USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 280 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= 0.00568 X(o=0.11,f=0.1) USER MOD Set 1.2: A 28 SER OG : rot -81:sc= 0.102 USER MOD Set 2.1: A 23 ASN : amide:sc= 2.25 K(o=2.3,f=-8.5!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0 X(o=2.3,f=2.3) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0684 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.794! (180deg=-1.2!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0867 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -100:sc= 1.25 USER MOD Single : A 24 HIS : no HD1:sc= 1.08 K(o=1.1,f=-4.7!) USER MOD Single : A 29 THR OG1 : rot 49:sc= 0.571 USER MOD Single : A 30 GLN : amide:sc= -2.18 K(o=-2.2,f=-8.4!) USER MOD Single : A 32 HIS : no HD1:sc= -0.274 K(o=-0.27,f=-0.97) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.024 -15.197 -8.064 1.00 0.00 N ATOM 2 CA GLY A 1 1.204 -13.990 -8.325 1.00 0.00 C ATOM 3 C GLY A 1 0.372 -14.139 -9.578 1.00 0.00 C ATOM 4 O GLY A 1 0.655 -14.995 -10.414 1.00 0.00 O ATOM 0 H1 GLY A 1 1.654 -15.694 -7.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.984 -15.829 -8.889 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.010 -14.916 -7.891 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.549 -13.804 -7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.856 -13.122 -8.422 1.00 0.00 H new ATOM 10 N SER A 2 -0.648 -13.305 -9.719 1.00 0.00 N ATOM 11 CA SER A 2 -1.535 -13.377 -10.867 1.00 0.00 C ATOM 12 C SER A 2 -1.891 -11.975 -11.350 1.00 0.00 C ATOM 13 O SER A 2 -2.001 -11.056 -10.541 1.00 0.00 O ATOM 14 CB SER A 2 -2.805 -14.150 -10.498 1.00 0.00 C ATOM 15 OG SER A 2 -2.650 -14.822 -9.254 1.00 0.00 O ATOM 0 H SER A 2 -0.881 -12.570 -9.051 1.00 0.00 H new ATOM 0 HA SER A 2 -1.024 -13.902 -11.674 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.649 -13.463 -10.441 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.035 -14.874 -11.280 1.00 0.00 H new ATOM 0 HG SER A 2 -3.474 -15.307 -9.039 1.00 0.00 H new ATOM 21 N PRO A 3 -2.032 -11.793 -12.677 1.00 0.00 N ATOM 22 CA PRO A 3 -2.469 -10.519 -13.265 1.00 0.00 C ATOM 23 C PRO A 3 -3.799 -9.998 -12.685 1.00 0.00 C ATOM 24 O PRO A 3 -3.896 -8.811 -12.369 1.00 0.00 O ATOM 25 CB PRO A 3 -2.599 -10.836 -14.757 1.00 0.00 C ATOM 26 CG PRO A 3 -1.680 -11.986 -14.973 1.00 0.00 C ATOM 27 CD PRO A 3 -1.737 -12.800 -13.712 1.00 0.00 C ATOM 0 HA PRO A 3 -1.762 -9.718 -13.049 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.625 -11.092 -15.021 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.316 -9.981 -15.371 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.990 -12.578 -15.834 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.665 -11.643 -15.171 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -2.511 -13.566 -13.761 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.794 -13.312 -13.519 1.00 0.00 H new ATOM 35 N PRO A 4 -4.856 -10.843 -12.555 1.00 0.00 N ATOM 36 CA PRO A 4 -6.076 -10.455 -11.847 1.00 0.00 C ATOM 37 C PRO A 4 -5.874 -10.535 -10.339 1.00 0.00 C ATOM 38 O PRO A 4 -4.992 -11.255 -9.869 1.00 0.00 O ATOM 39 CB PRO A 4 -7.126 -11.483 -12.303 1.00 0.00 C ATOM 40 CG PRO A 4 -6.453 -12.331 -13.333 1.00 0.00 C ATOM 41 CD PRO A 4 -4.978 -12.205 -13.087 1.00 0.00 C ATOM 0 HA PRO A 4 -6.372 -9.429 -12.065 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.470 -12.088 -11.464 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.003 -10.987 -12.719 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.773 -13.370 -13.251 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.709 -11.997 -14.339 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.621 -12.951 -12.377 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.402 -12.335 -14.003 1.00 0.00 H new ATOM 49 N LEU A 5 -6.688 -9.801 -9.590 1.00 0.00 N ATOM 50 CA LEU A 5 -6.555 -9.740 -8.142 1.00 0.00 C ATOM 51 C LEU A 5 -6.783 -11.107 -7.503 1.00 0.00 C ATOM 52 O LEU A 5 -7.888 -11.650 -7.551 1.00 0.00 O ATOM 53 CB LEU A 5 -7.547 -8.732 -7.567 1.00 0.00 C ATOM 54 CG LEU A 5 -6.989 -7.804 -6.488 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.714 -7.126 -6.968 1.00 0.00 C ATOM 56 CD2 LEU A 5 -8.033 -6.770 -6.101 1.00 0.00 C ATOM 0 H LEU A 5 -7.451 -9.237 -9.965 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.537 -9.423 -7.914 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.933 -8.121 -8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.393 -9.278 -7.150 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.743 -8.399 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.334 -6.470 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.966 -7.883 -7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.928 -6.539 -7.861 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.627 -6.113 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.303 -6.180 -6.977 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.919 -7.274 -5.716 1.00 0.00 H new ATOM 68 N PRO A 6 -5.733 -11.680 -6.900 1.00 0.00 N ATOM 69 CA PRO A 6 -5.818 -12.957 -6.190 1.00 0.00 C ATOM 70 C PRO A 6 -6.589 -12.821 -4.876 1.00 0.00 C ATOM 71 O PRO A 6 -6.752 -11.713 -4.361 1.00 0.00 O ATOM 72 CB PRO A 6 -4.348 -13.325 -5.915 1.00 0.00 C ATOM 73 CG PRO A 6 -3.538 -12.381 -6.741 1.00 0.00 C ATOM 74 CD PRO A 6 -4.367 -11.141 -6.876 1.00 0.00 C ATOM 0 HA PRO A 6 -6.350 -13.713 -6.768 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.110 -13.223 -4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.145 -14.360 -6.190 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.583 -12.163 -6.262 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.314 -12.810 -7.718 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.214 -10.457 -6.041 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.131 -10.591 -7.787 1.00 0.00 H new ATOM 82 N PRO A 7 -7.090 -13.937 -4.327 1.00 0.00 N ATOM 83 CA PRO A 7 -7.809 -13.937 -3.047 1.00 0.00 C ATOM 84 C PRO A 7 -6.946 -13.401 -1.904 1.00 0.00 C ATOM 85 O PRO A 7 -5.749 -13.690 -1.823 1.00 0.00 O ATOM 86 CB PRO A 7 -8.143 -15.413 -2.819 1.00 0.00 C ATOM 87 CG PRO A 7 -8.073 -16.039 -4.169 1.00 0.00 C ATOM 88 CD PRO A 7 -7.011 -15.286 -4.912 1.00 0.00 C ATOM 0 HA PRO A 7 -8.687 -13.292 -3.073 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.434 -15.876 -2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.134 -15.530 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.824 -17.098 -4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.032 -15.971 -4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.026 -15.731 -4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.202 -15.272 -5.985 1.00 0.00 H new ATOM 96 N GLY A 8 -7.558 -12.617 -1.028 1.00 0.00 N ATOM 97 CA GLY A 8 -6.828 -12.019 0.070 1.00 0.00 C ATOM 98 C GLY A 8 -6.349 -10.626 -0.261 1.00 0.00 C ATOM 99 O GLY A 8 -5.829 -9.927 0.601 1.00 0.00 O ATOM 0 H GLY A 8 -8.551 -12.384 -1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.467 -11.983 0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.973 -12.646 0.321 1.00 0.00 H new ATOM 103 N TRP A 9 -6.534 -10.216 -1.507 1.00 0.00 N ATOM 104 CA TRP A 9 -6.101 -8.899 -1.949 1.00 0.00 C ATOM 105 C TRP A 9 -7.276 -7.931 -1.999 1.00 0.00 C ATOM 106 O TRP A 9 -8.368 -8.284 -2.457 1.00 0.00 O ATOM 107 CB TRP A 9 -5.443 -8.988 -3.322 1.00 0.00 C ATOM 108 CG TRP A 9 -4.059 -9.556 -3.285 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.689 -10.841 -3.545 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.861 -8.848 -2.968 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.328 -10.972 -3.419 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.797 -9.761 -3.065 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.588 -7.529 -2.617 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.477 -9.393 -2.821 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.281 -7.163 -2.377 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.237 -8.089 -2.481 1.00 0.00 C ATOM 0 H TRP A 9 -6.982 -10.778 -2.231 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.373 -8.524 -1.230 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.063 -9.604 -3.974 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.407 -7.992 -3.764 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.366 -11.639 -3.811 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.799 -11.832 -3.565 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.386 -6.806 -2.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.328 -10.109 -2.