USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 53 CYS SG : rot 117:sc= 1.73 USER MOD Set 1.2: A 56 CYS SG : rot -62:sc= 0.882! USER MOD Set 1.3: A 61 HIS :FLIP no HD1:sc= -7! C(o=-13!,f=-10!) USER MOD Set 1.4: A 66 CYS SG : rot 120:sc= 0.0168 USER MOD Set 1.5: A 68 SER OG : rot 67:sc= -5.9! USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -121:sc= 1.13 (180deg=-0.957) USER MOD Single : A 69 LYS NZ :NH3+ 149:sc= -0.514 (180deg=-2.08!) USER MOD Single : A 70 THR OG1 : rot -120:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.455 X(o=-0.45,f=-0.0081) USER MOD Single : A 73 GLN : amide:sc= -0.204 K(o=-0.2,f=-2.5!) USER MOD Single : A 75 ASN : amide:sc= -4.92! C(o=-4.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.714 -4.691 5.442 1.00 0.00 N ATOM 18 CA PRO A 50 49.520 -5.478 5.822 1.00 0.00 C ATOM 19 C PRO A 50 48.703 -5.832 4.568 1.00 0.00 C ATOM 20 O PRO A 50 49.026 -5.402 3.478 1.00 0.00 O ATOM 21 CB PRO A 50 48.776 -4.558 6.799 1.00 0.00 C ATOM 22 CG PRO A 50 49.301 -3.119 6.556 1.00 0.00 C ATOM 23 CD PRO A 50 50.630 -3.257 5.804 1.00 0.00 C ATOM 0 HA PRO A 50 49.743 -6.439 6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.700 -4.609 6.633 1.00 0.00 H new ATOM 0 HB3 PRO A 50 48.955 -4.865 7.830 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.585 -2.539 5.974 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.443 -2.594 7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.650 -2.624 4.917 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.471 -2.957 6.429 1.00 0.00 H new ATOM 31 N GLY A 51 47.678 -6.651 4.688 1.00 0.00 N ATOM 32 CA GLY A 51 46.918 -7.041 3.454 1.00 0.00 C ATOM 33 C GLY A 51 45.393 -7.130 3.668 1.00 0.00 C ATOM 34 O GLY A 51 44.790 -6.287 4.304 1.00 0.00 O ATOM 0 H GLY A 51 47.343 -7.056 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.124 -6.316 2.667 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.284 -8.006 3.102 1.00 0.00 H new ATOM 38 N LEU A 52 44.791 -8.150 3.072 1.00 0.00 N ATOM 39 CA LEU A 52 43.300 -8.384 3.114 1.00 0.00 C ATOM 40 C LEU A 52 42.563 -7.290 3.872 1.00 0.00 C ATOM 41 O LEU A 52 41.863 -6.486 3.298 1.00 0.00 O ATOM 42 CB LEU A 52 42.975 -9.719 3.780 1.00 0.00 C ATOM 43 CG LEU A 52 41.451 -9.869 3.825 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.065 -11.350 3.801 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.915 -9.219 5.093 1.00 0.00 C ATOM 0 H LEU A 52 45.297 -8.856 2.538 1.00 0.00 H new ATOM 0 HA LEU A 52 42.968 -8.384 2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.422 -10.542 3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.391 -9.753 4.787 1.00 0.00 H new ATOM 0 HG LEU A 52 41.019 -9.379 2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.980 -11.444 3.833 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.442 -11.809 2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.499 -11.853 4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.831 -9.325 5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.354 -9.705 5.964 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.176 -8.161 5.098 1.00 0.00 H new ATOM 57 N CYS A 53 42.739 -7.298 5.152 1.00 0.00 N ATOM 58 CA CYS A 53 42.096 -6.317 6.081 1.00 0.00 C ATOM 59 C CYS A 53 41.689 -7.028 7.385 1.00 0.00 C ATOM 60 O CYS A 53 