 9.917 -1.238 1.00 0.00 C ATOM 391 C SER A 27 4.111 10.812 -0.824 1.00 0.00 C ATOM 392 O SER A 27 3.830 11.823 -1.465 1.00 0.00 O ATOM 393 CB SER A 27 5.157 9.550 -2.720 1.00 0.00 C ATOM 394 OG SER A 27 6.132 8.586 -3.089 1.00 0.00 O ATOM 0 H SER A 27 4.552 8.062 -0.537 1.00 0.00 H new ATOM 0 HA SER A 27 6.199 10.474 -1.078 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.160 9.159 -2.922 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.277 10.445 -3.330 1.00 0.00 H new ATOM 0 HG SER A 27 6.033 8.368 -4.039 1.00 0.00 H new ATOM 400 N LYS A 28 3.437 10.409 0.247 1.00 0.00 N ATOM 401 CA LYS A 28 2.368 11.192 0.864 1.00 0.00 C ATOM 402 C LYS A 28 1.084 11.263 0.020 1.00 0.00 C ATOM 403 O LYS A 28 0.667 12.334 -0.418 1.00 0.00 O ATOM 404 CB LYS A 28 2.856 12.587 1.281 1.00 0.00 C ATOM 405 CG LYS A 28 3.537 12.596 2.646 1.00 0.00 C ATOM 406 CD LYS A 28 4.804 11.754 2.664 1.00 0.00 C ATOM 407 CE LYS A 28 5.310 11.537 4.082 1.00 0.00 C ATOM 408 NZ LYS A 28 6.680 10.951 4.113 1.00 0.00 N ATOM 0 H LYS A 28 3.617 9.522 0.717 1.00 0.00 H new ATOM 0 HA LYS A 28 2.091 10.650 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.553 12.962 0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.008 13.272 1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.781 13.622 2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.843 12.221 3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.608 10.790 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.577 12.245 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.313 12.489 4.613 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.624 10.877 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.132 11.174 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.619 9.919 4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.246 11.351 3.338 1.00 0.00 H new ATOM 422 N THR A 29 0.483 10.088 -0.197 1.00 0.00 N ATOM 423 CA THR A 29 -0.900 9.956 -0.659 1.00 0.00 C ATOM 424 C THR A 29 -1.524 8.706 -0.017 1.00 0.00 C ATOM 425 O THR A 29 -0.810 7.773 0.353 1.00 0.00 O ATOM 426 CB THR A 29 -1.010 9.826 -2.200 1.00 0.00 C ATOM 427 OG1 THR A 29 -0.158 8.776 -2.674 1.00 0.00 O ATOM 428 CG2 THR A 29 -0.650 11.124 -2.903 1.00 0.00 C ATOM 0 H THR A 29 0.950 9.192 -0.055 1.00 0.00 H new ATOM 0 HA THR A 29 -1.427 10.864 -0.365 1.00 0.00 H new ATOM 0 HB THR A 29 -2.049 9.590 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.692 8.800 -2.187 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.740 10.991 -3.981 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.327 11.914 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.375 11.400 -2.656 1.00 0.00 H new ATOM 436 N THR A 30 -2.834 8.691 0.149 1.00 0.00 N ATOM 437 CA THR A 30 -3.529 7.484 0.581 1.00 0.00 C ATOM 438 C THR A 30 -4.479 7.030 -0.527 1.00 0.00 C ATOM 439 O THR A 30 -5.415 7.745 -0.892 1.00 0.00 O ATOM 440 CB THR A 30 -4.290 7.696 1.910 1.00 0.00 C ATOM 441 OG1 THR A 30 -3.360 7.896 2.983 1.00 0.00 O ATOM 442 CG2 THR A 30 -5.177 6.506 2.237 1.00 0.00 C ATOM 0 H THR A 30 -3.440 9.497 -0.007 1.00 0.00 H new ATOM 0 HA THR A 30 -2.788 6.707 0.769 1.00 0.00 H new ATOM 0 HB THR A 30 -4.920 8.578 1.793 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.951 8.783 2.900 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.698 6.688 3.177 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.907 6.366 1.439 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.564 5.610 2.329 1.00 0.00 H new ATOM 450 N THR A 31 -4.215 5.854 -1.081 1.00 0.00 N ATOM 451 CA THR A 31 -4.879 5.425 -2.321 1.00 0.00 C ATOM 452 C THR A 31 -4.869 3.893 -2.467 1.00 0.00 C ATOM 453 O THR A 31 -4.241 3.198 -1.677 1.00 0.00 O ATOM 454 CB THR A 31 -4.183 6.100 -3.546 1.00 0.00 C ATOM 455 OG1 THR A 31 -4.394 7.520 -3.497 1.00 0.00 O ATOM 456 CG2 THR A 31 -4.667 5.566 -4.896 1.00 0.00 C ATOM 0 H THR A 31 -3.552 5.179 -0.700 1.00 0.00 H new ATOM 0 HA THR A 31 -5.922 5.739 -2.280 1.00 0.00 H new ATOM 0 HB THR A 31 -3.123 5.858 -3.471 