USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 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 Single : A 57 SER OG : rot 180:sc= 0 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 67 ASN : amide:sc= -3.89! X(o=-3.9!,f=-4.2) USER MOD Single : A 70 THR OG1 : rot 180:sc= -3.36! USER MOD Single : A 71 ASN : amide:sc= -2.37! K(o=-2.4!,f=0.13) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.585 -1.906 4.102 1.00 0.00 N ATOM 2 CA SER A 57 -11.848 -0.965 4.986 1.00 0.00 C ATOM 3 C SER A 57 -11.538 0.340 4.269 1.00 0.00 C ATOM 4 O SER A 57 -11.905 0.532 3.110 1.00 0.00 O ATOM 5 CB SER A 57 -10.541 -1.628 5.429 1.00 0.00 C ATOM 6 OG SER A 57 -10.583 -1.973 6.803 1.00 0.00 O ATOM 0 HA SER A 57 -12.472 -0.734 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.363 -2.522 4.832 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.706 -0.951 5.246 1.00 0.00 H new ATOM 0 HG SER A 57 -9.737 -2.396 7.060 1.00 0.00 H new ATOM 11 N ASP A 58 -10.836 1.225 4.966 1.00 0.00 N ATOM 12 CA ASP A 58 -10.447 2.507 4.402 1.00 0.00 C ATOM 13 C ASP A 58 -9.580 2.294 3.165 1.00 0.00 C ATOM 14 O ASP A 58 -9.011 1.219 2.977 1.00 0.00 O ATOM 15 CB ASP A 58 -9.691 3.341 5.441 1.00 0.00 C ATOM 16 CG ASP A 58 -10.309 4.710 5.641 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.532 4.781 5.883 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.570 5.713 5.556 1.00 0.00 O ATOM 0 H ASP A 58 -10.525 1.076 5.926 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.348 3.048 4.112 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.679 2.808 6.392 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.654 3.456 5.126 1.00 0.00 H new ATOM 22 N PRO A 59 -9.472 3.312 2.296 1.00 0.00 N ATOM 23 CA PRO A 59 -8.672 3.230 1.066 1.00 0.00 C ATOM 24 C PRO A 59 -7.266 2.677 1.279 1.00 0.00 C ATOM 25 O PRO A 59 -6.558 2.367 0.321 1.00 0.00 O ATOM 26 CB PRO A 59 -8.599 4.681 0.606 1.00 0.00 C ATOM 27 CG PRO A 59 -9.852 5.298 1.122 1.00 0.00 C ATOM 28 CD PRO A 59 -10.123 4.629 2.441 1.00 0.00 C ATOM 0 HA PRO A 59 -9.124 2.544 0.349 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.717 5.180 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.540 4.751 -0.480 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.736 6.375 1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.678 5.144 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.704 5.195 3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.192 4.530 2.630 1.00 0.00 H new ATOM 33 N LEU A 60 -6.876 2.560 2.530 1.00 0.00 N ATOM 34 CA LEU A 60 -5.555 2.045 2.879 1.00 0.00 C ATOM 35 C LEU A 60 -5.410 0.593 2.444 1.00 0.00 C ATOM 36 O LEU A 60 -4.374 0.191 1.914 1.00 0.00 O ATOM 37 CB LEU A 60 -5.319 2.160 4.387 1.00 0.00 C ATOM 38 CG LEU A 60 -5.665 3.519 4.996 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.873 3.392 6.497 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.574 4.534 4.690 1.00 0.00 C ATOM 0 H LEU A 60 -7.453 2.814 3.332 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.809 2.643 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.908 1.393 4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.271 1.943 4.593 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.595 3.871 4.549 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.118 4.369 6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.690 2.698 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.960 3.019 6.961 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.837 5.495 5.131 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.629 4.189 5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.473 4.646 3.610 1.00 0.00 H new ATOM 51 N GLU A 61 -6.456 -0.193 2.673 1.00 0.00 N ATOM 52 CA GLU A 61 -6.443 -1.603 2.307 1.00 0.00 C ATOM 53 C GLU A 61 -6.262 -1.773 0.806 1.00 0.00 C ATOM 54 O GLU A 61 -5.438 -2.569 0.355 1.00 0.00 O ATOM 55 CB GLU A 61 -7.735 -2.286 2.764 1.00 0.00 C ATOM 56 CG GLU A 61 -7.576 -3.093 4.043 1.00 0.00 C ATOM 57 CD GLU A 61 -6.678 -4.300 3.864 1.00 0.00 C ATOM 58 OE1 GLU A 61 -6.978 -5.139 2.988 1.00 0.00 O ATOM 59 OE2 GLU A 61 -5.675 -4.409 4.599 1.00 0.00 O ATOM 0 H GLU A 61 -7.322 0.122 3.110 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.599 -2.075 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.503 -1.528 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.089 -2.944 1.970 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -7.166 -2.452 