USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 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 49 ASN : amide:sc= -1.11! C(o=-1.1!,f=-7.9!) USER MOD Set 1.2: A 51 ASN : amide:sc= 0.00617 K(o=-1.1,f=0.14) USER MOD Single : A 6 SER OG : rot 0:sc= 0.666 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.65! C(o=-2.6!,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.06 USER MOD Single : A 20 SER OG : rot -160:sc= -0.453 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -143:sc= 0.263 (180deg=-0.976) USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= -0.105 (180deg=-0.599) USER MOD Single : A 30 GLN : amide:sc= -0.3 X(o=-0.3,f=0.0055) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.961 K(o=-0.96,f=-0.45!) USER MOD Single : A 48 TYR OH : rot 120:sc= -0.012 USER MOD Single : A 52 SER OG : rot 170:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 140:sc= -0.854 (180deg=-3.48!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.989 -0.783 4.479 1.00 0.00 N ATOM 55 CA TRP A 4 1.583 -0.730 3.991 1.00 0.00 C ATOM 56 C TRP A 4 1.523 0.189 2.770 1.00 0.00 C ATOM 57 O TRP A 4 2.464 0.899 2.476 1.00 0.00 O ATOM 58 CB TRP A 4 0.673 -0.192 5.096 1.00 0.00 C ATOM 59 CG TRP A 4 0.699 -1.138 6.253 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.731 -1.270 7.119 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.323 -2.086 6.685 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.410 -2.233 8.059 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.157 -2.768 7.837 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.610 -2.420 6.198 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.610 -3.746 8.484 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.384 -3.405 6.847 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.886 -4.065 7.987 1.00 0.00 C ATOM 0 HA TRP A 4 1.245 -1.729 3.716 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.007 0.797 5.411 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.345 -0.081 4.724 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.656 -0.713 7.082 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.025 -2.514 8.823 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.001 -1.918 5.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.224 -4.251 9.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.364 -3.654 6.467 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.485 -4.817 8.480 1.00 0.00 H new ATOM 78 N VAL A 5 0.433 0.172 2.046 1.00 0.00 N ATOM 79 CA VAL A 5 0.320 1.034 0.829 1.00 0.00 C ATOM 80 C VAL A 5 -1.082 1.639 0.754 1.00 0.00 C ATOM 81 O VAL A 5 -2.030 1.104 1.293 1.00 0.00 O ATOM 82 CB VAL A 5 0.570 0.177 -0.413 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.807 1.081 -1.622 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.802 -0.699 -0.190 1.00 0.00 C ATOM 0 H VAL A 5 -0.386 -0.403 2.245 1.00 0.00 H new ATOM 0 HA VAL A 5 1.055 1.837 0.880 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.300 -0.454 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.985 0.468 -2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.070 1.707 -1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.675 1.714 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.980 -1.309 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.670 -0.066 -0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.637 -1.347 0.670 1.00 0.00 H new ATOM 94 N SER A 6 -1.217 2.756 0.082 1.00 0.00 N ATOM 95 CA SER A 6 -2.553 3.418 -0.048 1.00 0.00 C ATOM 96 C SER A 6 -3.092 3.175 -1.475 1.00 0.00 C ATOM 97 O SER A 6 -2.309 3.009 -2.390 1.00 0.00 O ATOM 98 CB SER A 6 -2.375 4.922 0.185 1.00 0.00 C ATOM 99 OG SER A 6 -2.263 5.169 1.581 1.00 0.00 O ATOM 0 H SER A 6 -0.452 3.242 -0.386 1.00 0.00 H new ATOM 0 HA SER A 6 -3.255 3.012 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.485 5.279 -0.332 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.224 5.469 -0.226 1.00 0.00 H new ATOM 0 HG SER A 6 -2.322 4.321 2.069 1.00 0.00 H new ATOM 105 N PRO A 7 -4.403 3.158 -1.647 1.00 0.00 N ATOM 106 CA PRO A 7 -5.002 2.934 -2.981 1.00 0.00 C ATOM 107 C PRO A 7 -4.423 3.917 -4.015 1.00 0.00 C ATOM 108 O PRO A 7 -4.064 3.533 -5.110 1.00 0.00 O ATOM 109 CB PRO A 7 -6.521 3.157 -2.781 1.00 0.00 C ATOM 110 CG PRO A 7 -6.755 3.443 -1.269 1.00 0.00 C ATOM 111 CD PRO A 7 -5.387 3.354 -0.558 1.00 0.00 C ATOM 0 HA PRO A 7 -4.788 1.936 -3.365 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.869 3.993 -3.388 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.083 2.278 -3.097 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.195 4.431 -1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.453 2.721 -0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.176 4.262 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.363 2.526 0.150 1.00 0.00 H new ATOM 119 N LYS A 8 -4.349 5.176 -3.685 1.00 0.00 N ATOM 120 CA LYS A 8 -3.814 6.169 -4.662 1.00 0.00 C ATOM 121 C LYS A 8 -2.389 5.789 -5.076 1.00 0.00 C ATOM 122 O LYS A 8 -1.928 6.153 -6.139 1.00 0.00 O ATOM 123 CB LYS A 8 -3.809 7.563 -4.028 1.00 0.00 C ATOM 124 CG LYS A 8 -2.899 7.561 -2.799 1.00 0.00 C ATOM 125 CD LYS A 8 -3.091 8.861 -2.012 1.00 0.00 C ATOM 126 CE LYS A 8 -2.391 8.746 -0.657 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.731 9.932 0.179 1.00 0.00 N ATOM 0 H LYS A 8 -4.634 5.561 -2.785 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.451 6.173 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.461 8.301 -4.750 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.822 7.848 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.129 6.704 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.858 7.461 -3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.684 9.702 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.153 9.058 -1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.700 7.831 -0.152 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.312 8.684 -0.