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.956 7.943 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.141 6.080 -5.700 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.467 4.496 -4.957 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.738 5.741 -4.994 1.00 0.00 H new ATOM 464 N TRP A 32 -5.612 3.385 -3.455 1.00 0.00 N ATOM 465 CA TRP A 32 -5.569 1.980 -3.848 1.00 0.00 C ATOM 466 C TRP A 32 -4.218 1.641 -4.491 1.00 0.00 C ATOM 467 O TRP A 32 -3.439 2.534 -4.795 1.00 0.00 O ATOM 468 CB TRP A 32 -6.743 1.665 -4.772 1.00 0.00 C ATOM 469 CG TRP A 32 -8.043 2.084 -4.160 1.00 0.00 C ATOM 470 CD1 TRP A 32 -8.824 3.136 -4.536 1.00 0.00 C ATOM 471 CD2 TRP A 32 -8.693 1.487 -3.030 1.00 0.00 C ATOM 472 NE1 TRP A 32 -9.926 3.221 -3.723 1.00 0.00 N ATOM 473 CE2 TRP A 32 -9.870 2.218 -2.793 1.00 0.00 C ATOM 474 CE3 TRP A 32 -8.400 0.400 -2.202 1.00 0.00 C ATOM 475 CZ2 TRP A 32 -10.749 1.899 -1.763 1.00 0.00 C ATOM 476 CZ3 TRP A 32 -9.273 0.086 -1.179 1.00 0.00 C ATOM 477 CH2 TRP A 32 -10.434 0.831 -0.967 1.00 0.00 C ATOM 0 H TRP A 32 -6.263 3.944 -4.006 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.665 1.352 -2.962 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -6.606 2.176 -5.725 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -6.766 0.596 -4.983 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -8.607 3.806 -5.355 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -10.667 3.918 -3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -7.506 -0.185 -2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -11.648 2.474 -1.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -9.054 -0.750 -0.532 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -11.097 0.559 -0.159 1.00 0.00 H new ATOM 488 N SER A 33 -4.007 0.367 -4.796 1.00 0.00 N ATOM 489 CA SER A 33 -2.675 -0.252 -4.769 1.00 0.00 C ATOM 490 C SER A 33 -1.580 0.456 -5.568 1.00 0.00 C ATOM 491 O SER A 33 -1.480 0.383 -6.795 1.00 0.00 O ATOM 492 CB SER A 33 -2.849 -1.671 -5.283 1.00 0.00 C ATOM 493 OG SER A 33 -1.627 -2.386 -5.310 1.00 0.00 O ATOM 0 H SER A 33 -4.752 -0.273 -5.071 1.00 0.00 H new ATOM 0 HA SER A 33 -2.318 -0.194 -3.741 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.563 -2.199 -4.651 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.273 -1.642 -6.287 1.00 0.00 H new ATOM 0 HG SER A 33 -1.786 -3.293 -5.645 1.00 0.00 H new ATOM 499 N LYS A 34 -0.796 1.179 -4.788 1.00 0.00 N ATOM 500 CA LYS A 34 0.578 1.568 -5.051 1.00 0.00 C ATOM 501 C LYS A 34 1.495 0.790 -4.083 1.00 0.00 C ATOM 502 O LYS A 34 1.003 -0.013 -3.311 1.00 0.00 O ATOM 503 CB LYS A 34 0.776 3.090 -4.953 1.00 0.00 C ATOM 504 CG LYS A 34 0.496 3.823 -6.253 1.00 0.00 C ATOM 505 CD LYS A 34 0.895 5.291 -6.164 1.00 0.00 C ATOM 506 CE LYS A 34 0.454 6.069 -7.395 1.00 0.00 C ATOM 507 NZ LYS A 34 -1.031 6.166 -7.486 1.00 0.00 N ATOM 0 H LYS A 34 -1.126 1.535 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 34 0.841 1.312 -6.077 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.122 3.484 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.800 3.296 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.042 3.345 -7.066 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.564 3.747 -6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.450 5.736 -5.274 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.977 5.368 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.883 7.071 -7.365 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.842 5.583 -8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.289 6.901 -8.