4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.557 -3.423 4.384 1.00 0.00 H new ATOM 64 N GLU A 62 -7.030 -1.016 0.038 1.00 0.00 N ATOM 65 CA GLU A 62 -6.946 -1.077 -1.413 1.00 0.00 C ATOM 66 C GLU A 62 -5.591 -0.594 -1.889 1.00 0.00 C ATOM 67 O GLU A 62 -5.118 -0.989 -2.954 1.00 0.00 O ATOM 68 CB GLU A 62 -8.035 -0.234 -2.070 1.00 0.00 C ATOM 69 CG GLU A 62 -9.431 -0.819 -1.932 1.00 0.00 C ATOM 70 CD GLU A 62 -10.477 -0.015 -2.679 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.629 1.186 -2.378 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.146 -0.589 -3.565 1.00 0.00 O ATOM 0 H GLU A 62 -7.718 -0.353 0.395 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.086 -2.119 -1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.024 0.763 -1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.803 -0.118 -3.129 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.430 -1.843 -2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.699 -0.865 -0.876 1.00 0.00 H new ATOM 77 N TYR A 63 -4.965 0.274 -1.106 1.00 0.00 N ATOM 78 CA TYR A 63 -3.668 0.798 -1.486 1.00 0.00 C ATOM 79 C TYR A 63 -2.678 -0.326 -1.676 1.00 0.00 C ATOM 80 O TYR A 63 -2.163 -0.519 -2.772 1.00 0.00 O ATOM 81 CB TYR A 63 -3.135 1.779 -0.459 1.00 0.00 C ATOM 82 CG TYR A 63 -3.132 3.194 -0.969 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.272 3.743 -1.533 1.00 0.00 C ATOM 84 CD2 TYR A 63 -1.987 3.967 -0.916 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.272 5.030 -2.025 1.00 0.00 C ATOM 86 CE2 TYR A 63 -1.972 5.253 -1.407 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.118 5.784 -1.961 1.00 0.00 C ATOM 88 OH TYR A 63 -3.109 7.069 -2.456 1.00 0.00 O ATOM 0 H TYR A 63 -5.329 0.623 -0.220 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.798 1.330 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.743 1.722 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.121 1.494 -0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.175 3.153 -1.588 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.088 3.555 -0.482 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.170 5.446 -2.458 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.068 5.842 -1.359 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.219 7.461 -2.332 1.00 0.00 H new ATOM 97 N CYS A 64 -2.420 -1.087 -0.618 1.00 0.00 N ATOM 98 CA CYS A 64 -1.494 -2.193 -0.742 1.00 0.00 C ATOM 99 C CYS A 64 -2.074 -3.220 -1.712 1.00 0.00 C ATOM 100 O CYS A 64 -1.347 -4.018 -2.288 1.00 0.00 O ATOM 101 CB CYS A 64 -1.151 -2.830 0.615 1.00 0.00 C ATOM 102 SG CYS A 64 0.223 -2.004 1.499 1.00 0.00 S ATOM 0 H CYS A 64 -2.829 -0.960 0.308 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.552 -1.811 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.039 -2.813 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.891 -3.877 0.458 1.00 0.00 H new ATOM 106 N LYS A 65 -3.391 -3.167 -1.930 1.00 0.00 N ATOM 107 CA LYS A 65 -4.021 -4.073 -2.879 1.00 0.00 C ATOM 108 C LYS A 65 -3.474 -3.768 -4.266 1.00 0.00 C ATOM 109 O LYS A 65 -3.163 -4.674 -5.040 1.00 0.00 O ATOM 110 CB LYS A 65 -5.544 -3.927 -2.856 1.00 0.00 C ATOM 111 CG LYS A 65 -6.259 -4.858 -3.822 1.00 0.00 C ATOM 112 CD LYS A 65 -6.610 -4.149 -5.121 1.00 0.00 C ATOM 113 CE LYS A 65 -7.537 -2.965 -4.883 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.814 -3.098 -5.637 1.00 0.00 N ATOM 0 H LYS A 65 -4.027 -2.517 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.793 -5.103 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.904 -4.120 -1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.806 -2.897 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.626 -5.719 -4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.168 -5.239 -3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.697 -3.804 -5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.087 -4.853 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.752 -2.881 -3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.034 -2.045 -5.