USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= -4.44! C(o=-5.3!,f=-20!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.833 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0573 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -58:sc= 0.263 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 22 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.0318) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0507 X(o=-0.051,f=-0.21) USER MOD Single : A 30 GLN : amide:sc= -0.0466 K(o=-0.047,f=-1.5) USER MOD Single : A 31 THR OG1 : rot 48:sc= 0.469 USER MOD Single : A 32 THR OG1 : rot 35:sc= 0.348 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0641 USER MOD Single : A 36 HIS : no HD1:sc= -3.34! C(o=-3.3!,f=-4.1!) USER MOD Single : A 39 MET CE :methyl 156:sc= -0.109 (180deg=-0.567) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.125 -5.679 -18.031 1.00 0.00 N ATOM 2 CA GLY A 1 -8.017 -5.730 -17.096 1.00 0.00 C ATOM 3 C GLY A 1 -8.466 -6.042 -15.682 1.00 0.00 C ATOM 4 O GLY A 1 -8.696 -5.135 -14.882 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.766 -5.463 -18.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.610 -6.599 -18.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.794 -4.939 -17.737 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.304 -6.487 -17.423 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.493 -4.774 -17.105 1.00 0.00 H new ATOM 8 N SER A 2 -8.592 -7.329 -15.373 1.00 0.00 N ATOM 9 CA SER A 2 -9.022 -7.758 -14.047 1.00 0.00 C ATOM 10 C SER A 2 -8.459 -6.837 -12.969 1.00 0.00 C ATOM 11 O SER A 2 -9.197 -6.326 -12.126 1.00 0.00 O ATOM 12 CB SER A 2 -8.579 -9.199 -13.786 1.00 0.00 C ATOM 13 OG SER A 2 -9.089 -9.673 -12.552 1.00 0.00 O ATOM 0 H SER A 2 -8.403 -8.092 -16.023 1.00 0.00 H new ATOM 0 HA SER A 2 -10.110 -7.708 -14.011 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.924 -9.841 -14.596 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.490 -9.252 -13.778 1.00 0.00 H new ATOM 0 HG SER A 2 -8.793 -10.596 -12.409 1.00 0.00 H new ATOM 19 N SER A 3 -7.147 -6.630 -13.003 1.00 0.00 N ATOM 20 CA SER A 3 -6.482 -5.774 -12.027 1.00 0.00 C ATOM 21 C SER A 3 -6.197 -4.396 -12.617 1.00 0.00 C ATOM 22 O SER A 3 -6.196 -4.219 -13.835 1.00 0.00 O ATOM 23 CB SER A 3 -5.178 -6.419 -11.555 1.00 0.00 C ATOM 24 OG SER A 3 -4.332 -6.721 -12.651 1.00 0.00 O ATOM 0 H SER A 3 -6.523 -7.043 -13.696 1.00 0.00 H new ATOM 0 HA SER A 3 -7.149 -5.653 -11.173 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.663 -5.746 -10.869 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.400 -7.331 -11.001 1.00 0.00 H new ATOM 0 HG SER A 3 -3.505 -7.131 -12.322 1.00 0.00 H new ATOM 30 N GLY A 4 -5.954 -3.423 -11.744 1.00 0.00 N ATOM 31 CA GLY A 4 -5.671 -2.074 -12.197 1.00 0.00 C ATOM 32 C GLY A 4 -4.693 -1.352 -11.291 1.00 0.00 C ATOM 33 O GLY A 4 -3.585 -1.012 -11.708 1.00 0.00 O ATOM 0 H GLY A 4 -5.948 -3.545 -10.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.266 -2.111 -13.208 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.601 -1.508 -12.247 1.00 0.00 H new ATOM 37 N SER A 5 -5.103 -1.116 -10.049 1.00 0.00 N ATOM 38 CA SER A 5 -4.256 -0.425 -9.083 1.00 0.00 C ATOM 39 C SER A 5 -3.067 -1.292 -8.684 1.00 0.00 C ATOM 40 O SER A 5 -1.913 -0.917 -8.892 1.00 0.00 O ATOM 41 CB SER A 5 -5.066 -0.047 -7.842 1.00 0.00 C ATOM 42 OG SER A 5 -5.747 -1.173 -7.315 1.00 0.00 O ATOM 0 H SER A 5 -6.016 -1.393 -9.688 1.00 0.00 H new ATOM 0 HA SER A 5 -3.879 0.483 -9.552 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.403 0.369 -7.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.786 0.731 -8.097 1.00 0.00 H new ATOM 0 HG SER A 5 -6.256 -0.906 -6.521 1.00 0.00 H new ATOM 48 N SER A 6 -3.357 -2.455 -8.109 1.00 0.00 N ATOM 49 CA SER A 6 -2.312 -3.376 -7.677 1.00 0.00 C ATOM 50 C SER A 6 -1.383 -3.726 -8.835 1.00 0.00 C ATOM 51 O SER A 6 -1.820 -4.248 -9.860 1.00 0.00 O ATOM 52 CB SER A 6 -2.933 -4.651 -7.102 1.00 0.00 C ATOM 53 OG SER A 6 -1.935 -5.607 -6.788 1.00 0.00 O ATOM 0 H SER A 6 -4.307 -2.782 -7.932 1.00 0.00 H new ATOM 0 HA SER A 6 -1.726 -2.884 -6.901 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.504 -4.409 -6.206 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.634 -5.075 -7.822 1.00 0.00 H new ATOM 0 HG SER A 6 -2.357 -6.412 -6.421 1.00 0.00 H new ATOM 59 N GLY A 7 -0.097 -3.435 -8.663 1.00 0.00 N ATOM 60 CA GLY A 7 0.874 -3.725 -9.701 1.00 0.00 C ATOM 61 C GLY A 7 1.667 -2.501 -10.112 1.00 0.00 C ATOM 62 O GLY A 7 1.808 -2.213 -11.302 1.00 0.00 O ATOM 0 H GLY A 7 0.289 -3.004 -7.823 