40.947 -7.988 7.355 1.00 0.00 O ATOM 61 CB CYS A 53 40.858 -5.695 5.441 1.00 0.00 C ATOM 62 SG CYS A 53 40.099 -4.543 6.600 1.00 0.00 S ATOM 0 H CYS A 53 43.333 -7.978 5.626 1.00 0.00 H new ATOM 0 HA CYS A 53 42.815 -5.527 6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.132 -5.176 4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.147 -6.474 5.167 1.00 0.00 H new ATOM 0 HG CYS A 53 40.144 -3.340 6.109 1.00 0.00 H new ATOM 67 N PRO A 54 42.192 -6.534 8.496 1.00 0.00 N ATOM 68 CA PRO A 54 41.902 -7.108 9.828 1.00 0.00 C ATOM 69 C PRO A 54 40.506 -6.698 10.321 1.00 0.00 C ATOM 70 O PRO A 54 40.150 -6.927 11.461 1.00 0.00 O ATOM 71 CB PRO A 54 42.993 -6.512 10.721 1.00 0.00 C ATOM 72 CG PRO A 54 43.483 -5.227 10.015 1.00 0.00 C ATOM 73 CD PRO A 54 43.091 -5.362 8.531 1.00 0.00 C ATOM 0 HA PRO A 54 41.902 -8.198 9.824 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.602 -6.285 11.713 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.813 -7.218 10.856 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.024 -4.343 10.458 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.562 -5.114 10.122 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.589 -4.465 8.169 1.00 0.00 H new ATOM 0 HD3 PRO A 54 43.967 -5.514 7.900 1.00 0.00 H new ATOM 81 N ARG A 55 39.710 -6.109 9.471 1.00 0.00 N ATOM 82 CA ARG A 55 38.336 -5.699 9.883 1.00 0.00 C ATOM 83 C ARG A 55 37.325 -6.429 8.996 1.00 0.00 C ATOM 84 O ARG A 55 36.489 -7.172 9.473 1.00 0.00 O ATOM 85 CB ARG A 55 38.175 -4.186 9.717 1.00 0.00 C ATOM 86 CG ARG A 55 37.227 -3.650 10.793 1.00 0.00 C ATOM 87 CD ARG A 55 38.041 -3.099 11.967 1.00 0.00 C ATOM 88 NE ARG A 55 37.285 -1.992 12.620 1.00 0.00 N ATOM 89 CZ ARG A 55 37.455 -0.759 12.223 1.00 0.00 C ATOM 90 NH1 ARG A 55 36.880 -0.344 11.126 1.00 0.00 N ATOM 91 NH2 ARG A 55 38.197 0.057 12.923 1.00 0.00 N ATOM 0 H ARG A 55 39.953 -5.893 8.504 1.00 0.00 H new ATOM 0 HA ARG A 55 38.168 -5.956 10.929 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.145 -3.696 9.796 1.00 0.00 H new ATOM 0 HB3 ARG A 55 37.783 -3.958 8.726 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.594 -2.866 10.377 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.565 -4.445 11.137 1.00 0.00 H new ATOM 0 HD2 ARG A 55 38.242 -3.891 12.688 1.00 0.00 H new ATOM 0 HD3 ARG A 55 39.007 -2.736 11.615 1.00 0.00 H new ATOM 0 HE ARG A 55 36.634 -2.198 13.378 1.00 0.00 H new ATOM 0 HH11 ARG A 55 36.300 -0.982 10.581 1.00 0.00 H new ATOM 0 HH12 ARG A 55 37.011 0.618 10.814 1.00 0.00 H new ATOM 0 HH21 ARG A 55 38.644 -0.268 13.780 1.00 0.00 H new ATOM 0 HH22 ARG A 55 38.329 1.020 12.612 1.00 0.00 H new ATOM 105 N CYS A 56 37.408 -6.246 7.705 1.00 0.00 N ATOM 106 CA CYS A 56 36.471 -6.952 6.794 1.00 0.00 C ATOM 107 C CYS A 56 37.209 -8.157 6.197 1.00 0.00 C ATOM 108 O CYS A 56 38.023 -8.781 6.848 1.00 0.00 O ATOM 109 CB CYS A 56 35.996 -5.996 5.680 1.00 0.00 C ATOM 110 SG CYS A 56 37.334 -5.704 4.495 1.00 0.00 S ATOM 0 H CYS A 56 38.085 -5.637 7.245 1.00 0.00 H new ATOM 0 HA CYS A 56 35.590 -7.291 7.339 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.133 -6.422 5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.673 -5.050 6.115 1.00 0.00 H new ATOM 0 HG CYS A 56 38.329 -5.123 5.098 1.00 0.00 H new ATOM 115 N LYS A 57 36.940 -8.481 4.972 1.00 0.00 N ATOM 116 CA LYS A 57 37.616 -9.620 4.321 1.00 0.00 C ATOM 117 C LYS A 57 37.416 -9.512 2.814 1.00 0.00 C ATOM 118 O LYS A 57 37.473 -10.492 2.098 1.00 0.00 O ATOM 119 CB LYS A 57 37.028 -10.944 4.821 1.00 0.00 C ATOM 120 CG LYS A 57 37.945 -11.552 5.885 1.00 0.00 C ATOM 121 CD LYS A 57 37.948 -13.075 5.745 1.00 0.00 C ATOM 122 CE LYS A 57 38.432 -13.706 7.052 1.00 0.00 C ATOM 123 NZ LYS A 57 37.262 -13.986 7.930 1.00 0.00 N ATOM 0 H LYS A 57 36.265 -7.993 4.383 1.00 0.00 H new ATOM 0 HA LYS A 57 38.679 -9.597 4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 57 36.035 -10.777 5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 57 36.912 -11.638 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 57 38.957 -11.164 5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 57 37.603 -11.268 6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 57 36.946 -13.431 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 57 38.597 -13.374 4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 57 38.974 -14.629 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 57 39.127 -13.035 7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 37.590 -14.415 8.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 36.763 -13.097 8.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 36.615 -14.642 7.447 1.00 0.00 H new ATOM 137 N ARG A 58 37.160 -8.330 2.323 1.00 0.00 N ATOM 138 CA ARG A 58 36.933 -8.178 0.863 1.00 0.00 C ATOM 139 C ARG A 58 37.907 -7.159 0.293 1.00 0.00 C ATOM 140 O ARG A 58 37.647 -6.551 -0.726 1.00 0.00 O ATOM 141 CB ARG A 58 35.507 -7.683 0.625 1.00 0.00 C ATOM 142 CG ARG A 58 34.956 -8.307 -0.659 1.00 0.00 C ATOM 143 CD ARG A 58 34.646 -7.204 -1.671 1.00 0.00 C ATOM 144 NE ARG A 58 34.218 -7.819 -2.960 1.00 0.00 N ATOM 145 CZ ARG A 58 35.079 -8.480 -3.687 1.00 0.00 C ATOM 146 NH1 ARG A 58 36.351 -8.433 -3.397 1.00 0.00 N ATOM 147 NH2 ARG A 58 34.670 -9.187 -4.704 1.00 0.00 N ATOM 0 H ARG A 58 37.099 -7.470 2.868 1.00 0.00 H new ATOM 0 HA ARG A 58 37.084 -9.141 0.375 1.00 0.00 H new ATOM 0 HB2 ARG A 58 34.873 -7.948 1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.497 -6.596 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.682 -9.005 -1.077 1.00 0.00 H new ATOM 0 HG3 ARG A 58 34.054 -8.878 -0.440 1.00 0.00 H new ATOM 0 HD2 ARG A 58 33.860 -6.554 -1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 58 35.527 -6.581 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 58 33.252 -7.724 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 58 36.673 -7.880 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 58 37.023 -8.949 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 58 33.677 -9.224 -4.933 1.00 0.00 H new ATOM 0 HH22 ARG A 58 35.344 -9.702 -5.271 1.00 0.00 H new ATOM 161 N GLY A 59 39.024 -6.949 0.928 1.00 0.00 N ATOM 162 CA GLY A 59 39.974 -5.948 0.378 1.00 0.00 C ATOM 163 C GLY A 59 41.396 -6.298 0.787 1.00 0.00 C ATOM 164 O GLY A 59 41.771 -7.446 0.844 1.00 0.00 O ATOM 0 H GLY A 59 39.316 -7.416 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.896 -5.920 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 59 39.717 -4.953 0.742 1.00 0.00 H new ATOM 168 N LYS A 60 42.175 -5.300 1.068 1.00 0.00 N ATOM 169 CA LYS A 60 43.584 -5.504 1.489 