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.058 -6.142 -2.103 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.777 -7.769 -2.290 1.00 0.00 H new ATOM 127 N GLU A 10 -7.053 -6.720 -1.513 1.00 0.00 N ATOM 128 CA GLU A 10 -8.082 -5.696 -1.482 1.00 0.00 C ATOM 129 C GLU A 10 -7.515 -4.355 -1.945 1.00 0.00 C ATOM 130 O GLU A 10 -6.398 -3.996 -1.589 1.00 0.00 O ATOM 131 CB GLU A 10 -8.633 -5.572 -0.062 1.00 0.00 C ATOM 132 CG GLU A 10 -9.912 -4.763 0.033 1.00 0.00 C ATOM 133 CD GLU A 10 -9.999 -3.960 1.314 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.100 -4.087 2.169 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.971 -3.197 1.476 1.00 0.00 O ATOM 0 H GLU A 10 -6.156 -6.421 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.887 -5.980 -2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.816 -6.571 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.875 -5.111 0.572 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.974 -4.087 -0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.768 -5.435 -0.029 1.00 0.00 H new ATOM 142 N GLU A 11 -8.277 -3.628 -2.746 1.00 0.00 N ATOM 143 CA GLU A 11 -7.871 -2.298 -3.182 1.00 0.00 C ATOM 144 C GLU A 11 -8.137 -1.280 -2.076 1.00 0.00 C ATOM 145 O GLU A 11 -9.290 -0.997 -1.739 1.00 0.00 O ATOM 146 CB GLU A 11 -8.621 -1.907 -4.454 1.00 0.00 C ATOM 147 CG GLU A 11 -7.936 -0.822 -5.264 1.00 0.00 C ATOM 148 CD GLU A 11 -8.809 -0.305 -6.390 1.00 0.00 C ATOM 149 OE1 GLU A 11 -9.892 0.253 -6.102 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.420 -0.462 -7.569 1.00 0.00 O ATOM 0 H GLU A 11 -9.180 -3.934 -3.108 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.803 -2.310 -3.398 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.742 -2.792 -5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.621 -1.568 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.668 0.005 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.007 -1.213 -5.678 1.00 0.00 H new ATOM 157 N LYS A 12 -7.071 -0.737 -1.515 1.00 0.00 N ATOM 158 CA LYS A 12 -7.177 0.182 -0.391 1.00 0.00 C ATOM 159 C LYS A 12 -6.431 1.474 -0.686 1.00 0.00 C ATOM 160 O LYS A 12 -5.293 1.458 -1.136 1.00 0.00 O ATOM 161 CB LYS A 12 -6.622 -0.471 0.875 1.00 0.00 C ATOM 162 CG LYS A 12 -7.691 -1.091 1.758 1.00 0.00 C ATOM 163 CD LYS A 12 -7.446 -0.790 3.229 1.00 0.00 C ATOM 164 CE LYS A 12 -8.403 -1.564 4.124 1.00 0.00 C ATOM 165 NZ LYS A 12 -9.759 -1.671 3.525 1.00 0.00 N ATOM 0 H LYS A 12 -6.115 -0.917 -1.821 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.229 0.419 -0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.905 -1.241 0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.076 0.277 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.670 -0.711 1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.709 -2.170 1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.418 -1.045 3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.564 0.279 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.005 -2.563 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.472 -1.071 5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.449 -1.905 4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.017 -0.764 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.761 -2.418 2.802 1.00 0.00 H new ATOM 179 N VAL A 13 -7.078 2.593 -0.436 1.00 0.00 N ATOM 180 CA VAL A 13 -6.473 3.886 -0.710 1.00 0.00 C ATOM 181 C VAL A 13 -5.809 4.453 0.541 1.00 0.00 C ATOM 182 O VAL A 13 -6.374 4.415 1.639 1.00 0.00 O ATOM 183 CB VAL A 13 -7.508 4.895 -1.290 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.583 6.177 -0.478 1.00 0.00 C ATOM 185 CG2 VAL A 13 -7.181 5.223 -2.734 1.00 0.00 C ATOM 0 H VAL A 13 -8.019 2.637 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.704 3.731 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.483 4.411 -1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.318 6.847 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.878 5.943 0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.607 6.662 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.915 5.929 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.187 5.666 -2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.206 4.310 -3.329 1.00 0.00 H new ATOM 195 N ASP A 14 -4.590 4.940 0.368 1.00 0.00 N ATOM 196 CA ASP A 14 -3.896 5.662 1.420 1.00 0.00 C ATOM 197 C ASP A 14 -4.329 7.125 1.382 1.00 0.00 C ATOM 198 O ASP A 14 -4.729 7.622 0.327 1.00 0.00 O ATOM 199 CB ASP A 14 -2.379 5.539 1.234 1.00 0.00 C ATOM 200 CG ASP A 14 -1.595 6.456 2.149 1.00 0.00 C ATOM 201 OD1 ASP A 14 -1.292 6.057 3.290 1.00 0.00 O ATOM 202 OD2 ASP A 14 -1.284 7.585 1.727 1.00 0.00 O ATOM 0 H ASP A 14 -4.059 4.847 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.150 5.237 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.078 4.508 1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.126 5.765 0.198 1.00 0.00 H new ATOM 207 N ASN A 15 -4.239 7.817 2.512 1.00 0.00 N ATOM 208 CA ASN A 15 -4.761 9.182 2.621 1.00 0.00 C ATOM 209 C ASN A 15 -3.963 10.182 1.780 1.00 