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 110:sc= 1.91 USER MOD Set 1.2: A 56 CYS SG : rot -59:sc= 0.906 USER MOD Set 1.3: A 61 HIS :FLIP no HD1:sc= -4.87! C(o=-13!,f=-7.9!) USER MOD Set 1.4: A 66 CYS SG : rot 120:sc= -0.417! USER MOD Set 1.5: A 68 SER OG : rot 63:sc= -5.44! 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= -0.0796 X(o=-0.08,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 ASN :FLIP amide:sc= -0.156 F(o=-2.5,f=-0.16) USER MOD Single : A 73 GLN : amide:sc= -0.238 K(o=-0.24,f=-1.4!) USER MOD Single : A 75 ASN :FLIP amide:sc= -2.66! C(o=-4.1!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.667 -5.360 5.754 1.00 0.00 N ATOM 18 CA PRO A 50 49.544 -6.262 6.057 1.00 0.00 C ATOM 19 C PRO A 50 48.650 -6.415 4.823 1.00 0.00 C ATOM 20 O PRO A 50 48.862 -5.761 3.823 1.00 0.00 O ATOM 21 CB PRO A 50 48.870 -5.607 7.274 1.00 0.00 C ATOM 22 CG PRO A 50 49.358 -4.135 7.321 1.00 0.00 C ATOM 23 CD PRO A 50 50.666 -4.091 6.516 1.00 0.00 C ATOM 0 HA PRO A 50 49.827 -7.287 6.297 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.785 -5.651 7.185 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.136 -6.132 8.192 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.614 -3.464 6.891 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.523 -3.812 8.349 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.696 -3.228 5.851 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.534 -4.019 7.171 1.00 0.00 H new ATOM 31 N GLY A 51 47.697 -7.315 4.837 1.00 0.00 N ATOM 32 CA GLY A 51 46.881 -7.509 3.597 1.00 0.00 C ATOM 33 C GLY A 51 45.366 -7.500 3.855 1.00 0.00 C ATOM 34 O GLY A 51 44.851 -6.683 4.587 1.00 0.00 O ATOM 0 H GLY A 51 47.453 -7.909 5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.125 -6.722 2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.157 -8.456 3.134 1.00 0.00 H new ATOM 38 N LEU A 52 44.676 -8.409 3.186 1.00 0.00 N ATOM 39 CA LEU A 52 43.182 -8.544 3.251 1.00 0.00 C ATOM 40 C LEU A 52 42.531 -7.372 3.968 1.00 0.00 C ATOM 41 O LEU A 52 41.942 -6.512 3.360 1.00 0.00 O ATOM 42 CB LEU A 52 42.789 -9.832 3.964 1.00 0.00 C ATOM 43 CG LEU A 52 41.264 -9.930 3.960 1.00 0.00 C ATOM 44 CD1 LEU A 52 40.833 -11.392 4.065 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.698 -9.144 5.132 1.00 0.00 C ATOM 0 H LEU A 52 45.116 -9.092 2.570 1.00 0.00 H new ATOM 0 HA LEU A 52 42.827 -8.562 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.227 -10.694 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.168 -9.832 4.986 1.00 0.00 H new ATOM 0 HG LEU A 52 40.883 -9.514 3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.745 -11.452 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.230 -11.950 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.217 -11.819 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.610 -9.216 5.127 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.084 -9.554 6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 52 40.993 -8.098 5.045 1.00 0.00 H new ATOM 57 N CYS A 53 42.664 -7.372 5.252 1.00 0.00 N ATOM 58 CA CYS A 53 42.099 -6.303 6.135 1.00 0.00 C ATOM 59 C CYS A 53 41.590 -6.925 7.450 1.00 0.00 C ATOM 60 O CYS A 53 40.803 -7.849 7.431 1.00 0.00 O ATOM 61 CB CYS A 53 40.955 -5.573 5.435 1.00 0.00 C