USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=5 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 72 ASN : amide:sc= -3.32! C(o=-14!,f=-21!) USER MOD Set 1.2: A 73 GLN : amide:sc= -10.4! C(o=-14!,f=-15!) USER MOD Set 2.1: A 53 CYS SG : rot 174:sc= 2.07 USER MOD Set 2.2: A 56 CYS SG : rot 180:sc= -2! USER MOD Set 2.3: A 61 HIS : no HD1:sc= -5.68! K(o=-8.8!,f=-9.5) USER MOD Set 2.4: A 66 CYS SG : rot -160:sc= 1.14 USER MOD Set 2.5: A 68 SER OG : rot -70:sc= -4.37! 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= -0.155 X(o=-0.16,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 -130:sc= 0 USER MOD Single : A 75 ASN : amide:sc= -3.09! C(o=-3.1!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.942 -4.947 5.239 1.00 0.00 N ATOM 18 CA PRO A 50 49.709 -5.610 5.694 1.00 0.00 C ATOM 19 C PRO A 50 48.825 -5.963 4.487 1.00 0.00 C ATOM 20 O PRO A 50 48.908 -5.334 3.450 1.00 0.00 O ATOM 21 CB PRO A 50 49.066 -4.568 6.620 1.00 0.00 C ATOM 22 CG PRO A 50 49.683 -3.192 6.256 1.00 0.00 C ATOM 23 CD PRO A 50 50.915 -3.473 5.376 1.00 0.00 C ATOM 0 HA PRO A 50 49.873 -6.556 6.210 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.984 -4.552 6.489 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.257 -4.811 7.665 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.961 -2.574 5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.967 -2.646 7.156 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.829 -2.985 4.405 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.828 -3.100 5.840 1.00 0.00 H new ATOM 31 N GLY A 51 48.003 -6.981 4.594 1.00 0.00 N ATOM 32 CA GLY A 51 47.158 -7.373 3.423 1.00 0.00 C ATOM 33 C GLY A 51 45.680 -7.476 3.802 1.00 0.00 C ATOM 34 O GLY A 51 45.132 -6.600 4.442 1.00 0.00 O ATOM 0 H GLY A 51 47.882 -7.551 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.279 -6.640 2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.501 -8.331 3.031 1.00 0.00 H new ATOM 38 N LEU A 52 45.028 -8.530 3.351 1.00 0.00 N ATOM 39 CA LEU A 52 43.579 -8.711 3.607 1.00 0.00 C ATOM 40 C LEU A 52 43.185 -8.098 4.921 1.00 0.00 C ATOM 41 O LEU A 52 43.267 -8.687 5.981 1.00 0.00 O ATOM 42 CB LEU A 52 43.140 -10.174 3.579 1.00 0.00 C ATOM 43 CG LEU A 52 41.612 -10.211 3.405 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.151 -11.636 3.093 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.938 -9.734 4.686 1.00 0.00 C ATOM 0 H LEU A 52 45.458 -9.278 2.808 1.00 0.00 H new ATOM 0 HA LEU A 52 43.068 -8.200 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.629 -10.703 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.430 -10.676 4.502 1.00 0.00 H new ATOM 0 HG LEU A 52 41.337 -9.556 2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 52 40.068 -11.650 2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.623 -11.978 2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.433 -12.297 3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.856 -9.761 4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.223 -10.386 5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.252 -8.713 4.904 1.00 0.00 H new ATOM 57 N CYS A 53 42.746 -6.910 4.796 1.00 0.00 N ATOM 58 CA CYS A 53 42.256 -6.098 5.943 1.00 0.00 C ATOM 59 C CYS A 53 41.830 -7.001 7.115 1.00 0.00 C ATOM 60 O CYS A 53 41.089 -7.944 6.926 1.00 0.00 O ATOM 61 CB CYS A 53 41.053 -5.300 5.429 1.00 0.00 C ATOM 62 SG CYS A 53 40.312 -4.324 6.748 1.00 0.00 S ATOM 0 H CYS A 53 42.697 -6.425 3.900 1.00 0.00 H new ATOM 0 HA CYS A 53 43.043 -5.441 6.314 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.368 -4.642 4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.310 -5.982 5.015 1.00 0.00 H new ATOM 0 HG CYS A 53 39.386 -3.557 6.253 1.00 0.00 H new ATOM 67 N PRO A 54 42.317 -6.680 8.295 1.00 0.00 N ATOM 68 CA PRO A 54 42.009 -7.443 9.521 1.00 0.00 C ATOM 69 C PRO A 54 40.620 -7.069 10.051 1.00 0.00 C ATOM 70 O PRO A 54 40.238 -7.440 11.143 1.00 0.00 O ATOM 71 CB PRO A 54 43.101 -7.005 10.501 1.00 0.00 C ATOM 72 CG PRO A 54 43.610 -5.633 10.001 1.00 0.00 C ATOM 73 CD PRO A 54 43.219 -5.531 8.515 1.00 0.00 C ATOM 0 HA PRO A 54 41.993 -8.521 9.361 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.706 -6.927 11.514 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.912 -7.733 10.530 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.163 -4.822 10.575 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.690 -5.553 10.123 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.720 -4.586 8.299 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.095 -5.584 7.869 1.00 0.00 H new ATOM 81 N ARG A 55 39.863 -6.344 9.278 1.00 0.00 N ATOM 82 CA ARG A 55 38.500 -5.946 9.714 1.00 0.00 C ATOM 83 C ARG A 55 37.488 -6.517 8.723 1.00 0.00 C ATOM 84 O ARG A 55 36.463 -7.044 9.106 1.00 0.00 O ATOM 85 CB ARG A 55 38.392 -4.420 9.739 1.00 0.00 C ATOM 86 CG ARG A 55 37.470 -3.989 10.881 1.00 0.00 C ATOM 87 CD ARG A 55 38.278 -3.864 12.175 1.00 0.00 C ATOM 88 NE ARG A 55 37.358 -3.951 13.344 1.00 0.00 N ATOM 89 CZ ARG A 55 37.462 -3.094 14.324 1.00 0.00 C ATOM 90 NH1 ARG A 55 37.453 -1.813 14.076 1.00 0.00 N ATOM 91 NH2 ARG A 55 37.574 -3.519 15.553 1.00 0.00 N ATOM 0 H ARG A 55 40.134 -6.008 8.354 1.00 0.00 H new ATOM 0 HA ARG A 55 38.301 -6.330 10.714 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.380 -3.978 9.869 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.003 -4.057 8.788 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.999 -3.036 10.641 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.669 -4.717 11.010 1.00 0.00 H new ATOM 0 HD2 ARG A 55 39.026 -4.655 12.227 1.00 0.00 H new ATOM 0 HD3 ARG A 55 38.815 -2.916 12.191 1.00 0.00 H new ATOM 0 HE ARG A 55 36.646 -4.681 13.379 1.00 0.00 H new ATOM 0 HH11 ARG A 55 37.365 -1.480 13.116 1.00 0.00 H new ATOM 0 HH12 ARG A 55 37.534 -1.145 14.842 1.00 0.00 H new ATOM 0 HH21 ARG A 55 37.580 -4.520 15.748 1.00 0.00 H new ATOM 0 HH22 ARG A 55 37.655 -2.850 16.319 1.00 0.00 H new ATOM 105 N CYS A 56 37.771 -6.437 7.448 1.00 0.00 N ATOM 106 CA CYS A 56 36.822 -7.003 6.456 1.00 0.00 C ATOM 107 C CYS A 56 37.455 -8.238 5.804 1.00 0.00 C ATOM 108 O CYS A 56 38.183 -8.974 6.435 1.00 0.00 O ATOM 109 CB CYS A 56 36.462 -5.950 5.392 1.00 0.00 C ATOM 110 SG CYS A 56 37.873 -5.658 4.293 1.00 0.00 S ATOM 0 H CYS A 56 38.610 -6.008 7.058 1.00 0.00 H new ATOM 0 HA CYS A 56 35.901 -7.295 6.961 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.604 -6.289 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 56 36.171 -5.018 5.877 1.00 0.00 H new ATOM 0 HG CYS A 56 37.551 -4.769 3.401 1.00 