USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 117 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 ASN : amide:sc= -2.73! X(o=-2.6!,f=-2.5) USER MOD Set 1.2: A 70 THR OG1 : rot 124:sc= 0.118 USER MOD Single : A 57 SER OG : rot 80:sc= 1.17 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN :FLIP amide:sc= -2.35 F(o=-5.2!,f=-2.4) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 ASN : amide:sc= -0.636 K(o=-0.64,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.647 -1.583 4.724 1.00 0.00 N ATOM 2 CA SER A 57 -11.253 -0.207 5.127 1.00 0.00 C ATOM 3 C SER A 57 -11.362 0.763 3.960 1.00 0.00 C ATOM 4 O SER A 57 -11.820 0.404 2.876 1.00 0.00 O ATOM 5 CB SER A 57 -9.809 -0.232 5.635 1.00 0.00 C ATOM 6 OG SER A 57 -9.305 -1.555 5.697 1.00 0.00 O ATOM 0 HA SER A 57 -11.928 0.131 5.913 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.180 0.368 4.977 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.762 0.224 6.624 1.00 0.00 H new ATOM 0 HG SER A 57 -9.025 -1.841 4.802 1.00 0.00 H new ATOM 11 N ASP A 58 -10.916 1.990 4.192 1.00 0.00 N ATOM 12 CA ASP A 58 -10.935 3.017 3.164 1.00 0.00 C ATOM 13 C ASP A 58 -9.999 2.629 2.024 1.00 0.00 C ATOM 14 O ASP A 58 -9.110 1.798 2.201 1.00 0.00 O ATOM 15 CB ASP A 58 -10.524 4.371 3.751 1.00 0.00 C ATOM 16 CG ASP A 58 -11.540 5.457 3.458 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.734 5.251 3.757 1.00 0.00 O ATOM 18 OD2 ASP A 58 -11.138 6.517 2.929 1.00 0.00 O ATOM 0 H ASP A 58 -10.536 2.297 5.087 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.949 3.105 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.400 4.274 4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.556 4.663 3.343 1.00 0.00 H new ATOM 22 N PRO A 59 -10.188 3.221 0.835 1.00 0.00 N ATOM 23 CA PRO A 59 -9.355 2.928 -0.341 1.00 0.00 C ATOM 24 C PRO A 59 -7.856 2.970 -0.061 1.00 0.00 C ATOM 25 O PRO A 59 -7.047 2.558 -0.890 1.00 0.00 O ATOM 26 CB PRO A 59 -9.737 4.037 -1.316 1.00 0.00 C ATOM 27 CG PRO A 59 -11.138 4.385 -0.957 1.00 0.00 C ATOM 28 CD PRO A 59 -11.232 4.221 0.535 1.00 0.00 C ATOM 0 HA PRO A 59 -9.531 1.916 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.076 4.898 -1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.665 3.699 -2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.375 5.407 -1.254 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.846 3.732 -1.467 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.049 5.161 1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.220 3.875 0.840 1.00 0.00 H new ATOM 33 N LEU A 60 -7.501 3.469 1.105 1.00 0.00 N ATOM 34 CA LEU A 60 -6.103 3.574 1.507 1.00 0.00 C ATOM 35 C LEU A 60 -5.524 2.201 1.839 1.00 0.00 C ATOM 36 O LEU A 60 -4.428 1.854 1.395 1.00 0.00 O ATOM 37 CB LEU A 60 -5.968 4.503 2.714 1.00 0.00 C ATOM 38 CG LEU A 60 -6.783 4.094 3.941 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.970 3.178 4.842 1.00 0.00 C ATOM 40 CD2 LEU A 60 -7.246 5.325 4.707 1.00 0.00 C ATOM 0 H LEU A 60 -8.164 3.812 1.800 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.541 3.990 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.917 4.556 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.269 5.507 2.415 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.663 3.548 