1.00 0.00 C ATOM 170 C LYS A 60 44.017 -4.213 2.163 1.00 0.00 C ATOM 171 O LYS A 60 44.633 -3.363 1.551 1.00 0.00 O ATOM 172 CB LYS A 60 44.455 -5.773 0.262 1.00 0.00 C ATOM 173 CG LYS A 60 45.068 -7.172 0.367 1.00 0.00 C ATOM 174 CD LYS A 60 45.424 -7.680 -1.033 1.00 0.00 C ATOM 175 CE LYS A 60 44.143 -8.062 -1.778 1.00 0.00 C ATOM 176 NZ LYS A 60 44.493 -8.816 -3.015 1.00 0.00 N ATOM 0 H LYS A 60 41.887 -4.323 1.022 1.00 0.00 H new ATOM 0 HA LYS A 60 43.683 -6.355 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 60 43.857 -5.694 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.243 -5.023 0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 60 45.960 -7.144 0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 60 44.365 -7.854 0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 60 45.962 -6.910 -1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 60 46.087 -8.543 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 60 43.505 -8.670 -1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 60 43.577 -7.166 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 43.622 -9.076 -3.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 45.086 -8.221 -3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 45.015 -9.678 -2.760 1.00 0.00 H new ATOM 190 N HIS A 61 43.661 -4.025 3.402 1.00 0.00 N ATOM 191 CA HIS A 61 44.027 -2.741 4.054 1.00 0.00 C ATOM 192 C HIS A 61 43.815 -2.785 5.556 1.00 0.00 C ATOM 193 O HIS A 61 43.617 -3.815 6.152 1.00 0.00 O ATOM 194 CB HIS A 61 43.145 -1.646 3.510 1.00 0.00 C ATOM 195 CG HIS A 61 41.748 -2.196 3.383 1.00 0.00 C ATOM 196 ND1 HIS A 61 40.826 -2.557 4.330 1.00 0.00 N flip ATOM 197 CD2 HIS A 61 41.162 -2.491 2.153 1.00 0.00 C flip ATOM 198 CE1 HIS A 61 39.696 -3.063 3.712 1.00 0.00 C flip ATOM 199 NE2 HIS A 61 39.939 -3.010 2.402 1.00 0.00 N flip ATOM 0 H HIS A 61 43.144 -4.688 3.980 1.00 0.00 H new ATOM 0 HA HIS A 61 45.082 -2.560 3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.156 -0.782 4.174 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.511 -1.307 2.541 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.604 -2.334 1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 61 38.800 -3.427 4.193 1.00 0.00 H new ATOM 0 HE2 HIS A 61 39.287 -3.321 1.682 1.00 0.00 H new ATOM 207 N TRP A 62 43.960 -1.652 6.180 1.00 0.00 N ATOM 208 CA TRP A 62 43.876 -1.582 7.654 1.00 0.00 C ATOM 209 C TRP A 62 42.569 -0.913 8.100 1.00 0.00 C ATOM 210 O TRP A 62 41.880 -0.279 7.325 1.00 0.00 O ATOM 211 CB TRP A 62 45.094 -0.791 8.158 1.00 0.00 C ATOM 212 CG TRP A 62 46.043 -0.504 7.019 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.553 0.706 6.715 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.565 -1.427 6.013 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.368 0.588 5.599 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.401 -0.709 5.126 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.396 -2.803 5.791 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.042 -1.340 4.054 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.025 -3.436 4.715 1.00 0.00 C ATOM 220 CH2 TRP A 62 47.846 -2.709 3.845 1.00 0.00 C ATOM 0 H TRP A 62 44.136 -0.759 5.719 1.00 0.00 H new ATOM 0 HA TRP A 62 43.879 -2.587 8.076 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.766 0.145 8.611 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.608 -1.358 8.934 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.358 1.621 7.254 1.00 0.00 H new ATOM 0 HE1 TRP A 62 47.880 1.364 5.179 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.773 -3.379 6.