USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 295 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -153:sc= 0 (180deg=0) USER MOD Single : A 1 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.28) USER MOD Single : A 1 ASN N :NH3+ -161:sc= 0 (180deg=-0.313) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 22 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-3.2!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.83 K(o=-2.8,f=-9.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 43.059 -0.045 13.229 1.00 0.00 N ATOM 2 CA ASN A 1 42.502 1.101 12.455 1.00 0.00 C ATOM 3 C ASN A 1 43.381 2.341 12.636 1.00 0.00 C ATOM 4 O ASN A 1 43.793 2.967 11.679 1.00 0.00 O ATOM 5 CB ASN A 1 41.111 1.336 13.043 1.00 0.00 C ATOM 6 CG ASN A 1 40.231 0.115 12.772 1.00 0.00 C ATOM 7 OD1 ASN A 1 40.164 -0.364 11.658 1.00 0.00 O ATOM 8 ND2 ASN A 1 39.550 -0.415 13.752 1.00 0.00 N ATOM 0 H1 ASN A 1 42.667 -0.935 12.861 1.00 0.00 H new ATOM 0 H2 ASN A 1 44.095 -0.057 13.134 1.00 0.00 H new ATOM 0 H3 ASN A 1 42.804 0.057 14.232 1.00 0.00 H new ATOM 0 HA ASN A 1 42.463 0.897 11.385 1.00 0.00 H new ATOM 0 HB2 ASN A 1 41.183 1.515 14.116 1.00 0.00 H new ATOM 0 HB3 ASN A 1 40.663 2.226 12.601 1.00 0.00 H new ATOM 0 HD21 ASN A 1 38.962 -1.231 13.582 1.00 0.00 H new ATOM 0 HD22 ASN A 1 39.606 -0.013 14.688 1.00 0.00 H new ATOM 17 N SER A 2 43.672 2.703 13.856 1.00 0.00 N ATOM 18 CA SER A 2 44.524 3.903 14.092 1.00 0.00 C ATOM 19 C SER A 2 45.790 3.829 13.234 1.00 0.00 C ATOM 20 O SER A 2 46.164 4.781 12.579 1.00 0.00 O ATOM 21 CB SER A 2 44.880 3.852 15.578 1.00 0.00 C ATOM 22 OG SER A 2 45.621 5.012 15.928 1.00 0.00 O ATOM 0 H SER A 2 43.357 2.221 14.698 1.00 0.00 H new ATOM 0 HA SER A 2 44.014 4.829 13.827 1.00 0.00 H new ATOM 0 HB2 SER A 2 43.972 3.793 16.178 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.463 2.957 15.793 1.00 0.00 H new ATOM 0 HG SER A 2 45.848 4.980 16.881 1.00 0.00 H new ATOM 28 N LYS A 3 46.452 2.704 13.232 1.00 0.00 N ATOM 29 CA LYS A 3 47.692 2.572 12.414 1.00 0.00 C ATOM 30 C LYS A 3 47.376 2.798 10.934 1.00 0.00 C ATOM 31 O LYS A 3 48.202 3.265 10.176 1.00 0.00 O ATOM 32 CB LYS A 3 48.175 1.141 12.651 1.00 0.00 C ATOM 33 CG LYS A 3 49.419 0.875 11.798 1.00 0.00 C ATOM 34 CD LYS A 3 49.889 -0.564 12.019 1.00 0.00 C ATOM 35 CE LYS A 3 51.289 -0.739 11.429 1.00 0.00 C ATOM 36 NZ LYS A 3 51.664 -2.142 11.757 1.00 0.00 N ATOM 0 H LYS A 3 46.189 1.872 13.760 1.00 0.00 H new ATOM 0 HA LYS A 3 48.449 3.306 12.691 1.00 0.00 H new ATOM 0 HB2 LYS A 3 48.406 0.994 13.706 1.00 0.00 H new ATOM 0 HB3 LYS A 3 47.387 0.433 12.395 1.00 0.00 H new ATOM 0 HG2 LYS A 3 49.192 1.037 10.744 1.00 0.00 H new ATOM 0 HG3 LYS A 3 50.212 1.573 12.065 1.00 0.00 H new ATOM 0 HD2 LYS A 3 49.900 -0.795 13.084 1.00 0.00 H new ATOM 0 HD3 LYS A 3 49.195 -1.261 11.549 1.00 0.00 H new ATOM 0 HE2 LYS A 3 51.289 -0.570 10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 3 51.993 -0.029 11.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 52.615 -2.343 11.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 51.661 -2.270 12.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 50.979 -2.794 11.325 1.00 0.00 H new ATOM 50 N ARG A 4 46.183 2.473 10.518 1.00 0.00 N ATOM 51 CA ARG A 4 45.814 2.674 9.088 1.00 0.00 C ATOM 52 C ARG A 4 45.576 4.162 8.813 1.00 0.00 C ATOM 53 O ARG A 4 45.366 4.943 9.719 1.00 0.00 O ATOM 54 CB ARG A 4 44.525 1.876 8.894 1.00 0.00 C ATOM 55 CG ARG A 4 44.872 0.399 8.689 1.00 0.00 C ATOM 56 CD ARG A 4 43.588 -0.431 8.687 1.00 0.00 C ATOM 57 NE ARG A 4 42.887 -0.050 7.429 1.00 0.00 N ATOM 58 CZ ARG A 4 41.759 -0.626 7.108 1.00 0.00 C ATOM 59 NH1 ARG A 4 41.157 -1.407 7.964 1.00 0.00 N ATOM 60 NH2 ARG A 4 41.234 -0.419 5.932 1.00 0.00 N ATOM 0 H ARG A 4 45.449 2.078 11.105 1.00 0.00 H new ATOM 0 HA ARG A 4 46.598 2.346 8.406 1.00 0.00 H new ATOM 0 HB2 ARG A 4 43.877 1.992 9.763 1.00 0.00 H new ATOM 0 HB3 ARG A 4 43.975 2.255 8.033 1.00 0.00 H new ATOM 0 HG2 ARG A 4 45.404 0.267 7.747 1.00 0.00 H new ATOM 0 HG3 ARG A 4 45.537 0.057 9.482 1.00 0.00 H new ATOM 0 HD2 ARG A 4 43.808 -1.498 8.709 1.00 0.00 H new ATOM 0 HD3 ARG A 4 42.976 -0.213 9.562 1.00 0.00 H new ATOM 0 HE ARG A 4 43.288 0.661 6.818 1.00 0.00 H new ATOM 0 HH11 ARG A 4 41.567 -1.568 8.884 1.00 0.00 H new ATOM 0 HH12 