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 67 LYS NZ :NH3+ 159:sc= -0.0323 (180deg=-0.287) USER MOD Set 1.2: A 69 LYS NZ :NH3+ 175:sc=-0.00566 (180deg=0) USER MOD Set 2.1: A 53 CYS SG : rot 166:sc= 1.45 USER MOD Set 2.2: A 56 CYS SG : rot -57:sc= 0.224 USER MOD Set 2.3: A 61 HIS : no HD1:sc= -6.39! C(o=-11!,f=-9.8!) USER MOD Set 2.4: A 66 CYS SG : rot -110:sc= -0.161! USER MOD Set 2.5: A 68 SER OG : rot 59:sc= -6.08! USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0914) USER MOD Single : A 64 ASN : amide:sc= -0.0186 X(o=-0.019,f=-0.16) USER MOD Single : A 70 THR OG1 : rot 150:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.2) USER MOD Single : A 73 GLN : amide:sc= -0.664 K(o=-0.66,f=-1.3!) USER MOD Single : A 75 ASN : amide:sc= -4.84! C(o=-4.8!,f=-0.013!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.908 -5.459 5.894 1.00 0.00 N ATOM 18 CA PRO A 50 49.620 -6.062 6.288 1.00 0.00 C ATOM 19 C PRO A 50 48.817 -6.444 5.034 1.00 0.00 C ATOM 20 O PRO A 50 49.188 -6.092 3.932 1.00 0.00 O ATOM 21 CB PRO A 50 48.953 -4.966 7.133 1.00 0.00 C ATOM 22 CG PRO A 50 49.654 -3.628 6.778 1.00 0.00 C ATOM 23 CD PRO A 50 50.954 -3.987 6.040 1.00 0.00 C ATOM 0 HA PRO A 50 49.709 -6.990 6.854 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.886 -4.910 6.919 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.054 -5.184 8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 50 49.012 -3.010 6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.868 -3.053 7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 50 51.007 -3.494 5.069 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.831 -3.672 6.606 1.00 0.00 H new ATOM 31 N GLY A 51 47.748 -7.200 5.171 1.00 0.00 N ATOM 32 CA GLY A 51 46.992 -7.618 3.945 1.00 0.00 C ATOM 33 C GLY A 51 45.467 -7.446 4.091 1.00 0.00 C ATOM 34 O GLY A 51 44.992 -6.470 4.632 1.00 0.00 O ATOM 0 H GLY A 51 47.374 -7.538 6.058 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.338 -7.032 3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.215 -8.662 3.725 1.00 0.00 H new ATOM 38 N LEU A 52 44.728 -8.407 3.558 1.00 0.00 N ATOM 39 CA LEU A 52 43.221 -8.401 3.557 1.00 0.00 C ATOM 40 C LEU A 52 42.653 -7.168 4.255 1.00 0.00 C ATOM 41 O LEU A 52 42.207 -6.226 3.644 1.00 0.00 O ATOM 42 CB LEU A 52 42.694 -9.664 4.266 1.00 0.00 C ATOM 43 CG LEU A 52 41.156 -9.630 4.357 1.00 0.00 C ATOM 44 CD1 LEU A 52 40.712 -8.879 5.603 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.575 -8.968 3.112 1.00 0.00 C ATOM 0 H LEU A 52 45.130 -9.228 3.106 1.00 0.00 H new ATOM 0 HA LEU A 52 42.897 -8.383 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.012 -10.553 3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.122 -9.732 5.266 1.00 0.00 H new ATOM 0 HG LEU A 52 40.788 -10.654 4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.623 -8.865 5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.108 -9.377 6.488 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.087 -7.856 5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.488 -8.948 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 52 40.952 -7.948 3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 52 40.869 -9.534 2.228 1.00 0.00 H new ATOM 57 N CYS A 53 42.683 -7.212 5.527 1.00 0.00 N ATOM 58 CA