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.420 5.252 -7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.421 6.413 -6.554 1.00 0.00 H new ATOM 521 N PRO A 35 2.825 0.977 -4.195 1.00 0.00 N ATOM 522 CA PRO A 35 3.905 0.400 -3.322 1.00 0.00 C ATOM 523 C PRO A 35 3.625 0.266 -1.807 1.00 0.00 C ATOM 524 O PRO A 35 2.503 0.424 -1.362 1.00 0.00 O ATOM 525 CB PRO A 35 5.053 1.352 -3.603 1.00 0.00 C ATOM 526 CG PRO A 35 4.905 1.605 -5.055 1.00 0.00 C ATOM 527 CD PRO A 35 3.429 1.783 -5.267 1.00 0.00 C ATOM 0 HA PRO A 35 4.067 -0.650 -3.565 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.972 2.269 -3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.019 0.906 -3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.458 2.494 -5.360 1.00 0.00 H new ATOM 0 HG3 PRO A 35 5.291 0.772 -5.643 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.137 2.831 -5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.121 1.434 -6.253 1.00 0.00 H new ATOM 535 N THR A 36 4.652 -0.201 -1.063 1.00 0.00 N ATOM 536 CA THR A 36 4.559 -0.606 0.365 1.00 0.00 C ATOM 537 C THR A 36 5.922 -1.041 0.948 1.00 0.00 C ATOM 538 O THR A 36 6.531 -0.325 1.741 1.00 0.00 O ATOM 539 CB THR A 36 3.573 -1.759 0.584 1.00 0.00 C ATOM 540 OG1 THR A 36 2.239 -1.277 0.480 1.00 0.00 O ATOM 541 CG2 THR A 36 3.751 -2.411 1.952 1.00 0.00 C ATOM 0 H THR A 36 5.592 -0.311 -1.444 1.00 0.00 H new ATOM 0 HA THR A 36 4.205 0.287 0.881 1.00 0.00 H new ATOM 0 HB THR A 36 3.774 -2.507 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.246 -0.375 0.097 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.032 -3.223 2.065 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.763 -2.808 2.037 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.585 -1.669 2.733 1.00 0.00 H new ATOM 549 N MET A 37 6.406 -2.208 0.540 1.00 0.00 N ATOM 550 CA MET A 37 7.647 -2.763 1.078 1.00 0.00 C ATOM 551 C MET A 37 8.192 -3.842 0.149 1.00 0.00 C ATOM 552 O MET A 37 7.427 -4.555 -0.500 1.00 0.00 O ATOM 553 CB MET A 37 7.419 -3.339 2.480 1.00 0.00 C ATOM 554 CG MET A 37 8.666 -3.948 3.111 1.00 0.00 C ATOM 555 SD MET A 37 10.049 -2.792 3.178 1.00 0.00 S ATOM 556 CE MET A 37 11.297 -3.803 3.980 1.00 0.00 C ATOM 0 H MET A 37 5.957 -2.793 -0.165 1.00 0.00 H new ATOM 0 HA MET A 37 8.379 -1.958 1.150 1.00 0.00 H new ATOM 0 HB2 MET A 37 7.045 -2.548 3.130 1.00 0.00 H new ATOM 0 HB3 MET A 37 6.642 -4.102 2.426 1.00 0.00 H new ATOM 0 HG2 MET A 37 8.430 -4.284 4.121 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.962 -4.830 2.542 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.215 -3.226 4.093 1.00 0.00 H new ATOM 0 HE2 MET A 37 10.939 -4.112 4.962 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.496 -4.686 3.372 1.00 0.00 H new ATOM 566 N GLN A 38 9.512 -3.950 0.083 1.00 0.00 N ATOM 567 CA GLN A 38 10.158 -4.900 -0.809 1.00 0.00 C ATOM 568 C GLN A 38 10.365 -6.230 -0.092 1.00 0.00 C ATOM 569 O GLN A 38 11.469 -6.531 0.369 1.00 0.00 O ATOM 570 CB GLN A 38 11.497 -4.338 -1.309 1.00 0.00 C ATOM 571 CG GLN A 38 12.050 -5.057 -2.533 1.00 0.00 C ATOM 572 CD GLN A 38 11.184 -4.868 -3.765 1.00 0.00 C ATOM 573 OE1 GLN A 38 11.583 -4.098 -4.669 1.00 0.00 O ATOM 574 NE2 GLN A 38 10.101 -5.479 -3.833 1.00 0.00 N ATOM 0 H GLN A 38 10.157 -3.389 0.639 1.00 0.00 H new ATOM 0 HA GLN A 38 9.515 -5.068 -1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.370 -3.282 -1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.229 -4.398 -0.503 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.055 -4.691 -2.741 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.137 -6.121 -2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.815 -6.096 -3.073 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.500 -5.362 -4.649 1.00 0.00 H new ATOM 581 N ASP A 39 9.278 -6.996 0.015 1.00 0.00 N ATOM 582 CA ASP A 39 9.265 -8.283 0.718 1.00 0.00 C ATOM 583 C ASP A 39 9.796 -8.145 2.145 1.00 0.00 C ATOM 584 O ASP A 39 8.989 -7.819 3.044 1.00 0.00 O ATOM 585 CB ASP A 39 10.064 -9.345 -0.044 1.00 0.00 C ATOM 586 CG ASP A 39 9.984 -10.704 0.625 1.00 0.00 C ATOM 587 OD1 ASP A 39 8.855 -11.202 0.836 1.00 0.00 O ATOM 588 OD2 ASP A 39 11.045 -11.294 0.929 1.00 0.00 O ATOM 589 OXT ASP A 39 11.010 -8.353 2.368 1.00 0.00 O ATOM 0 H ASP A 39 8.375 -6.741 -0.386 1.00 0.00 H new ATOM 0 HA ASP A 39 8.226 -8.608 0.769 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.687 -9.420 -1.064 1.00 0.00 H new ATOM 0 HB3 ASP A 39 11.107 -9.035 -0.112 1.00 0.00 H new TER 594 ASP A 39