ARG A 4 40.276 -1.856 7.713 1.00 0.00 H new ATOM 0 HH21 ARG A 4 41.704 0.192 5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 4 40.353 -0.868 5.680 1.00 0.00 H new ATOM 74 N ALA A 5 45.613 4.562 7.573 1.00 0.00 N ATOM 75 CA ALA A 5 45.397 6.002 7.249 1.00 0.00 C ATOM 76 C ALA A 5 44.098 6.184 6.461 1.00 0.00 C ATOM 77 O ALA A 5 43.973 5.734 5.339 1.00 0.00 O ATOM 78 CB ALA A 5 46.600 6.397 6.394 1.00 0.00 C ATOM 0 H ALA A 5 45.783 3.956 6.770 1.00 0.00 H new ATOM 0 HA ALA A 5 45.310 6.616 8.145 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.517 7.447 6.112 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.517 6.245 6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.625 5.781 5.495 1.00 0.00 H new ATOM 84 N CYS A 6 43.132 6.850 7.034 1.00 0.00 N ATOM 85 CA CYS A 6 41.848 7.066 6.309 1.00 0.00 C ATOM 86 C CYS A 6 42.103 7.873 5.033 1.00 0.00 C ATOM 87 O CYS A 6 41.329 7.838 4.097 1.00 0.00 O ATOM 88 CB CYS A 6 40.968 7.858 7.277 1.00 0.00 C ATOM 89 SG CYS A 6 40.550 6.822 8.701 1.00 0.00 S ATOM 0 H CYS A 6 43.176 7.253 7.970 1.00 0.00 H new ATOM 0 HA CYS A 6 41.377 6.129 6.011 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.490 8.756 7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 6 40.059 8.186 6.773 1.00 0.00 H new ATOM 94 N TYR A 7 43.187 8.599 4.992 1.00 0.00 N ATOM 95 CA TYR A 7 43.500 9.408 3.779 1.00 0.00 C ATOM 96 C TYR A 7 43.798 8.483 2.596 1.00 0.00 C ATOM 97 O TYR A 7 43.333 8.697 1.494 1.00 0.00 O ATOM 98 CB TYR A 7 44.741 10.216 4.155 1.00 0.00 C ATOM 99 CG TYR A 7 45.204 11.014 2.960 1.00 0.00 C ATOM 100 CD1 TYR A 7 44.467 12.123 2.530 1.00 0.00 C ATOM 101 CD2 TYR A 7 46.373 10.645 2.282 1.00 0.00 C ATOM 102 CE1 TYR A 7 44.896 12.863 1.422 1.00 0.00 C ATOM 103 CE2 TYR A 7 46.803 11.384 1.174 1.00 0.00 C ATOM 104 CZ TYR A 7 46.065 12.494 0.744 1.00 0.00 C ATOM 105 OH TYR A 7 46.488 13.224 -0.348 1.00 0.00 O ATOM 0 H TYR A 7 43.870 8.667 5.747 1.00 0.00 H new ATOM 0 HA TYR A 7 42.671 10.050 3.481 1.00 0.00 H new ATOM 0 HB2 TYR A 7 44.515 10.884 4.986 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.535 9.548 4.490 1.00 0.00 H new ATOM 0 HD1 TYR A 7 43.566 12.408 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.943 9.790 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 7 44.326 13.718 1.090 1.00 0.00 H new ATOM 0 HE2 TYR A 7 47.704 11.098 0.651 1.00 0.00 H new ATOM 0 HH TYR A 7 47.315 12.835 -0.701 1.00 0.00 H new ATOM 115 N ARG A 8 44.568 7.454 2.821 1.00 0.00 N ATOM 116 CA ARG A 8 44.896 6.511 1.714 1.00 0.00 C ATOM 117 C ARG A 8 43.612 5.892 1.157 1.00 0.00 C ATOM 118 O ARG A 8 43.457 5.727 -0.037 1.00 0.00 O ATOM 119 CB ARG A 8 45.771 5.437 2.357 1.00 0.00 C ATOM 120 CG ARG A 8 47.142 6.030 2.689 1.00 0.00 C ATOM 121 CD ARG A 8 47.944 6.205 1.399 1.00 0.00 C ATOM 122 NE ARG A 8 49.295 6.651 1.846 1.00 0.00 N ATOM 123 CZ ARG A 8 50.255 6.806 0.976 1.00 0.00 C ATOM 124 NH1 ARG A 8 50.053 6.523 -0.284 1.00 0.00 N ATOM 125 NH2 ARG A 8 51.421 7.246 1.365 1.00 0.00 N ATOM 0 H ARG A 8 44.984 7.225 3.724 1.00 0.00 H new ATOM 0 HA ARG A 8 45.401 7.004 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.296 5.060 3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.883 4.590 1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.024 6.991 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.677 5.375 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.001 5.271 0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.481 6.942 0.743 1.00 0.00 H new ATOM 0 HE ARG A 8 49.469 6.835 2.834 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.143 6.180 -0.590 1.00 0.00 H new ATOM 0 HH12 ARG A 8 50.806 6.645 -0.961 1.00 0.00 H new ATOM 0 HH21 ARG A 8 51.580 7.468 2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 8 52.173 7.368 0.686 1.00 0.00 H new ATOM 139 N GLU A 9 42.692 5.548 2.014 1.00 0.00 N ATOM 140 CA GLU A 9 41.419 4.939 1.536 1.00 0.00 C ATOM 141 C GLU A 9 40.599 5.972 0.761 1.00 0.00 C ATOM 142 O GLU A 9 39.821 5.635 -0.108 1.00 0.00 O ATOM 143 CB GLU A 9 40.681 4.517 2.808 1.00 0.00 C ATOM 144 CG GLU A 9 41.527 3.500 3.575 1.00 0.00 C ATOM 145 CD GLU A 9 40.810 3.117 4.871 1.00 0.00 C ATOM 146 OE1 GLU A 9 39.961 3.880 5.303 1.00 0.00 O ATOM 147 OE2 GLU A 9 41.124 2.068 5.412 1.00 0.00 O ATOM 0 H GLU A 9 42.766 5.662 3.025 1.00 