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.559 -4.496 -9.348 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.360 -4.130 -10.572 1.00 0.00 H new ATOM 66 N LEU A 8 2.186 -1.776 -9.127 1.00 0.00 N ATOM 67 CA LEU A 8 2.968 -0.573 -9.392 1.00 0.00 C ATOM 68 C LEU A 8 4.380 -0.931 -9.846 1.00 0.00 C ATOM 69 O LEU A 8 4.894 -2.014 -9.564 1.00 0.00 O ATOM 70 CB LEU A 8 3.029 0.305 -8.141 1.00 0.00 C ATOM 71 CG LEU A 8 1.776 1.126 -7.836 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.054 2.133 -6.731 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.280 1.830 -9.090 1.00 0.00 C ATOM 0 H LEU A 8 2.080 -2.000 -8.138 1.00 0.00 H new ATOM 0 HA LEU A 8 2.478 -0.019 -10.193 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.238 -0.334 -7.283 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.872 0.989 -8.242 1.00 0.00 H new ATOM 0 HG LEU A 8 0.995 0.447 -7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.151 2.708 -6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.360 1.606 -5.827 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.851 2.807 -7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.388 2.409 -8.853 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.057 2.497 -9.464 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.040 1.089 -9.852 1.00 0.00 H new ATOM 85 N PRO A 9 5.025 0.000 -10.564 1.00 0.00 N ATOM 86 CA PRO A 9 6.387 -0.193 -11.069 1.00 0.00 C ATOM 87 C PRO A 9 7.426 -0.191 -9.953 1.00 0.00 C ATOM 88 O PRO A 9 7.272 0.507 -8.950 1.00 0.00 O ATOM 89 CB PRO A 9 6.596 1.008 -11.995 1.00 0.00 C ATOM 90 CG PRO A 9 5.668 2.052 -11.477 1.00 0.00 C ATOM 91 CD PRO A 9 4.474 1.314 -10.938 1.00 0.00 C ATOM 0 HA PRO A 9 6.504 -1.157 -11.564 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.630 1.351 -11.971 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.368 0.754 -13.030 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.145 2.646 -10.697 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.376 2.742 -12.269 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.039 1.826 -10.080 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.687 1.221 -11.687 1.00 0.00 H new ATOM 99 N TYR A 10 8.482 -0.975 -10.132 1.00 0.00 N ATOM 100 CA TYR A 10 9.545 -1.065 -9.138 1.00 0.00 C ATOM 101 C TYR A 10 10.101 0.317 -8.809 1.00 0.00 C ATOM 102 O TYR A 10 10.602 1.022 -9.683 1.00 0.00 O ATOM 103 CB TYR A 10 10.669 -1.972 -9.643 1.00 0.00 C ATOM 104 CG TYR A 10 11.842 -2.067 -8.695 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.672 -0.975 -8.472 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.122 -3.250 -8.021 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.745 -1.058 -7.607 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.192 -3.342 -7.152 1.00 0.00 C ATOM 109 CZ TYR A 10 14.001 -2.243 -6.949 1.00 0.00 C ATOM 110 OH TYR A 10 15.069 -2.330 -6.085 1.00 0.00 O ATOM 0 H TYR A 10 8.625 -1.558 -10.957 1.00 0.00 H new ATOM 0 HA TYR A 10 9.122 -1.493 -8.229 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.269 -2.971 -9.814 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.020 -1.600 -10.606 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.474 -0.045 -8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.492 -4.113 -8.180 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.380 -0.200 -7.446 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.394 -4.268 -6.635 1.00 0.00 H new ATOM 0 HH TYR A 10 15.108 -3.232 -5.703 1.00 0.00 H new ATOM 120 N GLY A 11 10.009 0.697 -7.538 1.00 0.00 N ATOM 121 CA GLY A 11 10.507 1.992 -7.113 1.00 0.00 C ATOM 122 C GLY A 11 9.435 2.837 -6.454 1.00 0.00 C ATOM 123 O GLY A 11 9.710 3.572 -5.506 1.00 0.00 O ATOM 0 H GLY A 11 9.598 0.131 -6.795 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.333 1.849 -6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.907 2.525 -7.976 1.00 0.00 H new ATOM 127 N TRP A 12 8.210 2.735 -6.958 1.00 0.00 N ATOM 128 CA TRP A 12 7.093 3.498 -6.413 1.00 0.00 C ATOM 129 C TRP A 12 6.401 2.727 -5.295 1.00 0.00 C ATOM 130 O TRP A 12 6.510 1.504 -5.214 1.00 0.00 O ATOM 131 CB TRP A 12 6.089 3.831 -7.518 1.00 0.00 C ATOM 132 CG TRP A 12 6.539 4.943 -8.415 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.249 4.824 -9.576 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.311 6.344 -8.224 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.476 6.066 -10.118 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.911 7.015 -9.308 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.658 7.096 -7.244 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.876 8.401 -9.436 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.625 8.472 -7.372 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.230 9.113 -8.461 1.00 0.00 C ATOM 0 H TRP A 12 7.965 2.131 -7.743 1.00 0.00 H new ATOM 0 HA TRP A 12 7.487 4.426 -5.998 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.912 2.939 -8.119 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.137 4.104 -7.063 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.583 3.891 -10.005 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.983 6.251 -10.983 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.187 6.611 -6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.342 8.897 -10.