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.255 9.855 1.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.415 10.798 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.760 9.972 0.323 1.00 0.00 H new ATOM 141 N GLU A 9 -1.686 5.055 -4.254 1.00 0.00 N ATOM 142 CA GLU A 9 -0.294 4.655 -4.620 1.00 0.00 C ATOM 143 C GLU A 9 -0.346 3.401 -5.498 1.00 0.00 C ATOM 144 O GLU A 9 0.525 3.164 -6.312 1.00 0.00 O ATOM 145 CB GLU A 9 0.509 4.359 -3.346 1.00 0.00 C ATOM 146 CG GLU A 9 0.970 5.673 -2.708 1.00 0.00 C ATOM 147 CD GLU A 9 2.095 6.280 -3.546 1.00 0.00 C ATOM 148 OE1 GLU A 9 3.226 5.853 -3.382 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.809 7.163 -4.338 1.00 0.00 O ATOM 0 H GLU A 9 -2.013 4.716 -3.349 1.00 0.00 H new ATOM 0 HA GLU A 9 0.188 5.465 -5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.104 3.797 -2.641 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.372 3.737 -3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.135 6.370 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.317 5.493 -1.690 1.00 0.00 H new ATOM 156 N LEU A 10 -1.364 2.597 -5.343 1.00 0.00 N ATOM 157 CA LEU A 10 -1.480 1.360 -6.169 1.00 0.00 C ATOM 158 C LEU A 10 -2.098 1.712 -7.525 1.00 0.00 C ATOM 159 O LEU A 10 -1.958 0.987 -8.490 1.00 0.00 O ATOM 160 CB LEU A 10 -2.381 0.352 -5.446 1.00 0.00 C ATOM 161 CG LEU A 10 -1.770 -0.026 -4.090 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.823 -0.748 -3.246 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.558 -0.950 -4.284 1.00 0.00 C ATOM 0 H LEU A 10 -2.123 2.744 -4.677 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.492 0.926 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.373 0.779 -5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.505 -0.541 -6.059 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.443 0.883 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.393 -1.019 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.678 -0.090 -3.091 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.149 -1.650 -3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.138 -1.208 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.872 -1.859 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.197 -0.439 -4.882 1.00 0.00 H new ATOM 175 N ALA A 11 -2.793 2.814 -7.591 1.00 0.00 N ATOM 176 CA ALA A 11 -3.439 3.240 -8.869 1.00 0.00 C ATOM 177 C ALA A 11 -2.384 3.537 -9.953 1.00 0.00 C ATOM 178 O ALA A 11 -2.604 4.368 -10.811 1.00 0.00 O ATOM 179 CB ALA A 11 -4.274 4.498 -8.607 1.00 0.00 C ATOM 0 H ALA A 11 -2.944 3.446 -6.805 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.075 2.431 -9.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.750 4.818 -9.534 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.039 4.278 -7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.627 5.294 -8.238 1.00 0.00 H new ATOM 185 N ASN A 12 -1.244 2.888 -9.931 1.00 0.00 N ATOM 186 CA ASN A 12 -0.208 3.178 -10.975 1.00 0.00 C ATOM 187 C ASN A 12 0.620 1.926 -11.292 1.00 0.00 C ATOM 188 O ASN A 12 1.418 1.927 -12.207 1.00 0.00 O ATOM 189 CB ASN A 12 0.722 4.284 -10.471 1.00 0.00 C ATOM 190 CG ASN A 12 1.199 3.947 -9.058 1.00 0.00 C ATOM 191 OD1 ASN A 12 1.032 2.836 -8.598 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.791 4.866 -8.346 1.00 0.00 N ATOM 0 H ASN A 12 -0.987 2.178 -9.245 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.715 3.497 -11.886 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.577 4.387 -11.139 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.200 5.241 -10.471 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.114 4.651 -7.403 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.931 5.799 -8.733 1.00 0.00 H new ATOM 199 N LEU A 13 0.442 0.853 -10.566 1.00 0.00 N ATOM 200 CA LEU A 13 1.233 -0.377 -10.872 1.00 0.00 C ATOM 201 C LEU A 13 0.576 -1.085 -12.076 1.00 0.00 C ATOM 202 O LEU A 13 -0.625 -1.009 -12.224 1.00 0.00 O ATOM 203 CB LEU A 13 1.227 -1.306 -9.650 1.00 0.00 C ATOM 204 CG LEU A 13 1.588 -0.516 -8.383 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.836 -1.490 -7.227 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.856 0.315 -8.622 1.00 0.00 C ATOM 0 H LEU A 13 -0.208 0.774 -9.784 1.00 0.00 H new ATOM 0 HA LEU A 13 2.265 -0.118 -11.110 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.244 -1.762 -9.535 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.940 -2.117 -9.797 1.00 0.00 H new ATOM 0 HG LEU A 13 0.762 0.151 -8.135 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.092 -0.930 -6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.935 -2.076 -7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.658 -2.158 -7.484 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.103 0.871 -7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.683 -0.348 -8.877 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.684 1.013 -9.441 1.00 0.00 H new ATOM 218 N PRO A 14 1.356 -1.745 -12.919 1.00 0.00 N ATOM 219 CA PRO A 14 0.792 -2.434 -14.101 1.00 0.00 C ATOM 220 C PRO A 14 -0.250 -3.484 -13.681 1.00 0.00 C ATOM 221 O PRO A 14 -1.424 -3.357 -13.967 1.00 0.00 O ATOM 222 CB PRO A 14 2.008 -3.098 -14.794 1.00 0.00 C ATOM 223 CG PRO A 14 3.254 -2.837 -13.899 1.00 0.00 C ATOM 224 CD PRO A 14 2.826 -1.862 -12.781 1.00 0.00 C ATOM 0 HA PRO A 14 0.271 -1.746 -14.767 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.842 -4.168 -14.918 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.157 -2.681 -15.790 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.623 -3.770 -13.473 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.067 -2.412 -14.488 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.101 -2.243 -11.798 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.312 -0.893 -12.895 1.00 0.00 H new ATOM 232 N GLY A 15 0.181 -4.527 -13.024 1.00 0.00 N ATOM 233 CA GLY A 15 -0.766 -5.604 -12.598 1.00 0.00 C ATOM 234 C GLY A 15 -2.052 -4.995 -12.036 1.00 0.00 C ATOM 235 O GLY A 15 -3.132 -5.520 -12.222 1.00 0.00 O ATOM 0 H GLY A 15 1.154 -4.682 -12.761 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.001 -6.246 -13.447 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.295 -6.233 -11.843 1.00 0.00 H new ATOM 239 N LEU A 16 -1.945 -3.893 -11.346 1.00 0.00 N ATOM 240 CA LEU A 16 -3.160 -3.244 -10.762 1.00 0.00 C ATOM 241 C LEU A 16 -3.668 -2.161 -11.739 1.00 0.00 C ATOM 242 O LEU A 16 -2.876 -1.589 -12.459 1.00 0.00 O ATOM 243 CB LEU A 16 -2.763 -2.597 -9.430 1.00 0.00 C ATOM 244 CG LEU A 16 -1.936 -3.587 -8.600 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.704 -3.002 -7.209 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.688 -4.917 -8.475 1.00 0.00 C ATOM 0 H LEU A 16 -1.066 -3.410 -11.159 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.949 -3.977 -10.598 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.186 -1.690 -9.613 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.655 -2.301 -8.878 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.979 -3.762 -9.092 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.117 -3.701 -6.614 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.166 -2.058 -7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.664 -2.829 -6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.096 -5.616 -7.885 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.646 -4.748 -7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.858 -5.334 -9.468 1.00 0.00 H new ATOM 258 N PRO A 17 -4.964 -1.890 -11.755 1.00 0.00 N ATOM 259 CA PRO A 17 -5.511 -0.861 -12.662 1.00 0.00 C ATOM 260 C PRO A 17 -4.747 0.460 -12.482 1.00 0.00 C ATOM 261 O PRO A 17 -3.794 0.539 -11.732 1.00 0.00 O ATOM 262 CB PRO A 17 -6.999 -0.722 -12.261 1.00 0.00 C ATOM 263 CG PRO A 17 -7.282 -1.776 -11.151 1.00 0.00 C ATOM 264 CD PRO A 17 -5.972 -2.557 -10.901 1.00 0.00 C ATOM 0 HA PRO A 17 -5.411 -1.129 -13.714 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.206 0.284 -11.897 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.646 -0.888 -13.122 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.617 -1.287 -10.236 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.078 -2.453 -11.460 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.685 -2.522 -9.850 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.082 -3.608 -11.167 1.00 0.00 H new ATOM 272 N LYS A 18 -5.159 1.495 -13.172 1.00 0.00 N ATOM 273 CA LYS A 18 -4.462 2.814 -13.058 1.00 0.00 C ATOM 274 C LYS A 18 -5.260 3.748 -12.147 1.00 0.00 C ATOM 275 O LYS A 18 -4.761 4.761 -11.699 1.00 0.00 O ATOM 276 CB LYS A 18 -4.348 3.441 -14.446 1.00 0.00 C ATOM 277 CG LYS A 18 -3.632 2.463 -15.397 1.00 0.00 C ATOM 278 CD LYS A 18 -2.930 3.236 -16.527 1.00 0.00 C ATOM 279 CE LYS A 18 -1.533 3.681 -16.075 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.846 4.376 -17.200 1.00 0.00 N ATOM 0 H LYS A 18 -5.952 1.483 -13.813 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.469 2.662 -12.635 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.340 3.679 -14.831 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.795 4.379 -14.388 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.902 1.874 -14.842 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.352 1.762 -15.819 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.850 2.607 -17.413 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.524 4.106 -16.806 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.612 4.347 -15.216 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.950 2.817 -15.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.101 4.678 -16.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.759 3.727 -18.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.400 5.209 -17.484 1.00 0.00 H new ATOM 294 N THR A 19 -6.498 3.415 -11.874 1.00 0.00 N ATOM 295 CA THR A 19 -7.349 4.278 -10.992 1.00 0.00 C ATOM 296 C THR A 19 -7.665 3.527 -9.699 1.00 0.00 C ATOM 297 O THR A 19 -8.076 2.383 -9.719 1.00 0.00 O ATOM 298 CB THR A 19 -8.656 4.604 -11.719 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.515 3.474 -11.676 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.353 4.964 -13.172 1.00 0.00 C ATOM 0 H THR A 19 -6.960 2.577 -12.226 1.00 0.00 H new ATOM 0 HA THR A 19 -6.817 5.200 -10.757 1.00 0.00 H new ATOM 0 HB THR A 19 -9.144 5.448 -11.232 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.353 3.682 -12.140 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.283 5.196 -13.691 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.694 5.832 -13.202 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.865 4.121 -13.662 1.00 0.00 H new ATOM 308 N SER A 20 -7.478 4.160 -8.575 1.00 0.00 N ATOM 309 CA SER A 20 -7.769 3.480 -7.282 1.00 0.00 C ATOM 310 C SER A 20 -9.192 2.922 -7.315 1.00 0.00 C ATOM 311 O SER A 20 -9.496 1.931 -6.681 1.00 0.00 O ATOM 312 CB SER A 20 -7.643 4.486 -6.137 1.00 0.00 C ATOM 313 OG SER A 20 -8.495 4.091 -5.071 1.00 0.00 O ATOM 0 H SER A 20 -7.137 5.118 -8.495 1.00 0.00 H new ATOM 0 HA SER A 20 -7.060 2.666 -7.129 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.610 4.536 -5.793 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.912 5.484 -6.483 1.00 0.00 H new ATOM 0 HG SER A 20 -8.667 4.860 -4.488 1.00 0.00 H new ATOM 319 N ALA A 21 -10.068 3.549 -8.052 1.00 0.00 N ATOM 320 CA ALA A 21 -11.470 3.051 -8.126 1.00 0.00 C ATOM 321 C ALA A 21 -11.462 1.584 -8.553 1.00 0.00 C ATOM 322 O ALA A 21 -12.256 0.787 -8.094 1.00 0.00 O ATOM 323 CB ALA A 21 -12.254 3.877 -9.148 1.00 0.00 C ATOM 0 H ALA A 21 -9.873 4.384 -8.605 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.943 3.145 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.280 3.512 -9.