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 48.683 -0.775 3.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.876 -4.494 4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.327 -3.204 3.014 1.00 0.00 H new ATOM 231 N ALA A 63 42.220 -1.075 9.352 1.00 0.00 N ATOM 232 CA ALA A 63 40.953 -0.484 9.882 1.00 0.00 C ATOM 233 C ALA A 63 40.823 0.988 9.474 1.00 0.00 C ATOM 234 O ALA A 63 40.058 1.322 8.593 1.00 0.00 O ATOM 235 CB ALA A 63 40.950 -0.588 11.408 1.00 0.00 C ATOM 0 H ALA A 63 42.766 -1.598 10.037 1.00 0.00 H new ATOM 0 HA ALA A 63 40.110 -1.035 9.464 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.028 -0.158 11.800 1.00 0.00 H new ATOM 0 HB2 ALA A 63 41.016 -1.636 11.701 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.804 -0.044 11.811 1.00 0.00 H new ATOM 241 N ASN A 64 41.549 1.865 10.124 1.00 0.00 N ATOM 242 CA ASN A 64 41.462 3.323 9.793 1.00 0.00 C ATOM 243 C ASN A 64 41.245 3.506 8.290 1.00 0.00 C ATOM 244 O ASN A 64 40.384 4.250 7.862 1.00 0.00 O ATOM 245 CB ASN A 64 42.763 4.015 10.207 1.00 0.00 C ATOM 246 CG ASN A 64 42.596 4.618 11.602 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.422 5.813 11.745 1.00 0.00 O ATOM 248 ND2 ASN A 64 42.643 3.837 12.646 1.00 0.00 N ATOM 0 H ASN A 64 42.201 1.633 10.873 1.00 0.00 H new ATOM 0 HA ASN A 64 40.623 3.763 10.331 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.585 3.299 10.204 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.017 4.795 9.490 1.00 0.00 H new ATOM 0 HD21 ASN A 64 42.534 4.229 13.581 1.00 0.00 H new ATOM 0 HD22 ASN A 64 42.789 2.835 12.527 1.00 0.00 H new ATOM 255 N GLU A 65 42.010 2.825 7.488 1.00 0.00 N ATOM 256 CA GLU A 65 41.842 2.946 6.015 1.00 0.00 C ATOM 257 C GLU A 65 41.251 1.642 5.478 1.00 0.00 C ATOM 258 O GLU A 65 41.867 0.947 4.696 1.00 0.00 O ATOM 259 CB GLU A 65 43.206 3.199 5.364 1.00 0.00 C ATOM 260 CG GLU A 65 43.022 4.035 4.095 1.00 0.00 C ATOM 261 CD GLU A 65 42.660 3.119 2.924 1.00 0.00 C ATOM 262 OE1 GLU A 65 41.485 2.836 2.762 1.00 0.00 O ATOM 263 OE2 GLU A 65 43.564 2.719 2.209 1.00 0.00 O ATOM 0 H GLU A 65 42.747 2.188 7.789 1.00 0.00 H new ATOM 0 HA GLU A 65 41.176 3.777 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 65 43.863 3.719 6.062 1.00 0.00 H new ATOM 0 HB3 GLU A 65 43.686 2.251 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 65 42.237 4.776 4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 65 43.938 4.582 3.872 1.00 0.00 H new ATOM 270 N CYS A 66 40.064 1.296 5.900 1.00 0.00 N ATOM 271 CA CYS A 66 39.452 0.029 5.416 1.00 0.00 C ATOM 272 C CYS A 66 38.135 0.320 4.697 1.00 0.00 C ATOM 273 O CYS A 66 37.464 1.299 4.957 1.00 0.00 O ATOM 274 CB CYS A 66 39.215 -0.920 6.612 1.00 0.00 C ATOM 275 SG CYS A 66 37.782 -2.015 6.324 1.00 0.00 S ATOM 0 H CYS A 66 39.496 1.834 6.555 1.00 0.00 H new ATOM 0 HA CYS A 66 40.130 -0.451 4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.107 -1.523 6.781 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.050 -0.334 7.516 