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.567 2.898 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.689 2.281 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.071 3.698 5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.825 5.016 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.378 5.898 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.867 5.944 4.060 1.00 0.00 H new ATOM 51 N GLU A 61 -6.265 1.426 2.622 1.00 0.00 N ATOM 52 CA GLU A 61 -5.823 0.093 3.015 1.00 0.00 C ATOM 53 C GLU A 61 -5.655 -0.806 1.798 1.00 0.00 C ATOM 54 O GLU A 61 -4.652 -1.511 1.663 1.00 0.00 O ATOM 55 CB GLU A 61 -6.819 -0.530 3.994 1.00 0.00 C ATOM 56 CG GLU A 61 -6.213 -1.616 4.870 1.00 0.00 C ATOM 57 CD GLU A 61 -6.763 -2.994 4.556 1.00 0.00 C ATOM 58 OE1 GLU A 61 -7.929 -3.082 4.117 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.029 -3.986 4.751 1.00 0.00 O ATOM 0 H GLU A 61 -7.174 1.697 2.997 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.855 0.189 3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.228 0.254 4.632 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.653 -0.951 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.131 -1.622 4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.405 -1.382 5.917 1.00 0.00 H new ATOM 64 N GLU A 62 -6.640 -0.778 0.911 1.00 0.00 N ATOM 65 CA GLU A 62 -6.599 -1.590 -0.297 1.00 0.00 C ATOM 66 C GLU A 62 -5.365 -1.268 -1.121 1.00 0.00 C ATOM 67 O GLU A 62 -4.838 -2.128 -1.827 1.00 0.00 O ATOM 68 CB GLU A 62 -7.844 -1.369 -1.150 1.00 0.00 C ATOM 69 CG GLU A 62 -9.089 -2.043 -0.602 1.00 0.00 C ATOM 70 CD GLU A 62 -10.315 -1.784 -1.456 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.221 -1.942 -2.691 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.369 -1.423 -0.890 1.00 0.00 O ATOM 0 H GLU A 62 -7.477 -0.202 1.005 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.563 -2.634 0.014 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.029 -0.298 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.654 -1.741 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.917 -3.117 -0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.275 -1.687 0.411 1.00 0.00 H new ATOM 77 N TYR A 63 -4.903 -0.026 -1.035 1.00 0.00 N ATOM 78 CA TYR A 63 -3.729 0.377 -1.788 1.00 0.00 C ATOM 79 C TYR A 63 -2.523 -0.417 -1.347 1.00 0.00 C ATOM 80 O TYR A 63 -1.937 -1.155 -2.135 1.00 0.00 O ATOM 81 CB TYR A 63 -3.424 1.856 -1.603 1.00 0.00 C ATOM 82 CG TYR A 63 -3.762 2.695 -2.809 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.048 2.712 -3.329 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.789 3.462 -3.431 1.00 0.00 C ATOM 85 CE1 TYR A 63 -5.356 3.476 -4.437 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.087 4.229 -4.537 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.372 4.233 -5.039 1.00 0.00 C ATOM 88 OH TYR A 63 -4.674 4.995 -6.144 1.00 0.00 O ATOM 0 H TYR A 63 -5.318 0.707 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.944 0.187 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.981 2.229 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.365 1.975 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.819 2.119 -2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.781 3.459 -3.043 