ATOM 62 SG CYS A 53 40.268 -4.313 6.525 1.00 0.00 S ATOM 0 H CYS A 53 43.164 -8.101 5.761 1.00 0.00 H new ATOM 0 HA CYS A 53 42.888 -5.584 6.354 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.316 -5.112 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.178 -6.284 5.152 1.00 0.00 H new ATOM 0 HG CYS A 53 40.573 -3.134 6.071 1.00 0.00 H new ATOM 67 N PRO A 54 42.056 -6.392 8.559 1.00 0.00 N ATOM 68 CA PRO A 54 41.670 -6.875 9.902 1.00 0.00 C ATOM 69 C PRO A 54 40.284 -6.353 10.295 1.00 0.00 C ATOM 70 O PRO A 54 39.850 -6.501 11.420 1.00 0.00 O ATOM 71 CB PRO A 54 42.747 -6.289 10.817 1.00 0.00 C ATOM 72 CG PRO A 54 43.340 -5.071 10.071 1.00 0.00 C ATOM 73 CD PRO A 54 43.009 -5.264 8.579 1.00 0.00 C ATOM 0 HA PRO A 54 41.607 -7.962 9.958 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.321 -5.988 11.774 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.520 -7.028 11.030 1.00 0.00 H new ATOM 0 HG2 PRO A 54 42.912 -4.141 10.446 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.417 -5.010 10.224 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.569 -4.364 8.150 1.00 0.00 H new ATOM 0 HD3 PRO A 54 43.904 -5.489 7.999 1.00 0.00 H new ATOM 81 N ARG A 55 39.586 -5.755 9.376 1.00 0.00 N ATOM 82 CA ARG A 55 38.229 -5.229 9.680 1.00 0.00 C ATOM 83 C ARG A 55 37.224 -5.922 8.763 1.00 0.00 C ATOM 84 O ARG A 55 36.320 -6.597 9.215 1.00 0.00 O ATOM 85 CB ARG A 55 38.194 -3.718 9.437 1.00 0.00 C ATOM 86 CG ARG A 55 37.747 -3.007 10.716 1.00 0.00 C ATOM 87 CD ARG A 55 38.956 -2.351 11.385 1.00 0.00 C ATOM 88 NE ARG A 55 38.584 -1.912 12.759 1.00 0.00 N ATOM 89 CZ ARG A 55 39.310 -2.277 13.779 1.00 0.00 C ATOM 90 NH1 ARG A 55 40.611 -2.297 13.679 1.00 0.00 N ATOM 91 NH2 ARG A 55 38.736 -2.624 14.899 1.00 0.00 N ATOM 0 H ARG A 55 39.900 -5.606 8.417 1.00 0.00 H new ATOM 0 HA ARG A 55 37.978 -5.423 10.723 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.180 -3.364 9.137 1.00 0.00 H new ATOM 0 HB3 ARG A 55 37.510 -3.486 8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.995 -2.254 10.482 1.00 0.00 H new ATOM 0 HG3 ARG A 55 37.283 -3.720 11.398 1.00 0.00 H new ATOM 0 HD2 ARG A 55 39.787 -3.055 11.429 1.00 0.00 H new ATOM 0 HD3 ARG A 55 39.292 -1.497 10.797 1.00 0.00 H new ATOM 0 HE ARG A 55 37.762 -1.326 12.902 1.00 0.00 H new ATOM 0 HH11 ARG A 55 41.059 -2.027 12.803 1.00 0.00 H new ATOM 0 HH12 ARG A 55 41.179 -2.582 14.476 1.00 0.00 H new ATOM 0 HH21 ARG A 55 37.719 -2.610 14.977 1.00 0.00 H new ATOM 0 HH22 ARG A 55 39.304 -2.909 15.696 1.00 0.00 H new ATOM 105 N CYS A 56 37.382 -5.776 7.475 1.00 0.00 N ATOM 106 CA CYS A 56 36.444 -6.444 6.540 1.00 0.00 C ATOM 107 C CYS A 56 37.118 -7.699 5.977 1.00 0.00 C ATOM 108 O CYS A 56 37.852 -8.383 6.663 1.00 0.00 O ATOM 109 CB CYS A 56 36.059 -5.482 5.403 1.00 0.00 C ATOM 110 SG CYS A 56 37.463 -5.247 4.279 1.00 0.00 S ATOM 0 H CYS A 56 38.119 -5.224 7.035 1.00 0.00 H new ATOM 0 HA CYS A 56 35.533 -6.728 7.068 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.206 -5.880 4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.751 -4.522 5.818 1.00 0.00 H new ATOM 0 HG CYS A 56 38.474 -4.769 4.942 1.00 0.00 H new ATOM 115 N LYS A 57 36.878 -8.002 4.739 1.00 0.00 N ATOM 116 CA LYS A 57 37.484 -9.187 4.114 1.00 0.00 C ATOM 117 C