0.00 H new ATOM 0 HA GLU A 9 41.590 4.098 0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.485 5.388 3.433 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.714 4.083 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 9 41.693 2.614 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 9 42.507 3.921 3.799 1.00 0.00 H new ATOM 154 N GLY A 10 40.767 7.227 1.072 1.00 0.00 N ATOM 155 CA GLY A 10 39.995 8.282 0.357 1.00 0.00 C ATOM 156 C GLY A 10 38.717 8.591 1.139 1.00 0.00 C ATOM 157 O GLY A 10 37.832 9.270 0.657 1.00 0.00 O ATOM 0 H GLY A 10 41.406 7.568 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.599 9.184 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.747 7.947 -0.650 1.00 0.00 H new ATOM 161 N GLY A 11 38.614 8.097 2.343 1.00 0.00 N ATOM 162 CA GLY A 11 37.393 8.360 3.156 1.00 0.00 C ATOM 163 C GLY A 11 37.325 9.845 3.514 1.00 0.00 C ATOM 164 O GLY A 11 38.161 10.630 3.112 1.00 0.00 O ATOM 0 H GLY A 11 39.323 7.522 2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.503 8.069 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.412 7.757 4.064 1.00 0.00 H new ATOM 168 N GLU A 12 36.334 10.237 4.268 1.00 0.00 N ATOM 169 CA GLU A 12 36.212 11.672 4.652 1.00 0.00 C ATOM 170 C GLU A 12 36.134 11.809 6.176 1.00 0.00 C ATOM 171 O GLU A 12 35.576 10.970 6.856 1.00 0.00 O ATOM 172 CB GLU A 12 34.913 12.146 4.002 1.00 0.00 C ATOM 173 CG GLU A 12 35.045 12.067 2.479 1.00 0.00 C ATOM 174 CD GLU A 12 33.742 12.532 1.829 1.00 0.00 C ATOM 175 OE1 GLU A 12 32.815 12.842 2.559 1.00 0.00 O ATOM 176 OE2 GLU A 12 33.692 12.574 0.610 1.00 0.00 O ATOM 0 H GLU A 12 35.604 9.626 4.634 1.00 0.00 H new ATOM 0 HA GLU A 12 37.069 12.261 4.326 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.080 11.529 4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.694 13.170 4.306 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.874 12.690 2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.271 11.045 2.175 1.00 0.00 H new ATOM 183 N CYS A 13 36.688 12.860 6.714 1.00 0.00 N ATOM 184 CA CYS A 13 36.646 13.051 8.193 1.00 0.00 C ATOM 185 C CYS A 13 36.022 14.408 8.532 1.00 0.00 C ATOM 186 O CYS A 13 36.392 15.426 7.984 1.00 0.00 O ATOM 187 CB CYS A 13 38.108 13.007 8.639 1.00 0.00 C ATOM 188 SG CYS A 13 38.791 11.362 8.310 1.00 0.00 S ATOM 0 H CYS A 13 37.168 13.595 6.195 1.00 0.00 H new ATOM 0 HA CYS A 13 36.045 12.291 8.692 1.00 0.00 H new ATOM 0 HB2 CYS A 13 38.684 13.765 8.108 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.182 13.237 9.702 1.00 0.00 H new ATOM 193 N LEU A 14 35.076 14.430 9.431 1.00 0.00 N ATOM 194 CA LEU A 14 34.429 15.721 9.804 1.00 0.00 C ATOM 195 C LEU A 14 34.627 16.005 11.295 1.00 0.00 C ATOM 196 O LEU A 14 34.636 15.104 12.109 1.00 0.00 O ATOM 197 CB LEU A 14 32.941 15.520 9.505 1.00 0.00 C ATOM 198 CG LEU A 14 32.765 14.942 8.100 1.00 0.00 C ATOM 199 CD1 LEU A 14 31.275 14.880 7.761 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.480 15.837 7.085 1.00 0.00 C ATOM 0 H LEU A 14 34.723 13.610 9.924 1.00 0.00 H new ATOM 0 HA LEU A 14 34.853 16.562 9.256 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.501 14.848 10.242 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.414 16.470 9.585 1.00 0.00 H new ATOM 0 HG LEU A 14 33.191 13.939 8.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.146 14.468 6.760 1.00 0.00 H new ATOM 0 HD12 LEU A 14 30.764 14.244 8.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 30.851 15.884 7.798 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.354 15.424 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.054 16.840 7.120 1.00 0.00 H new ATOM 0 HD23 LEU A 14 34.542 15.885 7.327 1.00 0.00 H new ATOM 212 N GLN A 15 34.764 17.251 11.664 1.00 0.00 N ATOM 213 CA GLN A 15 34.935 17.573 13.109 1.00 0.00 C ATOM 214 C GLN A 15 33.760 16.979 13.885 1.00 0.00 C ATOM 215 O GLN A 15 33.870 16.632 15.045 1.00 0.00 O ATOM 216 CB GLN A 15 34.916 19.101 13.182 1.00 0.00 C ATOM 217 CG GLN A 15 36.140 19.662 12.456 1.00 0.00 C ATOM 218 CD GLN A 15 36.071 21.191 12.447 1.00 0.00 C ATOM 219 OE1 GLN A 15 35.847 21.806 13.471 1.00 0.00 O ATOM 220 NE2 GLN A 15 36.255 21.834 11.327 1.00 0.00 N ATOM 0 H GLN A 15 34.765 18.053 11.033 1.00 0.00 H new ATOM 0 HA GLN A 15 35.854 17.169 13.534 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.003 