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.124 9.063 -6.620 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.186 10.190 -8.533 1.00 0.00 H new ATOM 151 N GLU A 13 5.689 3.450 -4.436 1.00 0.00 N ATOM 152 CA GLU A 13 4.980 2.831 -3.322 1.00 0.00 C ATOM 153 C GLU A 13 3.752 3.651 -2.936 1.00 0.00 C ATOM 154 O GLU A 13 3.863 4.825 -2.586 1.00 0.00 O ATOM 155 CB GLU A 13 5.910 2.685 -2.115 1.00 0.00 C ATOM 156 CG GLU A 13 5.296 1.904 -0.965 1.00 0.00 C ATOM 157 CD GLU A 13 5.570 0.416 -1.059 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.719 0.007 -0.792 1.00 0.00 O ATOM 159 OE2 GLU A 13 4.636 -0.340 -1.400 1.00 0.00 O ATOM 0 H GLU A 13 5.588 4.464 -4.490 1.00 0.00 H new ATOM 0 HA GLU A 13 4.650 1.842 -3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.827 2.189 -2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.190 3.677 -1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.690 2.283 -0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.219 2.071 -0.951 1.00 0.00 H new ATOM 166 N GLU A 14 2.583 3.022 -3.004 1.00 0.00 N ATOM 167 CA GLU A 14 1.335 3.694 -2.663 1.00 0.00 C ATOM 168 C GLU A 14 0.990 3.488 -1.191 1.00 0.00 C ATOM 169 O GLU A 14 0.770 2.362 -0.745 1.00 0.00 O ATOM 170 CB GLU A 14 0.194 3.175 -3.542 1.00 0.00 C ATOM 171 CG GLU A 14 -0.092 1.694 -3.356 1.00 0.00 C ATOM 172 CD GLU A 14 -1.121 1.430 -2.274 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.893 2.356 -1.950 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.152 0.296 -1.750 1.00 0.00 O ATOM 0 H GLU A 14 2.474 2.049 -3.292 1.00 0.00 H new ATOM 0 HA GLU A 14 1.467 4.761 -2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.710 3.742 -3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.439 3.361 -4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.445 1.275 -4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.834 1.178 -3.105 1.00 0.00 H new ATOM 181 N ALA A 15 0.947 4.584 -0.441 1.00 0.00 N ATOM 182 CA ALA A 15 0.629 4.526 0.981 1.00 0.00 C ATOM 183 C ALA A 15 -0.608 5.358 1.301 1.00 0.00 C ATOM 184 O ALA A 15 -1.196 5.980 0.416 1.00 0.00 O ATOM 185 CB ALA A 15 1.815 5.000 1.807 1.00 0.00 C ATOM 0 H ALA A 15 1.128 5.523 -0.794 1.00 0.00 H new ATOM 0 HA ALA A 15 0.413 3.489 1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.563 4.951 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.675 4.361 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.058 6.028 1.539 1.00 0.00 H new ATOM 191 N TYR A 16 -0.998 5.364 2.571 1.00 0.00 N ATOM 192 CA TYR A 16 -2.167 6.118 3.007 1.00 0.00 C ATOM 193 C TYR A 16 -1.840 6.973 4.228 1.00 0.00 C ATOM 194 O TYR A 16 -0.913 6.674 4.981 1.00 0.00 O ATOM 195 CB TYR A 16 -3.321 5.167 3.332 1.00 0.00 C ATOM 196 CG TYR A 16 -3.647 4.206 2.211 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.818 3.127 1.931 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.785 4.377 1.432 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.111 2.248 0.907 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.088 3.501 0.408 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.247 2.438 0.149 1.00 0.00 C ATOM 202 OH TYR A 16 -4.544 1.563 -0.871 1.00 0.00 O ATOM 0 H TYR A 16 -0.522 4.855 3.316 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.466 6.778 2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.070 4.597 4.227 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.209 5.754 3.566 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.929 2.973 2.524 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.444 5.209 1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.454 1.416 0.701 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.978 3.647 -0.186 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.805 1.549 -1.515 1.00 0.00 H new ATOM 212 N THR A 17 -2.608 8.042 4.417 1.00 0.00 N ATOM 213 CA THR A 17 -2.401 8.942 5.544 1.00 0.00 C ATOM 214 C THR A 17 -3.278 8.551 6.728 1.00 