LYS A 57 37.357 -9.060 2.599 1.00 0.00 C ATOM 118 O LYS A 57 37.369 -10.039 1.881 1.00 0.00 O ATOM 119 CB LYS A 57 36.768 -10.451 4.593 1.00 0.00 C ATOM 120 CG LYS A 57 37.243 -10.810 6.004 1.00 0.00 C ATOM 121 CD LYS A 57 37.034 -12.307 6.245 1.00 0.00 C ATOM 122 CE LYS A 57 35.774 -12.519 7.086 1.00 0.00 C ATOM 123 NZ LYS A 57 35.568 -13.979 7.314 1.00 0.00 N ATOM 0 H LYS A 57 36.271 -7.460 4.124 1.00 0.00 H new ATOM 0 HA LYS A 57 38.536 -9.256 4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 57 35.690 -10.292 4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 57 36.970 -11.276 3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 57 38.296 -10.555 6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 57 36.691 -10.231 6.744 1.00 0.00 H new ATOM 0 HD2 LYS A 57 36.940 -12.830 5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 57 37.900 -12.728 6.756 1.00 0.00 H new ATOM 0 HE2 LYS A 57 35.869 -12.001 8.040 1.00 0.00 H new ATOM 0 HE3 LYS A 57 34.909 -12.094 6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 34.711 -14.124 7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 35.459 -14.461 6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 36.390 -14.371 7.816 1.00 0.00 H new ATOM 137 N ARG A 58 37.216 -7.860 2.105 1.00 0.00 N ATOM 138 CA ARG A 58 37.066 -7.680 0.638 1.00 0.00 C ATOM 139 C ARG A 58 38.178 -6.781 0.116 1.00 0.00 C ATOM 140 O ARG A 58 38.061 -6.193 -0.940 1.00 0.00 O ATOM 141 CB ARG A 58 35.718 -7.021 0.345 1.00 0.00 C ATOM 142 CG ARG A 58 35.177 -7.530 -0.994 1.00 0.00 C ATOM 143 CD ARG A 58 34.812 -9.011 -0.869 1.00 0.00 C ATOM 144 NE ARG A 58 33.378 -9.204 -1.225 1.00 0.00 N ATOM 145 CZ ARG A 58 33.042 -9.470 -2.457 1.00 0.00 C ATOM 146 NH1 ARG A 58 33.388 -8.658 -3.417 1.00 0.00 N ATOM 147 NH2 ARG A 58 32.361 -10.548 -2.730 1.00 0.00 N ATOM 0 H ARG A 58 37.199 -7.001 2.654 1.00 0.00 H new ATOM 0 HA ARG A 58 37.120 -8.653 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.011 -7.246 1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.831 -5.937 0.315 1.00 0.00 H new ATOM 0 HG2 ARG A 58 34.300 -6.952 -1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 58 35.925 -7.394 -1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 58 35.444 -9.608 -1.526 1.00 0.00 H new ATOM 0 HD3 ARG A 58 34.994 -9.356 0.149 1.00 0.00 H new ATOM 0 HE ARG A 58 32.659 -9.128 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 58 33.921 -7.815 -3.204 1.00 0.00 H new ATOM 0 HH12 ARG A 58 33.125 -8.866 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 58 32.091 -11.184 -1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.099 -10.755 -3.694 1.00 0.00 H new ATOM 161 N GLY A 59 39.257 -6.655 0.834 1.00 0.00 N ATOM 162 CA GLY A 59 40.343 -5.772 0.332 1.00 0.00 C ATOM 163 C GLY A 59 41.683 -6.258 0.855 1.00 0.00 C ATOM 164 O GLY A 59 41.924 -7.436 0.969 1.00 0.00 O ATOM 0 H GLY A 59 39.433 -7.114 1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.347 -5.769 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.167 -4.745 0.653 1.00 0.00 H new ATOM 168 N LYS A 60 42.545 -5.341 1.163 1.00 0.00 N ATOM 169 CA LYS A 60 43.884 -5.665 1.691 1.00 0.00 C ATOM 170 C LYS A 60 44.386 -4.401 2.368 1.00 0.00 C ATOM 171 O LYS A 60 45.092 -3.610 1.776 1.00 0.00 O ATOM 172 