19.486 12.728 1.00 0.00 H new ATOM 0 HB3 GLN A 15 34.916 19.426 14.222 1.00 0.00 H new ATOM 0 HG2 GLN A 15 37.053 19.331 12.951 1.00 0.00 H new ATOM 0 HG3 GLN A 15 36.176 19.283 11.435 1.00 0.00 H new ATOM 0 HE21 GLN A 15 36.443 21.318 10.468 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.211 22.853 11.311 1.00 0.00 H new ATOM 229 N ARG A 16 32.639 16.849 13.231 1.00 0.00 N ATOM 230 CA ARG A 16 31.435 16.263 13.884 1.00 0.00 C ATOM 231 C ARG A 16 30.782 15.270 12.919 1.00 0.00 C ATOM 232 O ARG A 16 29.672 15.464 12.467 1.00 0.00 O ATOM 233 CB ARG A 16 30.505 17.449 14.150 1.00 0.00 C ATOM 234 CG ARG A 16 31.109 18.339 15.237 1.00 0.00 C ATOM 235 CD ARG A 16 30.136 19.474 15.567 1.00 0.00 C ATOM 236 NE ARG A 16 30.863 20.329 16.550 1.00 0.00 N ATOM 237 CZ ARG A 16 30.259 21.344 17.107 1.00 0.00 C ATOM 238 NH1 ARG A 16 28.979 21.525 16.929 1.00 0.00 N ATOM 239 NH2 ARG A 16 30.937 22.179 17.846 1.00 0.00 N ATOM 0 H ARG A 16 32.505 17.128 12.259 1.00 0.00 H new ATOM 0 HA ARG A 16 31.668 15.728 14.805 1.00 0.00 H new ATOM 0 HB2 ARG A 16 30.360 18.023 13.235 1.00 0.00 H new ATOM 0 HB3 ARG A 16 29.523 17.092 14.462 1.00 0.00 H new ATOM 0 HG2 ARG A 16 31.315 17.750 16.131 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.061 18.749 14.899 1.00 0.00 H new ATOM 0 HD2 ARG A 16 29.870 20.038 14.673 1.00 0.00 H new ATOM 0 HD3 ARG A 16 29.208 19.089 15.989 1.00 0.00 H new ATOM 0 HE ARG A 16 31.833 20.121 16.787 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.447 20.873 16.353 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.511 22.319 17.366 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.937 22.038 17.988 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.467 22.972 18.282 1.00 0.00 H new ATOM 253 N CYS A 17 31.480 14.220 12.586 1.00 0.00 N ATOM 254 CA CYS A 17 30.921 13.217 11.633 1.00 0.00 C ATOM 255 C CYS A 17 29.507 12.797 12.043 1.00 0.00 C ATOM 256 O CYS A 17 29.298 12.214 13.088 1.00 0.00 O ATOM 257 CB CYS A 17 31.870 12.024 11.710 1.00 0.00 C ATOM 258 SG CYS A 17 31.350 10.770 10.514 1.00 0.00 S ATOM 0 H CYS A 17 32.416 14.012 12.933 1.00 0.00 H new ATOM 0 HA CYS A 17 30.844 13.622 10.624 1.00 0.00 H new ATOM 0 HB2 CYS A 17 32.891 12.342 11.500 1.00 0.00 H new ATOM 0 HB3 CYS A 17 31.867 11.606 12.717 1.00 0.00 H new ATOM 263 N ILE A 18 28.538 13.079 11.216 1.00 0.00 N ATOM 264 CA ILE A 18 27.135 12.686 11.538 1.00 0.00 C ATOM 265 C ILE A 18 26.358 12.455 10.239 1.00 0.00 C ATOM 266 O ILE A 18 26.845 12.723 9.159 1.00 0.00 O ATOM 267 CB ILE A 18 26.544 13.867 12.313 1.00 0.00 C ATOM 268 CG1 ILE A 18 27.275 14.026 13.650 1.00 0.00 C ATOM 269 CG2 ILE A 18 25.060 13.613 12.578 1.00 0.00 C ATOM 270 CD1 ILE A 18 26.674 15.202 14.423 1.00 0.00 C ATOM 0 H ILE A 18 28.657 13.566 10.328 1.00 0.00 H new ATOM 0 HA ILE A 18 27.086 11.765 12.119 1.00 0.00 H new ATOM 0 HB ILE A 18 26.661 14.777 11.724 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.189 13.110 14.235 1.00 0.00 H new ATOM 0 HG13 ILE A 18 28.338 14.195 13.478 1.00 0.00 H new ATOM 0 HG21 ILE A 18 24.640 14.454 13.130 1.00 0.00 H new ATOM 0 HG22 ILE A 18 24.535 13.503 11.629 1.00 0.00 H new ATOM 0 HG23 ILE A 18 24.946 12.701 13.164 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.194 15.316 15.374 1.00 0.00 H new ATOM 0 HD12 ILE A 18 26.783 16.115 13.838 1.00 0.00 H new ATOM 0 HD13 ILE A 18 25.616 15.014 14.608 1.00 0.00 H new ATOM 282 N GLY A 19 25.156 11.964 10.334 1.00 0.00 N ATOM 283 CA GLY A 19 24.352 11.720 9.101 1.00 0.00 C ATOM 284 C GLY A 19 24.563 10.280 8.622 1.00 0.00 C ATOM 285 O GLY A 19 25.013 9.428 9.362 1.00 0.00 O ATOM 0 H GLY A 19 24.694 11.720 11.210 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.295 11.895 9.304 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.646 12.420 8.319 1.00 0.00 H new ATOM 289 N LEU A 20 24.235 10.005 7.388 1.00 0.00 N ATOM 290 CA LEU A 20 24.410 8.623 6.851 1.00 0.00 C ATOM 291 C LEU A 20 25.846 8.142 7.069 1.00 0.00 C ATOM 292 O LEU A 20 26.127 6.960 7.041 1.00 0.00 O ATOM 293 CB LEU A 20 24.113 8.743 5.357 1.00 0.00 C ATOM 294 CG LEU A 20 22.631 9.062 5.153 1.00 0.00 C ATOM 295 CD1 LEU A 20 22.410 9.556 3.722 1.00 0.00 C ATOM 296 CD2 LEU A 20 21.801 7.799 5.390 1.00 0.00 C ATOM 0 H LEU A 20 23.852 10.680 6.726 1.00 0.00 H new ATOM 0 HA LEU A 20 23.757 7.904 7.346 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.728 9.527 4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.369 7.813 4.849 1.00 0.00 H new ATOM 0 HG LEU A 20 22.324 9.836 5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.354 9.784 3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.002 10.455 3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.716 8.782 3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.745 8.025 5.245 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.107 7.025 4.