0.00 C ATOM 215 O THR A 17 -4.105 7.645 6.628 1.00 0.00 O ATOM 216 CB THR A 17 -2.701 10.403 5.158 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.115 10.627 5.149 1.00 0.00 O ATOM 218 CG2 THR A 17 -2.122 10.731 3.790 1.00 0.00 C ATOM 0 H THR A 17 -3.379 8.305 3.803 1.00 0.00 H new ATOM 0 HA THR A 17 -1.352 8.857 5.828 1.00 0.00 H new ATOM 0 HB THR A 17 -2.235 11.054 5.898 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.297 11.558 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.346 11.768 3.539 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.042 10.588 3.808 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.563 10.073 3.041 1.00 0.00 H new ATOM 226 N ALA A 18 -3.092 9.240 7.849 1.00 0.00 N ATOM 227 CA ALA A 18 -3.868 8.966 9.052 1.00 0.00 C ATOM 228 C ALA A 18 -5.357 9.184 8.806 1.00 0.00 C ATOM 229 O ALA A 18 -6.199 8.706 9.567 1.00 0.00 O ATOM 230 CB ALA A 18 -3.388 9.840 10.201 1.00 0.00 C ATOM 0 H ALA A 18 -2.410 9.992 7.949 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.719 7.920 9.319 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.977 9.624 11.093 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.337 9.633 10.401 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.506 10.890 9.933 1.00 0.00 H new ATOM 236 N ASP A 19 -5.676 9.910 7.740 1.00 0.00 N ATOM 237 CA ASP A 19 -7.064 10.192 7.393 1.00 0.00 C ATOM 238 C ASP A 19 -7.653 9.066 6.550 1.00 0.00 C ATOM 239 O ASP A 19 -8.793 8.653 6.756 1.00 0.00 O ATOM 240 CB ASP A 19 -7.164 11.518 6.637 1.00 0.00 C ATOM 241 CG ASP A 19 -6.476 12.654 7.368 1.00 0.00 C ATOM 242 OD1 ASP A 19 -5.233 12.622 7.479 1.00 0.00 O ATOM 243 OD2 ASP A 19 -7.182 13.576 7.830 1.00 0.00 O ATOM 0 H ASP A 19 -4.992 10.314 7.101 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.636 10.266 8.318 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.719 11.404 5.648 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.214 11.769 6.487 1.00 0.00 H new ATOM 248 N GLY A 20 -6.867 8.573 5.597 1.00 0.00 N ATOM 249 CA GLY A 20 -7.328 7.500 4.736 1.00 0.00 C ATOM 250 C GLY A 20 -6.899 7.688 3.295 1.00 0.00 C ATOM 251 O GLY A 20 -6.757 6.717 2.550 1.00 0.00 O ATOM 0 H GLY A 20 -5.919 8.898 5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.942 6.550 5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.415 7.442 4.783 1.00 0.00 H new ATOM 255 N ILE A 21 -6.693 8.940 2.899 1.00 0.00 N ATOM 256 CA ILE A 21 -6.278 9.251 1.537 1.00 0.00 C ATOM 257 C ILE A 21 -5.077 8.408 1.121 1.00 0.00 C ATOM 258 O ILE A 21 -4.331 7.911 1.966 1.00 0.00 O ATOM 259 CB ILE A 21 -5.922 10.742 1.384 1.00 0.00 C ATOM 260 CG1 ILE A 21 -7.132 11.615 1.721 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.434 11.027 -0.029 1.00 0.00 C ATOM 262 CD1 ILE A 21 -8.280 11.459 0.748 1.00 0.00 C ATOM 0 H ILE A 21 -6.807 9.755 3.502 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.123 9.019 0.889 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.119 10.982 2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.480 11.368 2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.822 12.660 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.186 12.084 -0.122 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.548 10.427 -0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.218 10.774 -0.743 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.103 12.107 1.049 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.948 11.735 -0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.617 10.422 0.746 1.00 0.00 H new ATOM 274 N LYS A 22 -4.894 8.252 -0.185 1.00 0.00 N ATOM 275 CA LYS A 22 -3.782 7.472 -0.715 1.00 0.00 C ATOM 276 C LYS A 22 -2.919 8.318 -1.645 1.00 0.00 C ATOM 277 O LYS A 22 -3.433 9.107 -2.438 1.00 0.00 O ATOM 278 CB LYS A 22 -4.305 6.243 -1.463 1.00 0.00 C ATOM 279 CG LYS A 22 -3.300 5.650 -2.436 1.00 0.00 C ATOM 280 CD LYS A 22 -3.430 6.269 -3.818 1.00 0.00 C ATOM 281 CE LYS A 22 -4.557 5.627 -4.612 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.173 6.584 -5.573 1.00 0.00 N ATOM 0 H LYS A 22 -5.502 8.656 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.168 7.145 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.590 5.481 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.208 6.517 -2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.290 5.809 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.450 4.572 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.614 7.339 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.491 6.154 -4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.173 4.764 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.320 5.259 -3.