CB LYS A 60 44.817 -6.051 0.548 1.00 0.00 C ATOM 173 CG LYS A 60 44.061 -6.083 -0.785 1.00 0.00 C ATOM 174 CD LYS A 60 45.060 -6.226 -1.934 1.00 0.00 C ATOM 175 CE LYS A 60 44.315 -6.191 -3.271 1.00 0.00 C ATOM 176 NZ LYS A 60 44.272 -4.792 -3.780 1.00 0.00 N ATOM 0 H LYS A 60 42.366 -4.342 1.065 1.00 0.00 H new ATOM 0 HA LYS A 60 43.848 -6.504 2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 60 45.640 -5.338 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.256 -7.029 0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 60 43.356 -6.915 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 60 43.478 -5.170 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 60 45.793 -5.421 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 60 45.609 -7.162 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 60 44.813 -6.837 -3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 60 43.303 -6.575 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 43.766 -4.768 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 43.778 -4.188 -3.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 45.242 -4.442 -3.915 1.00 0.00 H new ATOM 190 N HIS A 61 43.988 -4.168 3.588 1.00 0.00 N ATOM 191 CA HIS A 61 44.420 -2.905 4.244 1.00 0.00 C ATOM 192 C HIS A 61 44.002 -2.862 5.701 1.00 0.00 C ATOM 193 O HIS A 61 43.567 -3.825 6.277 1.00 0.00 O ATOM 194 CB HIS A 61 43.733 -1.747 3.570 1.00 0.00 C ATOM 195 CG HIS A 61 42.292 -2.139 3.365 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.290 -2.404 4.260 1.00 0.00 N flip ATOM 197 CD2 HIS A 61 41.747 -2.376 2.106 1.00 0.00 C flip ATOM 198 CE1 HIS A 61 40.148 -2.798 3.583 1.00 0.00 C flip ATOM 199 NE2 HIS A 61 40.469 -2.771 2.286 1.00 0.00 N flip ATOM 0 H HIS A 61 43.396 -4.782 4.147 1.00 0.00 H new ATOM 0 HA HIS A 61 45.506 -2.850 4.167 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.803 -0.849 4.183 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.209 -1.520 2.616 1.00 0.00 H new ATOM 0 HD2 HIS A 61 42.254 -2.264 1.159 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.196 -3.070 4.014 1.00 0.00 H new ATOM 0 HE2 HIS A 61 39.831 -3.017 1.530 1.00 0.00 H new ATOM 207 N TRP A 62 44.209 -1.736 6.311 1.00 0.00 N ATOM 208 CA TRP A 62 43.911 -1.601 7.748 1.00 0.00 C ATOM 209 C TRP A 62 42.739 -0.636 7.975 1.00 0.00 C ATOM 210 O TRP A 62 42.277 0.027 7.068 1.00 0.00 O ATOM 211 CB TRP A 62 45.175 -1.083 8.440 1.00 0.00 C ATOM 212 CG TRP A 62 46.289 -0.878 7.441 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.951 0.278 7.254 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.854 -1.825 6.480 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.909 0.102 6.270 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.884 -1.177 5.756 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.584 -3.168 6.178 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.615 -1.841 4.764 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.305 -3.836 5.179 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.322 -3.176 4.472 1.00 0.00 C ATOM 0 H TRP A 62 44.577 -0.895 5.866 1.00 0.00 H new ATOM 0 HA TRP A 62 43.620 -2.566 8.162 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.958 -0.143 8.947 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.492 -1.792 9.205 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.765 1.198 7.787 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.554 0.830 5.963 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.812 -3.693 6.