USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -2.52! C(o=-8.2!,f=-9.3!) USER MOD Set 1.2: A 49 ASN : amide:sc= -1.68 K(o=-8.2,f=-13!) USER MOD Set 1.3: A 51 ASN : amide:sc= -1.74! K(o=-8.2!,f=-6.8) USER MOD Set 1.4: A 52 SER OG : rot -132:sc= -2.22! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.77) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.186) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0718 USER MOD Single : A 20 SER OG : rot 180:sc=5.71e-05 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc=-0.00786 (180deg=-0.195) USER MOD Single : A 30 GLN : amide:sc= -0.614 K(o=-0.61,f=-0.098) USER MOD Single : A 34 ASN : amide:sc= -0.514 X(o=-0.51,f=-0.85) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.776 -0.455 4.631 1.00 0.00 N ATOM 55 CA TRP A 4 1.376 -0.444 4.118 1.00 0.00 C ATOM 56 C TRP A 4 1.289 0.512 2.928 1.00 0.00 C ATOM 57 O TRP A 4 2.182 1.302 2.695 1.00 0.00 O ATOM 58 CB TRP A 4 0.433 0.004 5.234 1.00 0.00 C ATOM 59 CG TRP A 4 0.502 -0.998 6.341 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.547 -1.144 7.189 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.481 -2.001 6.726 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.271 -2.173 8.071 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.034 -2.734 7.830 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.761 -2.347 6.233 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.695 -3.776 8.422 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.496 -3.394 6.828 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.964 -4.106 7.919 1.00 0.00 C ATOM 0 HA TRP A 4 1.085 -1.443 3.793 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.718 0.991 5.598 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.587 0.085 4.859 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.450 -0.552 7.179 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.905 -2.480 8.809 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.178 -1.806 5.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.283 -4.321 9.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.472 -3.650 6.444 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.532 -4.907 8.370 1.00 0.00 H new ATOM 78 N VAL A 5 0.231 0.434 2.159 1.00 0.00 N ATOM 79 CA VAL A 5 0.096 1.324 0.963 1.00 0.00 C ATOM 80 C VAL A 5 -1.342 1.840 0.855 1.00 0.00 C ATOM 81 O VAL A 5 -2.247 1.318 1.476 1.00 0.00 O ATOM 82 CB VAL A 5 0.445 0.519 -0.291 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.638 1.465 -1.477 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.740 -0.264 -0.051 1.00 0.00 C ATOM 0 H VAL A 5 -0.547 -0.209 2.308 1.00 0.00 H new ATOM 0 HA VAL A 5 0.770 2.175 1.062 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.368 -0.174 -0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.886 0.887 -2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.282 2.022 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.448 2.161 -1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.989 -0.838 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.550 0.431 0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.604 -0.943 0.790 1.00 0.00 H new ATOM 94 N SER A 6 -1.554 2.868 0.065 1.00 0.00 N ATOM 95 CA SER A 6 -2.928 3.445 -0.106 1.00 0.00 C ATOM 96 C SER A 6 -3.428 3.141 -1.538 1.00 0.00 C ATOM 97 O SER A 6 -2.622 2.999 -2.436 1.00 0.00 O ATOM 98 CB SER A 6 -2.845 4.963 0.095 1.00 0.00 C ATOM 99 OG SER A 6 -2.824 5.249 1.488 1.00 0.00 O ATOM 0 H SER A 6 -0.826 3.337 -0.474 1.00 0.00 H new ATOM 0 HA SER A 6 -3.617 3.010 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.948 5.357 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.698 5.452 -0.376 1.00 0.00 H new ATOM 0 HG SER A 6 -2.769 6.218 1.622 1.00 0.00 H new ATOM 105 N PRO A 7 -4.736 3.055 -1.730 1.00 0.00 N ATOM 106 CA PRO A 7 -5.302 2.777 -3.069 1.00 0.00 C ATOM 107 C PRO A 7 -4.781 3.793 -4.100 1.00 0.00 C ATOM 108 O PRO A 7 -4.400 3.439 -5.198 1.00 0.00 O ATOM 109 CB PRO A 7 -6.836 2.904 -2.888 1.00 0.00 C ATOM 110 CG PRO A 7 -7.107 3.209 -1.386 1.00 0.00 C ATOM 111 CD PRO A 7 -5.745 3.219 -0.658 1.00 0.00 C ATOM 0 HA PRO A 7 -5.018 1.793 -3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.232 3.700 -3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.335 1.983 -3.188 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.608 4.171 -1.275 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.766 2.455 -0.955 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.595 4.152 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.681 2.411 0.071 1.00 0.00 H new ATOM 119 N LYS A 8 -4.785 5.052 -3.759 1.00 0.00 N ATOM 120 CA LYS A 8 -4.317 6.092 -4.722 1.00 0.00 C ATOM 121 C LYS A 8 -2.867 5.821 -5.149 1.00 0.00 C ATOM 122 O LYS A 8 -2.461 6.183 -6.235 1.00 0.00 O ATOM 123 CB LYS A 8 -4.417 7.473 -4.062 1.00 0.00 C ATOM 124 CG LYS A 8 -3.985 7.376 -2.595 1.00 0.00 C ATOM 125 CD LYS A 8 -3.654 8.772 -2.059 1.00 0.00 C ATOM 126 CE LYS A 8 -4.913 9.640 -2.082 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.684 10.869 -1.270 1.00 0.00 N ATOM 0 H LYS A 8 -5.092 5.407 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.947 6.062 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.785 8.186 -4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.440 7.844 -4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.781 6.927 -2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.115 6.726 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.268 8.700 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.873 9.230 -2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.163 9.910 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.760 9.081 -1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.540 