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.257 4.924 -8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.785 3.785 -10.127 1.00 0.00 H new ATOM 329 N GLY A 22 -10.564 1.220 -9.427 1.00 0.00 N ATOM 330 CA GLY A 22 -10.499 -0.196 -9.883 1.00 0.00 C ATOM 331 C GLY A 22 -9.772 -1.034 -8.832 1.00 0.00 C ATOM 332 O GLY A 22 -10.102 -2.181 -8.602 1.00 0.00 O ATOM 0 H GLY A 22 -9.873 1.843 -9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.505 -0.585 -10.042 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.978 -0.259 -10.838 1.00 0.00 H new ATOM 336 N VAL A 23 -8.785 -0.472 -8.190 1.00 0.00 N ATOM 337 CA VAL A 23 -8.040 -1.239 -7.154 1.00 0.00 C ATOM 338 C VAL A 23 -8.980 -1.557 -5.991 1.00 0.00 C ATOM 339 O VAL A 23 -9.172 -2.701 -5.632 1.00 0.00 O ATOM 340 CB VAL A 23 -6.862 -0.405 -6.646 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.069 -1.215 -5.620 1.00 0.00 C ATOM 342 CG2 VAL A 23 -5.951 -0.039 -7.820 1.00 0.00 C ATOM 0 H VAL A 23 -8.463 0.484 -8.338 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.664 -2.166 -7.586 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.237 0.506 -6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.230 -0.621 -5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.717 -1.476 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.694 -2.126 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.112 0.555 -7.458 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.576 -0.950 -8.287 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.515 0.539 -8.552 1.00 0.00 H new ATOM 352 N ILE A 24 -9.573 -0.555 -5.402 1.00 0.00 N ATOM 353 CA ILE A 24 -10.503 -0.808 -4.268 1.00 0.00 C ATOM 354 C ILE A 24 -11.568 -1.813 -4.713 1.00 0.00 C ATOM 355 O ILE A 24 -11.901 -2.735 -3.996 1.00 0.00 O ATOM 356 CB ILE A 24 -11.163 0.509 -3.846 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.068 1.479 -3.374 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.150 0.246 -2.703 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.657 2.875 -3.109 1.00 0.00 C ATOM 0 H ILE A 24 -9.454 0.425 -5.657 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.955 -1.215 -3.419 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.704 0.942 -4.688 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.603 1.096 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.285 1.546 -4.129 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.619 1.184 -2.404 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.917 -0.452 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.617 -0.181 -1.853 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.866 3.547 -2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.100 3.263 -4.026 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.423 2.806 -2.337 1.00 0.00 H new ATOM 371 N TYR A 25 -12.098 -1.649 -5.894 1.00 0.00 N ATOM 372 CA TYR A 25 -13.130 -2.606 -6.382 1.00 0.00 C ATOM 373 C TYR A 25 -12.516 -4.005 -6.456 1.00 0.00 C ATOM 374 O TYR A 25 -13.108 -4.979 -6.035 1.00 0.00 O ATOM 375 CB TYR A 25 -13.610 -2.180 -7.773 1.00 0.00 C ATOM 376 CG TYR A 25 -14.530 -3.237 -8.337 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.899 -3.228 -8.009 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.017 -4.234 -9.189 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.755 -4.216 -8.533 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.873 -5.222 -9.713 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.242 -5.212 -9.384 1.00 0.00 C ATOM 382 OH TYR A 25 -17.082 -6.181 -9.898 1.00 0.00 O ATOM 0 H TYR A 25 -11.862 -0.896 -6.540 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.979 -2.612 -5.698 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.131 -1.225 -7.712 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.756 -2.036 -8.435 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.293 -2.464 -7.356 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.967 -4.241 -9.441 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.805 -4.209 -8.282 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.480 -5.987 -10.367 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.568 -6.791 -10.467 1.00 0.00 H new ATOM 392 N VAL A 26 -11.329 -4.107 -6.984 1.00 0.00 N ATOM 393 CA VAL A 26 -10.668 -5.438 -7.084 1.00 0.00 C ATOM 394 C VAL A 26 -10.288 -5.914 -5.680 1.00 0.00 C ATOM 395 O VAL A 26 -10.174 -7.097 -5.426 1.00 0.00 O ATOM 396 CB VAL A 26 -9.410 -5.317 -7.953 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.595 -6.610 -7.871 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.819 -5.068 -9.408 1.00 0.00 C ATOM 0 H VAL A 26 -10.787 -3.325 -7.351 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.348 -6.158 -7.539 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.804 -4.486 -7.593 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.703 -6.518 -8.490 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.302 -6.790 -6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.199 -7.444 -8.227 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.926 -4.982 -10.027 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.427 -5.900 -9.762 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.395 -4.145 -9.471 1.00 0.00 H new ATOM 408 N ALA A 27 -10.096 -5.004 -4.764 1.00 0.00 N ATOM 409 CA ALA A 27 -9.731 -5.411 -3.381 1.00 0.00 C ATOM 410 C ALA A 27 -10.744 -6.441 -2.883 1.00 0.00 C ATOM 411 O ALA A 27 -10.424 -7.314 -2.105 1.00 0.00 O ATOM 412 CB ALA A 27 -9.748 -4.189 -2.461 1.00 0.00 C ATOM 0 H ALA A 27 -10.176 -3.998 -4.915 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.731 -5.844 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.480 -4.492 -1.449 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.030 -3.452 -2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.746 -3.751 -2.456 1.00 0.00 H new ATOM 418 N LYS A 28 -11.965 -6.349 -3.332 1.00 0.00 N ATOM 419 CA LYS A 28 -12.993 -7.329 -2.890 1.00 0.00 C ATOM 420 C LYS A 28 -12.700 -8.687 -3.536 1.00 0.00 C ATOM 421 O LYS A 28 -13.015 -9.727 -2.995 1.00 0.00 O ATOM 422 CB LYS A 28 -14.383 -6.838 -3.313 1.00 0.00 C ATOM 423 CG LYS A 28 -14.480 -5.324 -3.108 1.00 0.00 C ATOM 424 CD LYS A 28 -14.095 -4.972 -1.670 1.00 0.00 C ATOM 425 CE LYS A 28 -14.540 -3.543 -1.354 1.00 0.00 C ATOM 426 NZ LYS A 28 -13.964 -2.608 -2.363 1.00 0.00 N ATOM 0 H LYS A 28 -12.294 -5.638 -3.985 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.967 -7.430 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.564 -7.085 -4.359 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.151 -7.344 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.821 -4.810 -3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.494 -4.983 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.563 -5.671 -0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.017 -5.065 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.628 -3.479 -1.363 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.212 -3.262 -0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.702 -1.715 -1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.119 -3.037 -2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.669 -2.419 -3.104 1.00 0.00 H new ATOM 440 N LYS A 29 -12.095 -8.678 -4.694 1.00 0.00 N ATOM 441 CA LYS A 29 -11.774 -9.959 -5.384 1.00 0.00 C ATOM 442 C LYS A 29 -10.759 -10.748 -4.549 1.00 0.00 C ATOM 443 O LYS A 29 -10.412 -11.867 -4.869 1.00 0.00 O ATOM 444 CB LYS A 29 -11.184 -9.653 -6.768 1.00 0.00 C ATOM 445 CG LYS A 29 -11.293 -10.889 -7.665 1.00 0.00 C ATOM 446 CD LYS A 29 -10.624 -10.603 -9.010 1.00 0.00 C ATOM 447 CE LYS A 29 -10.629 -11.872 -9.865 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.023 -12.384 -9.987 1.00 0.00 N ATOM 0 H LYS A 29 -11.809 -7.835 -5.192 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.681 -10.553 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.714 -8.816 -7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.140 -9.355 -6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.817 -11.744 -7.184 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.340 -11.151 -7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.152 -9.802 -9.527 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.601 -10.262 -8.854 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.221 -11.659 -10.853 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.990 -12.630 -9.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.082 -13.042 -10.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.288 -12.880 -9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.673 -11.587 -10.144 1.00 0.00 H new ATOM 462 N GLN A 30 -10.282 -10.169 -3.480 1.00 0.00 N ATOM 463 CA GLN A 30 -9.289 -10.875 -2.616 1.00 0.00 C ATOM 464 C GLN A 30 -9.452 -10.388 -1.175 1.00 0.00 C ATOM 465 O GLN A 30 -9.712 -11.161 -0.274 1.00 0.00 O ATOM 466 CB GLN A 30 -7.872 -10.559 -3.103 1.00 0.00 C ATOM 467 CG GLN A 30 -7.689 -11.085 -4.527 1.00 0.00 C ATOM 468 CD GLN A 30 -6.207 -11.038 -4.902 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.476 -11.978 -4.663 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.728 -9.972 -5.485 1.00 0.00 N ATOM 0 H GLN A 30 -10.538 -9.233 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.455 -11.951 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.699 -9.483 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.138 -11.016 -2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.061 -12.107 -4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.271 -10.484 -5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.341 -9.182 -5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.741 -9.930 -5.739 1.00 0.00 H new ATOM 479 N GLY A 31 -9.313 -9.108 -0.954 1.00 0.00 N ATOM 480 CA GLY A 31 -9.471 -8.555 0.424 1.00 0.00 C ATOM 481 C GLY A 31 -8.112 -8.490 1.121 1.00 0.00 C ATOM 482 O GLY A 31 -7.953 -8.966 2.227 1.00 0.00 O ATOM 0 H GLY A 31 -9.096 -8.417 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.913 -7.560 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.154 -9.180 0.999 1.00 0.00 H new ATOM 486 N TRP A 32 -7.132 -7.899 0.493 1.00 0.00 N ATOM 487 CA TRP A 32 -5.794 -7.806 1.143 1.00 0.00 C ATOM 488 C TRP A 32 -5.960 -7.236 2.551 1.00 0.00 C ATOM 489 O TRP A 32 -6.701 -6.297 2.766 1.00 0.00 O ATOM 490 CB TRP A 32 -4.880 -6.881 0.335 1.00 0.00 C ATOM 491 CG TRP A 32 -4.903 -7.265 -1.110 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.584 -8.487 -1.594 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.214 -6.432 -2.263 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.704 -8.467 -2.974 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.084 -7.224 -3.436 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.601 -5.079 -2.407 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.328 -6.691 -4.711 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.845 -4.539 -3.689 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.708 -5.343 -4.837 1.00 0.00 C ATOM 0 H TRP A 32 -7.199 -7.480 -0.434 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.349 -8.800 1.189 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.205 -5.847 0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.861 -6.939 0.718 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.285 -9.339 -1.002 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.532 -9.273 -3.575 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.710 -4.456 -1.