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.207 6.570 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.817 7.543 -5.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.926 6.308 -6.545 1.00 0.00 H new ATOM 296 N TYR A 23 -1.606 8.146 -1.544 1.00 0.00 N ATOM 297 CA TYR A 23 -0.671 8.895 -2.376 1.00 0.00 C ATOM 298 C TYR A 23 0.449 7.993 -2.885 1.00 0.00 C ATOM 299 O TYR A 23 0.696 6.920 -2.334 1.00 0.00 O ATOM 300 CB TYR A 23 -0.080 10.066 -1.589 1.00 0.00 C ATOM 301 CG TYR A 23 0.697 9.641 -0.364 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.042 9.216 0.785 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.086 9.667 -0.354 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.748 8.827 1.908 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.800 9.279 0.763 1.00 0.00 C ATOM 306 CZ TYR A 23 2.126 8.860 1.891 1.00 0.00 C ATOM 307 OH TYR A 23 2.834 8.474 3.007 1.00 0.00 O ATOM 0 H TYR A 23 -1.165 7.495 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.219 9.283 -3.235 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.576 10.639 -2.244 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.887 10.732 -1.284 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.038 9.189 0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.617 9.996 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.223 8.499 2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.880 9.304 0.753 1.00 0.00 H new ATOM 0 HH TYR A 23 3.794 8.555 2.829 1.00 0.00 H new ATOM 317 N PHE A 24 1.125 8.436 -3.940 1.00 0.00 N ATOM 318 CA PHE A 24 2.219 7.670 -4.524 1.00 0.00 C ATOM 319 C PHE A 24 3.564 8.319 -4.214 1.00 0.00 C ATOM 320 O PHE A 24 3.774 9.501 -4.490 1.00 0.00 O ATOM 321 CB PHE A 24 2.035 7.551 -6.039 1.00 0.00 C ATOM 322 CG PHE A 24 0.755 6.872 -6.436 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.465 7.502 -6.252 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.773 5.604 -6.993 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.644 6.879 -6.615 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.403 4.975 -7.359 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.613 5.615 -7.171 1.00 0.00 C ATOM 0 H PHE A 24 0.934 9.322 -4.408 1.00 0.00 H new ATOM 0 HA PHE A 24 2.206 6.673 -4.084 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.060 8.548 -6.479 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.876 6.997 -6.457 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.495 8.491 -5.820 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.717 5.101 -7.143 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.589 7.380 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.376 3.986 -7.791 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.533 5.128 -7.458 1.00 0.00 H new ATOM 337 N ILE A 25 4.472 7.539 -3.637 1.00 0.00 N ATOM 338 CA ILE A 25 5.797 8.037 -3.289 1.00 0.00 C ATOM 339 C ILE A 25 6.889 7.117 -3.826 1.00 0.00 C ATOM 340 O ILE A 25 6.752 5.895 -3.801 1.00 0.00 O ATOM 341 CB ILE A 25 5.963 8.177 -1.765 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.156 9.079 -1.441 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.136 6.809 -1.122 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.186 9.548 -0.003 1.00 0.00 C ATOM 0 H ILE A 25 4.314 6.559 -3.401 1.00 0.00 H new ATOM 0 HA ILE A 25 5.895 9.020 -3.749 1.00 0.00 H new ATOM 0 HB ILE A 25 5.063 8.636 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.078 8.540 -1.658 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.133 9.949 -2.098 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.252 6.925 -0.044 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.258 6.196 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.022 6.324 -1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.058 10.183 0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.281 10.115 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.241 8.685 0.660 1.00 0.00 H new ATOM 356 N ASN A 26 7.973 7.714 -4.308 1.00 0.00 N ATOM 357 CA ASN A 26 9.090 6.948 -4.850 1.00 0.00 C ATOM 358 C ASN A 26 10.233 6.867 -3.843 1.00 0.00 C ATOM 359 O ASN A 26 10.395 7.749 -2.998 1.00 0.00 O ATOM 360 CB ASN A 26 9.586 7.581 -6.152 1.00 0.00 C ATOM 361 CG ASN A 26 10.384 6.610 -7.000 1.00 0.00 C ATOM 362 OD1 ASN A 26 10.963 5.652 -6.488 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.417 6.854 -8.305 1.00 0.00 N ATOM 0 H ASN A 26 8.103 8.725 -4.335 1.00 0.00 H new ATOM 0 HA ASN A 26 8.739 5.937 -5.056 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.732 7.943 -6.725 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.204 8.448 -5.919 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.937 6.235 -8.927 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.922 7.660 -8.686 1.00 0.00 H new ATOM 370 N HIS A 27 11.025 5.803 -3.939 1.00 0.00 N ATOM 371 CA HIS A 27 12.154 5.607 -3.037 1.00 0.00 C ATOM 372 C HIS A 27 13.462 6.020 -3.706 1.00 0.00 C ATOM 373 O HIS A 27 14.390 6.486 -3.045 1.00 0.00 O ATOM 374 CB HIS A 27 12.233 4.146 -2.594 1.00 0.00 C ATOM 375 CG HIS A 27 11.204 3.774 -1.572 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.911 4.561 -0.479 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.397 2.691 -1.482 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.968 3.978 0.241 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.639 2.841 -0.347 1.00 0.00 N ATOM 0 H HIS A 27 10.905 5.064 -4.632 1.00 0.00 H new ATOM 0 HA HIS A 27 12.000 6.236 -2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.115 3.503 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.225 3.952 -2.186 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.357 1.863 -2.174 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.540 4.365 1.154 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.936 2.182 -0.012 1.00 0.00 H new ATOM 387 N VAL A 28 13.529 5.844 -5.022 1.00 0.00 N ATOM 388 CA VAL A 28 14.722 6.198 -5.781 1.00 0.00 C ATOM 389 C VAL A 28 14.829 7.708 -5.965 1.00 0.00 C ATOM 390 O VAL A 28 15.926 8.266 -5.986 1.00 0.00 O ATOM 391 CB VAL A 28 14.728 5.522 -7.165 1.00 0.00 C ATOM 392 CG1 VAL A 28 14.702 4.008 -7.020 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.552 6.006 -7.999 1.00 0.00 C ATOM 0 H VAL A 28 12.771 5.458 -5.584 1.00 0.00 H new ATOM 0 HA VAL A 28 15.578 5.843 -5.208 1.00 0.00 H new ATOM 0 HB VAL A 28 15.648 5.798 -7.681 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.707 3.548 -8.008 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.580 3.681 -6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.801 3.709 -6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.572 5.518 -8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 28 12.620 5.762 -7.490 1.00 0.00 H new ATOM 0 HG23 VAL A 28 13.620 7.086 -8.132 1.00 0.00 H new ATOM 403 N THR A 29 13.681 8.365 -6.097 1.00 0.00 N ATOM 404 CA THR A 29 13.645 9.811 -6.280 1.00 0.00 C ATOM 405 C THR A 29 13.119 10.509 -5.031 1.00 0.00 C ATOM 406 O THR A 29 13.107 11.738 -4.955 1.00 0.00 O ATOM 407 CB THR A 29 12.766 10.203 -7.482 1.00 0.00 C ATOM 408 OG1 THR A 29 11.528 9.484 -7.440 1.00 0.00 O ATOM 409 CG2 THR A 29 13.482 9.914 -8.793 1.00 0.00 C ATOM 0 H THR A 29 12.764 7.919 -6.081 1.00 0.00 H new ATOM 0 HA THR A 29 14.669 10.132 -6.469 1.00 0.00 H new ATOM 0 HB THR A 29 12.566 11.273 -7.424 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.975 9.740 -8.207 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.842 10.199 -9.628 1.00 0.00 H new ATOM 0 HG22 THR A 29 14.409 10.486 -8.835 1.00 0.00 H new ATOM 0 HG23 THR A 29 13.709 8.850 -8.857 1.00 0.00 H new ATOM 417 N GLN A 30 12.686 9.719 -4.054 1.00 0.00 N ATOM 418 CA GLN A 30 12.158 10.264 -2.809 1.00 0.00 C ATOM 419 C GLN A 30 11.248 11.457 -3.078 1.00 0.00 C ATOM 420 O GLN A 30 11.417 12.526 -2.491 1.00 0.00 O ATOM 421 CB GLN A 30 13.304 10.679 -1.884 1.00 0.00 C ATOM 422 CG GLN A 30 13.863 9.534 -1.056 1.00 0.00 C ATOM 423 CD GLN A 30 15.315 9.744 -0.675 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.884 10.809 -0.914 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.924 8.726 -0.078 1.00 0.00 N ATOM 0 H GLN A 30 12.690 8.700 -4.100 1.00 0.00 H new ATOM 0 HA GLN A 30 11.570 9.486 -2.322 1.00 0.00 H new ATOM 0 HB2 GLN A 30 14.107 11.108 -2.484 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.953 11.463 -1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.267 9.420 -0.151 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.770 8.605 -1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.414 7.861 0.101 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.901 8.809 0.202 1.00 0.00 H new ATOM 434 N THR A 31 10.282 11.269 -3.972 1.00 0.00 N ATOM 435 CA THR A 31 9.346 12.330 -4.321 1.00 0.00 C ATOM 436 C THR A 31 7.909 11.915 -4.025 1.00 0.00 C ATOM 437 O THR A 31 7.531 10.760 -4.227 1.00 0.00 O ATOM 438 CB THR A 31 9.462 12.714 -5.808 1.00 0.00 C ATOM 439 OG1 THR A 31 10.808 13.096 -6.112 1.00 0.00 O ATOM 440 CG2 THR A 31 8.517 13.857 -6.146 1.00 0.00 C ATOM 0 H THR A 31 10.128 10.391 -4.468 1.00 0.00 H new ATOM 0 HA THR A 31 9.605 13.194 -3.709 1.00 0.00 H new ATOM 0 HB THR A 31 9.187 