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.960 7.445 6.409 1.00 0.00 H new ATOM 308 N PHE A 21 26.757 9.049 7.279 1.00 0.00 N ATOM 309 CA PHE A 21 28.177 8.648 7.490 1.00 0.00 C ATOM 310 C PHE A 21 28.365 8.073 8.897 1.00 0.00 C ATOM 311 O PHE A 21 27.738 8.504 9.844 1.00 0.00 O ATOM 312 CB PHE A 21 28.978 9.941 7.329 1.00 0.00 C ATOM 313 CG PHE A 21 28.774 10.493 5.937 1.00 0.00 C ATOM 314 CD1 PHE A 21 27.688 11.337 5.670 1.00 0.00 C ATOM 315 CD2 PHE A 21 29.671 10.161 4.914 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.501 11.849 4.379 1.00 0.00 C ATOM 317 CE2 PHE A 21 29.483 10.674 3.625 1.00 0.00 C ATOM 318 CZ PHE A 21 28.398 11.518 3.357 1.00 0.00 C ATOM 0 H PHE A 21 26.580 10.053 7.314 1.00 0.00 H new ATOM 0 HA PHE A 21 28.497 7.877 6.789 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.660 10.673 8.072 1.00 0.00 H new ATOM 0 HB3 PHE A 21 30.037 9.749 7.504 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.996 11.593 6.458 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.507 9.509 5.119 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.664 12.500 4.173 1.00 0.00 H new ATOM 0 HE2 PHE A 21 30.175 10.419 2.836 1.00 0.00 H new ATOM 0 HZ PHE A 21 28.254 11.913 2.362 1.00 0.00 H new ATOM 328 N HIS A 22 29.229 7.105 9.041 1.00 0.00 N ATOM 329 CA HIS A 22 29.462 6.505 10.387 1.00 0.00 C ATOM 330 C HIS A 22 30.937 6.646 10.774 1.00 0.00 C ATOM 331 O HIS A 22 31.743 7.132 10.007 1.00 0.00 O ATOM 332 CB HIS A 22 29.086 5.030 10.239 1.00 0.00 C ATOM 333 CG HIS A 22 29.822 4.437 9.068 1.00 0.00 C ATOM 334 ND1 HIS A 22 29.375 4.580 7.763 1.00 0.00 N ATOM 335 CD2 HIS A 22 30.975 3.695 8.989 1.00 0.00 C ATOM 336 CE1 HIS A 22 30.246 3.937 6.963 1.00 0.00 C ATOM 337 NE2 HIS A 22 31.241 3.380 7.660 1.00 0.00 N ATOM 0 H HIS A 22 29.784 6.703 8.285 1.00 0.00 H new ATOM 0 HA HIS A 22 28.877 6.995 11.165 1.00 0.00 H new ATOM 0 HB2 HIS A 22 29.335 4.487 11.151 1.00 0.00 H new ATOM 0 HB3 HIS A 22 28.010 4.931 10.093 1.00 0.00 H new ATOM 0 HD2 HIS A 22 31.583 3.400 9.831 1.00 0.00 H new ATOM 0 HE1 HIS A 22 30.152 3.878 5.889 1.00 0.00 H new ATOM 0 HE2 HIS A 22 32.026 2.840 7.296 1.00 0.00 H new ATOM 345 N LYS A 23 31.297 6.227 11.956 1.00 0.00 N ATOM 346 CA LYS A 23 32.722 6.343 12.378 1.00 0.00 C ATOM 347 C LYS A 23 33.415 4.980 12.302 1.00 0.00 C ATOM 348 O LYS A 23 33.139 4.088 13.079 1.00 0.00 O ATOM 349 CB LYS A 23 32.677 6.840 13.824 1.00 0.00 C ATOM 350 CG LYS A 23 34.103 6.929 14.372 1.00 0.00 C ATOM 351 CD LYS A 23 34.064 7.332 15.848 1.00 0.00 C ATOM 352 CE LYS A 23 35.489 7.372 16.402 1.00 0.00 C ATOM 353 NZ LYS A 23 35.333 7.760 17.833 1.00 0.00 N ATOM 0 H LYS A 23 30.670 5.811 12.645 1.00 0.00 H new ATOM 0 HA LYS A 23 33.283 7.020 11.733 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.196 7.817 13.870 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.082 6.162 14.435 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.606 5.969 14.260 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.678 7.658 13.801 1.00 0.00 H new ATOM 0 HD2 LYS A 23 33.592 8.308 15.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.462 6.622 16.414 1.00 0.00 H new ATOM 0 HE2 LYS A 23 35.977 6.402 16.307 1.00 0.00 H new ATOM 0 HE3 LYS A 23 36.103 8.093 15.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 36.269 7.809 18.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.871 8.690 17.