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.362 3.481 -4.830 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.318 4.824 -5.008 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.870 5.468 -6.445 1.00 0.00 H new ATOM 97 N CYS A 64 -2.148 -0.279 -0.083 1.00 0.00 N ATOM 98 CA CYS A 64 -1.001 -1.010 0.408 1.00 0.00 C ATOM 99 C CYS A 64 -1.160 -2.503 0.124 1.00 0.00 C ATOM 100 O CYS A 64 -0.197 -3.261 0.153 1.00 0.00 O ATOM 101 CB CYS A 64 -0.691 -0.730 1.884 1.00 0.00 C ATOM 102 SG CYS A 64 1.103 -0.730 2.265 1.00 0.00 S ATOM 0 H CYS A 64 -2.611 0.318 0.602 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.130 -0.648 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.113 0.237 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.186 -1.481 2.500 1.00 0.00 H new ATOM 106 N LYS A 65 -2.379 -2.929 -0.168 1.00 0.00 N ATOM 107 CA LYS A 65 -2.619 -4.316 -0.500 1.00 0.00 C ATOM 108 C LYS A 65 -2.326 -4.540 -1.993 1.00 0.00 C ATOM 109 O LYS A 65 -1.779 -5.572 -2.380 1.00 0.00 O ATOM 110 CB LYS A 65 -4.065 -4.702 -0.175 1.00 0.00 C ATOM 111 CG LYS A 65 -4.465 -6.080 -0.683 1.00 0.00 C ATOM 112 CD LYS A 65 -5.152 -5.999 -2.037 1.00 0.00 C ATOM 113 CE LYS A 65 -6.415 -5.154 -1.977 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.561 -5.818 -2.655 1.00 0.00 N ATOM 0 H LYS A 65 -3.209 -2.336 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.958 -4.947 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -4.205 -4.669 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.735 -3.958 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -3.580 -6.711 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.132 -6.554 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -4.465 -5.575 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.402 -7.003 -2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.672 -4.960 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.227 -4.187 -2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.402 -5.209 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.326 -5.981 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.757 -6.729 -2.193 1.00 0.00 H new ATOM 124 N ASP A 66 -2.727 -3.570 -2.830 1.00 0.00 N ATOM 125 CA ASP A 66 -2.544 -3.664 -4.282 1.00 0.00 C ATOM 126 C ASP A 66 -1.343 -2.871 -4.846 1.00 0.00 C ATOM 127 O ASP A 66 -1.136 -2.879 -6.059 1.00 0.00 O ATOM 128 CB ASP A 66 -3.817 -3.174 -4.967 1.00 0.00 C ATOM 129 CG ASP A 66 -4.954 -4.169 -4.860 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.694 -5.384 -4.984 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.107 -3.734 -4.652 1.00 0.00 O ATOM 0 H ASP A 66 -3.181 -2.710 -2.522 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.332 -4.713 -4.488 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.124 -2.228 -4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.607 -2.979 -6.019 1.00 0.00 H new ATOM 135 N ASN A 67 -0.592 -2.147 -4.012 1.00 0.00 N ATOM 136 CA ASN A 67 0.525 -1.328 -4.503 1.00 0.00 C ATOM 137 C ASN A 67 1.897 -1.992 -4.443 1.00 0.00 C ATOM 138 O ASN A 67 2.655 -1.780 -3.514 1.00 0.00 O ATOM 139 CB ASN A 67 0.531 -0.002 -3.760 1.00 0.00 C ATOM 140 CG ASN A 67 -0.557 0.911 -4.250 1.00 0.00 C ATOM 141 OD1 ASN A 67 -0.305 1.914 -4.920 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.777 