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.225 -7.311 -5.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.138 -3.504 -3.789 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.895 -4.924 -5.815 1.00 0.00 H new ATOM 510 N GLN A 33 -5.274 -7.787 3.516 1.00 0.00 N ATOM 511 CA GLN A 33 -5.397 -7.262 4.905 1.00 0.00 C ATOM 512 C GLN A 33 -5.212 -5.743 4.884 1.00 0.00 C ATOM 513 O GLN A 33 -4.106 -5.244 4.913 1.00 0.00 O ATOM 514 CB GLN A 33 -4.321 -7.896 5.790 1.00 0.00 C ATOM 515 CG GLN A 33 -4.421 -7.324 7.206 1.00 0.00 C ATOM 516 CD GLN A 33 -3.535 -8.139 8.149 1.00 0.00 C ATOM 517 OE1 GLN A 33 -4.020 -8.965 8.896 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.246 -7.938 8.148 1.00 0.00 N ATOM 0 H GLN A 33 -4.636 -8.575 3.403 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.381 -7.507 5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.447 -8.978 5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.332 -7.699 5.376 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.110 -6.279 7.210 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.456 -7.351 7.548 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.838 -7.244 7.521 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.646 -8.474 8.774 1.00 0.00 H new ATOM 527 N ASN A 34 -6.292 -5.006 4.819 1.00 0.00 N ATOM 528 CA ASN A 34 -6.194 -3.513 4.779 1.00 0.00 C ATOM 529 C ASN A 34 -6.465 -2.935 6.173 1.00 0.00 C ATOM 530 O ASN A 34 -7.522 -3.128 6.740 1.00 0.00 O ATOM 531 CB ASN A 34 -7.235 -2.971 3.792 1.00 0.00 C ATOM 532 CG ASN A 34 -8.534 -3.767 3.935 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.680 -4.823 3.351 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.490 -3.304 4.691 1.00 0.00 N ATOM 0 H ASN A 34 -7.242 -5.375 4.792 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.193 -3.223 4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.420 -1.914 3.985 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.859 -3.047 2.772 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.359 -3.828 4.792 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.369 -2.418 5.182 1.00 0.00 H new ATOM 541 N ARG A 35 -5.522 -2.213 6.720 1.00 0.00 N ATOM 542 CA ARG A 35 -5.728 -1.608 8.069 1.00 0.00 C ATOM 543 C ARG A 35 -6.374 -0.230 7.908 1.00 0.00 C ATOM 544 O ARG A 35 -5.829 0.649 7.272 1.00 0.00 O ATOM 545 CB ARG A 35 -4.379 -1.455 8.776 1.00 0.00 C ATOM 546 CG ARG A 35 -4.607 -1.046 10.235 1.00 0.00 C ATOM 547 CD ARG A 35 -3.276 -0.634 10.867 1.00 0.00 C ATOM 548 NE ARG A 35 -2.408 -1.834 11.025 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.134 -1.691 11.265 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.618 -0.496 11.365 1.00 0.00 N ATOM 551 NH2 ARG A 35 -0.373 -2.742 11.404 1.00 0.00 N ATOM 0 H ARG A 35 -4.618 -2.016 6.291 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.376 -2.253 8.662 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.826 -2.393 8.733 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.774 -0.705 8.268 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.316 -0.220 10.285 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.044 -1.875 10.792 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.779 0.108 10.242 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.451 -0.168 11.837 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.810 -2.768 10.945 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.211 0.326 11.255 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.378 -0.385 11.553 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.774 -3.676 11.325 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.623 -2.629 11.592 1.00 0.00 H new ATOM 723 N GLU A 47 -5.838 1.266 4.179 1.00 0.00 N ATOM 724 CA GLU A 47 -4.440 0.965 3.741 1.00 0.00 C ATOM 725 C GLU A 47 -4.375 -0.458 3.182 1.00 0.00 C ATOM 726 O GLU A 47 -5.325 -1.209 3.261 1.00 0.00 O ATOM 727 CB GLU A 47 -3.504 1.079 4.953 1.00 0.00 C ATOM 728 CG GLU A 47 -3.179 2.552 5.218 1.00 0.00 C ATOM 729 CD GLU A 47 -2.203 3.058 4.154 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.382 2.274 3.710 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.294 4.223 3.802 1.00 0.00 O ATOM 0 HA GLU A 47 -4.135 1.671 2.968 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.975 0.637 5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.586 0.521 4.769 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.093 3.146 5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.743 2.667 6.211 1.00 0.00 H new ATOM 738 N TYR A 48 -3.253 -0.833 2.620 1.00 0.00 N ATOM 739 CA TYR A 48 -3.098 -2.211 2.054 1.00 0.00 C ATOM 740 C TYR A 48 -1.744 -2.783 2.483 1.00 0.00 C ATOM 741 O TYR A 48 -0.720 -2.149 2.338 1.00 0.00 O ATOM 742 CB TYR A 48 -3.163 -2.142 0.525 1.00 0.00 C ATOM 743 CG TYR A 48 -4.561 -1.755 0.095 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.639 -2.626 0.344 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.786 -0.526 -0.557 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.940 -2.270 -0.057 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.088 -0.171 -0.959 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.165 -1.042 -0.709 1.00 0.00 C ATOM 749 OH TYR A 48 -8.441 -0.693 -1.102 1.00 0.00 O ATOM 0 H TYR A 48 -2.429 -0.238 2.528 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.899 -2.852 2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.442 -1.414 