CYS A 53 42.173 -6.098 6.382 1.00 0.00 C ATOM 59 C CYS A 53 41.702 -6.641 7.741 1.00 0.00 C ATOM 60 O CYS A 53 40.969 -7.605 7.803 1.00 0.00 O ATOM 61 CB CYS A 53 41.018 -5.376 5.680 1.00 0.00 C ATOM 62 SG CYS A 53 40.285 -4.157 6.783 1.00 0.00 S ATOM 0 H CYS A 53 43.054 -8.003 6.054 1.00 0.00 H new ATOM 0 HA CYS A 53 42.985 -5.389 6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.381 -4.887 4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.262 -6.098 5.371 1.00 0.00 H new ATOM 0 HG CYS A 53 39.516 -3.361 6.101 1.00 0.00 H new ATOM 67 N PRO A 54 42.138 -5.995 8.800 1.00 0.00 N ATOM 68 CA PRO A 54 41.777 -6.390 10.175 1.00 0.00 C ATOM 69 C PRO A 54 40.369 -5.901 10.537 1.00 0.00 C ATOM 70 O PRO A 54 40.011 -5.819 11.695 1.00 0.00 O ATOM 71 CB PRO A 54 42.831 -5.688 11.037 1.00 0.00 C ATOM 72 CG PRO A 54 43.367 -4.505 10.197 1.00 0.00 C ATOM 73 CD PRO A 54 43.028 -4.817 8.727 1.00 0.00 C ATOM 0 HA PRO A 54 41.762 -7.471 10.313 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.395 -5.334 11.971 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.637 -6.374 11.300 1.00 0.00 H new ATOM 0 HG2 PRO A 54 42.906 -3.568 10.510 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.443 -4.392 10.330 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.533 -3.974 8.245 1.00 0.00 H new ATOM 0 HD3 PRO A 54 43.926 -5.032 8.149 1.00 0.00 H new ATOM 81 N ARG A 55 39.566 -5.585 9.559 1.00 0.00 N ATOM 82 CA ARG A 55 38.185 -5.116 9.847 1.00 0.00 C ATOM 83 C ARG A 55 37.214 -5.838 8.916 1.00 0.00 C ATOM 84 O ARG A 55 36.244 -6.420 9.352 1.00 0.00 O ATOM 85 CB ARG A 55 38.094 -3.605 9.617 1.00 0.00 C ATOM 86 CG ARG A 55 36.856 -3.058 10.332 1.00 0.00 C ATOM 87 CD ARG A 55 36.070 -2.152 9.380 1.00 0.00 C ATOM 88 NE ARG A 55 36.533 -0.743 9.535 1.00 0.00 N ATOM 89 CZ ARG A 55 35.980 0.032 10.431 1.00 0.00 C ATOM 90 NH1 ARG A 55 36.373 -0.027 11.675 1.00 0.00 N ATOM 91 NH2 ARG A 55 35.036 0.864 10.084 1.00 0.00 N ATOM 0 H ARG A 55 39.809 -5.632 8.570 1.00 0.00 H new ATOM 0 HA ARG A 55 37.931 -5.332 10.885 1.00 0.00 H new ATOM 0 HB2 ARG A 55 38.992 -3.114 9.992 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.036 -3.391 8.550 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.226 -3.881 10.670 1.00 0.00 H new ATOM 0 HG3 ARG A 55 37.154 -2.499 11.219 1.00 0.00 H new ATOM 0 HD2 ARG A 55 36.210 -2.480 8.350 1.00 0.00 H new ATOM 0 HD3 ARG A 55 35.003 -2.221 9.594 1.00 0.00 H new ATOM 0 HE ARG A 55 37.281 -0.384 8.942 1.00 0.00 H new ATOM 0 HH11 ARG A 55 37.111 -0.677 11.947 1.00 0.00 H new ATOM 0 HH12 ARG A 55 35.942 0.577 12.375 1.00 0.00 H new ATOM 0 HH21 ARG A 55 34.729 0.910 9.113 1.00 0.00 H new ATOM 0 HH22 ARG A 55 34.606 1.468 10.784 1.00 0.00 H new ATOM 105 N CYS A 56 37.468 -5.816 7.635 1.00 0.00 N ATOM 106 CA CYS A 56 36.556 -6.512 6.690 1.00 0.00 C ATOM 107 C CYS A 56 37.272 -7.735 6.093 1.00 0.00 C ATOM 108 O CYS A 56 38.047 -8.401 6.750 1.00 0.00 O ATOM 109 CB CYS A 56 36.128 -5.539 5.574 1.00 0.00 C ATOM 110 SG CYS A 56 37.522 -5.228 4.458 1.00 0.00 S ATOM 0 H CYS A 56 38.266 -5.347 7.206 1.00 0.00 H new ATOM 0 HA CYS A 56 35.665 -6.850 7.220 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.291 -5.958 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.783 -4.601 6.010 1.00 0.00 H new