0.00 C ATOM 210 O ASN A 15 -4.369 11.333 1.633 1.00 0.00 O ATOM 211 CB ASN A 15 -4.803 9.638 4.084 1.00 0.00 C ATOM 212 CG ASN A 15 -3.430 9.940 4.651 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.686 9.030 5.006 1.00 0.00 O ATOM 214 ND2 ASN A 15 -3.094 11.214 4.758 1.00 0.00 N ATOM 0 H ASN A 15 -3.811 7.460 3.366 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.777 9.159 2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.426 10.529 4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.276 8.863 4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.187 11.471 5.147 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.742 11.940 4.451 1.00 0.00 H new ATOM 221 N LEU A 16 -2.831 9.751 1.234 1.00 0.00 N ATOM 222 CA LEU A 16 -2.082 10.578 0.294 1.00 0.00 C ATOM 223 C LEU A 16 -2.721 10.508 -1.089 1.00 0.00 C ATOM 224 O LEU A 16 -2.353 11.255 -1.996 1.00 0.00 O ATOM 225 CB LEU A 16 -0.625 10.122 0.209 1.00 0.00 C ATOM 226 CG LEU A 16 0.411 11.235 0.334 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.030 11.224 1.720 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.482 11.084 -0.736 1.00 0.00 C ATOM 0 H LEU A 16 -2.414 8.840 1.424 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.105 11.607 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.444 9.389 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.475 9.613 -0.743 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.085 12.194 0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.767 12.023 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.251 11.377 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.516 10.264 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.214 11.885 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.979 10.121 -0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.021 11.137 -1.722 1.00 0.00 H new ATOM 240 N GLY A 17 -3.682 9.607 -1.240 1.00 0.00 N ATOM 241 CA GLY A 17 -4.359 9.440 -2.508 1.00 0.00 C ATOM 242 C GLY A 17 -3.712 8.373 -3.360 1.00 0.00 C ATOM 243 O GLY A 17 -3.745 8.442 -4.589 1.00 0.00 O ATOM 0 H GLY A 17 -4.006 8.985 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.402 9.179 -2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.355 10.387 -3.048 1.00 0.00 H new ATOM 247 N ARG A 18 -3.130 7.375 -2.712 1.00 0.00 N ATOM 248 CA ARG A 18 -2.472 6.291 -3.425 1.00 0.00 C ATOM 249 C ARG A 18 -3.278 5.014 -3.268 1.00 0.00 C ATOM 250 O ARG A 18 -3.299 4.409 -2.193 1.00 0.00 O ATOM 251 CB ARG A 18 -1.026 6.075 -2.939 1.00 0.00 C ATOM 252 CG ARG A 18 -0.489 7.190 -2.054 1.00 0.00 C ATOM 253 CD ARG A 18 0.732 7.857 -2.672 1.00 0.00 C ATOM 254 NE ARG A 18 0.393 8.618 -3.877 1.00 0.00 N ATOM 255 CZ ARG A 18 1.048 8.516 -5.035 1.00 0.00 C ATOM 256 NH1 ARG A 18 2.081 7.686 -5.149 1.00 0.00 N ATOM 257 NH2 ARG A 18 0.674 9.251 -6.076 1.00 0.00 N ATOM 0 H ARG A 18 -3.100 7.293 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.420 6.565 -4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.977 5.135 -2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.375 5.971 -3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.268 7.935 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.227 6.785 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.190 8.522 -1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.473 7.097 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.393 9.266 -3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.375 7.125 -4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.579 7.611 -6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.114 9.893 -5.990 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.175 9.173 -6.961 1.00 0.00 H new ATOM 271 N THR A 19 -3.984 4.645 -4.325 1.00 0.00 N ATOM 272 CA THR A 19 -4.731 3.403 -4.352 1.00 0.00 C ATOM 273 C THR A 19 -3.781 2.217 -4.374 1.00 0.00 C ATOM 274 O THR A 19 -3.281 1.831 -5.434 1.00 0.00 O ATOM 275 CB THR A 19 -5.647 3.334 -5.590 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.804 4.648 -6.152 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.008 2.758 -5.227 1.00 0.00 C ATOM 0 H THR A 19 -4.054 5.195 -5.181 1.00 0.00 H new ATOM 0 HA THR A 19 -5.346 3.367 -3.453 1.00 0.00 H new ATOM 0 HB THR A 19 -5.184 2.677 -6.326 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.385 4.600 -6.939 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.636 2.720 -6.117 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.882 1.752 -4.828 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.482 3.390 -4.476 