11.846 -6.407 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.427 12.426 -5.754 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.616 14.111 -7.201 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.490 13.553 -5.941 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.766 14.727 -5.538 1.00 0.00 H new ATOM 448 N THR A 32 7.110 12.863 -3.546 1.00 0.00 N ATOM 449 CA THR A 32 5.715 12.596 -3.223 1.00 0.00 C ATOM 450 C THR A 32 4.784 13.184 -4.276 1.00 0.00 C ATOM 451 O THR A 32 4.769 14.395 -4.499 1.00 0.00 O ATOM 452 CB THR A 32 5.338 13.169 -1.843 1.00 0.00 C ATOM 453 OG1 THR A 32 5.627 14.571 -1.800 1.00 0.00 O ATOM 454 CG2 THR A 32 6.097 12.455 -0.735 1.00 0.00 C ATOM 0 H THR A 32 7.406 13.824 -3.373 1.00 0.00 H new ATOM 0 HA THR A 32 5.598 11.513 -3.203 1.00 0.00 H new ATOM 0 HB THR A 32 4.270 13.013 -1.688 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.456 14.967 -2.680 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.814 12.877 0.230 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.853 11.393 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.169 12.583 -0.887 1.00 0.00 H new ATOM 462 N SER A 33 4.007 12.320 -4.922 1.00 0.00 N ATOM 463 CA SER A 33 3.074 12.755 -5.955 1.00 0.00 C ATOM 464 C SER A 33 1.836 11.864 -5.979 1.00 0.00 C ATOM 465 O SER A 33 1.872 10.721 -5.523 1.00 0.00 O ATOM 466 CB SER A 33 3.754 12.739 -7.325 1.00 0.00 C ATOM 467 OG SER A 33 5.013 13.388 -7.278 1.00 0.00 O ATOM 0 H SER A 33 4.005 11.315 -4.748 1.00 0.00 H new ATOM 0 HA SER A 33 2.763 13.774 -5.723 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.885 11.709 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.115 13.232 -8.057 1.00 0.00 H new ATOM 0 HG SER A 33 5.427 13.363 -8.166 1.00 0.00 H new ATOM 473 N TRP A 34 0.743 12.395 -6.514 1.00 0.00 N ATOM 474 CA TRP A 34 -0.507 11.649 -6.597 1.00 0.00 C ATOM 475 C TRP A 34 -0.808 11.250 -8.038 1.00 0.00 C ATOM 476 O TRP A 34 -1.384 12.027 -8.799 1.00 0.00 O ATOM 477 CB TRP A 34 -1.661 12.481 -6.035 1.00 0.00 C ATOM 478 CG TRP A 34 -1.242 13.412 -4.937 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.493 14.547 -5.066 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.545 13.285 -3.543 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.314 15.133 -3.836 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.950 14.379 -2.886 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.264 12.355 -2.787 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -1.051 14.565 -1.510 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.363 12.541 -1.422 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.760 13.640 -0.794 1.00 0.00 C ATOM 0 H TRP A 34 0.697 13.339 -6.897 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.399 10.742 -6.002 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.108 13.061 -6.842 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.433 11.810 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -0.100 14.928 -5.997 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.208 15.991 -3.659 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.734 11.506 -3.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.586 15.410 -1.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.915 11.827 -0.828 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.857 13.758 0.275 1.00 0.00 H new ATOM 497 N ILE A 35 -0.414 10.035 -8.405 1.00 0.00 N ATOM 498 CA ILE A 35 -0.643 9.534 -9.754 1.00 0.00 C ATOM 499 C ILE A 35 -0.522 8.015 -9.804 1.00 0.00 C ATOM 500 O ILE A 35 -0.153 7.378 -8.817 1.00 0.00 O ATOM 501 CB ILE A 35 0.348 10.150 -10.760 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.745 10.239 -10.142 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.131 11.525 -11.200 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.858 10.246 -11.166 1.00 0.00 C ATOM 0 H ILE A 35 0.065 9.380 -7.787 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.656 9.825 -10.030 1.00 0.00 H new ATOM 0 HB ILE A 35 0.400 9.507 -11.638 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.810 11.145 -9.540 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.889 9.396 -9.466 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.579 11.948 -11.911 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.108 11.435 -11.674 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.208 12.179 -10.331 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.820 10.311 -10.657 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.819 9.328 -11.752 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.739 11.104 -11.827 1.00 0.00 H