ATOM 0 HG CYS A 56 38.527 -4.763 5.139 1.00 0.00 H new ATOM 115 N LYS A 57 37.015 -8.021 4.852 1.00 0.00 N ATOM 116 CA LYS A 57 37.640 -9.159 4.164 1.00 0.00 C ATOM 117 C LYS A 57 37.460 -8.966 2.651 1.00 0.00 C ATOM 118 O LYS A 57 37.488 -9.909 1.885 1.00 0.00 O ATOM 119 CB LYS A 57 36.992 -10.475 4.612 1.00 0.00 C ATOM 120 CG LYS A 57 35.471 -10.316 4.666 1.00 0.00 C ATOM 121 CD LYS A 57 34.917 -11.143 5.830 1.00 0.00 C ATOM 122 CE LYS A 57 34.534 -10.213 6.983 1.00 0.00 C ATOM 123 NZ LYS A 57 34.557 -10.975 8.263 1.00 0.00 N ATOM 0 H LYS A 57 36.370 -7.486 4.271 1.00 0.00 H new ATOM 0 HA LYS A 57 38.701 -9.205 4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 57 37.258 -11.275 3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.371 -10.762 5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.208 -9.266 4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 57 35.026 -10.645 3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 57 34.046 -11.712 5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 57 35.662 -11.865 6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 57 35.228 -9.374 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 57 33.542 -9.795 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 34.297 -10.344 9.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 33.878 -11.761 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 35.512 -11.353 8.425 1.00 0.00 H new ATOM 137 N ARG A 58 37.279 -7.741 2.216 1.00 0.00 N ATOM 138 CA ARG A 58 37.098 -7.468 0.761 1.00 0.00 C ATOM 139 C ARG A 58 38.163 -6.464 0.319 1.00 0.00 C ATOM 140 O ARG A 58 37.870 -5.342 -0.041 1.00 0.00 O ATOM 141 CB ARG A 58 35.708 -6.873 0.519 1.00 0.00 C ATOM 142 CG ARG A 58 35.093 -7.504 -0.732 1.00 0.00 C ATOM 143 CD ARG A 58 35.883 -7.062 -1.964 1.00 0.00 C ATOM 144 NE ARG A 58 35.978 -8.197 -2.924 1.00 0.00 N ATOM 145 CZ ARG A 58 35.064 -8.354 -3.842 1.00 0.00 C ATOM 146 NH1 ARG A 58 33.876 -8.782 -3.511 1.00 0.00 N ATOM 147 NH2 ARG A 58 35.336 -8.082 -5.088 1.00 0.00 N ATOM 0 H ARG A 58 37.249 -6.915 2.814 1.00 0.00 H new ATOM 0 HA ARG A 58 37.194 -8.394 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.068 -7.054 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.780 -5.792 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.106 -8.591 -0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 58 34.050 -7.204 -0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 58 35.394 -6.211 -2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 58 36.881 -6.734 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 58 36.758 -8.852 -2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 58 33.663 -8.993 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 58 33.160 -8.905 -4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 58 36.264 -7.746 -5.346 1.00 0.00 H new ATOM 0 HH22 ARG A 58 34.621 -8.205 -5.805 1.00 0.00 H new ATOM 161 N GLY A 59 39.399 -6.861 0.371 1.00 0.00 N ATOM 162 CA GLY A 59 40.508 -5.946 -0.014 1.00 0.00 C ATOM 163 C GLY A 59 41.695 -6.255 0.887 1.00 0.00 C ATOM 164 O GLY A 59 41.616 -7.119 1.716 1.00 0.00 O ATOM 0 H GLY A 59 39.694 -7.791 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.775 -6.088 -1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.203 -4.906 0.099 