11.460 -1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.466 10.601 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.887 11.405 -1.668 1.00 0.00 H new ATOM 141 N GLU A 9 -2.079 5.191 -4.317 1.00 0.00 N ATOM 142 CA GLU A 9 -0.663 4.914 -4.709 1.00 0.00 C ATOM 143 C GLU A 9 -0.604 3.628 -5.537 1.00 0.00 C ATOM 144 O GLU A 9 0.298 3.431 -6.328 1.00 0.00 O ATOM 145 CB GLU A 9 0.204 4.752 -3.455 1.00 0.00 C ATOM 146 CG GLU A 9 0.177 6.041 -2.626 1.00 0.00 C ATOM 147 CD GLU A 9 0.760 7.199 -3.440 1.00 0.00 C ATOM 148 OE1 GLU A 9 1.504 6.930 -4.368 1.00 0.00 O ATOM 149 OE2 GLU A 9 0.451 8.336 -3.121 1.00 0.00 O ATOM 0 H GLU A 9 -2.350 4.859 -3.392 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.287 5.749 -5.301 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.161 3.918 -2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.229 4.515 -3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.847 6.272 -2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.750 5.905 -1.709 1.00 0.00 H new ATOM 156 N LEU A 10 -1.556 2.753 -5.367 1.00 0.00 N ATOM 157 CA LEU A 10 -1.554 1.483 -6.149 1.00 0.00 C ATOM 158 C LEU A 10 -2.163 1.739 -7.529 1.00 0.00 C ATOM 159 O LEU A 10 -1.960 0.983 -8.458 1.00 0.00 O ATOM 160 CB LEU A 10 -2.390 0.431 -5.414 1.00 0.00 C ATOM 161 CG LEU A 10 -1.729 0.066 -4.076 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.742 -0.669 -3.194 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.504 -0.838 -4.309 1.00 0.00 C ATOM 0 H LEU A 10 -2.337 2.862 -4.720 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.531 1.124 -6.260 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.396 0.813 -5.239 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.491 -0.461 -6.033 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.402 0.982 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.276 -0.929 -2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.601 -0.024 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.071 -1.578 -3.698 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.048 -1.087 -3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.818 -1.754 -4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.222 -0.314 -4.931 1.00 0.00 H new ATOM 175 N ALA A 11 -2.922 2.794 -7.658 1.00 0.00 N ATOM 176 CA ALA A 11 -3.559 3.121 -8.969 1.00 0.00 C ATOM 177 C ALA A 11 -2.496 3.439 -10.034 1.00 0.00 C ATOM 178 O ALA A 11 -2.727 4.248 -10.910 1.00 0.00 O ATOM 179 CB ALA A 11 -4.475 4.333 -8.795 1.00 0.00 C ATOM 0 H ALA A 11 -3.130 3.450 -6.905 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.134 2.256 -9.300 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.942 4.576 -9.749 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.247 4.103 -8.061 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.889 5.185 -8.451 1.00 0.00 H new ATOM 185 N ASN A 12 -1.334 2.833 -9.977 1.00 0.00 N ATOM 186 CA ASN A 12 -0.283 3.141 -10.999 1.00 0.00 C ATOM 187 C ASN A 12 0.552 1.892 -11.310 1.00 0.00 C ATOM 188 O ASN A 12 1.344 1.890 -12.231 1.00 0.00 O ATOM 189 CB ASN A 12 0.636 4.240 -10.463 1.00 0.00 C ATOM 190 CG ASN A 12 -0.176 5.517 -10.235 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.308 5.974 -9.116 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.729 6.114 -11.254 1.00 0.00 N ATOM 0 H ASN A 12 -1.069 2.144 -9.273 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.772 3.473 -11.915 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.099 3.919 -9.530 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.443 4.431 -11.170 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.273 6.965 -11.113 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.618 5.730 -12.192 1.00 0.00 H new ATOM 199 N LEU A 13 0.383 0.825 -10.574 1.00 0.00 N ATOM 200 CA LEU A 13 1.176 -0.403 -10.874 1.00 0.00 C ATOM 201 C LEU A 13 0.515 -1.115 -12.073 1.00 0.00 C ATOM 202 O LEU A 13 -0.687 -1.042 -12.215 1.00 0.00 O ATOM 203 CB LEU A 13 1.175 -1.328 -9.647 1.00 0.00 C ATOM 204 CG LEU A 13 1.526 -0.535 -8.378 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.828 -1.511 -7.237 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.760 0.341 -8.628 1.00 0.00 C ATOM 0 H LEU A 13 -0.262 0.750 -9.787 1.00 0.00 H new ATOM 0 HA LEU A 13 2.208 -0.145 -11.113 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.195 -1.792 -9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.895 -2.134 -9.791 1.00 0.00 H new ATOM 0 HG LEU A 13 0.681 0.101 -8.112 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.077 -0.951 -6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.952 -2.132 -7.048 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.670 -2.146 -7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.000 0.898 -7.723 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.606 -0.291 -8.900 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.553 1.039 -9.439 1.00 0.00 H new ATOM 218 N PRO A 14 1.291 -1.776 -12.916 1.00 0.00 N ATOM 219 CA PRO A 14 0.723 -2.470 -14.091 1.00 0.00 C ATOM 220 C PRO A 14 -0.330 -3.505 -13.660 1.00 0.00 C ATOM 221 O PRO A 14 -1.503 -3.368 -13.944 1.00 0.00 O ATOM 222 CB PRO A 14 1.932 -3.150 -14.780 1.00 0.00 C ATOM 223 CG PRO A 14 3.184 -2.876 -13.898 1.00 0.00 C ATOM 224 CD PRO A 14 2.761 -1.893 -12.784 1.00 0.00 C ATOM 0 HA PRO A 14 0.210 -1.784 -14.764 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.762 -4.222 -14.883 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.075 -2.752 -15.784 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.560 -3.804 -13.468 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.990 -2.453 -14.497 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.040 -2.268 -11.799 