0.00 H new ATOM 115 N LYS A 57 37.186 -8.453 4.548 1.00 0.00 N ATOM 116 CA LYS A 57 37.738 -9.617 3.816 1.00 0.00 C ATOM 117 C LYS A 57 37.644 -9.341 2.316 1.00 0.00 C ATOM 118 O LYS A 57 37.698 -10.247 1.509 1.00 0.00 O ATOM 119 CB LYS A 57 36.921 -10.886 4.120 1.00 0.00 C ATOM 120 CG LYS A 57 37.387 -11.558 5.419 1.00 0.00 C ATOM 121 CD LYS A 57 38.698 -12.311 5.181 1.00 0.00 C ATOM 122 CE LYS A 57 38.532 -13.770 5.611 1.00 0.00 C ATOM 123 NZ LYS A 57 38.833 -13.894 7.067 1.00 0.00 N ATOM 0 H LYS A 57 36.587 -7.849 3.985 1.00 0.00 H new ATOM 0 HA LYS A 57 38.772 -9.769 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 57 35.865 -10.629 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.016 -11.588 3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 57 37.526 -10.807 6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 57 36.622 -12.248 5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 57 38.973 -12.260 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 57 39.506 -11.844 5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 57 37.515 -14.107 5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 57 39.201 -14.409 5.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 38.721 -14.885 7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 39.811 -13.588 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 38.178 -13.295 7.609 1.00 0.00 H new ATOM 137 N ARG A 58 37.493 -8.104 1.928 1.00 0.00 N ATOM 138 CA ARG A 58 37.386 -7.804 0.477 1.00 0.00 C ATOM 139 C ARG A 58 38.394 -6.726 0.122 1.00 0.00 C ATOM 140 O ARG A 58 38.245 -6.013 -0.851 1.00 0.00 O ATOM 141 CB ARG A 58 35.972 -7.313 0.155 1.00 0.00 C ATOM 142 CG ARG A 58 35.516 -7.910 -1.178 1.00 0.00 C ATOM 143 CD ARG A 58 34.078 -7.477 -1.466 1.00 0.00 C ATOM 144 NE ARG A 58 34.076 -6.074 -1.965 1.00 0.00 N ATOM 145 CZ ARG A 58 33.964 -5.839 -3.242 1.00 0.00 C ATOM 146 NH1 ARG A 58 34.763 -6.434 -4.085 1.00 0.00 N ATOM 147 NH2 ARG A 58 33.054 -5.011 -3.676 1.00 0.00 N ATOM 0 H ARG A 58 37.440 -7.296 2.549 1.00 0.00 H new ATOM 0 HA ARG A 58 37.590 -8.705 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.285 -7.603 0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.957 -6.224 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 58 36.174 -7.579 -1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 58 35.579 -8.998 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 58 33.628 -8.139 -2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 58 33.475 -7.554 -0.561 1.00 0.00 H new ATOM 0 HE ARG A 58 34.162 -5.298 -1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 58 35.473 -7.082 -3.744 1.00 0.00 H new ATOM 0 HH12 ARG A 58 34.677 -6.251 -5.085 1.00 0.00 H new ATOM 0 HH21 ARG A 58 32.430 -4.547 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.967 -4.827 -4.676 1.00 0.00 H new ATOM 161 N GLY A 59 39.426 -6.599 0.904 1.00 0.00 N ATOM 162 CA GLY A 59 40.445 -5.562 0.603 1.00 0.00 C ATOM 163 C GLY A 59 41.746 -5.957 1.276 1.00 0.00 C ATOM 164 O GLY A 59 41.764 -6.813 2.128 1.00 0.00 O ATOM 0 H GLY A 59 39.607 -7.165 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.588 -5.472 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.113 -4.588 0.963 1.00 0.00 H new ATOM 168 N LYS A 60 42.827 -5.340 0.909 1.00 0.00 N ATOM 169 