1.00 0.00 H new ATOM 285 N TYR A 20 -3.508 1.656 -3.211 1.00 0.00 N ATOM 286 CA TYR A 20 -2.644 0.505 -3.140 1.00 0.00 C ATOM 287 C TYR A 20 -3.464 -0.757 -2.971 1.00 0.00 C ATOM 288 O TYR A 20 -4.681 -0.710 -2.801 1.00 0.00 O ATOM 289 CB TYR A 20 -1.592 0.646 -2.024 1.00 0.00 C ATOM 290 CG TYR A 20 -2.139 0.695 -0.609 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.495 1.904 -0.023 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.277 -0.462 0.149 1.00 0.00 C ATOM 293 CE1 TYR A 20 -2.974 1.959 1.274 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.759 -0.415 1.445 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.105 0.798 2.003 1.00 0.00 C ATOM 296 OH TYR A 20 -3.576 0.854 3.298 1.00 0.00 O ATOM 0 H TYR A 20 -3.870 1.978 -2.314 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.097 0.437 -4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.897 -0.190 -2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.017 1.555 -2.204 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.396 2.818 -0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.003 -1.414 -0.281 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.244 2.908 1.713 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.864 -1.325 2.018 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.610 -0.051 3.673 1.00 0.00 H new ATOM 306 N TYR A 21 -2.801 -1.882 -3.046 1.00 0.00 N ATOM 307 CA TYR A 21 -3.470 -3.151 -2.952 1.00 0.00 C ATOM 308 C TYR A 21 -2.950 -3.889 -1.742 1.00 0.00 C ATOM 309 O TYR A 21 -1.773 -4.239 -1.661 1.00 0.00 O ATOM 310 CB TYR A 21 -3.288 -3.942 -4.247 1.00 0.00 C ATOM 311 CG TYR A 21 -4.057 -3.329 -5.399 1.00 0.00 C ATOM 312 CD1 TYR A 21 -3.608 -2.170 -6.026 1.00 0.00 C ATOM 313 CD2 TYR A 21 -5.246 -3.889 -5.841 1.00 0.00 C ATOM 314 CE1 TYR A 21 -4.320 -1.594 -7.061 1.00 0.00 C ATOM 315 CE2 TYR A 21 -5.967 -3.316 -6.874 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.499 -2.170 -7.479 1.00 0.00 C ATOM 317 OH TYR A 21 -6.216 -1.593 -8.504 1.00 0.00 O ATOM 0 H TYR A 21 -1.791 -1.943 -3.173 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.543 -3.008 -2.824 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.229 -3.984 -4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.621 -4.969 -4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.686 -1.713 -5.698 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.616 -4.788 -5.371 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.954 -0.697 -7.539 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.892 -3.765 -7.204 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.958 -1.072 -8.131 1.00 0.00 H new ATOM 327 N VAL A 22 -3.838 -4.069 -0.789 1.00 0.00 N ATOM 328 CA VAL A 22 -3.491 -4.612 0.502 1.00 0.00 C ATOM 329 C VAL A 22 -3.924 -6.065 0.603 1.00 0.00 C ATOM 330 O VAL A 22 -5.028 -6.425 0.201 1.00 0.00 O ATOM 331 CB VAL A 22 -4.144 -3.769 1.626 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.645 -3.967 1.675 1.00 0.00 C ATOM 333 CG2 VAL A 22 -3.537 -4.075 2.979 1.00 0.00 C ATOM 0 H VAL A 22 -4.827 -3.841 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.408 -4.571 0.620 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.943 -2.725 1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.066 -3.359 2.476 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.083 -3.667 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.868 -5.018 1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.021 -3.464 3.741 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.682 -5.130 3.213 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.470 -3.851 2.958 1.00 0.00 H new ATOM 343 N ASN A 23 -3.040 -6.907 1.091 1.00 0.00 N ATOM 344 CA ASN A 23 -3.407 -8.281 1.365 1.00 0.00 C ATOM 345 C ASN A 23 -4.012 -8.355 2.762 1.00 0.00 C ATOM 346 O ASN A 23 -3.699 -7.535 3.619 1.00 0.00 O ATOM 347 CB ASN A 23 -2.204 -9.223 1.248 1.00 0.00 C ATOM 348 CG ASN A 23 -2.616 -10.672 1.063 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.037 -11.337 2.009 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.495 -11.176 -0.152 1.00 0.00 N ATOM 0 H ASN A 23 -2.071 -6.669 1.305 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.137 -8.606 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.585 -8.914 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.589 -9.135 2.144 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.754 -12.146 -0.330 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.142 -10.595 -0.912 1.00 0.00 H new ATOM 357 N HIS A 24 -4.890 -9.312 2.990 