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.247 -0.925 -12.906 1.00 0.00 H new ATOM 232 N GLY A 15 0.091 -4.545 -12.996 1.00 0.00 N ATOM 233 CA GLY A 15 -0.867 -5.605 -12.559 1.00 0.00 C ATOM 234 C GLY A 15 -2.134 -4.972 -11.979 1.00 0.00 C ATOM 235 O GLY A 15 -3.221 -5.497 -12.120 1.00 0.00 O ATOM 0 H GLY A 15 1.063 -4.709 -12.735 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.125 -6.242 -13.405 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.397 -6.244 -11.811 1.00 0.00 H new ATOM 239 N LEU A 16 -2.006 -3.850 -11.323 1.00 0.00 N ATOM 240 CA LEU A 16 -3.202 -3.182 -10.725 1.00 0.00 C ATOM 241 C LEU A 16 -3.735 -2.120 -11.714 1.00 0.00 C ATOM 242 O LEU A 16 -2.959 -1.557 -12.456 1.00 0.00 O ATOM 243 CB LEU A 16 -2.772 -2.503 -9.419 1.00 0.00 C ATOM 244 CG LEU A 16 -1.952 -3.487 -8.575 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.622 -2.842 -7.228 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.762 -4.772 -8.344 1.00 0.00 C ATOM 0 H LEU A 16 -1.122 -3.364 -11.174 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.987 -3.911 -10.524 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.180 -1.614 -9.637 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.649 -2.174 -8.862 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.029 -3.734 -9.100 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.039 -3.538 -6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.045 -1.932 -7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.547 -2.596 -6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.176 -5.468 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.686 -4.530 -7.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.999 -5.230 -9.304 1.00 0.00 H new ATOM 258 N PRO A 17 -5.033 -1.860 -11.712 1.00 0.00 N ATOM 259 CA PRO A 17 -5.606 -0.852 -12.628 1.00 0.00 C ATOM 260 C PRO A 17 -4.876 0.490 -12.458 1.00 0.00 C ATOM 261 O PRO A 17 -3.956 0.612 -11.673 1.00 0.00 O ATOM 262 CB PRO A 17 -7.097 -0.746 -12.227 1.00 0.00 C ATOM 263 CG PRO A 17 -7.345 -1.764 -11.075 1.00 0.00 C ATOM 264 CD PRO A 17 -6.021 -2.522 -10.829 1.00 0.00 C ATOM 0 HA PRO A 17 -5.499 -1.127 -13.677 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.336 0.267 -11.902 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.740 -0.967 -13.079 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.665 -1.248 -10.170 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.140 -2.459 -11.343 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.719 -2.461 -9.783 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.121 -3.580 -11.071 1.00 0.00 H new ATOM 272 N LYS A 18 -5.282 1.493 -13.198 1.00 0.00 N ATOM 273 CA LYS A 18 -4.622 2.834 -13.101 1.00 0.00 C ATOM 274 C LYS A 18 -5.517 3.797 -12.319 1.00 0.00 C ATOM 275 O LYS A 18 -5.265 4.986 -12.268 1.00 0.00 O ATOM 276 CB LYS A 18 -4.400 3.383 -14.513 1.00 0.00 C ATOM 277 CG LYS A 18 -3.895 2.260 -15.418 1.00 0.00 C ATOM 278 CD LYS A 18 -3.380 2.855 -16.730 1.00 0.00 C ATOM 279 CE LYS A 18 -3.196 1.738 -17.760 1.00 0.00 C ATOM 280 NZ LYS A 18 -2.167 0.778 -17.270 1.00 0.00 N ATOM 0 H LYS A 18 -6.048 1.440 -13.870 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.667 2.733 -12.585 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.330 3.792 -14.907 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.678 4.199 -14.489 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.099 1.707 -14.920 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.698 1.551 -15.618 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.084 3.598 -17.106 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.433 3.369 -16.562 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.142 1.222 -17.926 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.890 2.158 -18.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.855 0.172 -18.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.352 1.304 -16.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.574 0.187 -16.517 1.00 0.00 H new ATOM 294 N THR A 19 -6.565 3.296 -11.715 1.00 0.00 N ATOM 295 CA THR A 19 -7.492 4.178 -10.937 1.00 0.00 C ATOM 296 C THR A 19 -7.810 3.525 -9.591 1.00 0.00 C ATOM 297 O THR A 19 -8.105 2.349 -9.512 1.00 0.00 O ATOM 298 CB THR A 19 -8.788 4.367 -11.728 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.615 3.224 -11.562 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.458 4.551 -13.210 1.00 0.00 C ATOM 0 H THR A 19 -6.821 2.309 -11.727 1.00 0.00 H new ATOM 0 HA THR A 19 -7.019 5.145 -10.767 1.00 0.00 H new ATOM 0 HB THR A 19 -9.313 5.249 -11.362 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.446 3.345 -12.067 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.381 4.686 -13.774 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.825 5.429 -13.335 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.933 3.669 -13.578 1.00 0.00 H new ATOM 308 N SER A 20 -7.754 4.283 -8.529 1.00 0.00 N ATOM 309 CA SER A 20 -8.053 3.711 -7.187 1.00 0.00 C ATOM 310 C SER A 20 -9.413 3.011 -7.224 1.00 0.00 C ATOM 311 O SER A 20 -9.643 2.042 -6.528 1.00 0.00 O ATOM 312 CB SER A 20 -8.084 4.835 -6.150 1.00 0.00 C ATOM 313 OG SER A 20 -8.797 5.944 -6.682 1.00 0.00 O ATOM 0 H SER A 20 -7.514 5.274 -8.534 1.00 0.00 H new ATOM 0 HA SER A 20 -7.281 2.990 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.561 4.487 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.069 5.132 -5.888 1.00 0.00 H new ATOM 0 HG SER A 20 -8.821 6.666 -6.020 1.00 0.00 H new ATOM 319 N ALA A 21 -10.316 3.495 -8.031 1.00 0.00 N ATOM 320 CA ALA A 21 -11.659 2.858 -8.112 1.00 0.00 C ATOM 321 C ALA A 21 -11.498 1.371 -8.421 1.00 0.00 C ATOM 322 O ALA A 21 -12.043 0.521 -7.744 1.00 0.00 O ATOM 323 CB ALA A 21 -12.477 3.526 -9.220 1.00 0.00 C ATOM 0 H ALA A 21 -10.181 4.304 -8.638 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.176 2.977 -7.