CA LYS A 60 44.127 -5.680 1.544 1.00 0.00 C ATOM 170 C LYS A 60 44.659 -4.424 2.223 1.00 0.00 C ATOM 171 O LYS A 60 45.758 -3.975 1.961 1.00 0.00 O ATOM 172 CB LYS A 60 45.112 -6.150 0.473 1.00 0.00 C ATOM 173 CG LYS A 60 45.235 -7.674 0.526 1.00 0.00 C ATOM 174 CD LYS A 60 45.071 -8.250 -0.883 1.00 0.00 C ATOM 175 CE LYS A 60 44.593 -9.700 -0.789 1.00 0.00 C ATOM 176 NZ LYS A 60 43.985 -10.108 -2.087 1.00 0.00 N ATOM 0 H LYS A 60 42.869 -4.613 0.195 1.00 0.00 H new ATOM 0 HA LYS A 60 44.000 -6.479 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.770 -5.836 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 60 46.087 -5.690 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 60 46.205 -7.957 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 60 44.476 -8.088 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 60 44.354 -7.656 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 60 46.019 -8.202 -1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 60 45.430 -10.355 -0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 60 43.864 -9.802 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 43.660 -11.094 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 43.176 -9.490 -2.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 44.694 -10.025 -2.844 1.00 0.00 H new ATOM 190 N HIS A 61 43.868 -3.837 3.079 1.00 0.00 N ATOM 191 CA HIS A 61 44.303 -2.589 3.759 1.00 0.00 C ATOM 192 C HIS A 61 44.108 -2.684 5.257 1.00 0.00 C ATOM 193 O HIS A 61 43.835 -3.721 5.808 1.00 0.00 O ATOM 194 CB HIS A 61 43.459 -1.436 3.285 1.00 0.00 C ATOM 195 CG HIS A 61 42.023 -1.896 3.266 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.367 -2.229 2.090 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.122 -2.138 4.278 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.130 -2.652 2.421 1.00 0.00 C ATOM 199 NE2 HIS A 61 39.933 -2.613 3.742 1.00 0.00 N ATOM 0 H HIS A 61 42.939 -4.170 3.336 1.00 0.00 H new ATOM 0 HA HIS A 61 45.358 -2.442 3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.577 -0.578 3.947 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.771 -1.117 2.291 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.311 -1.982 5.330 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.390 -2.982 1.707 1.00 0.00 H new ATOM 0 HE2 HIS A 61 39.088 -2.876 4.249 1.00 0.00 H new ATOM 207 N TRP A 62 44.330 -1.589 5.921 1.00 0.00 N ATOM 208 CA TRP A 62 44.250 -1.568 7.393 1.00 0.00 C ATOM 209 C TRP A 62 42.917 -0.961 7.849 1.00 0.00 C ATOM 210 O TRP A 62 42.239 -0.284 7.103 1.00 0.00 O ATOM 211 CB TRP A 62 45.435 -0.744 7.922 1.00 0.00 C ATOM 212 CG TRP A 62 46.421 -0.468 6.811 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.984 0.730 6.554 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.934 -1.382 5.793 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.821 0.610 5.455 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.818 -0.674 4.947 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.718 -2.742 5.529 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.461 -1.299 3.873 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.349 -3.372 4.453 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.220 -2.655 3.623 1.00 0.00 C ATOM 0 H TRP A 62 44.567 -0.694 5.493 1.00 0.00 H new ATOM 0 HA TRP A 62 44.298 -2.583 7.788 1.00 0.00 H new ATOM 0 HB2 TRP A 62 45.075 0.196 8.339 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.929 -1.283 8.730 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.811 1.637 7.114 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.372 1.377 5.069 1.00 0.00 H new ATOM 0 HE3 TRP A 62 46.055 -3.310 6.