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 34.750 7.052 18.323 1.00 0.00 H new ATOM 367 N ILE A 24 34.324 4.820 11.381 1.00 0.00 N ATOM 368 CA ILE A 24 35.047 3.520 11.262 1.00 0.00 C ATOM 369 C ILE A 24 36.275 3.547 12.170 1.00 0.00 C ATOM 370 O ILE A 24 36.661 2.551 12.750 1.00 0.00 O ATOM 371 CB ILE A 24 35.470 3.421 9.793 1.00 0.00 C ATOM 372 CG1 ILE A 24 34.331 3.900 8.891 1.00 0.00 C ATOM 373 CG2 ILE A 24 35.806 1.967 9.456 1.00 0.00 C ATOM 374 CD1 ILE A 24 34.744 3.743 7.427 1.00 0.00 C ATOM 0 H ILE A 24 34.599 5.533 10.705 1.00 0.00 H new ATOM 0 HA ILE A 24 34.432 2.669 11.556 1.00 0.00 H new ATOM 0 HB ILE A 24 36.347 4.048 9.630 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.428 3.323 9.090 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.097 4.943 9.105 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.107 1.896 8.411 1.00 0.00 H new ATOM 0 HG22 ILE A 24 36.622 1.625 10.093 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.929 1.342 9.624 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.934 4.084 6.782 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.636 4.339 7.235 1.00 0.00 H new ATOM 0 HD13 ILE A 24 34.957 2.694 7.219 1.00 0.00 H new ATOM 386 N GLY A 25 36.885 4.692 12.296 1.00 0.00 N ATOM 387 CA GLY A 25 38.086 4.813 13.166 1.00 0.00 C ATOM 388 C GLY A 25 38.415 6.293 13.365 1.00 0.00 C ATOM 389 O GLY A 25 37.595 7.156 13.121 1.00 0.00 O ATOM 0 H GLY A 25 36.601 5.554 11.831 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.902 4.336 14.129 1.00 0.00 H new ATOM 0 HA3 GLY A 25 38.932 4.298 12.712 1.00 0.00 H new ATOM 393 N THR A 26 39.602 6.600 13.809 1.00 0.00 N ATOM 394 CA THR A 26 39.963 8.031 14.022 1.00 0.00 C ATOM 395 C THR A 26 40.670 8.598 12.788 1.00 0.00 C ATOM 396 O THR A 26 41.104 7.870 11.916 1.00 0.00 O ATOM 397 CB THR A 26 40.906 8.030 15.225 1.00 0.00 C ATOM 398 OG1 THR A 26 40.373 7.191 16.241 1.00 0.00 O ATOM 399 CG2 THR A 26 41.051 9.455 15.759 1.00 0.00 C ATOM 0 H THR A 26 40.335 5.927 14.033 1.00 0.00 H new ATOM 0 HA THR A 26 39.083 8.651 14.192 1.00 0.00 H new ATOM 0 HB THR A 26 41.884 7.656 14.923 1.00 0.00 H new ATOM 0 HG1 THR A 26 40.977 7.188 17.013 1.00 0.00 H new ATOM 0 HG21 THR A 26 41.723 9.455 16.617 1.00 0.00 H new ATOM 0 HG22 THR A 26 41.459 10.096 14.978 1.00 0.00 H new ATOM 0 HG23 THR A 26 40.074 9.831 16.063 1.00 0.00 H new ATOM 407 N CYS A 27 40.788 9.897 12.711 1.00 0.00 N ATOM 408 CA CYS A 27 41.465 10.525 11.539 1.00 0.00 C ATOM 409 C CYS A 27 42.634 11.387 12.006 1.00 0.00 C ATOM 410 O CYS A 27 43.160 11.217 13.088 1.00 0.00 O ATOM 411 CB CYS A 27 40.397 11.397 10.878 1.00 0.00 C ATOM 412 SG CYS A 27 40.656 11.427 9.086 1.00 0.00 S ATOM 0 H CYS A 27 40.443 10.553 13.412 1.00 0.00 H new ATOM 0 HA CYS A 27 41.867 9.781 10.852 1.00 0.00 H new ATOM 0 HB2 CYS A 27 39.404 11.008 11.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 40.442 12.410 11.279 1.00 0.00 H new ATOM 417 N ASN A 28 43.039 12.310 11.190 1.00 0.00 N ATOM 418 CA ASN A 28 44.178 13.198 11.562 1.00 0.00 C ATOM 419 C ASN A 28 43.754 14.190 12.651 1.00 0.00 C ATOM 420 O ASN A 28 42.602 14.564 12.751 1.00 0.00 O ATOM 421 CB ASN A 28 44.532 13.940 10.275 1.00 0.00 C ATOM 422 CG ASN A 28 43.343 14.796 9.837 1.00 0.00 C ATOM 423 OD1 ASN A 28 42.234 14.598 10.293 1.00 0.00 O ATOM 424 ND2 ASN A 28 43.528 15.749 8.964 1.00 0.00 N ATOM 0 H ASN A 28 42.631 12.493 10.273 1.00 0.00 H new ATOM 0 HA ASN A 28 45.023 12.636 11.961 1.00 0.00 H new ATOM 0 HB2 ASN A 28 45.408 14.569 10.434 1.00 0.00 H new ATOM 0 HB3 ASN A 28 44.790 13.228 9.491 1.00 0.00 H new ATOM 0 HD21 ASN A 28 42.742 16.327 8.665 1.00 0.00 H new ATOM 0 HD22 ASN A 28 44.458 15.916 8.581 1.00 0.00 H new ATOM 431 N PHE A 29 44.682 14.619 13.461 1.00 0.00 N ATOM 432 CA PHE A 29 44.349 15.591 14.543 1.00 0.00 C ATOM 433 C PHE A 29 43.108 15.133 15.324 1.00 0.00 C ATOM 434 O PHE A 29 43.069 14.039 15.851 1.00 0.00 O ATOM 435 CB PHE A 29 44.091 16.913 13.817 1.00 0.00 C ATOM 436 CG PHE A 29 44.183 18.055 14.801 1.00 0.00 C ATOM 437 CD1 PHE A 29 45.314 18.194 15.613 1.00 0.00 C ATOM 438 CD2 PHE A 29 43.134 18.979 14.899 1.00 0.00 C ATOM 439 CE1 PHE A 29 45.398 19.255 16.522 1.00 0.00 C ATOM 440 CE2 PHE A 29 43.218 20.039 15.808 1.00 0.00 C ATOM 441 CZ PHE A 29 44.349 20.178 16.620 1.00 0.00 C ATOM 0 H PHE A 29 45.662 14.337 13.421 1.00 0.00 H new ATOM 0 HA PHE A 29 45.149 15.682 15.277 1.00 0.00 H new ATOM 0 HB2 PHE A 29 44.819 17.049 13.017 1.00 0.00 H new ATOM 0 HB3 PHE A 29 43.105 16.898 13.352 1.00 0.00 H new ATOM 0 HD1 PHE A 29 46.123 17.482 15.538 1.00 0.00 H new ATOM 0 HD2 PHE A 29 42.261 18.873 14.273 1.00 0.00 H new ATOM 0 HE1 PHE A 29 46.272 