0.560 -3.908 1.00 0.00 N ATOM 0 H ASN A 67 -0.733 -2.109 -3.002 1.00 0.00 H new ATOM 0 HA ASN A 67 0.348 -1.179 -5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.403 -0.182 -2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.499 0.483 -3.888 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.572 1.129 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.929 -0.281 -3.352 1.00 0.00 H new ATOM 148 N PRO A 68 2.261 -2.776 -5.464 1.00 0.00 N ATOM 149 CA PRO A 68 3.566 -3.429 -5.528 1.00 0.00 C ATOM 150 C PRO A 68 4.673 -2.509 -5.006 1.00 0.00 C ATOM 151 O PRO A 68 5.663 -2.964 -4.435 1.00 0.00 O ATOM 152 CB PRO A 68 3.766 -3.711 -7.022 1.00 0.00 C ATOM 153 CG PRO A 68 2.435 -3.504 -7.686 1.00 0.00 C ATOM 154 CD PRO A 68 1.446 -3.060 -6.636 1.00 0.00 C ATOM 0 HA PRO A 68 3.608 -4.329 -4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.516 -3.043 -7.444 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.122 -4.729 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.516 -2.754 -8.473 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.099 -4.427 -8.158 1.00 0.00 H new ATOM 0 HD2 PRO A 68 0.894 -2.177 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.711 -3.838 -6.429 1.00 0.00 H new ATOM 159 N GLU A 69 4.469 -1.205 -5.194 1.00 0.00 N ATOM 160 CA GLU A 69 5.420 -0.194 -4.732 1.00 0.00 C ATOM 161 C GLU A 69 4.928 0.446 -3.429 1.00 0.00 C ATOM 162 O GLU A 69 5.723 0.862 -2.587 1.00 0.00 O ATOM 163 CB GLU A 69 5.616 0.881 -5.805 1.00 0.00 C ATOM 164 CG GLU A 69 6.958 0.795 -6.513 1.00 0.00 C ATOM 165 CD GLU A 69 6.951 -0.202 -7.655 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.065 -1.081 -7.671 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.835 -0.103 -8.534 1.00 0.00 O ATOM 0 H GLU A 69 3.649 -0.823 -5.666 1.00 0.00 H new ATOM 0 HA GLU A 69 6.377 -0.680 -4.543 1.00 0.00 H new ATOM 0 HB2 GLU A 69 4.819 0.795 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.520 1.864 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.226 1.779 -6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.727 0.513 -5.794 1.00 0.00 H new ATOM 172 N THR A 70 3.608 0.497 -3.272 1.00 0.00 N ATOM 173 CA THR A 70 2.977 1.054 -2.071 1.00 0.00 C ATOM 174 C THR A 70 2.241 -0.035 -1.303 1.00 0.00 C ATOM 175 O THR A 70 1.676 0.215 -0.250 1.00 0.00 O ATOM 176 CB THR A 70 2.032 2.209 -2.421 1.00 0.00 C ATOM 177 OG1 THR A 70 2.165 2.575 -3.783 1.00 0.00 O ATOM 178 CG2 THR A 70 2.274 3.450 -1.590 1.00 0.00 C ATOM 0 H THR A 70 2.945 0.156 -3.968 1.00 0.00 H new ATOM 0 HA THR A 70 3.764 1.456 -1.433 1.00 0.00 H new ATOM 0 HB THR A 70 1.030 1.835 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 70 1.291 2.523 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.573 4.230 -1.887 1.00 0.00 H new ATOM 0 HG22 THR A 70 2.130 3.215 -0.535 1.00 0.00 H new ATOM 0 HG23 THR A 70 3.294 3.800 -1.748 1.00 0.00 H new ATOM 186 N ASN A 71 2.338 -1.263 -1.792 1.00 0.00 N ATOM 187 CA ASN A 71 1.782 -2.402 -1.088 1.00 0.00 C ATOM 188 C ASN A 71 2.869 -2.843 -0.151 1.00 0.00 C ATOM 189 O ASN A 71 2.656 -3.564 0.825 1.00 0.00 O ATOM 190 CB ASN A 71 1.367 -3.560 -2.021 1.00 0.00 C ATOM 191 CG ASN A 71 2.507 -4.511 -2.362 1.00 0.00 C ATOM 192 OD1 ASN A 71 3.677 -3.965 -2.665 1.00 0.00 O flip ATOM 193 ND2 ASN