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.137 -0.740 3.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.164 -4.418 4.260 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.704 -3.147 2.792 1.00 0.00 H new ATOM 231 N ALA A 63 42.534 -1.224 9.071 1.00 0.00 N ATOM 232 CA ALA A 63 41.240 -0.698 9.599 1.00 0.00 C ATOM 233 C ALA A 63 41.083 0.790 9.273 1.00 0.00 C ATOM 234 O ALA A 63 40.241 1.168 8.483 1.00 0.00 O ATOM 235 CB ALA A 63 41.203 -0.892 11.116 1.00 0.00 C ATOM 0 H ALA A 63 43.068 -1.787 9.733 1.00 0.00 H new ATOM 0 HA ALA A 63 40.422 -1.243 9.129 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.261 -0.510 11.509 1.00 0.00 H new ATOM 0 HB2 ALA A 63 41.290 -1.953 11.349 1.00 0.00 H new ATOM 0 HB3 ALA A 63 42.032 -0.351 11.572 1.00 0.00 H new ATOM 241 N ASN A 64 41.872 1.634 9.888 1.00 0.00 N ATOM 242 CA ASN A 64 41.759 3.102 9.627 1.00 0.00 C ATOM 243 C ASN A 64 41.470 3.345 8.146 1.00 0.00 C ATOM 244 O ASN A 64 40.656 4.173 7.788 1.00 0.00 O ATOM 245 CB ASN A 64 43.069 3.793 10.009 1.00 0.00 C ATOM 246 CG ASN A 64 43.070 4.089 11.509 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.891 5.220 11.916 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.265 3.115 12.355 1.00 0.00 N ATOM 0 H ASN A 64 42.591 1.370 10.561 1.00 0.00 H new ATOM 0 HA ASN A 64 40.944 3.509 10.225 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.916 3.157 9.752 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.182 4.719 9.445 1.00 0.00 H new ATOM 0 HD21 ASN A 64 43.267 3.303 13.358 1.00 0.00 H new ATOM 0 HD22 ASN A 64 43.415 2.166 12.014 1.00 0.00 H new ATOM 255 N GLU A 65 42.123 2.621 7.282 1.00 0.00 N ATOM 256 CA GLU A 65 41.880 2.797 5.825 1.00 0.00 C ATOM 257 C GLU A 65 41.087 1.597 5.306 1.00 0.00 C ATOM 258 O GLU A 65 41.557 0.843 4.478 1.00 0.00 O ATOM 259 CB GLU A 65 43.220 2.884 5.092 1.00 0.00 C ATOM 260 CG GLU A 65 42.979 2.892 3.582 1.00 0.00 C ATOM 261 CD GLU A 65 43.788 4.023 2.943 1.00 0.00 C ATOM 262 OE1 GLU A 65 44.878 4.289 3.422 1.00 0.00 O ATOM 263 OE2 GLU A 65 43.304 4.602 1.985 1.00 0.00 O ATOM 0 H GLU A 65 42.816 1.913 7.523 1.00 0.00 H new ATOM 0 HA GLU A 65 41.316 3.713 5.651 1.00 0.00 H new ATOM 0 HB2 GLU A 65 43.751 3.788 5.390 1.00 0.00 H new ATOM 0 HB3 GLU A 65 43.851 2.038 5.365 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.270 1.934 3.151 1.00 0.00 H new ATOM 0 HG3 GLU A 65 41.918 3.026 3.373 1.00 0.00 H new ATOM 270 N CYS A 66 39.890 1.406 5.795 1.00 0.00 N ATOM 271 CA CYS A 66 39.078 0.244 5.335 1.00 0.00 C ATOM 272 C CYS A 66 37.645 0.686 5.030 1.00 0.00 C ATOM 273 O CYS A 66 37.051 1.469 5.745 1.00 0.00 O ATOM 274 CB CYS A 66 39.055 -0.830 6.434 1.00 0.00 C ATOM 275 SG CYS A 66 37.729 -2.033 6.115 1.00 0.00 S ATOM 0 H CYS A 66 39.442 2.003 6.490 1.00 0.00 H new ATOM 0 HA CYS A 66 39.525 -0.163 4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.017 -1.341 6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 