1.00 0.00 H new ATOM 168 N LYS A 60 42.786 -5.561 0.736 1.00 0.00 N ATOM 169 CA LYS A 60 43.975 -5.809 1.597 1.00 0.00 C ATOM 170 C LYS A 60 44.389 -4.470 2.193 1.00 0.00 C ATOM 171 O LYS A 60 44.904 -3.616 1.501 1.00 0.00 O ATOM 172 CB LYS A 60 45.127 -6.367 0.754 1.00 0.00 C ATOM 173 CG LYS A 60 44.676 -6.603 -0.691 1.00 0.00 C ATOM 174 CD LYS A 60 44.658 -5.273 -1.448 1.00 0.00 C ATOM 175 CE LYS A 60 43.401 -5.195 -2.318 1.00 0.00 C ATOM 176 NZ LYS A 60 43.443 -6.268 -3.350 1.00 0.00 N ATOM 0 H LYS A 60 42.907 -4.822 0.043 1.00 0.00 H new ATOM 0 HA LYS A 60 43.737 -6.531 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 60 45.966 -5.671 0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.481 -7.302 1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 60 45.350 -7.304 -1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 60 43.684 -7.053 -0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 60 44.677 -4.442 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 60 45.549 -5.185 -2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 60 42.510 -5.306 -1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 60 43.337 -4.218 -2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 42.682 -6.114 -4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 44.363 -6.247 -3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 43.313 -7.194 -2.894 1.00 0.00 H new ATOM 190 N HIS A 61 44.156 -4.251 3.457 1.00 0.00 N ATOM 191 CA HIS A 61 44.538 -2.931 4.018 1.00 0.00 C ATOM 192 C HIS A 61 44.217 -2.828 5.493 1.00 0.00 C ATOM 193 O HIS A 61 43.869 -3.776 6.148 1.00 0.00 O ATOM 194 CB HIS A 61 43.754 -1.849 3.330 1.00 0.00 C ATOM 195 CG HIS A 61 42.328 -2.321 3.208 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.818 -2.858 2.032 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.307 -2.393 4.123 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.543 -3.228 2.271 1.00 0.00 C ATOM 199 NE2 HIS A 61 40.186 -2.957 3.534 1.00 0.00 N ATOM 0 H HIS A 61 43.730 -4.910 4.108 1.00 0.00 H new ATOM 0 HA HIS A 61 45.612 -2.821 3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.802 -0.921 3.900 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.173 -1.640 2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.368 -2.060 5.149 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.893 -3.684 1.539 1.00 0.00 H new ATOM 0 HE2 HIS A 61 39.280 -3.129 3.970 1.00 0.00 H new ATOM 207 N TRP A 62 44.418 -1.662 6.025 1.00 0.00 N ATOM 208 CA TRP A 62 44.218 -1.447 7.469 1.00 0.00 C ATOM 209 C TRP A 62 43.033 -0.506 7.707 1.00 0.00 C ATOM 210 O TRP A 62 42.513 0.101 6.793 1.00 0.00 O ATOM 211 CB TRP A 62 45.514 -0.846 8.035 1.00 0.00 C ATOM 212 CG TRP A 62 46.547 -0.697 6.944 1.00 0.00 C ATOM 213 CD1 TRP A 62 47.167 0.452 6.614 1.00 0.00 C ATOM 214 CD2 TRP A 62 47.056 -1.711 6.025 1.00 0.00 C ATOM 215 NE1 TRP A 62 48.045 0.209 5.568 1.00 0.00 N ATOM 216 CE2 TRP A 62 48.006 -1.112 5.165 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.791 -3.079 5.864 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.664 -1.852 4.174 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.436 -3.821 4.872 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.374 -3.213 4.026 1.00 0.00 C ATOM 0 H TRP A 62 44.718 -0.836 5.507 1.00 0.00 H new ATOM 0 HA TRP A 62 43.993 -2.389 7.969 1.00 0.00 H new ATOM 0 HB2 TRP A 62 45.306 0.126 8.483 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.903 -1.485 8.828 1.00 0.00 H new ATOM 0 HD1 TRP A 62 47.006 1.409 7.088 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.646 0.918 5.148 1.00 0.00 H new ATOM 0 HE3 TRP A 62 46.079 -3.565 6.