1.00 0.00 N ATOM 358 CA HIS A 24 -5.562 -9.422 4.276 1.00 0.00 C ATOM 359 C HIS A 24 -4.992 -10.560 5.109 1.00 0.00 C ATOM 360 O HIS A 24 -5.038 -10.527 6.336 1.00 0.00 O ATOM 361 CB HIS A 24 -7.063 -9.613 4.071 1.00 0.00 C ATOM 362 CG HIS A 24 -7.798 -8.319 3.916 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.074 -8.112 4.385 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.412 -7.153 3.350 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.443 -6.876 4.111 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.454 -6.272 3.483 1.00 0.00 N ATOM 0 H HIS A 24 -5.156 -10.022 2.308 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.392 -8.495 4.823 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.229 -10.228 3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.474 -10.159 4.920 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.460 -6.953 2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.396 -6.433 4.360 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.462 -5.308 3.151 1.00 0.00 H new ATOM 375 N ASN A 25 -4.437 -11.557 4.440 1.00 0.00 N ATOM 376 CA ASN A 25 -3.892 -12.717 5.129 1.00 0.00 C ATOM 377 C ASN A 25 -2.374 -12.578 5.292 1.00 0.00 C ATOM 378 O ASN A 25 -1.801 -13.024 6.288 1.00 0.00 O ATOM 379 CB ASN A 25 -4.284 -13.999 4.375 1.00 0.00 C ATOM 380 CG ASN A 25 -3.104 -14.805 3.875 1.00 0.00 C ATOM 381 OD1 ASN A 25 -2.549 -15.633 4.596 1.00 0.00 O ATOM 382 ND2 ASN A 25 -2.734 -14.584 2.625 1.00 0.00 N ATOM 0 H ASN A 25 -4.352 -11.588 3.424 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.314 -12.781 6.132 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.886 -14.626 5.033 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.913 -13.731 3.526 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.959 -15.111 2.222 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.224 -13.887 2.064 1.00 0.00 H new ATOM 389 N ASN A 26 -1.731 -11.942 4.322 1.00 0.00 N ATOM 390 CA ASN A 26 -0.302 -11.646 4.413 1.00 0.00 C ATOM 391 C ASN A 26 -0.093 -10.178 4.769 1.00 0.00 C ATOM 392 O ASN A 26 0.931 -9.798 5.333 1.00 0.00 O ATOM 393 CB ASN A 26 0.401 -11.972 3.092 1.00 0.00 C ATOM 394 CG ASN A 26 1.904 -12.093 3.253 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.648 -11.145 2.999 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.360 -13.267 3.658 1.00 0.00 N ATOM 0 H ASN A 26 -2.174 -11.620 3.461 1.00 0.00 H new ATOM 0 HA ASN A 26 0.131 -12.267 5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.004 -12.906 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.178 -11.193 2.363 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.363 -13.413 3.771 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.708 -14.026 3.858 1.00 0.00 H new ATOM 403 N ARG A 27 -1.097 -9.372 4.441 1.00 0.00 N ATOM 404 CA ARG A 27 -1.101 -7.932 4.711 1.00 0.00 C ATOM 405 C ARG A 27 0.095 -7.215 4.087 1.00 0.00 C ATOM 406 O ARG A 27 0.807 -6.465 4.754 1.00 0.00 O ATOM 407 CB ARG A 27 -1.175 -7.638 6.212 1.00 0.00 C ATOM 408 CG ARG A 27 -2.249 -8.427 6.942 1.00 0.00 C ATOM 409 CD ARG A 27 -3.578 -7.692 6.916 1.00 0.00 C ATOM 410 NE ARG A 27 -3.749 -6.818 8.074 1.00 0.00 N ATOM 411 CZ ARG A 27 -4.510 -7.119 9.124 1.00 0.00 C ATOM 412 NH1 ARG A 27 -5.147 -8.289 9.173 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.624 -6.258 10.127 1.00 0.00 N ATOM 0 H ARG A 27 -1.943 -9.701 3.975 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.001 -7.539 4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.207 -7.857 6.663 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.360 -6.573 6.355 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.363 -9.407 6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.943 -8.595 7.974 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.646 -7.100 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.391 -8.417 6.887 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.256 -5.925 8.078 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.051 -8.954 8.406 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.730 -8.519 9.978 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.129 -5.367 10.093 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.207 -6.487 10.932 1.00 0.00 H new ATOM 427 N SER A 28 0.319 -7.468 2.809 1.00 0.00 N ATOM 428 CA SER A 28 1.267 -6.693 2.029 1.00 0.00 C ATOM 429 C SER A 28 0.570 -5.444 1.492 1.00 0.00 C ATOM 430 O SER A 28 -0.602 -5.504 1.123 1.00 0.00 O ATOM 431 CB SER A 28 1.798 -7.551 0.884 1.00 0.00 C ATOM 432 OG SER A 28 1.317 -8.885 0.995 1.00 0.00 O ATOM 0 H SER A 28 -0.147 -8.210 2.287 1.00 0.00 H new ATOM 0 HA SER A 28 2.107 -6.386 2.652 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.489 -7.125 -0.071 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.888 -7.549 0.896 1.00 0.00 H new ATOM 0 HG SER A 28 1.862 -9.376 1.645 1.00 0.00 H new ATOM 438 N THR A 29 1.275 -4.320 1.462 1.00 0.00 N ATOM 439 CA THR A 29 0.668 -3.055 1.061 1.00 0.00 C ATOM 440 C THR A 29 1.469 -2.389 -0.059 1.00 0.00 C ATOM 441 O THR A 29 2.263 -1.477 0.180 1.00 0.00 O ATOM 442 CB THR A 29 0.551 -2.086 2.256 1.00 0.00 C ATOM 443 OG1 THR A 29 1.839 -1.871 2.842 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.399 -2.631 3.308 1.00 0.00 C ATOM 0 H THR A 29 2.263 -4.257 1.709 1.00 0.00 H new ATOM 0 HA THR A 29 -0.333 -3.283 0.694 1.00 0.00 H new ATOM 0 HB THR A 29 0.155 -1.140 1.886 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.486 -1.652 2.139 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.463 -1.929 4.139 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.388 -2.766 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.029 -3.590 3.671 1.00 0.00 H new ATOM 452 N GLN A 30 1.261 -2.860 -1.276 1.00 0.00 N ATOM 453 CA GLN A 30 1.961 -2.329 -2.443 1.00 0.00 C ATOM 454 C GLN A 30 1.018 -1.468 -3.269 1.00 0.00 C ATOM 455 O GLN A 30 -0.163 -1.778 -3.379 1.00 0.00 O ATOM 456 CB GLN A 30 2.520 -3.461 -3.316 1.00 0.00 C ATOM 457 CG GLN A 30 1.614 -4.675 -3.409 1.00 0.00 C ATOM 458 CD GLN A 30 0.927 -4.787 -4.746 1.00 0.00 C ATOM 459 OE1 GLN A 30 -0.021 -4.063 -5.036 1.00 0.00 O ATOM 460 NE2 GLN A 30 1.408 -5.690 -5.573 1.00 0.00 N ATOM 0 H GLN A 30 0.609 -3.615 -1.487 1.00 0.00 H new ATOM 0 HA GLN A 30 2.794 -1.723 -2.088 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.699 -3.077 -4.320 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.486 -3.771 -2.916 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.201 -5.576 -3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.862 -4.623 -2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.198 -6.271 -5.291 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.991 -5.809 -6.496 1.00 0.00 H new ATOM 469 N TRP A 31 1.527 -0.398 -3.856 1.00 0.00 N ATOM 470 CA TRP A 31 0.695 0.452 -4.691 1.00 0.00 C ATOM 471 C TRP A 31 0.932 0.192 -6.173 1.00 0.00 C ATOM 472 O TRP A 31 0.673 1.061 -7.004 1.00 0.00 O ATOM 473 CB TRP A 31 0.903 1.950 -4.400 1.00 0.00 C ATOM 474 CG TRP A 31 1.894 2.282 -3.328 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.228 2.082 -3.378 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.625 2.915 -2.072 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.820 2.519 -2.218 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.853 3.042 -1.401 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.467 3.379 -1.447 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.953 3.614 -0.136 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.567 3.951 -0.195 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.802 4.063 0.449 1.00 0.00 C ATOM 0 H TRP A 31 2.499 -0.100 -3.772 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.334 0.193 -4.441 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.219 2.438 -5.322 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.059 2.382 -4.124 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.755 1.641 -4.211 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.815 2.463 -2.001 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.492 3.292 -1.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.906 3.700 0.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.323 4.318 0.295 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.848 4.514 1.429 1.00 0.00 H new ATOM 493 N HIS A 32 1.409 -1.000 -6.519 1.00 0.00 N ATOM 494 CA HIS A 32 1.680 -1.296 -7.923 1.00 0.00 C ATOM 495 C HIS A 32 0.776 -2.406 -8.446 1.00 0.00 C ATOM 496 O HIS A 32 0.838 -2.749 -9.623 1.00 0.00 O ATOM 497 CB HIS A 32 3.163 -1.635 -8.151 1.00 0.00 C ATOM 498 CG HIS A 32 3.607 -2.970 -7.628 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.187 -3.127 -6.392 1.00 0.00 N ATOM 500 CD2 HIS A 32 3.585 -4.203 -8.192 1.00 0.00 C ATOM 501 CE1 HIS A 32 4.504 -4.396 -6.215 1.00 0.00 C ATOM 502 NE2 HIS A 32 4.150 -5.073 -7.292 1.00 0.00 N ATOM 0 H HIS A 32 1.612 -1.758 -5.868 1.00 0.00 H new ATOM 0 HA HIS A 32 1.456 -0.394 -8.492 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.366 -1.597 -9.221 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.771 -0.860 -7.684 