66 38.904 -0.361 7.406 1.00 0.00 H new ATOM 0 HG CYS A 66 37.441 -2.663 7.215 1.00 0.00 H new ATOM 280 N LYS A 67 37.082 0.151 3.986 1.00 0.00 N ATOM 281 CA LYS A 67 35.678 0.481 3.624 1.00 0.00 C ATOM 282 C LYS A 67 35.152 -0.642 2.760 1.00 0.00 C ATOM 283 O LYS A 67 35.349 -0.700 1.563 1.00 0.00 O ATOM 284 CB LYS A 67 35.603 1.820 2.886 1.00 0.00 C ATOM 285 CG LYS A 67 36.658 1.856 1.778 1.00 0.00 C ATOM 286 CD LYS A 67 36.538 3.170 1.001 1.00 0.00 C ATOM 287 CE LYS A 67 35.837 2.913 -0.335 1.00 0.00 C ATOM 288 NZ LYS A 67 34.498 3.569 -0.328 1.00 0.00 N ATOM 0 H LYS A 67 37.541 -0.510 3.359 1.00 0.00 H new ATOM 0 HA LYS A 67 35.071 0.581 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 67 34.609 1.957 2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.766 2.641 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 67 37.656 1.765 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 67 36.523 1.009 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 67 35.976 3.899 1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 67 37.527 3.594 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 67 36.440 3.302 -1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 67 35.728 1.841 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 34.021 3.395 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 33.924 3.177 0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 34.614 4.593 -0.189 1.00 0.00 H new ATOM 302 N SER A 68 34.517 -1.552 3.409 1.00 0.00 N ATOM 303 CA SER A 68 33.971 -2.748 2.749 1.00 0.00 C ATOM 304 C SER A 68 32.604 -2.449 2.131 1.00 0.00 C ATOM 305 O SER A 68 31.684 -2.028 2.803 1.00 0.00 O ATOM 306 CB SER A 68 33.852 -3.784 3.846 1.00 0.00 C ATOM 307 OG SER A 68 34.796 -4.819 3.618 1.00 0.00 O ATOM 0 H SER A 68 34.346 -1.515 4.414 1.00 0.00 H new ATOM 0 HA SER A 68 34.608 -3.091 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.028 -3.323 4.818 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.843 -4.195 3.866 1.00 0.00 H new ATOM 0 HG SER A 68 34.525 -5.342 2.835 1.00 0.00 H new ATOM 313 N LYS A 69 32.468 -2.671 0.852 1.00 0.00 N ATOM 314 CA LYS A 69 31.164 -2.411 0.182 1.00 0.00 C ATOM 315 C LYS A 69 30.282 -3.651 0.312 1.00 0.00 C ATOM 316 O LYS A 69 30.122 -4.413 -0.621 1.00 0.00 O ATOM 317 CB LYS A 69 31.403 -2.104 -1.298 1.00 0.00 C ATOM 318 CG LYS A 69 30.379 -1.075 -1.777 1.00 0.00 C ATOM 319 CD LYS A 69 30.636 0.261 -1.079 1.00 0.00 C ATOM 320 CE LYS A 69 29.308 0.985 -0.858 1.00 0.00 C ATOM 321 NZ LYS A 69 28.988 1.808 -2.058 1.00 0.00 N ATOM 0 H LYS A 69 33.206 -3.022 0.242 1.00 0.00 H new ATOM 0 HA LYS A 69 30.671 -1.559 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 69 32.413 -1.722 -1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 69 31.320 -3.017 -1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 69 30.449 -0.952 -2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.369 -1.423 -1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 69 31.135 0.094 -0.124 1.00 0.00 H new ATOM 0 HD3 LYS A 69 31.302 0.877 -1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 69 28.513 0.262 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 69 29.370 1.620 0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 28.085 2.302 -1.