19.362 17.148 1.00 0.00 H new ATOM 0 HE2 PHE A 29 42.409 20.751 15.883 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.413 20.996 17.322 1.00 0.00 H new ATOM 451 N ARG A 30 42.099 15.963 15.422 1.00 0.00 N ATOM 452 CA ARG A 30 40.882 15.567 16.190 1.00 0.00 C ATOM 453 C ARG A 30 39.725 15.211 15.250 1.00 0.00 C ATOM 454 O ARG A 30 38.587 15.116 15.663 1.00 0.00 O ATOM 455 CB ARG A 30 40.531 16.802 17.019 1.00 0.00 C ATOM 456 CG ARG A 30 41.684 17.119 17.973 1.00 0.00 C ATOM 457 CD ARG A 30 41.278 18.262 18.908 1.00 0.00 C ATOM 458 NE ARG A 30 42.476 18.497 19.764 1.00 0.00 N ATOM 459 CZ ARG A 30 42.354 19.123 20.903 1.00 0.00 C ATOM 460 NH1 ARG A 30 42.176 18.447 22.006 1.00 0.00 N ATOM 461 NH2 ARG A 30 42.411 20.427 20.941 1.00 0.00 N ATOM 0 H ARG A 30 42.067 16.893 15.005 1.00 0.00 H new ATOM 0 HA ARG A 30 41.060 14.684 16.804 1.00 0.00 H new ATOM 0 HB2 ARG A 30 40.343 17.652 16.363 1.00 0.00 H new ATOM 0 HB3 ARG A 30 39.615 16.626 17.584 1.00 0.00 H new ATOM 0 HG2 ARG A 30 41.942 16.234 18.555 1.00 0.00 H new ATOM 0 HG3 ARG A 30 42.572 17.398 17.406 1.00 0.00 H new ATOM 0 HD2 ARG A 30 41.012 19.157 18.346 1.00 0.00 H new ATOM 0 HD3 ARG A 30 40.409 17.992 19.509 1.00 0.00 H new ATOM 0 HE ARG A 30 43.392 18.168 19.459 1.00 0.00 H new ATOM 0 HH11 ARG A 30 42.132 17.428 21.978 1.00 0.00 H new ATOM 0 HH12 ARG A 30 42.081 18.938 22.895 1.00 0.00 H new ATOM 0 HH21 ARG A 30 42.551 20.957 20.081 1.00 0.00 H new ATOM 0 HH22 ARG A 30 42.316 20.916 21.831 1.00 0.00 H new ATOM 475 N PHE A 31 40.002 15.011 13.991 1.00 0.00 N ATOM 476 CA PHE A 31 38.907 14.661 13.039 1.00 0.00 C ATOM 477 C PHE A 31 38.632 13.153 13.080 1.00 0.00 C ATOM 478 O PHE A 31 39.535 12.352 13.217 1.00 0.00 O ATOM 479 CB PHE A 31 39.428 15.083 11.666 1.00 0.00 C ATOM 480 CG PHE A 31 39.496 16.591 11.601 1.00 0.00 C ATOM 481 CD1 PHE A 31 40.549 17.274 12.222 1.00 0.00 C ATOM 482 CD2 PHE A 31 38.504 17.307 10.918 1.00 0.00 C ATOM 483 CE1 PHE A 31 40.611 18.672 12.159 1.00 0.00 C ATOM 484 CE2 PHE A 31 38.567 18.705 10.856 1.00 0.00 C ATOM 485 CZ PHE A 31 39.621 19.387 11.476 1.00 0.00 C ATOM 0 H PHE A 31 40.934 15.074 13.581 1.00 0.00 H new ATOM 0 HA PHE A 31 37.968 15.157 13.284 1.00 0.00 H new ATOM 0 HB2 PHE A 31 40.415 14.655 11.491 1.00 0.00 H new ATOM 0 HB3 PHE A 31 38.772 14.703 10.883 1.00 0.00 H new ATOM 0 HD1 PHE A 31 41.313 16.723 12.750 1.00 0.00 H new ATOM 0 HD2 PHE A 31 37.691 16.781 10.439 1.00 0.00 H new ATOM 0 HE1 PHE A 31 41.423 19.198 12.638 1.00 0.00 H new ATOM 0 HE2 PHE A 31 37.802 19.257 10.330 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.670 20.465 11.427 1.00 0.00 H new ATOM 495 N LYS A 32 37.390 12.763 12.972 1.00 0.00 N ATOM 496 CA LYS A 32 37.057 11.308 13.014 1.00 0.00 C ATOM 497 C LYS A 32 37.082 10.708 11.607 1.00 0.00 C ATOM 498 O LYS A 32 36.964 11.405 10.619 1.00 0.00 O ATOM 499 CB LYS A 32 35.643 11.239 13.593 1.00 0.00 C ATOM 500 CG LYS A 32 35.628 11.865 14.988 1.00 0.00 C ATOM 501 CD LYS A 32 36.445 10.999 15.947 1.00 0.00 C ATOM 502 CE LYS A 32 36.386 11.601 17.351 1.00 0.00 C ATOM 503 NZ LYS A 32 37.146 10.648 18.210 1.00 0.00 N ATOM 0 H LYS A 32 36.592 13.388 12.857 1.00 0.00 H new ATOM 0 HA LYS A 32 37.775 10.745 13.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.946 11.764 12.940 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.311 10.202 13.645 1.00 0.00 H new ATOM 0 HG2 LYS A 32 36.042 12.873 14.950 1.00 0.00 H new ATOM 0 HG3 LYS A 32 34.603 11.955 15.347 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.054 9.982 15.959 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.479 10.939 15.608 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.832 12.595 17.374 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.356 11.706 17.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 36.794 10.705 19.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 37.018 9.680 17.