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.389 -1.376 3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.210 -4.871 4.756 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.871 -3.793 3.263 1.00 0.00 H new ATOM 231 N ALA A 63 42.597 -0.395 8.933 1.00 0.00 N ATOM 232 CA ALA A 63 41.437 0.488 9.246 1.00 0.00 C ATOM 233 C ALA A 63 41.629 1.864 8.603 1.00 0.00 C ATOM 234 O ALA A 63 40.878 2.257 7.733 1.00 0.00 O ATOM 235 CB ALA A 63 41.321 0.649 10.763 1.00 0.00 C ATOM 0 H ALA A 63 42.997 -0.881 9.736 1.00 0.00 H new ATOM 0 HA ALA A 63 40.528 0.036 8.849 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.474 1.294 10.997 1.00 0.00 H new ATOM 0 HB2 ALA A 63 41.171 -0.328 11.222 1.00 0.00 H new ATOM 0 HB3 ALA A 63 42.236 1.096 11.152 1.00 0.00 H new ATOM 241 N ASN A 64 42.622 2.601 9.033 1.00 0.00 N ATOM 242 CA ASN A 64 42.860 3.958 8.455 1.00 0.00 C ATOM 243 C ASN A 64 42.620 3.923 6.945 1.00 0.00 C ATOM 244 O ASN A 64 42.176 4.886 6.353 1.00 0.00 O ATOM 245 CB ASN A 64 44.300 4.389 8.739 1.00 0.00 C ATOM 246 CG ASN A 64 44.292 5.696 9.535 1.00 0.00 C ATOM 247 OD1 ASN A 64 43.639 6.648 9.155 1.00 0.00 O ATOM 248 ND2 ASN A 64 44.994 5.784 10.632 1.00 0.00 N ATOM 0 H ASN A 64 43.279 2.320 9.761 1.00 0.00 H new ATOM 0 HA ASN A 64 42.173 4.671 8.911 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.820 3.612 9.300 1.00 0.00 H new ATOM 0 HB3 ASN A 64 44.842 4.524 7.803 1.00 0.00 H new ATOM 0 HD21 ASN A 64 44.994 6.651 11.169 1.00 0.00 H new ATOM 0 HD22 ASN A 64 45.542 4.986 10.952 1.00 0.00 H new ATOM 255 N GLU A 65 42.900 2.814 6.320 1.00 0.00 N ATOM 256 CA GLU A 65 42.678 2.706 4.851 1.00 0.00 C ATOM 257 C GLU A 65 41.819 1.470 4.568 1.00 0.00 C ATOM 258 O GLU A 65 42.270 0.516 3.965 1.00 0.00 O ATOM 259 CB GLU A 65 44.025 2.568 4.136 1.00 0.00 C ATOM 260 CG GLU A 65 43.792 2.175 2.676 1.00 0.00 C ATOM 261 CD GLU A 65 44.940 2.705 1.815 1.00 0.00 C ATOM 262 OE1 GLU A 65 46.041 2.812 2.329 1.00 0.00 O ATOM 263 OE2 GLU A 65 44.699 2.994 0.654 1.00 0.00 O ATOM 0 H GLU A 65 43.274 1.975 6.764 1.00 0.00 H new ATOM 0 HA GLU A 65 42.171 3.600 4.488 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.573 3.509 4.187 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.637 1.815 4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.727 1.091 2.586 1.00 0.00 H new ATOM 0 HG3 GLU A 65 42.843 2.582 2.326 1.00 0.00 H new ATOM 270 N CYS A 66 40.589 1.472 5.010 1.00 0.00 N ATOM 271 CA CYS A 66 39.717 0.286 4.770 1.00 0.00 C ATOM 272 C CYS A 66 38.361 0.723 4.216 1.00 0.00 C ATOM 273 O CYS A 66 37.902 1.827 4.436 1.00 0.00 O ATOM 274 CB CYS A 66 39.511 -0.475 6.091 1.00 0.00 C ATOM 275 SG CYS A 66 38.095 -1.607 5.950 1.00 0.00 S ATOM 0 H CYS A 66 40.153 2.238 5.523 1.00 0.00 H new ATOM 0 HA CYS A 66 40.201 -0.364 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.411 -1.037 6.340 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.341 0.232 6.903 