new ATOM 516 N HIS A 36 -0.834 7.439 -10.961 1.00 0.00 N ATOM 517 CA HIS A 36 -0.758 5.994 -11.141 1.00 0.00 C ATOM 518 C HIS A 36 0.191 5.638 -12.282 1.00 0.00 C ATOM 519 O HIS A 36 -0.226 5.394 -13.415 1.00 0.00 O ATOM 520 CB HIS A 36 -2.147 5.419 -11.420 1.00 0.00 C ATOM 521 CG HIS A 36 -2.152 3.935 -11.622 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.015 3.034 -10.588 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.280 3.196 -12.749 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.057 1.804 -11.070 1.00 0.00 C ATOM 525 NE2 HIS A 36 -2.218 1.875 -12.379 1.00 0.00 N ATOM 0 H HIS A 36 -1.142 7.951 -11.788 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.371 5.558 -10.220 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -2.807 5.666 -10.589 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.558 5.900 -12.308 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -2.407 3.575 -13.752 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.974 0.896 -10.492 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.285 1.078 -13.012 1.00 0.00 H new ATOM 533 N PRO A 37 1.497 5.607 -11.979 1.00 0.00 N ATOM 534 CA PRO A 37 2.531 5.282 -12.966 1.00 0.00 C ATOM 535 C PRO A 37 2.494 3.816 -13.383 1.00 0.00 C ATOM 536 O PRO A 37 3.280 3.002 -12.900 1.00 0.00 O ATOM 537 CB PRO A 37 3.835 5.595 -12.228 1.00 0.00 C ATOM 538 CG PRO A 37 3.498 5.453 -10.784 1.00 0.00 C ATOM 539 CD PRO A 37 2.065 5.887 -10.650 1.00 0.00 C ATOM 0 HA PRO A 37 2.403 5.844 -13.891 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.629 4.907 -12.518 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.186 6.601 -12.455 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.627 4.423 -10.453 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.152 6.070 -10.168 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.549 5.331 -9.867 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.988 6.944 -10.395 1.00 0.00 H new ATOM 547 N VAL A 38 1.575 3.486 -14.285 1.00 0.00 N ATOM 548 CA VAL A 38 1.436 2.118 -14.770 1.00 0.00 C ATOM 549 C VAL A 38 1.038 2.093 -16.241 1.00 0.00 C ATOM 550 O VAL A 38 0.208 2.887 -16.683 1.00 0.00 O ATOM 551 CB VAL A 38 0.390 1.337 -13.953 1.00 0.00 C ATOM 552 CG1 VAL A 38 0.090 -0.002 -14.610 1.00 0.00 C ATOM 553 CG2 VAL A 38 0.868 1.143 -12.522 1.00 0.00 C ATOM 0 H VAL A 38 0.916 4.148 -14.695 1.00 0.00 H new ATOM 0 HA VAL A 38 2.409 1.641 -14.653 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.533 1.917 -13.928 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.651 -0.540 -14.018 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.299 0.165 -15.615 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.005 -0.592 -14.668 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.116 0.589 -11.959 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.804 0.585 -12.524 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.026 2.116 -12.056 1.00 0.00 H new ATOM 563 N MET A 39 1.636 1.176 -16.995 1.00 0.00 N ATOM 564 CA MET A 39 1.342 1.047 -18.417 1.00 0.00 C ATOM 565 C MET A 39 0.938 -0.383 -18.761 1.00 0.00 C ATOM 566 O MET A 39 1.439 -1.339 -18.169 1.00 0.00 O ATOM 567 CB MET A 39 2.556 1.461 -19.250 1.00 0.00 C ATOM 568 CG MET A 39 2.199 1.937 -20.649 1.00 0.00 C ATOM 569 SD MET A 39 3.618 1.948 -21.762 1.00 0.00 S ATOM 570 CE MET A 39 3.905 0.191 -21.961 1.00 0.00 C ATOM 0 H MET A 39 2.327 0.512 -16.645 1.00 0.00 H new ATOM 0 HA MET A 39 0.507 1.708 -18.651 1.00 0.00 H new ATOM 0 HB2 MET A 39 3.089 2.256 -18.729 1.00 0.00 H new ATOM 0 HB3 MET A 39 3.240 0.615 -19.326 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.424 1.291 -21.061 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.780 2.942 -20.591 1.00 0.00 H new ATOM 0 HE1 MET A 39 4.429 0.012 -22.900 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.511 -0.175 -21.132 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.950 -0.335 -21.972 1.00 0.00 H new ATOM 580 N SER A 40 0.030 -0.523 -19.722 1.00 0.00 N ATOM 581 CA SER A 40 -0.443 -1.836 -20.142 1.00 0.00 C ATOM 582 C SER A 40 -0.165 -2.066 -21.624 1.00 0.00 C ATOM 583 O SER A 40 0.172 -3.174 -22.038 1.00 0.00 O ATOM 584 CB SER A 40 -1.942 -1.974 -19.865 1.00 0.00 C ATOM 585 OG SER A 40 -2.386 -3.298 -20.108 1.00 0.00 O ATOM 0 H SER A 40 -0.393 0.258 -20.224 1.00 0.00 H new ATOM 0 HA SER A 40 0.097 -2.590 -19.568 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.150 -1.701 -18.830 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.497 -1.279 -20.496 1.00 0.00 H new ATOM 0 HG SER A 40 -3.346 -3.360 -19.922 1.00 0.00 H new TER 591 SER A 40