1.00 0.00 H new ATOM 0 HG CYS A 66 38.171 -3.255 6.354 1.00 0.00 H new ATOM 280 N LYS A 67 37.764 -0.555 3.808 1.00 0.00 N ATOM 281 CA LYS A 67 36.491 -0.392 3.065 1.00 0.00 C ATOM 282 C LYS A 67 35.967 -1.776 2.724 1.00 0.00 C ATOM 283 O LYS A 67 36.679 -2.757 2.804 1.00 0.00 O ATOM 284 CB LYS A 67 36.722 0.411 1.783 1.00 0.00 C ATOM 285 CG LYS A 67 37.890 1.379 1.982 1.00 0.00 C ATOM 286 CD LYS A 67 37.965 2.338 0.792 1.00 0.00 C ATOM 287 CE LYS A 67 39.273 3.128 0.854 1.00 0.00 C ATOM 288 NZ LYS A 67 40.397 2.262 0.400 1.00 0.00 N ATOM 0 H LYS A 67 38.299 -1.388 3.563 1.00 0.00 H new ATOM 0 HA LYS A 67 35.768 0.148 3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 67 36.934 -0.264 0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.820 0.964 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 67 37.758 1.940 2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 67 38.824 0.825 2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 67 37.909 1.780 -0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 67 37.115 3.020 0.807 1.00 0.00 H new ATOM 0 HE2 LYS A 67 39.205 4.015 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 67 39.454 3.474 1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 41.102 2.181 1.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 40.033 1.317 0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 40.842 2.683 -0.441 1.00 0.00 H new ATOM 302 N SER A 68 34.724 -1.871 2.379 1.00 0.00 N ATOM 303 CA SER A 68 34.158 -3.204 2.078 1.00 0.00 C ATOM 304 C SER A 68 32.885 -3.064 1.228 1.00 0.00 C ATOM 305 O SER A 68 32.540 -3.948 0.470 1.00 0.00 O ATOM 306 CB SER A 68 33.864 -3.877 3.415 1.00 0.00 C ATOM 307 OG SER A 68 34.699 -5.022 3.556 1.00 0.00 O ATOM 0 H SER A 68 34.076 -1.088 2.292 1.00 0.00 H new ATOM 0 HA SER A 68 34.858 -3.808 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.041 -3.180 4.234 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.815 -4.168 3.466 1.00 0.00 H new ATOM 0 HG SER A 68 35.634 -4.738 3.632 1.00 0.00 H new ATOM 313 N LYS A 69 32.192 -1.959 1.332 1.00 0.00 N ATOM 314 CA LYS A 69 30.959 -1.771 0.514 1.00 0.00 C ATOM 315 C LYS A 69 30.130 -3.054 0.533 1.00 0.00 C ATOM 316 O LYS A 69 30.000 -3.736 -0.464 1.00 0.00 O ATOM 317 CB LYS A 69 31.351 -1.441 -0.929 1.00 0.00 C ATOM 318 CG LYS A 69 30.562 -0.220 -1.409 1.00 0.00 C ATOM 319 CD LYS A 69 29.072 -0.562 -1.461 1.00 0.00 C ATOM 320 CE LYS A 69 28.576 -0.465 -2.905 1.00 0.00 C ATOM 321 NZ LYS A 69 29.547 -1.144 -3.808 1.00 0.00 N ATOM 0 H LYS A 69 32.427 -1.180 1.948 1.00 0.00 H new ATOM 0 HA LYS A 69 30.370 -0.953 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 69 32.421 -1.242 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 69 31.149 -2.295 -1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 69 30.729 0.621 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 69 30.910 0.086 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 69 28.905 -1.568 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 69 28.509 0.121 -0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 69 27.593 -0.928 -2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 69 28.464 0.580 -3.