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.156 10.893 18.191 1.00 0.00 H new ATOM 517 N CYS A 33 37.227 9.413 11.511 1.00 0.00 N ATOM 518 CA CYS A 33 37.251 8.760 10.171 1.00 0.00 C ATOM 519 C CYS A 33 35.831 8.376 9.751 1.00 0.00 C ATOM 520 O CYS A 33 35.085 7.792 10.513 1.00 0.00 O ATOM 521 CB CYS A 33 38.112 7.510 10.354 1.00 0.00 C ATOM 522 SG CYS A 33 38.531 6.822 8.733 1.00 0.00 S ATOM 0 H CYS A 33 37.330 8.779 12.304 1.00 0.00 H new ATOM 0 HA CYS A 33 37.648 9.416 9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.021 7.759 10.901 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.575 6.770 10.947 1.00 0.00 H new ATOM 527 N CYS A 34 35.446 8.704 8.549 1.00 0.00 N ATOM 528 CA CYS A 34 34.070 8.358 8.092 1.00 0.00 C ATOM 529 C CYS A 34 34.051 8.119 6.580 1.00 0.00 C ATOM 530 O CYS A 34 34.647 8.852 5.816 1.00 0.00 O ATOM 531 CB CYS A 34 33.218 9.572 8.459 1.00 0.00 C ATOM 532 SG CYS A 34 32.987 9.619 10.254 1.00 0.00 S ATOM 0 H CYS A 34 36.022 9.195 7.865 1.00 0.00 H new ATOM 0 HA CYS A 34 33.699 7.444 8.555 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.703 10.487 8.119 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.252 9.518 7.958 1.00 0.00 H new ATOM 537 N LYS A 35 33.364 7.098 6.147 1.00 0.00 N ATOM 538 CA LYS A 35 33.299 6.805 4.686 1.00 0.00 C ATOM 539 C LYS A 35 31.839 6.709 4.235 1.00 0.00 C ATOM 540 O LYS A 35 30.950 6.466 5.028 1.00 0.00 O ATOM 541 CB LYS A 35 34.003 5.459 4.520 1.00 0.00 C ATOM 542 CG LYS A 35 35.485 5.614 4.871 1.00 0.00 C ATOM 543 CD LYS A 35 36.208 4.287 4.629 1.00 0.00 C ATOM 544 CE LYS A 35 36.262 4.001 3.127 1.00 0.00 C ATOM 545 NZ LYS A 35 37.086 2.766 3.004 1.00 0.00 N ATOM 0 H LYS A 35 32.844 6.453 6.742 1.00 0.00 H new ATOM 0 HA LYS A 35 33.768 7.584 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 35 33.541 4.712 5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 35 33.896 5.104 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 35 35.933 6.401 4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 35.593 5.915 5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 35 37.217 4.331 5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 35 35.690 3.479 5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 35 35.263 3.853 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 35 36.710 4.832 2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 37.170 2.503 2.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 38.033 2.940 3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 36.631 1.991 3.527 1.00 0.00 H new ATOM 559 N PHE A 36 31.584 6.900 2.971 1.00 0.00 N ATOM 560 CA PHE A 36 30.181 6.822 2.475 1.00 0.00 C ATOM 561 C PHE A 36 29.889 5.423 1.926 1.00 0.00 C ATOM 562 O PHE A 36 30.655 4.874 1.159 1.00 0.00 O ATOM 563 CB PHE A 36 30.097 7.863 1.360 1.00 0.00 C ATOM 564 CG PHE A 36 28.664 7.987 0.901 1.00 0.00 C ATOM 565 CD1 PHE A 36 27.696 8.515 1.762 1.00 0.00 C ATOM 566 CD2 PHE A 36 28.306 7.573 -0.388 1.00 0.00 C ATOM 567 CE1 PHE A 36 26.367 8.629 1.336 1.00 0.00 C ATOM 568 CE2 PHE A 36 26.977 7.688 -0.814 1.00 0.00 C ATOM 569 CZ PHE A 36 26.007 8.215 0.047 1.00 0.00 C ATOM 0 H PHE A 36 32.286 7.107 2.260 1.00 0.00 H new ATOM 0 HA PHE A 36 29.454 7.010 3.265 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.461 8.826 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 36 30.734 7.571 0.525 1.00 0.00 H new ATOM 0 HD1 PHE A 36 27.974 8.835 2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 36 29.054 7.166 -1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 36 25.620 9.036 2.001 1.00 0.00 H new ATOM 0 HE2 PHE A 36 26.700 7.370 -1.808 1.00 0.00 H new ATOM 0 HZ PHE A 36 24.982 8.302 -0.282 1.00 0.00 H new ATOM 579 N GLN A 37 28.785 4.843 2.311 1.00 0.00 N ATOM 580 CA GLN A 37 28.443 3.480 1.810 1.00 0.00 C ATOM 581 C GLN A 37 26.926 3.337 1.659 1.00 0.00 C ATOM 582 O GLN A 37 26.226 3.630 2.615 1.00 0.00 O ATOM 583 CB GLN A 37 28.969 2.520 2.877 1.00 0.00 C ATOM 584 CG GLN A 37 28.797 1.078 2.395 1.00 0.00 C ATOM 585 CD GLN A 37 29.346 0.118 3.454 1.00 0.00 C ATOM 586 OE1 GLN A 37 30.299 0.433 4.139 1.00 0.00 O ATOM 587 NE2 GLN A 37 28.781 -1.047 3.619 1.00 0.00 N ATOM 588 OXT GLN A 37 26.493 2.938 0.591 1.00 0.00 O ATOM 0 H GLN A 37 28.105 5.253 2.951 1.00 0.00 H new ATOM 0 HA GLN A 37 28.880 3.279 0.832 1.00 0.00 H new ATOM 0 HB2 GLN A 37 30.020 2.724 3.079 1.00 0.00 H new ATOM 0 HB3 GLN A 37 28.430 2.669 3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 37 27.744 0.868 2.210 1.00 0.00 H new ATOM 0 HG3 GLN A 37 29.322 0.934 1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 37 27.981 -1.312 3.044 1.00 0.00 H new ATOM 0 HE22 GLN A 37 29.139 -1.693 4.323 1.00 0.00 H new TER 597 GLN A 37