1.00 0.00 H new ATOM 0 HG CYS A 66 37.115 -1.170 6.684 1.00 0.00 H new ATOM 280 N LYS A 67 37.712 -0.165 3.518 1.00 0.00 N ATOM 281 CA LYS A 67 36.371 0.136 2.953 1.00 0.00 C ATOM 282 C LYS A 67 35.689 -1.181 2.638 1.00 0.00 C ATOM 283 O LYS A 67 36.333 -2.181 2.387 1.00 0.00 O ATOM 284 CB LYS A 67 36.505 0.983 1.684 1.00 0.00 C ATOM 285 CG LYS A 67 36.716 2.448 2.071 1.00 0.00 C ATOM 286 CD LYS A 67 36.374 3.349 0.881 1.00 0.00 C ATOM 287 CE LYS A 67 37.162 2.895 -0.351 1.00 0.00 C ATOM 288 NZ LYS A 67 36.244 2.208 -1.302 1.00 0.00 N ATOM 0 H LYS A 67 38.061 -1.101 3.313 1.00 0.00 H new ATOM 0 HA LYS A 67 35.780 0.703 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.344 0.629 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.610 0.883 1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 67 36.088 2.703 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 67 37.750 2.609 2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 67 35.304 3.308 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 67 36.614 4.386 1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 67 37.628 3.754 -0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 67 37.966 2.221 -0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 36.661 2.216 -2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 36.100 1.225 -0.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 35.329 2.703 -1.320 1.00 0.00 H new ATOM 302 N SER A 68 34.396 -1.210 2.691 1.00 0.00 N ATOM 303 CA SER A 68 33.694 -2.483 2.442 1.00 0.00 C ATOM 304 C SER A 68 32.240 -2.206 2.059 1.00 0.00 C ATOM 305 O SER A 68 31.322 -2.691 2.686 1.00 0.00 O ATOM 306 CB SER A 68 33.771 -3.287 3.734 1.00 0.00 C ATOM 307 OG SER A 68 34.576 -4.439 3.523 1.00 0.00 O ATOM 0 H SER A 68 33.798 -0.410 2.895 1.00 0.00 H new ATOM 0 HA SER A 68 34.149 -3.037 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.193 -2.676 4.532 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.771 -3.581 4.053 1.00 0.00 H new ATOM 0 HG SER A 68 35.474 -4.164 3.243 1.00 0.00 H new ATOM 313 N LYS A 69 32.026 -1.429 1.027 1.00 0.00 N ATOM 314 CA LYS A 69 30.632 -1.124 0.600 1.00 0.00 C ATOM 315 C LYS A 69 29.873 -2.437 0.408 1.00 0.00 C ATOM 316 O LYS A 69 29.853 -3.005 -0.665 1.00 0.00 O ATOM 317 CB LYS A 69 30.653 -0.343 -0.719 1.00 0.00 C ATOM 318 CG LYS A 69 31.642 -0.997 -1.687 1.00 0.00 C ATOM 319 CD LYS A 69 32.786 -0.025 -1.981 1.00 0.00 C ATOM 320 CE LYS A 69 32.304 1.049 -2.958 1.00 0.00 C ATOM 321 NZ LYS A 69 33.424 1.986 -3.262 1.00 0.00 N ATOM 0 H LYS A 69 32.757 -0.994 0.464 1.00 0.00 H new ATOM 0 HA LYS A 69 30.139 -0.520 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 69 29.656 -0.325 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 69 30.939 0.693 -0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 69 32.035 -1.918 -1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 69 31.135 -1.270 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 69 33.131 0.438 -1.056 1.00 0.00 H new ATOM 0 HD3 LYS A 69 33.634 -0.563 -2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 69 31.945 0.585 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 69 31.465 1.596 -2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 33.121 2.665 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 