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.460 3.059 -9.278 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.592 4.587 -8.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.962 3.409 -10.174 1.00 0.00 H new ATOM 329 N GLY A 22 -10.751 1.051 -9.438 1.00 0.00 N ATOM 330 CA GLY A 22 -10.549 -0.381 -9.796 1.00 0.00 C ATOM 331 C GLY A 22 -9.773 -1.080 -8.679 1.00 0.00 C ATOM 332 O GLY A 22 -9.943 -2.258 -8.435 1.00 0.00 O ATOM 0 H GLY A 22 -10.270 1.720 -10.039 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.512 -0.869 -9.945 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.003 -0.459 -10.736 1.00 0.00 H new ATOM 336 N VAL A 23 -8.923 -0.365 -7.995 1.00 0.00 N ATOM 337 CA VAL A 23 -8.140 -0.993 -6.894 1.00 0.00 C ATOM 338 C VAL A 23 -9.090 -1.420 -5.776 1.00 0.00 C ATOM 339 O VAL A 23 -9.106 -2.562 -5.365 1.00 0.00 O ATOM 340 CB VAL A 23 -7.131 0.016 -6.344 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.342 -0.623 -5.199 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.167 0.432 -7.457 1.00 0.00 C ATOM 0 H VAL A 23 -8.737 0.626 -8.151 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.610 -1.865 -7.277 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.661 0.894 -5.975 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.623 0.096 -4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.028 -0.920 -4.406 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.812 -1.501 -5.568 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.448 1.151 -7.065 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.638 -0.446 -7.827 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.728 0.888 -8.273 1.00 0.00 H new ATOM 352 N ILE A 24 -9.883 -0.511 -5.281 1.00 0.00 N ATOM 353 CA ILE A 24 -10.832 -0.867 -4.191 1.00 0.00 C ATOM 354 C ILE A 24 -11.820 -1.916 -4.708 1.00 0.00 C ATOM 355 O ILE A 24 -12.097 -2.898 -4.049 1.00 0.00 O ATOM 356 CB ILE A 24 -11.577 0.395 -3.738 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.582 1.324 -3.015 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.713 0.006 -2.783 1.00 0.00 C ATOM 359 CD1 ILE A 24 -11.153 2.745 -2.883 1.00 0.00 C ATOM 0 H ILE A 24 -9.915 0.462 -5.584 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.290 -1.281 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 24 -12.001 0.908 -4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.359 0.924 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.642 1.355 -3.566 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.242 0.903 -2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.407 -0.660 -3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -12.298 -0.502 -1.912 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.432 3.381 -2.369 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.353 3.151 -3.875 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.080 2.713 -2.311 1.00 0.00 H new ATOM 371 N TYR A 25 -12.347 -1.725 -5.887 1.00 0.00 N ATOM 372 CA TYR A 25 -13.303 -2.724 -6.441 1.00 0.00 C ATOM 373 C TYR A 25 -12.594 -4.073 -6.566 1.00 0.00 C ATOM 374 O TYR A 25 -13.147 -5.111 -6.258 1.00 0.00 O ATOM 375 CB TYR A 25 -13.786 -2.266 -7.821 1.00 0.00 C ATOM 376 CG TYR A 25 -14.640 -3.347 -8.443 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.028 -3.374 -8.206 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.046 -4.328 -9.260 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.822 -4.381 -8.787 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.840 -5.335 -9.842 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.228 -5.362 -9.605 1.00 0.00 C ATOM 382 OH TYR A 25 -17.006 -6.349 -10.175 1.00 0.00 O ATOM 0 H TYR A 25 -12.157 -0.923 -6.488 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.162 -2.819 -5.777 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.359 -1.343 -7.729 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.932 -2.048 -8.463 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.483 -2.622 -7.578 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.981 -4.308 -9.440 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.886 -4.401 -8.606 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.385 -6.086 -10.470 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.440 -6.944 -10.710 1.00 0.00 H new ATOM 392 N VAL A 26 -11.367 -4.064 -7.010 1.00 0.00 N ATOM 393 CA VAL A 26 -10.611 -5.340 -7.150 1.00 0.00 C ATOM 394 C VAL A 26 -10.187 -5.823 -5.759 1.00 0.00 C ATOM 395 O VAL A 26 -10.005 -7.001 -5.529 1.00 0.00 O ATOM 396 CB VAL A 26 -9.370 -5.107 -8.024 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.435 -6.318 -7.941 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.805 -4.905 -9.479 1.00 0.00 C ATOM 0 H VAL A 26 -10.854 -3.225 -7.283 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.240 -6.095 -7.621 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.844 -4.222 -7.667 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.558 -6.144 -8.564 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.122 -6.466 -6.907 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -8.959 -7.207 -8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.926 -4.739 -10.102 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.334 -5.792 -9.827 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.465 -4.040 -9.545 1.00 0.00 H new ATOM 408 N ALA A 27 -10.032 -4.919 -4.830 1.00 0.00 N ATOM 409 CA ALA A 27 -9.625 -5.328 -3.457 1.00 0.00 C ATOM 410 C ALA A 27 -10.583 -6.408 -2.955 1.00 0.00 C ATOM 411 O ALA A 27 -10.203 -7.301 -2.224 1.00 0.00 O ATOM 412 CB ALA A 27 -9.683 -4.118 -2.523 1.00 