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 29.041 -1.545 -4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 30.250 -0.455 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 30.028 -1.906 -3.290 1.00 0.00 H new ATOM 335 N THR A 70 29.564 -3.385 1.657 1.00 0.00 N ATOM 336 CA THR A 70 28.742 -4.621 1.737 1.00 0.00 C ATOM 337 C THR A 70 27.405 -4.288 2.409 1.00 0.00 C ATOM 338 O THR A 70 26.368 -4.792 2.025 1.00 0.00 O ATOM 339 CB THR A 70 29.508 -5.685 2.536 1.00 0.00 C ATOM 340 OG1 THR A 70 30.416 -6.354 1.672 1.00 0.00 O ATOM 341 CG2 THR A 70 28.538 -6.703 3.136 1.00 0.00 C ATOM 0 H THR A 70 29.635 -2.853 2.524 1.00 0.00 H new ATOM 0 HA THR A 70 28.544 -5.013 0.739 1.00 0.00 H new ATOM 0 HB THR A 70 30.051 -5.197 3.345 1.00 0.00 H new ATOM 0 HG1 THR A 70 30.203 -7.310 1.651 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.097 -7.450 3.699 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.841 -6.193 3.802 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.983 -7.192 2.336 1.00 0.00 H new ATOM 349 N ASP A 71 27.416 -3.435 3.399 1.00 0.00 N ATOM 350 CA ASP A 71 26.135 -3.071 4.074 1.00 0.00 C ATOM 351 C ASP A 71 26.236 -1.657 4.661 1.00 0.00 C ATOM 352 O ASP A 71 26.823 -0.773 4.068 1.00 0.00 O ATOM 353 CB ASP A 71 25.836 -4.078 5.185 1.00 0.00 C ATOM 354 CG ASP A 71 24.321 -4.200 5.361 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.626 -3.257 5.020 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.880 -5.237 5.830 1.00 0.00 O ATOM 0 H ASP A 71 28.250 -2.977 3.768 1.00 0.00 H new ATOM 0 HA ASP A 71 25.326 -3.092 3.344 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.264 -5.049 4.937 1.00 0.00 H new ATOM 0 HB3 ASP A 71 26.297 -3.755 6.118 1.00 0.00 H new ATOM 361 N ASN A 72 25.656 -1.429 5.813 1.00 0.00 N ATOM 362 CA ASN A 72 25.710 -0.066 6.418 1.00 0.00 C ATOM 363 C ASN A 72 26.872 0.027 7.413 1.00 0.00 C ATOM 364 O ASN A 72 26.978 0.974 8.167 1.00 0.00 O ATOM 365 CB ASN A 72 24.381 0.225 7.134 1.00 0.00 C ATOM 366 CG ASN A 72 24.393 -0.375 8.546 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.446 0.345 9.522 1.00 0.00 O ATOM 368 ND2 ASN A 72 24.350 -1.671 8.695 1.00 0.00 N ATOM 0 H ASN A 72 25.149 -2.127 6.358 1.00 0.00 H new ATOM 0 HA ASN A 72 25.868 0.671 5.630 1.00 0.00 H new ATOM 0 HB2 ASN A 72 24.219 1.301 7.191 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.553 -0.192 6.561 1.00 0.00 H new ATOM 0 HD21 ASN A 72 24.361 -2.077 9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 72 24.305 -2.277 7.876 1.00 0.00 H new ATOM 375 N GLN A 73 27.747 -0.939 7.421 1.00 0.00 N ATOM 376 CA GLN A 73 28.898 -0.890 8.366 1.00 0.00 C ATOM 377 C GLN A 73 30.199 -0.877 7.567 1.00 0.00 C ATOM 378 O GLN A 73 30.248 -0.391 6.453 1.00 0.00 O ATOM 379 CB GLN A 73 28.881 -2.123 9.277 1.00 0.00 C ATOM 380 CG GLN A 73 29.207 -1.706 10.712 1.00 0.00 C ATOM 381 CD GLN A 73 27.920 -1.296 11.431 1.00 0.00 C ATOM 382 OE1 GLN A 73 26.839 -1.695 11.042 1.00 0.00 O ATOM 383 NE2 GLN A 73 27.989 -0.511 12.472 1.00 0.00 N ATOM 0 H GLN A 73 27.716 -1.759 6.815 1.00 0.00 H new ATOM 0 HA GLN A 73 28.824 0.009 8.977 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.902 -2.601 9.240 1.00 0.00 H new ATOM 0 HB3 GLN A 73 29.607 -2.856 8.927 1.00 0.00 H new ATOM 0 HG2 GLN A 73 29.685 -2.530 11.242 1.00 0.00 H new ATOM 0 HG3 GLN A 73 29.914 -0.877 10.709 1.00 0.00 H new ATOM 0 HE21 GLN A 73 