33.690 2.500 -2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 34.243 1.447 -3.610 1.00 0.00 H new ATOM 335 N THR A 70 29.253 -2.924 1.446 1.00 0.00 N ATOM 336 CA THR A 70 28.501 -4.202 1.337 1.00 0.00 C ATOM 337 C THR A 70 27.163 -4.049 2.062 1.00 0.00 C ATOM 338 O THR A 70 26.128 -4.457 1.574 1.00 0.00 O ATOM 339 CB THR A 70 29.328 -5.326 1.973 1.00 0.00 C ATOM 340 OG1 THR A 70 30.377 -5.695 1.089 1.00 0.00 O ATOM 341 CG2 THR A 70 28.439 -6.538 2.241 1.00 0.00 C ATOM 0 H THR A 70 29.235 -2.489 2.368 1.00 0.00 H new ATOM 0 HA THR A 70 28.316 -4.448 0.291 1.00 0.00 H new ATOM 0 HB THR A 70 29.747 -4.975 2.916 1.00 0.00 H new ATOM 0 HG1 THR A 70 31.145 -6.013 1.608 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.033 -7.332 2.693 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.634 -6.256 2.920 1.00 0.00 H new ATOM 0 HG23 THR A 70 28.014 -6.892 1.302 1.00 0.00 H new ATOM 349 N ASP A 71 27.178 -3.447 3.221 1.00 0.00 N ATOM 350 CA ASP A 71 25.909 -3.247 3.977 1.00 0.00 C ATOM 351 C ASP A 71 25.997 -1.943 4.774 1.00 0.00 C ATOM 352 O ASP A 71 26.630 -0.994 4.355 1.00 0.00 O ATOM 353 CB ASP A 71 25.685 -4.423 4.932 1.00 0.00 C ATOM 354 CG ASP A 71 24.183 -4.613 5.159 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.427 -3.744 4.757 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.814 -5.625 5.732 1.00 0.00 O ATOM 0 H ASP A 71 28.016 -3.085 3.677 1.00 0.00 H new ATOM 0 HA ASP A 71 25.074 -3.192 3.279 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.119 -5.332 4.516 1.00 0.00 H new ATOM 0 HB3 ASP A 71 26.187 -4.236 5.881 1.00 0.00 H new ATOM 361 N ASN A 72 25.369 -1.882 5.918 1.00 0.00 N ATOM 362 CA ASN A 72 25.425 -0.631 6.729 1.00 0.00 C ATOM 363 C ASN A 72 25.915 -0.953 8.142 1.00 0.00 C ATOM 364 O ASN A 72 25.475 -0.366 9.110 1.00 0.00 O ATOM 365 CB ASN A 72 24.029 -0.007 6.803 1.00 0.00 C ATOM 366 CG ASN A 72 24.146 1.454 7.242 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.729 2.264 6.549 1.00 0.00 O ATOM 368 ND2 ASN A 72 23.613 1.828 8.372 1.00 0.00 N ATOM 0 H ASN A 72 24.822 -2.641 6.325 1.00 0.00 H new ATOM 0 HA ASN A 72 26.114 0.071 6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.540 -0.068 5.831 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.408 -0.561 7.507 1.00 0.00 H new ATOM 0 HD21 ASN A 72 23.686 2.800 8.673 1.00 0.00 H new ATOM 0 HD22 ASN A 72 23.123 1.149 8.954 1.00 0.00 H new ATOM 375 N GLN A 73 26.821 -1.883 8.268 1.00 0.00 N ATOM 376 CA GLN A 73 27.339 -2.247 9.606 1.00 0.00 C ATOM 377 C GLN A 73 28.852 -1.989 9.642 1.00 0.00 C ATOM 378 O GLN A 73 29.297 -0.868 9.498 1.00 0.00 O ATOM 379 CB GLN A 73 27.053 -3.726 9.839 1.00 0.00 C ATOM 380 CG GLN A 73 25.543 -3.975 9.811 1.00 0.00 C ATOM 381 CD GLN A 73 24.829 -2.922 10.658 1.00 0.00 C ATOM 382 OE1 GLN A 73 25.270 -2.594 11.742 1.00 0.00 O ATOM 383 NE2 GLN A 73 23.736 -2.373 10.206 1.00 0.00 N ATOM 0 H GLN A 73 27.225 -2.408 7.492 1.00 0.00 H new ATOM 0 HA GLN A 73 26.860 -1.652 10.384 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.544 -4.325 9.072 1.00 0.00 H new ATOM 0 HB3 GLN A 73 27.464 -4.038 10.799 1.00 0.00 H new ATOM 0 HG2 GLN A 73 25.178 -3.938 8.785 1.00 0.00 H new ATOM 0 HG3 GLN A 73 25.322 -4.972 10.192 1.00 0.00 H new ATOM 0 HE21 GLN A 73 23.366 -2.648 