A 71 2.332 -5.730 -2.350 1.00 0.00 N flip ATOM 0 H ASN A 71 2.797 -1.493 -2.673 1.00 0.00 H new ATOM 0 HA ASN A 71 0.862 -2.119 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.563 -4.125 -1.549 1.00 0.00 H new ATOM 0 HB3 ASN A 71 0.964 -3.144 -2.944 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.417 -6.111 -2.112 1.00 0.00 H new ATOM 0 HD22 ASN A 71 3.103 -6.358 -2.578 1.00 0.00 H new ATOM 199 N GLU A 72 4.041 -2.306 -0.455 1.00 0.00 N ATOM 200 CA GLU A 72 5.224 -2.508 0.339 1.00 0.00 C ATOM 201 C GLU A 72 5.315 -1.330 1.272 1.00 0.00 C ATOM 202 O GLU A 72 6.236 -1.209 2.080 1.00 0.00 O ATOM 203 CB GLU A 72 6.473 -2.609 -0.541 1.00 0.00 C ATOM 204 CG GLU A 72 6.752 -1.352 -1.348 1.00 0.00 C ATOM 205 CD GLU A 72 8.224 -0.986 -1.366 1.00 0.00 C ATOM 206 OE1 GLU A 72 9.041 -1.832 -1.787 1.00 0.00 O ATOM 207 OE2 GLU A 72 8.560 0.146 -0.957 1.00 0.00 O ATOM 0 H GLU A 72 4.190 -1.712 -1.271 1.00 0.00 H new ATOM 0 HA GLU A 72 5.165 -3.445 0.893 1.00 0.00 H new ATOM 0 HB2 GLU A 72 7.335 -2.824 0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 72 6.359 -3.451 -1.224 1.00 0.00 H new ATOM 0 HG2 GLU A 72 6.405 -1.497 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 72 6.180 -0.523 -0.932 1.00 0.00 H new ATOM 212 N CYS A 73 4.354 -0.417 1.091 1.00 0.00 N ATOM 213 CA CYS A 73 4.319 0.802 1.844 1.00 0.00 C ATOM 214 C CYS A 73 4.432 0.523 3.332 1.00 0.00 C ATOM 215 O CYS A 73 4.952 1.332 4.102 1.00 0.00 O ATOM 216 CB CYS A 73 3.038 1.607 1.551 1.00 0.00 C ATOM 217 SG CYS A 73 1.575 1.226 2.607 1.00 0.00 S ATOM 0 H CYS A 73 3.593 -0.518 0.420 1.00 0.00 H new ATOM 0 HA CYS A 73 5.176 1.401 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 73 3.269 2.667 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 73 2.761 1.442 0.510 1.00 0.00 H new ATOM 221 N ARG A 74 3.938 -0.640 3.714 1.00 0.00 N ATOM 222 CA ARG A 74 3.968 -1.069 5.107 1.00 0.00 C ATOM 223 C ARG A 74 5.069 -2.101 5.337 1.00 0.00 C ATOM 224 O ARG A 74 5.564 -2.255 6.454 1.00 0.00 O ATOM 225 CB ARG A 74 2.611 -1.651 5.514 1.00 0.00 C ATOM 226 CG ARG A 74 2.524 -2.023 6.986 1.00 0.00 C ATOM 227 CD ARG A 74 2.984 -0.882 7.881 1.00 0.00 C ATOM 228 NE ARG A 74 2.256 -0.850 9.147 1.00 0.00 N ATOM 229 CZ ARG A 74 1.052 -0.301 9.297 1.00 0.00 C ATOM 230 NH1 ARG A 74 0.435 0.260 8.265 1.00 0.00 N ATOM 231 NH2 ARG A 74 0.461 -0.315 10.485 1.00 0.00 N ATOM 0 H ARG A 74 3.508 -1.311 3.077 1.00 0.00 H new ATOM 0 HA ARG A 74 4.180 -0.196 5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 74 1.831 -0.925 5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 74 2.410 -2.537 4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 74 1.497 -2.289 7.234 1.00 0.00 H new ATOM 0 HG3 ARG A 74 3.136 -2.904 7.176 1.00 0.00 H new ATOM 0 HD2 ARG A 74 4.051 -0.985 8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 74 2.846 0.065 7.360 1.00 0.00 H new ATOM 0 HE ARG A 74 2.696 -1.273 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 74 0.883 0.273 7.349 1.00 0.00 H new ATOM 0 HH12 ARG A 74 -0.487 0.678 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 74 0.929 -0.746 11.282 1.00 0.00 H new ATOM 0 HH22 ARG A 74 -0.461 0.105 10.601 1.00 0.00 H new ATOM 242 N THR A 75 5.447 -2.805 4.275 1.00 0.00 N ATOM 243 CA THR A 75 6.490 -3.823 4.365 1.00 