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 29.743 2.507 -2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 28.913 1.191 -2.892 1.00 0.00 H new ATOM 335 N THR A 70 29.714 -3.864 1.465 1.00 0.00 N ATOM 336 CA THR A 70 28.849 -5.058 1.662 1.00 0.00 C ATOM 337 C THR A 70 27.490 -4.616 2.217 1.00 0.00 C ATOM 338 O THR A 70 26.455 -5.103 1.809 1.00 0.00 O ATOM 339 CB THR A 70 29.538 -6.016 2.643 1.00 0.00 C ATOM 340 OG1 THR A 70 30.564 -6.725 1.963 1.00 0.00 O ATOM 341 CG2 THR A 70 28.526 -7.012 3.210 1.00 0.00 C ATOM 0 H THR A 70 29.812 -3.261 2.282 1.00 0.00 H new ATOM 0 HA THR A 70 28.691 -5.568 0.712 1.00 0.00 H new ATOM 0 HB THR A 70 29.965 -5.438 3.463 1.00 0.00 H new ATOM 0 HG1 THR A 70 30.471 -7.684 2.139 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.028 -7.686 3.904 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.738 -6.471 3.735 1.00 0.00 H new ATOM 0 HG23 THR A 70 28.089 -7.590 2.396 1.00 0.00 H new ATOM 349 N ASP A 71 27.484 -3.696 3.145 1.00 0.00 N ATOM 350 CA ASP A 71 26.191 -3.228 3.723 1.00 0.00 C ATOM 351 C ASP A 71 26.306 -1.754 4.121 1.00 0.00 C ATOM 352 O ASP A 71 27.118 -1.020 3.593 1.00 0.00 O ATOM 353 CB ASP A 71 25.850 -4.066 4.957 1.00 0.00 C ATOM 354 CG ASP A 71 24.331 -4.214 5.070 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.736 -4.729 4.138 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.789 -3.811 6.086 1.00 0.00 O ATOM 0 H ASP A 71 28.317 -3.249 3.527 1.00 0.00 H new ATOM 0 HA ASP A 71 25.403 -3.339 2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.317 -5.048 4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 71 26.247 -3.591 5.854 1.00 0.00 H new ATOM 361 N ASN A 72 25.494 -1.312 5.045 1.00 0.00 N ATOM 362 CA ASN A 72 25.552 0.117 5.468 1.00 0.00 C ATOM 363 C ASN A 72 25.956 0.210 6.943 1.00 0.00 C ATOM 364 O ASN A 72 25.343 0.915 7.719 1.00 0.00 O ATOM 365 CB ASN A 72 24.176 0.760 5.276 1.00 0.00 C ATOM 366 CG ASN A 72 23.161 0.080 6.197 1.00 0.00 C ATOM 367 OD1 ASN A 72 23.444 -0.947 6.781 1.00 0.00 O ATOM 368 ND2 ASN A 72 21.982 0.616 6.353 1.00 0.00 N ATOM 0 H ASN A 72 24.794 -1.878 5.524 1.00 0.00 H new ATOM 0 HA ASN A 72 26.291 0.640 4.861 1.00 0.00 H new ATOM 0 HB2 ASN A 72 24.227 1.826 5.498 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.861 0.665 4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 72 21.297 0.173 6.966 1.00 0.00 H new ATOM 0 HD22 ASN A 72 21.745 1.478 5.862 1.00 0.00 H new ATOM 375 N GLN A 73 26.987 -0.488 7.335 1.00 0.00 N ATOM 376 CA GLN A 73 27.433 -0.432 8.751 1.00 0.00 C ATOM 377 C GLN A 73 28.953 -0.239 8.792 1.00 0.00 C ATOM 378 O GLN A 73 29.452 0.865 8.705 1.00 0.00 O ATOM 379 CB GLN A 73 27.063 -1.740 9.454 1.00 0.00 C ATOM 380 CG GLN A 73 27.111 -2.908 8.464 1.00 0.00 C ATOM 381 CD GLN A 73 25.689 -3.354 8.119 1.00 0.00 C ATOM 382 OE1 GLN A 73 25.463 -4.506 7.802 1.00 0.00 O ATOM 383 NE2 GLN A 73 24.713 -2.490 8.167 1.00 0.00 N ATOM 0 H GLN A 73 27.540 -1.096 6.731 1.00 0.00 H new ATOM 0 HA GLN A 73 26.945 0.400 9.258 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.751 -1.925 10.279 1.00 0.00 H new ATOM 0 HB3 GLN A 73 26.065 -1.660 9.884 1.00 0.00 H new ATOM 0 HG2 GLN A 73 27.637 -2.607 7.558 1.00 0.00 H new ATOM 0 HG3 GLN A 73 27.668 -3.740 8.895 1.00 0.00 H new ATOM 0 HE21 GLN A 73 24.900 -1.523 