0.00 C ATOM 0 H ALA A 27 -10.169 -3.917 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.607 -5.718 -3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.385 -4.419 -1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.006 -3.345 -2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.700 -3.726 -2.498 1.00 0.00 H new ATOM 418 N LYS A 28 -11.823 -6.334 -3.348 1.00 0.00 N ATOM 419 CA LYS A 28 -12.809 -7.355 -2.903 1.00 0.00 C ATOM 420 C LYS A 28 -12.494 -8.686 -3.589 1.00 0.00 C ATOM 421 O LYS A 28 -12.774 -9.747 -3.068 1.00 0.00 O ATOM 422 CB LYS A 28 -14.219 -6.896 -3.286 1.00 0.00 C ATOM 423 CG LYS A 28 -14.581 -5.628 -2.497 1.00 0.00 C ATOM 424 CD LYS A 28 -15.729 -4.892 -3.195 1.00 0.00 C ATOM 425 CE LYS A 28 -16.357 -3.884 -2.229 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.264 -2.974 -2.984 1.00 0.00 N ATOM 0 H LYS A 28 -12.197 -5.608 -3.960 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.753 -7.481 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.269 -6.697 -4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.939 -7.686 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.871 -5.892 -1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.711 -4.975 -2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.359 -4.378 -4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.481 -5.606 -3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.914 -4.407 -1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.578 -3.307 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -17.692 -2.288 -2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.720 -2.466 -3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -18.014 -3.532 -3.440 1.00 0.00 H new ATOM 440 N LYS A 29 -11.909 -8.636 -4.755 1.00 0.00 N ATOM 441 CA LYS A 29 -11.568 -9.894 -5.477 1.00 0.00 C ATOM 442 C LYS A 29 -10.524 -10.670 -4.668 1.00 0.00 C ATOM 443 O LYS A 29 -10.125 -11.760 -5.029 1.00 0.00 O ATOM 444 CB LYS A 29 -11.004 -9.549 -6.860 1.00 0.00 C ATOM 445 CG LYS A 29 -11.080 -10.777 -7.770 1.00 0.00 C ATOM 446 CD LYS A 29 -10.550 -10.416 -9.160 1.00 0.00 C ATOM 447 CE LYS A 29 -10.700 -11.619 -10.092 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.137 -11.795 -10.449 1.00 0.00 N ATOM 0 H LYS A 29 -11.652 -7.776 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.461 -10.507 -5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.567 -8.725 -7.298 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.970 -9.216 -6.769 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.495 -11.593 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.110 -11.127 -7.841 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.098 -9.563 -9.559 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.503 -10.121 -9.096 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.106 -11.470 -10.994 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.322 -12.518 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.216 -12.435 -11.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.649 -12.201 -9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.550 -10.872 -10.692 1.00 0.00 H new ATOM 462 N GLN A 30 -10.083 -10.114 -3.572 1.00 0.00 N ATOM 463 CA GLN A 30 -9.066 -10.806 -2.725 1.00 0.00 C ATOM 464 C GLN A 30 -9.266 -10.378 -1.270 1.00 0.00 C ATOM 465 O GLN A 30 -9.550 -11.186 -0.408 1.00 0.00 O ATOM 466 CB GLN A 30 -7.661 -10.411 -3.185 1.00 0.00 C ATOM 467 CG GLN A 30 -7.325 -11.141 -4.488 1.00 0.00 C ATOM 468 CD GLN A 30 -5.876 -10.847 -4.878 1.00 0.00 C ATOM 469 OE1 GLN A 30 -4.984 -11.611 -4.568 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.603 -9.764 -5.553 1.00 0.00 N ATOM 0 H GLN A 30 -10.385 -9.204 -3.224 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.181 -11.886 -2.815 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.606 -9.333 -3.335 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.931 -10.663 -2.416 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.469 -12.214 -4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.999 -10.819 -5.282 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.352 -9.123 -5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.640 -9.559 -5.820 1.00 0.00 H new ATOM 479 N GLY A 31 -9.133 -9.108 -0.993 1.00 0.00 N ATOM 480 CA GLY A 31 -9.330 -8.614 0.403 1.00 0.00 C ATOM 481 C GLY A 31 -7.987 -8.534 1.131 1.00 0.00 C ATOM 482 O GLY A 31 -7.865 -8.949 2.265 1.00 0.00 O ATOM 0 H GLY A 31 -8.896 -8.388 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.801 -7.631 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.004 -9.281 0.941 1.00 0.00 H new ATOM 486 N TRP A 32 -6.978 -7.994 0.499 1.00 0.00 N ATOM 487 CA TRP A 32 -5.656 -7.884 1.180 1.00 0.00 C ATOM 488 C TRP A 32 -5.860 -7.284 2.575 1.00 0.00 C ATOM 489 O TRP A 32 -6.585 -6.323 2.740 1.00 0.00 O ATOM 490 CB TRP A 32 -4.731 -6.962 0.383 1.00 0.00 C ATOM 491 CG TRP A 32 -4.700 -7.368 -1.055 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.346 -8.592 -1.511 1.00 0.00 C ATOM 493 CD2 TRP A 32 -4.981 -6.556 -2.229 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.418 -8.592 -2.894 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.800 -7.360 -3.387 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.382 -5.211 -2.403 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.008 -6.845 -4.675 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.590 -4.689 -3.698 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.402 -5.506 -4.831 1.00 0.00 C ATOM 0 H TRP A 32 -7.012 -7.627 -0.452 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.209 -8.875 1.252 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.074 -5.931 0.469 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.724 -6.999 0.799 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.055 -9.431 -0.897 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.214 -9.403 -3.477 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.530 -4.579 -1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -4.866 -7.474 -5.