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.399 -1.326 4.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.076 -4.867 4.951 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.876 -3.698 3.705 1.00 0.00 H new ATOM 231 N ALA A 63 42.248 -0.570 9.189 1.00 0.00 N ATOM 232 CA ALA A 63 41.096 0.331 9.499 1.00 0.00 C ATOM 233 C ALA A 63 41.389 1.749 9.010 1.00 0.00 C ATOM 234 O ALA A 63 40.696 2.272 8.160 1.00 0.00 O ATOM 235 CB ALA A 63 40.866 0.361 11.012 1.00 0.00 C ATOM 0 H ALA A 63 42.599 -1.106 9.983 1.00 0.00 H new ATOM 0 HA ALA A 63 40.207 -0.047 8.994 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.026 1.018 11.239 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.646 -0.646 11.367 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.762 0.733 11.509 1.00 0.00 H new ATOM 241 N ASN A 64 42.406 2.374 9.548 1.00 0.00 N ATOM 242 CA ASN A 64 42.751 3.764 9.122 1.00 0.00 C ATOM 243 C ASN A 64 42.556 3.892 7.611 1.00 0.00 C ATOM 244 O ASN A 64 42.237 4.946 7.098 1.00 0.00 O ATOM 245 CB ASN A 64 44.212 4.051 9.474 1.00 0.00 C ATOM 246 CG ASN A 64 44.279 5.191 10.492 1.00 0.00 C ATOM 247 OD1 ASN A 64 44.974 6.165 10.284 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.584 5.108 11.594 1.00 0.00 N ATOM 0 H ASN A 64 43.014 1.980 10.266 1.00 0.00 H new ATOM 0 HA ASN A 64 42.105 4.477 9.634 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.681 3.156 9.883 1.00 0.00 H new ATOM 0 HB3 ASN A 64 44.767 4.319 8.575 1.00 0.00 H new ATOM 0 HD21 ASN A 64 43.625 5.861 12.281 1.00 0.00 H new ATOM 0 HD22 ASN A 64 43.000 4.290 11.768 1.00 0.00 H new ATOM 255 N GLU A 65 42.739 2.816 6.899 1.00 0.00 N ATOM 256 CA GLU A 65 42.562 2.849 5.424 1.00 0.00 C ATOM 257 C GLU A 65 41.803 1.592 4.994 1.00 0.00 C ATOM 258 O GLU A 65 42.342 0.727 4.331 1.00 0.00 O ATOM 259 CB GLU A 65 43.938 2.879 4.754 1.00 0.00 C ATOM 260 CG GLU A 65 43.777 2.705 3.242 1.00 0.00 C ATOM 261 CD GLU A 65 44.106 4.024 2.540 1.00 0.00 C ATOM 262 OE1 GLU A 65 43.230 4.871 2.473 1.00 0.00 O ATOM 263 OE2 GLU A 65 45.229 4.166 2.083 1.00 0.00 O ATOM 0 H GLU A 65 43.006 1.908 7.280 1.00 0.00 H new ATOM 0 HA GLU A 65 42.001 3.736 5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.438 3.823 4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.567 2.085 5.157 1.00 0.00 H new ATOM 0 HG2 GLU A 65 44.437 1.915 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 65 42.757 2.400 3.007 1.00 0.00 H new ATOM 270 N CYS A 66 40.558 1.471 5.383 1.00 0.00 N ATOM 271 CA CYS A 66 39.784 0.253 5.009 1.00 0.00 C ATOM 272 C CYS A 66 38.446 0.635 4.371 1.00 0.00 C ATOM 273 O CYS A 66 37.923 1.714 4.563 1.00 0.00 O ATOM 274 CB CYS A 66 39.546 -0.604 6.271 1.00 0.00 C ATOM 275 SG CYS A 66 38.092 -1.682 6.068 1.00 0.00 S ATOM 0 H CYS A 66 40.049 2.158 5.939 1.00 0.00 H new ATOM 0 HA CYS A 66 40.355 -0.320 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.428 -1.212 6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.403 0.046 7.134 1.00 0.00 H new ATOM 0 HG CYS A 66 38.456 -2.926 6.171 1.00 0.00 H new