0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.893 -3.107 0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.467 -3.568 0.843 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.960 0.143 -0.748 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.766 -2.939 0.135 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.260 0.770 -1.460 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.704 0.140 -0.658 1.00 0.00 H new ATOM 759 N ASN A 49 -1.725 -3.977 3.011 1.00 0.00 N ATOM 760 CA ASN A 49 -0.431 -4.577 3.448 1.00 0.00 C ATOM 761 C ASN A 49 0.358 -5.040 2.220 1.00 0.00 C ATOM 762 O ASN A 49 -0.073 -5.902 1.479 1.00 0.00 O ATOM 763 CB ASN A 49 -0.709 -5.774 4.361 1.00 0.00 C ATOM 764 CG ASN A 49 0.610 -6.462 4.719 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.671 -5.997 4.352 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.589 -7.558 5.427 1.00 0.00 N ATOM 0 H ASN A 49 -2.547 -4.562 3.159 1.00 0.00 H new ATOM 0 HA ASN A 49 0.151 -3.833 3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.216 -5.443 5.267 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.375 -6.478 3.862 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.463 -8.024 5.672 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.301 -7.949 5.735 1.00 0.00 H new ATOM 773 N ALA A 50 1.509 -4.465 1.997 1.00 0.00 N ATOM 774 CA ALA A 50 2.333 -4.855 0.815 1.00 0.00 C ATOM 775 C ALA A 50 2.607 -6.360 0.828 1.00 0.00 C ATOM 776 O ALA A 50 2.775 -6.975 -0.206 1.00 0.00 O ATOM 777 CB ALA A 50 3.662 -4.099 0.856 1.00 0.00 C ATOM 0 H ALA A 50 1.916 -3.738 2.585 1.00 0.00 H new ATOM 0 HA ALA A 50 1.788 -4.604 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.268 -4.381 -0.005 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.471 -3.026 0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.196 -4.351 1.772 1.00 0.00 H new ATOM 783 N ASN A 51 2.662 -6.959 1.984 1.00 0.00 N ATOM 784 CA ASN A 51 2.935 -8.423 2.045 1.00 0.00 C ATOM 785 C ASN A 51 1.732 -9.192 1.496 1.00 0.00 C ATOM 786 O ASN A 51 1.832 -10.353 1.148 1.00 0.00 O ATOM 787 CB ASN A 51 3.185 -8.835 3.497 1.00 0.00 C ATOM 788 CG ASN A 51 4.398 -8.079 4.041 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.302 -6.917 4.382 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.546 -8.694 4.137 1.00 0.00 N ATOM 0 H ASN A 51 2.531 -6.501 2.886 1.00 0.00 H new ATOM 0 HA ASN A 51 3.816 -8.653 1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.306 -8.618 4.104 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.356 -9.910 3.557 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.361 -8.199 4.498 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.627 -9.670 3.851 1.00 0.00 H new ATOM 797 N SER A 52 0.595 -8.557 1.416 1.00 0.00 N ATOM 798 CA SER A 52 -0.620 -9.248 0.890 1.00 0.00 C ATOM 799 C SER A 52 -0.718 -9.045 -0.627 1.00 0.00 C ATOM 800 O SER A 52 -1.359 -9.810 -1.320 1.00 0.00 O ATOM 801 CB SER A 52 -1.860 -8.662 1.563 1.00 0.00 C ATOM 802 OG SER A 52 -1.925 -9.122 2.907 1.00 0.00 O ATOM 0 H SER A 52 0.453 -7.586 1.693 1.00 0.00 H new ATOM 0 HA SER A 52 -0.552 -10.315 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.820 -7.573 1.540 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.757 -8.959 1.021 1.00 0.00 H new ATOM 0 HG SER A 52 -2.621 -8.627 3.389 1.00 0.00 H new ATOM 808 N LEU A 53 -0.093 -8.023 -1.147 1.00 0.00 N ATOM 809 CA LEU A 53 -0.160 -7.782 -2.619 1.00 0.00 C ATOM 810 C LEU A 53 0.585 -8.918 -3.349 1.00 0.00 C ATOM 811 O LEU A 53 1.545 -9.439 -2.816 1.00 0.00 O ATOM 812 CB LEU A 53 0.521 -6.446 -2.942 1.00 0.00 C ATOM 813 CG LEU A 53 -0.154 -5.308 -2.168 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.581 -3.998 -2.468 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.628 -5.179 -2.594 1.00 0.00 C ATOM 0 H LEU A 53 0.459 -7.347 -0.620 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.201 -7.753 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.578 -6.496 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.465 -6.250 -4.013 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.113 -5.523 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.108 -3.182 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.622 -4.086 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.536 -3.792 -3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.098 -4.368 -2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.681 -4.965 -3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.150 -6.112 -2.384 1.00 0.00 H new ATOM 827 N PRO A 54 0.152 -9.276 -4.549 1.00 0.00 N ATOM 828 CA PRO A 54 0.826 -10.345 -5.308 1.00 0.00 C ATOM 829 C PRO A 54 2.312 -9.997 -5.482 1.00 0.00 C ATOM 830 O PRO A 54 2.855 -9.173 -4.773 1.00 0.00 O ATOM 831 CB PRO A 54 0.094 -10.395 -6.673 1.00 0.00 C ATOM 832 CG PRO A 54 -1.007 -9.295 -6.650 1.00 0.00 C ATOM 833 CD PRO A 54 -1.011 -8.670 -5.238 1.00 0.00 C ATOM 0 HA PRO A 54 0.786 -11.311 -4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.794 -10.221 -7.491 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.348 -11.378 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.805 -8.535 -7.405 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.982 -9.724 -6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.920 -7.585 -5.286 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.940 -8.889 -4.712 1.00 0.00 H new ATOM 841 N VAL A 55 2.967 -10.619 -6.424 1.00 0.00 N ATOM 842 CA VAL A 55 4.413 -10.332 -6.656 1.00 0.00 C ATOM 843 C VAL A 55 4.550 -9.258 -7.734 1.00 0.00 C ATOM 844 O VAL A 55 5.452 -8.444 -7.704 1.00 0.00 O ATOM 845 CB VAL A 55 5.105 -11.606 -7.136 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.611 -11.361 -7.243 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.841 -12.737 -6.140 1.00 