8.433 1.00 0.00 H new ATOM 0 HE22 GLN A 73 23.762 -2.781 7.939 1.00 0.00 H new ATOM 392 N GLY A 74 29.691 -1.310 8.912 1.00 0.00 N ATOM 393 CA GLY A 74 31.176 -1.208 8.945 1.00 0.00 C ATOM 394 C GLY A 74 31.750 -2.380 8.152 1.00 0.00 C ATOM 395 O GLY A 74 32.298 -2.211 7.081 1.00 0.00 O ATOM 0 H GLY A 74 29.324 -2.259 8.989 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.502 -0.261 8.515 1.00 0.00 H new ATOM 0 HA3 GLY A 74 31.536 -1.231 9.973 1.00 0.00 H new ATOM 399 N ASN A 75 31.602 -3.572 8.661 1.00 0.00 N ATOM 400 CA ASN A 75 32.106 -4.762 7.936 1.00 0.00 C ATOM 401 C ASN A 75 31.046 -5.865 8.000 1.00 0.00 C ATOM 402 O ASN A 75 31.103 -6.745 8.829 1.00 0.00 O ATOM 403 CB ASN A 75 33.385 -5.268 8.572 1.00 0.00 C ATOM 404 CG ASN A 75 33.403 -4.941 10.067 1.00 0.00 C ATOM 405 OD1 ASN A 75 34.430 -4.586 10.611 1.00 0.00 O ATOM 406 ND2 ASN A 75 32.304 -5.044 10.757 1.00 0.00 N ATOM 0 H ASN A 75 31.150 -3.769 9.554 1.00 0.00 H new ATOM 0 HA ASN A 75 32.311 -4.489 6.901 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.469 -6.345 8.428 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.246 -4.813 8.083 1.00 0.00 H new ATOM 0 HD21 ASN A 75 32.305 -4.827 11.754 1.00 0.00 H new ATOM 0 HD22 ASN A 75 31.442 -5.342 10.301 1.00 0.00 H new ATOM 413 N PRO A 76 30.110 -5.778 7.106 1.00 0.00 N ATOM 414 CA PRO A 76 28.993 -6.718 7.003 1.00 0.00 C ATOM 415 C PRO A 76 29.423 -7.844 6.080 1.00 0.00 C ATOM 416 O PRO A 76 28.616 -8.545 5.503 1.00 0.00 O ATOM 417 CB PRO A 76 27.897 -5.868 6.355 1.00 0.00 C ATOM 418 CG PRO A 76 28.630 -4.725 5.599 1.00 0.00 C ATOM 419 CD PRO A 76 30.092 -4.737 6.086 1.00 0.00 C ATOM 0 HA PRO A 76 28.669 -7.164 7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.295 -6.465 5.670 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.219 -5.466 7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.580 -4.880 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.162 -3.763 5.805 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.783 -4.961 5.273 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.385 -3.770 6.496 1.00 0.00 H new ATOM 427 N ILE A 77 30.708 -7.996 5.930 1.00 0.00 N ATOM 428 CA ILE A 77 31.235 -9.044 5.027 1.00 0.00 C ATOM 429 C ILE A 77 30.561 -10.380 5.380 1.00 0.00 C ATOM 430 O ILE A 77 30.587 -10.790 6.524 1.00 0.00 O ATOM 431 CB ILE A 77 32.761 -9.167 5.190 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.383 -7.800 5.513 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.374 -9.683 3.888 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.878 -6.753 4.518 1.00 0.00 C ATOM 0 H ILE A 77 31.417 -7.433 6.399 1.00 0.00 H new ATOM 0 HA ILE A 77 31.019 -8.780 3.992 1.00 0.00 H new ATOM 0 HB ILE A 77 32.964 -9.859 6.008 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.124 -7.504 6.530 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.470 -7.865 5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.454 -9.770 4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.955 -10.661 3.651 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.151 -8.987 3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.322 -5.785 4.751 1.00 0.00 H new ATOM 0 HD12 ILE A 77 33.159 -7.047 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.793 -6.680 4.586 1.00 0.00 H new