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.894 -3.660 -3.821 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.561 -5.102 -5.820 1.00 0.00 H new ATOM 510 N GLN A 33 -5.223 -7.828 3.578 1.00 0.00 N ATOM 511 CA GLN A 33 -5.385 -7.264 4.952 1.00 0.00 C ATOM 512 C GLN A 33 -5.221 -5.740 4.894 1.00 0.00 C ATOM 513 O GLN A 33 -4.122 -5.227 4.856 1.00 0.00 O ATOM 514 CB GLN A 33 -4.339 -7.871 5.919 1.00 0.00 C ATOM 515 CG GLN A 33 -2.957 -8.065 5.231 1.00 0.00 C ATOM 516 CD GLN A 33 -2.492 -9.524 5.361 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.063 -10.410 4.754 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.475 -9.809 6.127 1.00 0.00 N ATOM 0 H GLN A 33 -4.601 -8.633 3.507 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.379 -7.514 5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.225 -7.220 6.786 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.699 -8.832 6.287 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.027 -7.792 4.178 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.222 -7.401 5.685 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.996 -9.066 6.636 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.159 -10.775 6.217 1.00 0.00 H new ATOM 527 N ASN A 34 -6.315 -5.020 4.875 1.00 0.00 N ATOM 528 CA ASN A 34 -6.247 -3.527 4.810 1.00 0.00 C ATOM 529 C ASN A 34 -6.469 -2.940 6.208 1.00 0.00 C ATOM 530 O ASN A 34 -7.476 -3.188 6.841 1.00 0.00 O ATOM 531 CB ASN A 34 -7.342 -3.014 3.866 1.00 0.00 C ATOM 532 CG ASN A 34 -8.620 -3.827 4.082 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.374 -3.562 4.997 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.897 -4.812 3.273 1.00 0.00 N ATOM 0 H ASN A 34 -7.259 -5.405 4.902 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.267 -3.223 4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.534 -1.958 4.054 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.014 -3.099 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.747 -5.360 3.409 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.264 -5.034 2.505 1.00 0.00 H new ATOM 541 N ARG A 35 -5.540 -2.158 6.693 1.00 0.00 N ATOM 542 CA ARG A 35 -5.704 -1.548 8.047 1.00 0.00 C ATOM 543 C ARG A 35 -6.474 -0.227 7.911 1.00 0.00 C ATOM 544 O ARG A 35 -6.073 0.665 7.191 1.00 0.00 O ATOM 545 CB ARG A 35 -4.308 -1.289 8.665 1.00 0.00 C ATOM 546 CG ARG A 35 -3.924 -2.425 9.633 1.00 0.00 C ATOM 547 CD ARG A 35 -4.553 -2.173 11.010 1.00 0.00 C ATOM 548 NE ARG A 35 -4.246 -3.319 11.911 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.425 -3.202 13.199 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.873 -2.081 13.697 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.157 -4.205 13.989 1.00 0.00 N ATOM 0 H ARG A 35 -4.675 -1.915 6.210 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.260 -2.224 8.697 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.563 -1.211 7.873 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.310 -0.337 9.196 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.264 -3.382 9.238 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.840 -2.486 9.724 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.165 -1.247 11.435 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.632 -2.051 10.913 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.896 -4.195 11.522 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.083 -1.297 13.080 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.013 -1.990 14.703 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.807 -5.081 13.600 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.297 -4.113 14.995 1.00 0.00 H new ATOM 723 N GLU A 47 -6.134 1.204 4.075 1.00 0.00 N ATOM 724 CA GLU A 47 -4.714 1.001 3.660 1.00 0.00 C ATOM 725 C GLU A 47 -4.562 -0.429 3.137 1.00 0.00 C ATOM 726 O GLU A 47 -5.476 -1.223 3.220 1.00 0.00 O ATOM 727 CB GLU A 47 -3.793 1.204 4.868 1.00 0.00 C ATOM 728 CG GLU A 47 -3.602 2.701 5.124 1.00 0.00 C ATOM 729 CD GLU A 47 -2.685 2.901 6.331 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.876 2.023 6.588 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.804 3.929 6.977 1.00 0.00 O ATOM 0 HA GLU A 47 -4.445 1.716 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.222 0.726 5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.828 0.730 4.686 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.171 3.179 4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.567 3.176 5.305 1.00 0.00 H new ATOM 738 N TYR A 48 -3.416 -0.761 2.599 1.00 0.00 N ATOM 739 CA TYR A 48 -3.199 -2.145 2.068 1.00 0.00 C ATOM 740 C TYR A 48 -1.831 -2.659 2.517 1.00 0.00 C ATOM 741 O TYR A 48 -0.829 -1.985 2.388 1.00 0.00 O ATOM 742 CB TYR A 48 -3.252 -2.117 0.540 1.00 0.00 C ATOM 743 CG TYR A 48 -4.668 -1.833 0.091 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.689 -2.768 0.354 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.968 -0.638 -0.590 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.008 -2.506 -0.064 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.286 -0.378 -1.008 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.306 -1.312 -0.745 1.00 0.00 C ATOM 749 OH TYR A 48 -8.599 -1.056 -1.156 1.00 0.00 O ATOM 0 H TYR A 48 -2.618 -0.133 2.503 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.978 -2.805 2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.577 -1.352 0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.915 -3.072 