0.00 C ATOM 0 H VAL A 55 2.561 -11.318 -7.047 1.00 0.00 H new ATOM 0 HA VAL A 55 4.870 -9.985 -5.729 1.00 0.00 H new ATOM 0 HB VAL A 55 4.713 -11.885 -8.114 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.104 -12.271 -7.586 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.799 -10.556 -7.954 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.004 -11.081 -6.266 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.335 -13.646 -6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.232 -12.459 -5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.768 -12.913 -6.065 1.00 0.00 H new ATOM 857 N GLU A 56 3.663 -9.254 -8.690 1.00 0.00 N ATOM 858 CA GLU A 56 3.741 -8.240 -9.777 1.00 0.00 C ATOM 859 C GLU A 56 3.656 -6.837 -9.174 1.00 0.00 C ATOM 860 O GLU A 56 4.333 -5.925 -9.604 1.00 0.00 O ATOM 861 CB GLU A 56 2.579 -8.441 -10.754 1.00 0.00 C ATOM 862 CG GLU A 56 2.535 -9.902 -11.230 1.00 0.00 C ATOM 863 CD GLU A 56 1.826 -10.770 -10.186 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.636 -10.581 -9.995 1.00 0.00 O ATOM 865 OE2 GLU A 56 2.486 -11.609 -9.597 1.00 0.00 O ATOM 0 H GLU A 56 2.886 -9.911 -8.765 1.00 0.00 H new ATOM 0 HA GLU A 56 4.686 -8.354 -10.308 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.638 -8.180 -10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.694 -7.775 -11.609 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.013 -9.967 -12.185 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.548 -10.270 -11.395 1.00 0.00 H new ATOM 872 N ALA A 57 2.825 -6.655 -8.184 1.00 0.00 N ATOM 873 CA ALA A 57 2.695 -5.307 -7.560 1.00 0.00 C ATOM 874 C ALA A 57 3.815 -5.096 -6.540 1.00 0.00 C ATOM 875 O ALA A 57 4.306 -4.001 -6.369 1.00 0.00 O ATOM 876 CB ALA A 57 1.338 -5.194 -6.863 1.00 0.00 C ATOM 0 H ALA A 57 2.231 -7.380 -7.781 1.00 0.00 H new ATOM 0 HA ALA A 57 2.769 -4.545 -8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.244 -4.208 -6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.541 -5.334 -7.593 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.261 -5.960 -6.091 1.00 0.00 H new ATOM 882 N LYS A 58 4.225 -6.131 -5.856 1.00 0.00 N ATOM 883 CA LYS A 58 5.313 -5.971 -4.847 1.00 0.00 C ATOM 884 C LYS A 58 6.570 -5.432 -5.534 1.00 0.00 C ATOM 885 O LYS A 58 7.270 -4.593 -5.003 1.00 0.00 O ATOM 886 CB LYS A 58 5.621 -7.324 -4.197 1.00 0.00 C ATOM 887 CG LYS A 58 6.771 -7.168 -3.184 1.00 0.00 C ATOM 888 CD LYS A 58 6.712 -8.291 -2.130 1.00 0.00 C ATOM 889 CE LYS A 58 5.774 -7.893 -0.984 1.00 0.00 C ATOM 890 NZ LYS A 58 5.783 -8.957 0.059 1.00 0.00 N ATOM 0 H LYS A 58 3.855 -7.077 -5.952 1.00 0.00 H new ATOM 0 HA LYS A 58 4.991 -5.270 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.732 -7.707 -3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.894 -8.051 -4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.729 -7.198 -3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.704 -6.197 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.363 -9.215 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.711 -8.487 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.092 -6.944 -0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.762 -7.748 -1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.774 -8.519 1.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.942 -9.558 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.639 -9.538 -0.045 1.00 0.00 H new ATOM 904 N ALA A 59 6.859 -5.901 -6.716 1.00 0.00 N ATOM 905 CA ALA A 59 8.064 -5.406 -7.434 1.00 0.00 C ATOM 906 C ALA A 59 7.821 -3.965 -7.876 1.00 0.00 C ATOM 907 O ALA A 59 8.605 -3.080 -7.600 1.00 0.00 O ATOM 908 CB ALA A 59 8.326 -6.282 -8.660 1.00 0.00 C ATOM 0 H ALA A 59 6.313 -6.604 -7.214 1.00 0.00 H new ATOM 0 HA ALA A 59 8.930 -5.448 -6.774 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.209 -5.918 -9.185 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.491 -7.312 -8.343 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.465 -6.241 -9.327 1.00 0.00 H new ATOM 914 N ALA A 60 6.734 -3.721 -8.556 1.00 0.00 N ATOM 915 CA ALA A 60 6.435 -2.335 -9.011 1.00 0.00 C ATOM 916 C ALA A 60 6.150 -1.450 -7.794 1.00 0.00 C ATOM 917 O ALA A 60 6.230 -0.238 -7.865 1.00 0.00 O ATOM 918 CB ALA A 60 5.212 -2.358 -9.930 1.00 0.00 C ATOM 0 H ALA A 60 6.040 -4.422 -8.816 1.00 0.00 H new ATOM 0 HA ALA A 60 7.290 -1.934 -9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.990 -1.345 -10.265 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.418 -2.989 -10.794 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.356 -2.756 -9.386 1.00 0.00 H new ATOM 924 N LEU A 61 5.823 -2.043 -6.677 1.00 0.00 N ATOM 925 CA LEU A 61 5.539 -1.233 -5.457 1.00 0.00 C ATOM 926 C LEU A 61 6.807 -0.485 -5.052 1.00 0.00 C ATOM 927 O LEU A 61 6.908 0.715 -5.213 1.00 0.00 O ATOM 928 CB LEU A 61 5.090 -2.156 -4.315 1.00 0.00 C ATOM 929 CG LEU A 61 5.029 -1.383 -2.991 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.174 -0.120 -3.162 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.412 -2.284 -1.919 1.00 0.00 C ATOM 0 H LEU A 61 5.740 -3.052 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 61 4.743 -0.518 -5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.110 -2.576 -4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.782 -2.993 -4.223 1.00 0.00 H new ATOM 0 HG LEU A 61 6.035 -1.088 -2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.135 0.424 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.615 0.516 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.164 -0.402 -3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.364 -1.744 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.406 -2.574 -2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.026 -3.176 -1.796 1.00 0.00 H new