0.00 C ATOM 244 C THR A 75 7.863 -3.183 4.541 1.00 0.00 C ATOM 245 O THR A 75 8.520 -3.371 5.567 1.00 0.00 O ATOM 246 CB THR A 75 6.483 -4.703 3.115 1.00 0.00 C ATOM 247 OG1 THR A 75 5.210 -5.296 2.924 1.00 0.00 O ATOM 248 CG2 THR A 75 7.506 -5.817 3.162 1.00 0.00 C ATOM 0 H THR A 75 5.048 -2.690 3.343 1.00 0.00 H new ATOM 0 HA THR A 75 6.283 -4.442 5.238 1.00 0.00 H new ATOM 0 HB THR A 75 6.734 -4.035 2.291 1.00 0.00 H new ATOM 0 HG1 THR A 75 5.226 -5.854 2.118 1.00 0.00 H new ATOM 0 HG21 THR A 75 7.448 -6.403 2.245 1.00 0.00 H new ATOM 0 HG22 THR A 75 8.504 -5.390 3.257 1.00 0.00 H new ATOM 0 HG23 THR A 75 7.304 -6.461 4.018 1.00 0.00 H new ATOM 256 N TYR A 76 8.294 -2.427 3.535 1.00 0.00 N ATOM 257 CA TYR A 76 9.591 -1.762 3.580 1.00 0.00 C ATOM 258 C TYR A 76 9.675 -0.814 4.772 1.00 0.00 C ATOM 259 O TYR A 76 8.763 -0.753 5.595 1.00 0.00 O ATOM 260 CB TYR A 76 9.837 -0.991 2.281 1.00 0.00 C ATOM 261 CG TYR A 76 11.285 -0.997 1.838 1.00 0.00 C ATOM 262 CD1 TYR A 76 11.940 -2.189 1.556 1.00 0.00 C ATOM 263 CD2 TYR A 76 11.994 0.191 1.702 1.00 0.00 C ATOM 264 CE1 TYR A 76 13.261 -2.199 1.153 1.00 0.00 C ATOM 265 CE2 TYR A 76 13.317 0.189 1.298 1.00 0.00 C ATOM 266 CZ TYR A 76 13.945 -1.007 1.024 1.00 0.00 C ATOM 267 OH TYR A 76 15.260 -1.014 0.623 1.00 0.00 O ATOM 0 H TYR A 76 7.764 -2.260 2.680 1.00 0.00 H new ATOM 0 HA TYR A 76 10.360 -2.526 3.692 1.00 0.00 H new ATOM 0 HB2 TYR A 76 9.222 -1.422 1.491 1.00 0.00 H new ATOM 0 HB3 TYR A 76 9.510 0.040 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 76 11.407 -3.124 1.653 1.00 0.00 H new ATOM 0 HD2 TYR A 76 11.504 1.130 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 76 13.756 -3.135 0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 76 13.855 1.120 1.198 1.00 0.00 H new ATOM 0 HH TYR A 76 15.594 -0.094 0.581 1.00 0.00 H new ATOM 276 N ASP A 77 10.779 -0.077 4.857 1.00 0.00 N ATOM 277 CA ASP A 77 10.983 0.868 5.948 1.00 0.00 C ATOM 278 C ASP A 77 10.553 2.272 5.540 1.00 0.00 C ATOM 279 O ASP A 77 10.213 2.516 4.382 1.00 0.00 O ATOM 280 CB ASP A 77 12.453 0.876 6.375 1.00 0.00 C ATOM 281 CG ASP A 77 12.619 0.992 7.878 1.00 0.00 C ATOM 282 OD1 ASP A 77 12.324 2.076 8.425 1.00 0.00 O ATOM 283 OD2 ASP A 77 13.043 0.000 8.507 1.00 0.00 O ATOM 0 H ASP A 77 11.544 -0.117 4.184 1.00 0.00 H new ATOM 0 HA ASP A 77 10.368 0.550 6.790 1.00 0.00 H new ATOM 0 HB2 ASP A 77 12.934 -0.039 6.029 1.00 0.00 H new ATOM 0 HB3 ASP A 77 12.964 1.708 5.891 1.00 0.00 H new ATOM 287 N ASN A 78 10.570 3.192 6.497 1.00 0.00 N ATOM 288 CA ASN A 78 10.181 4.573 6.238 1.00 0.00 C ATOM 289 C ASN A 78 11.407 5.478 6.170 1.00 0.00 C ATOM 290 O ASN A 78 12.322 5.298 7.001 1.00 0.00 O ATOM 291 CB ASN A 78 9.227 5.070 7.325 1.00 0.00 C ATOM 292 CG ASN A 78 7.982 4.210 7.439 1.00 0.00 C ATOM 293 OD1 ASN A 78 8.007 3.018 7.133 1.00 0.00 O ATOM 294 ND2 ASN A 78 6.885 4.813 7.879 1.00 0.00 N ATOM 295 OXT ASN A 78 11.442 6.360 5.287 1.00 0.00 O ATOM 0 H ASN A 78 10.849 3.007 7.460 1.00 0.00 H new ATOM 0 HA ASN A 78 9.671 4.606 5.275 1.00 0.00 H new ATOM 0 HB2 ASN A 78 9.747 5.081 8.283 1.00 0.00 H new ATOM 0 HB3 ASN A 78 8.937 6.098 7.108 1.00 0.00 H new ATOM 0 HD21 ASN A 78 6.017 4.286 7.975 1.00 0.00 H new ATOM 0 HD22 ASN A 78 6.910 5.803 8.121 1.00 0.00 H new TER 301 ASN A 78