0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.460 -3.685 0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.186 0.079 -0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.791 -3.222 0.138 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.515 0.539 -1.531 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.229 -1.487 -0.541 1.00 0.00 H new ATOM 759 N ASN A 49 -1.779 -3.854 3.038 1.00 0.00 N ATOM 760 CA ASN A 49 -0.475 -4.414 3.487 1.00 0.00 C ATOM 761 C ASN A 49 0.327 -4.846 2.256 1.00 0.00 C ATOM 762 O ASN A 49 -0.045 -5.764 1.552 1.00 0.00 O ATOM 763 CB ASN A 49 -0.725 -5.624 4.389 1.00 0.00 C ATOM 764 CG ASN A 49 0.611 -6.245 4.798 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.661 -5.740 4.453 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.616 -7.330 5.525 1.00 0.00 N ATOM 0 H ASN A 49 -2.584 -4.466 3.172 1.00 0.00 H new ATOM 0 HA ASN A 49 0.082 -3.661 4.044 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.283 -5.320 5.275 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.335 -6.361 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.501 -7.753 5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.265 -7.754 5.815 1.00 0.00 H new ATOM 773 N ALA A 50 1.414 -4.179 1.985 1.00 0.00 N ATOM 774 CA ALA A 50 2.233 -4.535 0.790 1.00 0.00 C ATOM 775 C ALA A 50 2.594 -6.023 0.817 1.00 0.00 C ATOM 776 O ALA A 50 2.829 -6.628 -0.209 1.00 0.00 O ATOM 777 CB ALA A 50 3.516 -3.702 0.789 1.00 0.00 C ATOM 0 H ALA A 50 1.772 -3.401 2.540 1.00 0.00 H new ATOM 0 HA ALA A 50 1.655 -4.328 -0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.117 -3.960 -0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.262 -2.643 0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.085 -3.909 1.695 1.00 0.00 H new ATOM 783 N ASN A 51 2.649 -6.617 1.976 1.00 0.00 N ATOM 784 CA ASN A 51 3.008 -8.063 2.052 1.00 0.00 C ATOM 785 C ASN A 51 1.877 -8.914 1.469 1.00 0.00 C ATOM 786 O ASN A 51 2.084 -10.041 1.062 1.00 0.00 O ATOM 787 CB ASN A 51 3.235 -8.454 3.514 1.00 0.00 C ATOM 788 CG ASN A 51 4.478 -7.743 4.049 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.440 -8.381 4.431 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.501 -6.440 4.094 1.00 0.00 N ATOM 0 H ASN A 51 2.462 -6.167 2.872 1.00 0.00 H new ATOM 0 HA ASN A 51 3.919 -8.236 1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.364 -8.185 4.112 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.358 -9.534 3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.326 -5.956 4.450 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.694 -5.904 3.774 1.00 0.00 H new ATOM 797 N SER A 52 0.681 -8.392 1.429 1.00 0.00 N ATOM 798 CA SER A 52 -0.466 -9.176 0.878 1.00 0.00 C ATOM 799 C SER A 52 -0.605 -8.918 -0.629 1.00 0.00 C ATOM 800 O SER A 52 -1.350 -9.593 -1.312 1.00 0.00 O ATOM 801 CB SER A 52 -1.747 -8.756 1.597 1.00 0.00 C ATOM 802 OG SER A 52 -1.802 -9.408 2.856 1.00 0.00 O ATOM 0 H SER A 52 0.446 -7.454 1.755 1.00 0.00 H new ATOM 0 HA SER A 52 -0.288 -10.240 1.035 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.767 -7.674 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.619 -9.019 0.998 1.00 0.00 H new ATOM 0 HG SER A 52 -2.689 -9.807 2.980 1.00 0.00 H new ATOM 808 N LEU A 53 0.101 -7.952 -1.154 1.00 0.00 N ATOM 809 CA LEU A 53 -0.006 -7.670 -2.617 1.00 0.00 C ATOM 810 C LEU A 53 0.590 -8.859 -3.398 1.00 0.00 C ATOM 811 O LEU A 53 1.494 -9.503 -2.904 1.00 0.00 O ATOM 812 CB LEU A 53 0.789 -6.400 -2.951 1.00 0.00 C ATOM 813 CG LEU A 53 0.072 -5.150 -2.407 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.954 -3.918 -2.655 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.287 -4.957 -3.117 1.00 0.00 C ATOM 0 H LEU A 53 0.743 -7.350 -0.639 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.052 -7.528 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.789 -6.467 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.911 -6.315 -4.031 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.104 -5.277 -1.339 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.453 -3.029 -2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.908 -4.045 -2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.128 -3.804 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.781 -4.070 -2.722 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.124 -4.835 -4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.916 -5.830 -2.943 1.00 0.00 H new ATOM 827 N PRO A 54 0.095 -9.127 -4.596 1.00 0.00 N ATOM 828 CA PRO A 54 0.627 -10.240 -5.403 1.00 0.00 C ATOM 829 C PRO A 54 2.134 -10.045 -5.618 1.00 0.00 C ATOM 830 O PRO A 54 2.789 -9.334 -4.882 1.00 0.00 O ATOM 831 CB PRO A 54 -0.149 -10.174 -6.742 1.00 0.00 C ATOM 832 CG PRO A 54 -1.110 -8.951 -6.665 1.00 0.00 C ATOM 833 CD PRO A 54 -1.007 -8.371 -5.237 1.00 0.00 C ATOM 0 HA PRO A 54 0.501 -11.211 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.540 -10.068 -7.580 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.711 -11.094 -6.906 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.835 -8.200 -7.405 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.134 -9.253 -6.883 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.792 -7.303 -5.259 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.942 -8.497 -4.691 1.00 0.00 H new ATOM 841 N VAL A 55 2.686 -10.674 -6.621 1.00 0.00 N ATOM 842 CA VAL A 55 4.148 -10.530 -6.890 1.00 0.00 C ATOM 843 C VAL A 55 4.370 -9.426 -7.927 1.00 0.00 C ATOM 844 O VAL A 55 5.322 -8.676 -7.856 1.00 0.00 O ATOM 845 CB VAL A 55 4.688 -11.850 -7.441 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.209 -11.758 -7.588 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.338 -12.986 -6.478 1.00 0.00 C ATOM 0 H VAL A 55 