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.196 -4.454 -9.168 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.974 -4.811 -5.336 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.275 -6.076 -7.432 1.00 0.00 H new ATOM 511 N ARG A 33 -0.053 -2.953 -7.558 1.00 0.00 N ATOM 512 CA ARG A 33 -1.034 -3.982 -7.914 1.00 0.00 C ATOM 513 C ARG A 33 -0.366 -5.302 -8.309 1.00 0.00 C ATOM 514 O ARG A 33 0.610 -5.325 -9.054 1.00 0.00 O ATOM 515 CB ARG A 33 -1.946 -3.491 -9.046 1.00 0.00 C ATOM 516 CG ARG A 33 -3.196 -4.333 -9.235 1.00 0.00 C ATOM 517 CD ARG A 33 -4.102 -3.756 -10.313 1.00 0.00 C ATOM 518 NE ARG A 33 -3.611 -4.034 -11.663 1.00 0.00 N ATOM 519 CZ ARG A 33 -3.722 -5.217 -12.272 1.00 0.00 C ATOM 520 NH1 ARG A 33 -4.304 -6.237 -11.651 1.00 0.00 N ATOM 521 NH2 ARG A 33 -3.259 -5.373 -13.505 1.00 0.00 N ATOM 0 H ARG A 33 -0.065 -2.697 -6.571 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.637 -4.171 -7.026 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.240 -2.461 -8.842 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.381 -3.483 -9.978 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.913 -5.351 -9.503 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.742 -4.392 -8.293 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.104 -4.170 -10.201 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.186 -2.678 -10.175 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.155 -3.276 -12.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.668 -6.118 -10.706 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.387 -7.139 -12.120 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.819 -4.590 -13.987 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.343 -6.276 -13.971 1.00 0.00 H new ATOM 535 N PRO A 34 -0.871 -6.423 -7.784 1.00 0.00 N ATOM 536 CA PRO A 34 -0.401 -7.753 -8.174 1.00 0.00 C ATOM 537 C PRO A 34 -0.598 -7.998 -9.666 1.00 0.00 C ATOM 538 O PRO A 34 -1.724 -8.132 -10.139 1.00 0.00 O ATOM 539 CB PRO A 34 -1.273 -8.710 -7.354 1.00 0.00 C ATOM 540 CG PRO A 34 -1.809 -7.885 -6.233 1.00 0.00 C ATOM 541 CD PRO A 34 -1.929 -6.486 -6.764 1.00 0.00 C ATOM 0 HA PRO A 34 0.665 -7.882 -7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.080 -9.124 -7.959 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.690 -9.552 -6.980 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.777 -8.260 -5.902 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.142 -7.919 -5.371 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.914 -6.301 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.778 -5.743 -5.981 1.00 0.00 H new ATOM 549 N SER A 35 0.501 -8.007 -10.404 1.00 0.00 N ATOM 550 CA SER A 35 0.466 -8.285 -11.830 1.00 0.00 C ATOM 551 C SER A 35 1.712 -9.069 -12.230 1.00 0.00 C ATOM 552 O SER A 35 2.540 -9.402 -11.377 1.00 0.00 O ATOM 553 CB SER A 35 0.374 -6.975 -12.628 1.00 0.00 C ATOM 554 OG SER A 35 0.560 -5.842 -11.791 1.00 0.00 O ATOM 0 H SER A 35 1.434 -7.824 -10.035 1.00 0.00 H new ATOM 0 HA SER A 35 -0.416 -8.884 -12.056 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.127 -6.974 -13.416 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.599 -6.912 -13.116 1.00 0.00 H new ATOM 0 HG SER A 35 0.497 -5.025 -12.328 1.00 0.00 H new ATOM 560 N LEU A 36 1.845 -9.374 -13.508 1.00 0.00 N ATOM 561 CA LEU A 36 3.031 -10.052 -14.000 1.00 0.00 C ATOM 562 C LEU A 36 3.730 -9.182 -15.030 1.00 0.00 C ATOM 563 O LEU A 36 4.737 -8.531 -14.678 1.00 0.00 O ATOM 564 CB LEU A 36 2.671 -11.411 -14.606 1.00 0.00 C ATOM 565 CG LEU A 36 3.034 -12.631 -13.751 1.00 0.00 C ATOM 566 CD1 LEU A 36 4.324 -12.392 -12.982 1.00 0.00 C ATOM 567 CD2 LEU A 36 1.899 -12.961 -12.796 1.00 0.00 C ATOM 568 OXT LEU A 36 3.245 -9.123 -16.181 1.00 0.00 O ATOM 0 H LEU A 36 1.148 -9.164 -14.223 1.00 0.00 H new ATOM 0 HA LEU A 36 3.706 -10.225 -13.162 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.598 -11.431 -14.799 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.170 -11.503 -15.570 1.00 0.00 H new ATOM 0 HG LEU A 36 3.190 -13.480 -14.416 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.559 -13.272 -12.384 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.136 -12.203 -13.684 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.202 -11.530 -12.327 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.170 -13.829 -12.195 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.715 -12.109 -12.141 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.996 -13.182 -13.366 1.00 0.00 H new TER 580 LEU A 36