ATOM 280 N LYS A 67 37.891 -0.280 3.625 1.00 0.00 N ATOM 281 CA LYS A 67 36.581 -0.047 2.965 1.00 0.00 C ATOM 282 C LYS A 67 35.969 -1.400 2.637 1.00 0.00 C ATOM 283 O LYS A 67 36.624 -2.420 2.718 1.00 0.00 O ATOM 284 CB LYS A 67 36.783 0.766 1.685 1.00 0.00 C ATOM 285 CG LYS A 67 37.957 0.183 0.892 1.00 0.00 C ATOM 286 CD LYS A 67 38.122 0.948 -0.423 1.00 0.00 C ATOM 287 CE LYS A 67 38.245 -0.045 -1.580 1.00 0.00 C ATOM 288 NZ LYS A 67 39.685 -0.239 -1.915 1.00 0.00 N ATOM 0 H LYS A 67 38.301 -1.196 3.443 1.00 0.00 H new ATOM 0 HA LYS A 67 35.917 0.512 3.625 1.00 0.00 H new ATOM 0 HB2 LYS A 67 35.876 0.745 1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.979 1.810 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 67 38.873 0.248 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 67 37.783 -0.874 0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 67 37.267 1.605 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 67 39.008 1.582 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 67 37.792 -0.998 -1.306 1.00 0.00 H new ATOM 0 HE3 LYS A 67 37.704 0.326 -2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 39.771 -0.914 -2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 40.102 0.672 -2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 40.188 -0.610 -1.084 1.00 0.00 H new ATOM 302 N SER A 68 34.716 -1.433 2.298 1.00 0.00 N ATOM 303 CA SER A 68 34.085 -2.741 2.009 1.00 0.00 C ATOM 304 C SER A 68 32.751 -2.529 1.294 1.00 0.00 C ATOM 305 O SER A 68 32.409 -3.255 0.381 1.00 0.00 O ATOM 306 CB SER A 68 33.880 -3.456 3.341 1.00 0.00 C ATOM 307 OG SER A 68 34.537 -4.715 3.297 1.00 0.00 O ATOM 0 H SER A 68 34.107 -0.619 2.209 1.00 0.00 H new ATOM 0 HA SER A 68 34.717 -3.343 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.277 -2.853 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.816 -3.593 3.535 1.00 0.00 H new ATOM 0 HG SER A 68 35.501 -4.577 3.191 1.00 0.00 H new ATOM 313 N LYS A 69 32.003 -1.533 1.690 1.00 0.00 N ATOM 314 CA LYS A 69 30.697 -1.266 1.025 1.00 0.00 C ATOM 315 C LYS A 69 29.984 -2.588 0.731 1.00 0.00 C ATOM 316 O LYS A 69 29.781 -2.955 -0.409 1.00 0.00 O ATOM 317 CB LYS A 69 30.943 -0.519 -0.288 1.00 0.00 C ATOM 318 CG LYS A 69 29.857 0.540 -0.487 1.00 0.00 C ATOM 319 CD LYS A 69 29.197 0.342 -1.853 1.00 0.00 C ATOM 320 CE LYS A 69 29.098 1.688 -2.571 1.00 0.00 C ATOM 321 NZ LYS A 69 27.767 1.803 -3.231 1.00 0.00 N ATOM 0 H LYS A 69 32.242 -0.892 2.447 1.00 0.00 H new ATOM 0 HA LYS A 69 30.074 -0.661 1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 69 31.926 -0.048 -0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 69 30.939 -1.220 -1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 69 29.111 0.464 0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 69 30.291 1.538 -0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 69 29.778 -0.360 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 69 28.204 -0.090 -1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 69 29.234 2.502 -1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 69 29.892 1.776 -3.