2.186 -11.284 -7.268 1.00 0.00 H new ATOM 0 HA VAL A 55 4.666 -10.273 -5.966 1.00 0.00 H new ATOM 0 HB VAL A 55 4.240 -12.047 -8.415 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.594 -12.699 -7.981 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.460 -10.949 -8.274 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.657 -11.561 -6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.723 -13.927 -6.870 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.786 -12.789 -5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.255 -13.053 -6.372 1.00 0.00 H new ATOM 857 N GLU A 56 3.501 -9.331 -8.895 1.00 0.00 N ATOM 858 CA GLU A 56 3.660 -8.286 -9.946 1.00 0.00 C ATOM 859 C GLU A 56 3.621 -6.891 -9.316 1.00 0.00 C ATOM 860 O GLU A 56 4.329 -5.994 -9.734 1.00 0.00 O ATOM 861 CB GLU A 56 2.526 -8.414 -10.966 1.00 0.00 C ATOM 862 CG GLU A 56 2.543 -9.818 -11.575 1.00 0.00 C ATOM 863 CD GLU A 56 1.388 -9.958 -12.568 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.261 -10.094 -12.121 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.649 -9.927 -13.759 1.00 0.00 O ATOM 0 H GLU A 56 2.685 -9.934 -9.004 1.00 0.00 H new ATOM 0 HA GLU A 56 4.621 -8.425 -10.441 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.566 -8.227 -10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.641 -7.665 -11.749 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.493 -9.996 -12.079 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.454 -10.568 -10.789 1.00 0.00 H new ATOM 872 N ALA A 57 2.800 -6.691 -8.321 1.00 0.00 N ATOM 873 CA ALA A 57 2.727 -5.344 -7.689 1.00 0.00 C ATOM 874 C ALA A 57 3.920 -5.148 -6.752 1.00 0.00 C ATOM 875 O ALA A 57 4.413 -4.053 -6.590 1.00 0.00 O ATOM 876 CB ALA A 57 1.424 -5.220 -6.895 1.00 0.00 C ATOM 0 H ALA A 57 2.181 -7.396 -7.921 1.00 0.00 H new ATOM 0 HA ALA A 57 2.751 -4.580 -8.466 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.372 -4.234 -6.433 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.575 -5.352 -7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.396 -5.986 -6.120 1.00 0.00 H new ATOM 882 N LYS A 58 4.393 -6.199 -6.140 1.00 0.00 N ATOM 883 CA LYS A 58 5.559 -6.061 -5.220 1.00 0.00 C ATOM 884 C LYS A 58 6.721 -5.404 -5.979 1.00 0.00 C ATOM 885 O LYS A 58 7.072 -4.268 -5.732 1.00 0.00 O ATOM 886 CB LYS A 58 5.975 -7.464 -4.717 1.00 0.00 C ATOM 887 CG LYS A 58 5.450 -7.708 -3.290 1.00 0.00 C ATOM 888 CD LYS A 58 6.406 -7.074 -2.270 1.00 0.00 C ATOM 889 CE LYS A 58 5.926 -7.375 -0.846 1.00 0.00 C ATOM 890 NZ LYS A 58 7.067 -7.228 0.102 1.00 0.00 N ATOM 0 H LYS A 58 4.024 -7.145 -6.236 1.00 0.00 H new ATOM 0 HA LYS A 58 5.294 -5.439 -4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.584 -8.228 -5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.061 -7.553 -4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.453 -7.282 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.361 -8.778 -3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.414 -7.463 -2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.455 -5.996 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.120 -6.695 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.522 -8.386 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.743 -7.432 1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.822 -7.894 -0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.433 -6.255 0.057 1.00 0.00 H new ATOM 904 N ALA A 59 7.321 -6.115 -6.896 1.00 0.00 N ATOM 905 CA ALA A 59 8.461 -5.536 -7.664 1.00 0.00 C ATOM 906 C ALA A 59 8.093 -4.133 -8.150 1.00 0.00 C ATOM 907 O ALA A 59 8.890 -3.218 -8.090 1.00 0.00 O ATOM 908 CB ALA A 59 8.773 -6.428 -8.866 1.00 0.00 C ATOM 0 H ALA A 59 7.071 -7.072 -7.146 1.00 0.00 H new ATOM 0 HA ALA A 59 9.338 -5.476 -7.019 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.606 -6.004 -9.427 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.039 -7.426 -8.519 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.896 -6.490 -9.510 1.00 0.00 H new ATOM 914 N ALA A 60 6.893 -3.955 -8.629 1.00 0.00 N ATOM 915 CA ALA A 60 6.484 -2.607 -9.114 1.00 0.00 C ATOM 916 C ALA A 60 6.452 -1.638 -7.931 1.00 0.00 C ATOM 917 O ALA A 60 6.725 -0.463 -8.070 1.00 0.00 O ATOM 918 CB ALA A 60 5.092 -2.692 -9.745 1.00 0.00 C ATOM 0 H ALA A 60 6.181 -4.681 -8.705 1.00 0.00 H new ATOM 0 HA ALA A 60 7.196 -2.252 -9.859 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.793 -1.706 -10.100 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.115 -3.388 -10.584 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.376 -3.043 -9.001 1.00 0.00 H new ATOM 924 N LEU A 61 6.121 -2.124 -6.767 1.00 0.00 N ATOM 925 CA LEU A 61 6.075 -1.236 -5.573 1.00 0.00 C ATOM 926 C LEU A 61 7.490 -0.749 -5.253 1.00 0.00 C ATOM 927 O LEU A 61 7.815 0.408 -5.428 1.00 0.00 O ATOM 928 CB LEU A 61 5.508 -2.019 -4.376 1.00 0.00 C ATOM 929 CG LEU A 61 4.927 -1.069 -3.305 1.00 0.00 C ATOM 930 CD1 LEU A 61 5.909 0.065 -2.986 1.00 0.00 C ATOM 931 CD2 LEU A 61 3.588 -0.473 -3.779 1.00 0.00 C ATOM 0 H LEU A 61 5.880 -3.099 -6.591 1.00 0.00 H new ATOM 0 HA LEU A 61 5.435 -0.377 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.730 -2.700 -4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.295 -2.631 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 61 4.759 -1.653 -2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.476 0.719 -2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.842 -0.356 -2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 61 6.108 0.639 -3.891 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.194 0.193 -3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.745 0.088 -4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.876 -1.278 -3.961 1.00 0.00 H new