28.895 -0.176 12.799 1.00 0.00 H new ATOM 0 HE22 GLN A 73 27.137 -0.233 12.958 1.00 0.00 H new ATOM 392 N GLY A 74 31.251 -1.408 8.120 1.00 0.00 N ATOM 393 CA GLY A 74 32.543 -1.428 7.385 1.00 0.00 C ATOM 394 C GLY A 74 32.989 -2.875 7.185 1.00 0.00 C ATOM 395 O GLY A 74 33.963 -3.145 6.511 1.00 0.00 O ATOM 0 H GLY A 74 31.272 -1.829 9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.433 -0.933 6.420 1.00 0.00 H new ATOM 0 HA3 GLY A 74 33.300 -0.876 7.942 1.00 0.00 H new ATOM 399 N ASN A 75 32.285 -3.813 7.763 1.00 0.00 N ATOM 400 CA ASN A 75 32.682 -5.239 7.592 1.00 0.00 C ATOM 401 C ASN A 75 31.461 -6.174 7.655 1.00 0.00 C ATOM 402 O ASN A 75 31.482 -7.158 8.359 1.00 0.00 O ATOM 403 CB ASN A 75 33.603 -5.642 8.722 1.00 0.00 C ATOM 404 CG ASN A 75 34.185 -4.406 9.414 1.00 0.00 C ATOM 405 OD1 ASN A 75 35.300 -4.009 9.139 1.00 0.00 O ATOM 406 ND2 ASN A 75 33.464 -3.778 10.299 1.00 0.00 N ATOM 0 H ASN A 75 31.460 -3.654 8.341 1.00 0.00 H new ATOM 0 HA ASN A 75 33.167 -5.328 6.620 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.056 -6.246 9.446 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.411 -6.263 8.335 1.00 0.00 H new ATOM 0 HD21 ASN A 75 33.835 -2.949 10.764 1.00 0.00 H new ATOM 0 HD22 ASN A 75 32.529 -4.115 10.527 1.00 0.00 H new ATOM 413 N PRO A 76 30.451 -5.870 6.899 1.00 0.00 N ATOM 414 CA PRO A 76 29.230 -6.679 6.836 1.00 0.00 C ATOM 415 C PRO A 76 29.445 -7.727 5.754 1.00 0.00 C ATOM 416 O PRO A 76 28.515 -8.266 5.186 1.00 0.00 O ATOM 417 CB PRO A 76 28.170 -5.677 6.388 1.00 0.00 C ATOM 418 CG PRO A 76 28.941 -4.552 5.645 1.00 0.00 C ATOM 419 CD PRO A 76 30.429 -4.709 6.023 1.00 0.00 C ATOM 0 HA PRO A 76 28.960 -7.181 7.765 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.438 -6.149 5.732 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.623 -5.278 7.242 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.805 -4.637 4.567 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.569 -3.570 5.937 1.00 0.00 H new ATOM 0 HD2 PRO A 76 31.050 -4.863 5.141 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.808 -3.821 6.529 1.00 0.00 H new ATOM 427 N ILE A 77 30.685 -7.974 5.442 1.00 0.00 N ATOM 428 CA ILE A 77 31.017 -8.931 4.367 1.00 0.00 C ATOM 429 C ILE A 77 30.270 -10.257 4.572 1.00 0.00 C ATOM 430 O ILE A 77 29.698 -10.785 3.637 1.00 0.00 O ATOM 431 CB ILE A 77 32.531 -9.190 4.328 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.305 -7.927 4.747 1.00 0.00 C ATOM 433 CG2 ILE A 77 32.941 -9.572 2.905 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.777 -6.706 3.988 1.00 0.00 C ATOM 0 H ILE A 77 31.490 -7.544 5.897 1.00 0.00 H new ATOM 0 HA ILE A 77 30.706 -8.495 3.418 1.00 0.00 H new ATOM 0 HB ILE A 77 32.766 -9.999 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.203 -7.769 5.821 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.368 -8.059 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.015 -9.757 2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.409 -10.474 2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.692 -8.758 2.224 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.333 -5.819 4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.902 -6.862 2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.720 -6.567 4.213 1.00 0.00 H new