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 27.700 2.719 -3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 27.654 1.033 -3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 27.017 1.737 -2.514 1.00 0.00 H new ATOM 335 N THR A 70 29.601 -3.305 1.750 1.00 0.00 N ATOM 336 CA THR A 70 28.903 -4.602 1.527 1.00 0.00 C ATOM 337 C THR A 70 27.502 -4.521 2.148 1.00 0.00 C ATOM 338 O THR A 70 26.558 -5.099 1.648 1.00 0.00 O ATOM 339 CB THR A 70 29.732 -5.734 2.164 1.00 0.00 C ATOM 340 OG1 THR A 70 30.672 -6.216 1.213 1.00 0.00 O ATOM 341 CG2 THR A 70 28.829 -6.890 2.607 1.00 0.00 C ATOM 0 H THR A 70 29.741 -3.049 2.727 1.00 0.00 H new ATOM 0 HA THR A 70 28.800 -4.810 0.462 1.00 0.00 H new ATOM 0 HB THR A 70 30.246 -5.338 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 70 31.203 -6.935 1.614 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.437 -7.677 3.053 1.00 0.00 H new ATOM 0 HG22 THR A 70 28.108 -6.528 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 70 28.298 -7.289 1.743 1.00 0.00 H new ATOM 349 N ASP A 71 27.355 -3.795 3.226 1.00 0.00 N ATOM 350 CA ASP A 71 26.010 -3.670 3.862 1.00 0.00 C ATOM 351 C ASP A 71 25.822 -2.238 4.396 1.00 0.00 C ATOM 352 O ASP A 71 25.799 -1.292 3.634 1.00 0.00 O ATOM 353 CB ASP A 71 25.880 -4.685 5.000 1.00 0.00 C ATOM 354 CG ASP A 71 24.454 -4.655 5.553 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.593 -4.105 4.887 1.00 0.00 O ATOM 356 OD2 ASP A 71 24.248 -5.182 6.634 1.00 0.00 O ATOM 0 H ASP A 71 28.105 -3.285 3.692 1.00 0.00 H new ATOM 0 HA ASP A 71 25.237 -3.874 3.121 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.120 -5.685 4.638 1.00 0.00 H new ATOM 0 HB3 ASP A 71 26.593 -4.453 5.791 1.00 0.00 H new ATOM 361 N ASN A 72 25.682 -2.062 5.689 1.00 0.00 N ATOM 362 CA ASN A 72 25.492 -0.684 6.231 1.00 0.00 C ATOM 363 C ASN A 72 26.068 -0.597 7.650 1.00 0.00 C ATOM 364 O ASN A 72 25.648 0.213 8.451 1.00 0.00 O ATOM 365 CB ASN A 72 23.995 -0.346 6.258 1.00 0.00 C ATOM 366 CG ASN A 72 23.324 -1.032 7.452 1.00 0.00 C ATOM 367 OD1 ASN A 72 23.434 -2.324 7.593 1.00 0.00 O flip ATOM 368 ND2 ASN A 72 22.693 -0.383 8.263 1.00 0.00 N flip ATOM 0 H ASN A 72 25.691 -2.808 6.385 1.00 0.00 H new ATOM 0 HA ASN A 72 26.013 0.029 5.592 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.859 0.733 6.325 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.524 -0.670 5.330 1.00 0.00 H new ATOM 0 HD21 ASN A 72 22.607 0.627 8.152 1.00 0.00 H new ATOM 0 HD22 ASN A 72 22.249 -0.849 9.055 1.00 0.00 H new ATOM 375 N GLN A 73 27.023 -1.427 7.967 1.00 0.00 N ATOM 376 CA GLN A 73 27.619 -1.396 9.326 1.00 0.00 C ATOM 377 C GLN A 73 29.114 -1.087 9.211 1.00 0.00 C ATOM 378 O GLN A 73 29.529 0.056 9.214 1.00 0.00 O ATOM 379 CB GLN A 73 27.434 -2.767 9.972 1.00 0.00 C ATOM 380 CG GLN A 73 26.019 -2.886 10.539 1.00 0.00 C ATOM 381 CD GLN A 73 25.505 -4.310 10.319 1.00 0.00 C ATOM 382 OE1 GLN A 73 25.765 -4.912 9.296 1.00 0.00 O ATOM 383 NE2 GLN A 73 24.783 -4.880 11.245 1.00 0.00 N ATOM 0 H GLN A 73 27.416 -2.127 7.338 1.00 0.00 H new ATOM 0 HA GLN A 73 27.134 -0.630 9.932 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.608 -3.552 9.236 1.00 0.00 H new ATOM 0 HB3 GLN A 73 28.167 -2.907 10.767 1.00 0.00 H new ATOM 0 HG2 GLN A 73 26.020 -2.647 11.603 1.00 0.00 H new ATOM 0 HG3 GLN A 73 25.358 -2.169 10.052 1.00 0.00 H new ATOM 0 HE21 GLN A 73 24.564 -4.375 12.104 1.00 0.00 H new ATOM 0 HE22 GLN A 73 24.437 -5.830 11.110 1.00 0.00 H new ATOM 392 N GLY A 74 29.923 -2.103 9.098 1.00 0.00 N ATOM 393 CA GLY A 74 31.391 -1.893 8.968 1.00 0.00 C ATOM 394 C GLY A 74 31.947 -2.981 8.054 1.00 0.00 C ATOM 395 O GLY A 74 32.460 -2.712 6.986 1.00 0.00 O ATOM 0 H GLY A 74 29.627 -3.079 9.090 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.599 -0.906 8.555 1.00 0.00 H new ATOM 0 HA3 GLY A 74 31.870 -1.937 9.946 1.00 0.00 H new ATOM 399 N ASN A 75 31.827 -4.215 8.459 1.00 0.00 N ATOM 400 CA ASN A 75 32.321 -5.328 7.616 1.00 0.00 C ATOM 401 C ASN A 75 31.246 -6.417 7.535 1.00 0.00 C ATOM 402 O ASN A 75 31.281 -7.389 8.258 1.00 0.00 O ATOM 403 CB ASN A 75 33.583 -5.919 8.211 1.00 0.00 C ATOM 404 CG ASN A 75 33.582 -5.756 9.733 1.00 0.00 C ATOM 405 OD1 ASN A 75 32.476 -5.940 10.395 1.00 0.00 O flip ATOM 406 ND2 ASN A 75 34.601 -5.457 10.324 1.00 0.00 N flip ATOM 0 H ASN A 75 31.405 -4.497 9.344 1.00 0.00 H new ATOM 0 HA ASN A 75 32.543 -4.945 6.620 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.655 -6.975 7.952 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.458 -5.427 7.787 1.00 0.00 H new ATOM 0 HD21 ASN A 75 35.468 -5.313 9.806 1.00 0.00 H new ATOM 0 HD22 ASN A 75 34.590 -5.350 11.338 1.00 0.00 H new ATOM 413 N PRO A 76 30.327 -6.214 6.642 1.00 0.00 N ATOM 414 CA PRO A 76 29.202 -7.122 6.403 1.00 0.00 C ATOM 415 C PRO A 76 29.629 -8.095 5.319 1.00 0.00 C ATOM 416 O PRO A 76 28.832 -8.603 4.557 1.00 0.00 O ATOM 417 CB PRO A 76 28.121 -6.185 5.869 1.00 0.00 C ATOM 418 CG PRO A 76 28.874 -4.962 5.270 1.00 0.00 C ATOM 419 CD PRO A 76 30.332 -5.050 5.761 1.00 0.00 C ATOM 0 HA PRO A 76 28.873 -7.693 7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.515 -6.680 5.110 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.444 -5.875 6.665 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.832 -4.978 4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.413 -4.029 5.593 1.00 0.00 H new ATOM 0 HD2 PRO A 76 31.028 -5.178 4.932 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.632 -4.146 6.292 1.00 0.00 H new ATOM 427 N ILE A 77 30.904 -8.309 5.227 1.00 0.00 N ATOM 428 CA ILE A 77 31.436 -9.193 4.170 1.00 0.00 C ATOM 429 C ILE A 77 30.840 -10.604 4.284 1.00 0.00 C ATOM 430 O ILE A 77 30.409 -11.165 3.298 1.00 0.00 O ATOM 431 CB ILE A 77 32.965 -9.265 4.260 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.535 -7.937 4.784 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.539 -9.548 2.871 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.904 -6.744 4.049 1.00 0.00 C ATOM 0 H ILE A 77 31.606 -7.904 5.846 1.00 0.00 H new ATOM 0 HA ILE A 77 31.153 -8.775 3.204 1.00 0.00 H new ATOM 0 HB ILE A 77 33.241 -10.063 4.949 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.346 -7.852 5.854 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.617 -7.922 4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.626 -9.600 2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 77 33.150 -10.497 2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.251 -8.749 2.188 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.323 -5.815 4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 77 33.116 -6.820 2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.825 -6.749 4.206 1.00 0.00 H new