9.296 1.00 0.00 H new ATOM 0 HE22 GLN A 73 23.251 -1.669 10.762 1.00 0.00 H new ATOM 392 N GLY A 74 29.651 -3.010 9.817 1.00 0.00 N ATOM 393 CA GLY A 74 31.124 -2.804 9.841 1.00 0.00 C ATOM 394 C GLY A 74 31.742 -3.624 8.712 1.00 0.00 C ATOM 395 O GLY A 74 32.435 -3.108 7.858 1.00 0.00 O ATOM 0 H GLY A 74 29.345 -3.975 9.944 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.362 -1.747 9.717 1.00 0.00 H new ATOM 0 HA3 GLY A 74 31.535 -3.112 10.803 1.00 0.00 H new ATOM 399 N ASN A 75 31.481 -4.900 8.699 1.00 0.00 N ATOM 400 CA ASN A 75 32.032 -5.765 7.632 1.00 0.00 C ATOM 401 C ASN A 75 31.001 -6.840 7.271 1.00 0.00 C ATOM 402 O ASN A 75 31.076 -7.958 7.728 1.00 0.00 O ATOM 403 CB ASN A 75 33.288 -6.445 8.125 1.00 0.00 C ATOM 404 CG ASN A 75 33.192 -6.691 9.635 1.00 0.00 C ATOM 405 OD1 ASN A 75 34.170 -6.585 10.345 1.00 0.00 O ATOM 406 ND2 ASN A 75 32.044 -7.013 10.157 1.00 0.00 N ATOM 0 H ASN A 75 30.904 -5.381 9.390 1.00 0.00 H new ATOM 0 HA ASN A 75 32.262 -5.155 6.759 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.429 -7.391 7.602 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.158 -5.826 7.903 1.00 0.00 H new ATOM 0 HD21 ASN A 75 31.968 -7.176 11.161 1.00 0.00 H new ATOM 0 HD22 ASN A 75 31.220 -7.103 9.562 1.00 0.00 H new ATOM 413 N PRO A 76 30.075 -6.464 6.446 1.00 0.00 N ATOM 414 CA PRO A 76 28.996 -7.340 5.991 1.00 0.00 C ATOM 415 C PRO A 76 29.478 -8.030 4.725 1.00 0.00 C ATOM 416 O PRO A 76 28.708 -8.459 3.891 1.00 0.00 O ATOM 417 CB PRO A 76 27.871 -6.353 5.677 1.00 0.00 C ATOM 418 CG PRO A 76 28.564 -4.989 5.391 1.00 0.00 C ATOM 419 CD PRO A 76 30.028 -5.127 5.863 1.00 0.00 C ATOM 0 HA PRO A 76 28.685 -8.109 6.698 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.291 -6.684 4.816 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.179 -6.271 6.515 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.521 -4.748 4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.061 -4.181 5.922 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.728 -5.026 5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.288 -4.361 6.594 1.00 0.00 H new ATOM 427 N ILE A 77 30.769 -8.101 4.578 1.00 0.00 N ATOM 428 CA ILE A 77 31.354 -8.710 3.365 1.00 0.00 C ATOM 429 C ILE A 77 30.740 -10.093 3.105 1.00 0.00 C ATOM 430 O ILE A 77 30.362 -10.392 1.991 1.00 0.00 O ATOM 431 CB ILE A 77 32.877 -8.834 3.511 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.436 -7.652 4.320 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.515 -8.837 2.121 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.878 -6.332 3.781 1.00 0.00 C ATOM 0 H ILE A 77 31.448 -7.758 5.257 1.00 0.00 H new ATOM 0 HA ILE A 77 31.131 -8.063 2.517 1.00 0.00 H new ATOM 0 HB ILE A 77 33.109 -9.762 4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.172 -7.764 5.372 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.525 -7.645 4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.597 -8.925 2.218 1.00 0.00 H new ATOM 0 HG22 ILE A 77 33.132 -9.681 1.547 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.271 -7.908 1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.281 -5.502 4.362 1.00 0.00 H new ATOM 0 HD12 ILE A 77 33.164 -6.216 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.791 -6.337 3.861 1.00 0.00 H new