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.417 -2.272 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.612 -3.153 -6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.307 -3.963 -5.335 1.00 0.00 H new ATOM 124 N ASP A 66 -3.316 -2.474 -4.554 1.00 0.00 N ATOM 125 CA ASP A 66 -2.755 -2.042 -5.830 1.00 0.00 C ATOM 126 C ASP A 66 -1.230 -1.969 -5.717 1.00 0.00 C ATOM 127 O ASP A 66 -0.506 -2.286 -6.660 1.00 0.00 O ATOM 128 CB ASP A 66 -3.320 -0.679 -6.233 1.00 0.00 C ATOM 129 CG ASP A 66 -4.491 -0.798 -7.189 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.493 -1.738 -8.011 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.406 0.049 -7.115 1.00 0.00 O ATOM 0 H ASP A 66 -3.568 -1.713 -3.923 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.027 -2.764 -6.600 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.637 -0.142 -5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.533 -0.086 -6.699 1.00 0.00 H new ATOM 135 N ASN A 67 -0.758 -1.571 -4.534 1.00 0.00 N ATOM 136 CA ASN A 67 0.658 -1.472 -4.238 1.00 0.00 C ATOM 137 C ASN A 67 0.954 -2.377 -3.048 1.00 0.00 C ATOM 138 O ASN A 67 1.142 -1.906 -1.928 1.00 0.00 O ATOM 139 CB ASN A 67 0.971 -0.029 -3.887 1.00 0.00 C ATOM 140 CG ASN A 67 0.207 0.956 -4.736 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.746 1.545 -5.672 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.061 1.133 -4.407 1.00 0.00 N ATOM 0 H ASN A 67 -1.359 -1.308 -3.753 1.00 0.00 H new ATOM 0 HA ASN A 67 1.266 -1.776 -5.090 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.736 0.144 -2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.040 0.146 -4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.640 1.783 -4.939 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.460 0.620 -3.621 1.00 0.00 H new ATOM 148 N PRO A 68 0.942 -3.699 -3.270 1.00 0.00 N ATOM 149 CA PRO A 68 1.136 -4.679 -2.202 1.00 0.00 C ATOM 150 C PRO A 68 2.572 -4.950 -1.812 1.00 0.00 C ATOM 151 O PRO A 68 2.811 -5.821 -0.975 1.00 0.00 O ATOM 152 CB PRO A 68 0.521 -5.946 -2.794 1.00 0.00 C ATOM 153 CG PRO A 68 0.742 -5.818 -4.260 1.00 0.00 C ATOM 154 CD PRO A 68 0.669 -4.346 -4.569 1.00 0.00 C ATOM 0 HA PRO A 68 0.690 -4.315 -1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.999 -6.842 -2.397 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.541 -6.020 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.711 -6.228 -4.545 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.014 -6.371 -4.817 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.403 -4.058 -5.321 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.311 -4.067 -4.957 1.00 0.00 H new ATOM 159 N GLU A 69 3.546 -4.257 -2.396 1.00 0.00 N ATOM 160 CA GLU A 69 4.914 -4.565 -2.012 1.00 0.00 C ATOM 161 C GLU A 69 5.585 -3.501 -1.148 1.00 0.00 C ATOM 162 O GLU A 69 6.024 -3.820 -0.041 1.00 0.00 O ATOM 163 CB GLU A 69 5.756 -4.799 -3.267 1.00 0.00 C ATOM 164 CG GLU A 69 6.703 -5.982 -3.152 1.00 0.00 C ATOM 165 CD GLU A 69 8.078 -5.582 -2.654 1.00 0.00 C ATOM 166 OE1 GLU A 69 8.555 -4.493 -3.040 1.00 0.00 O ATOM 167 OE2 GLU A 69 8.678 -6.358 -1.882 1.00 0.00 O ATOM 0 H GLU A 69 3.426 -3.523 -3.094 1.00 0.00 H new ATOM 0 HA GLU A 69 4.855 -5.463 -1.396 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.091 -4.958 -4.116 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.335 -3.900 -3.479 1.00 0.00 H new ATOM 0 HG2 GLU A 69 6.275 -6.720 -2.474 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.799 -6.462 -4.126 1.00 0.00 H new ATOM 172 N THR A 70 5.682 -2.249 -1.600 1.00 0.00 N ATOM 173 CA THR A 70 6.325 -1.256 -0.751 1.00 0.00 C ATOM 174 C THR A 70 5.870 0.158 -0.933 1.00 0.00 C ATOM 175 O THR A 70 5.954 0.966 -0.007 1.00 0.00 O ATOM 176 CB THR A 70 7.840 -1.357 -0.904 1.00 0.00 C ATOM 177 OG1 THR A 70 8.490 -0.251 -0.306 1.00 0.00 O ATOM 178 CG2 THR A 70 8.290 -1.422 -2.349 1.00 0.00 C ATOM 0 H THR A 70 5.342 -1.914 -2.501 1.00 0.00 H new ATOM 0 HA THR A 70 6.013 -1.504 0.264 1.00 0.00 H new ATOM 0 HB THR A 70 8.113 -2.287 -0.406 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.459 -0.342 -0.417 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.377 -1.493 -2.389 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.852 -2.298 -2.828 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.966 -0.522 -2.872 1.00 0.00 H new ATOM 186 N ASN A 71 5.462 0.487 -2.127 1.00 0.00 N ATOM 187 CA ASN A 71 5.087 1.846 -2.402 1.00 0.00 C ATOM 188 C ASN A 71 4.117 2.367 -1.378 1.00 0.00 C ATOM 189 O ASN A 71 4.312 3.432 -0.793 1.00 0.00 O ATOM 190 CB ASN A 71 4.485 2.001 -3.807 1.00 0.00 C ATOM 191 CG ASN A 71 5.025 0.998 -4.812 1.00 0.00 C ATOM 192 OD1 ASN A 71 5.875 1.327 -5.639 1.00 0.00 O ATOM 193 ND2 ASN A 71 4.533 -0.233 -4.740 1.00 0.00 N ATOM 0 H ASN A 71 5.381 -0.156 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 71 6.003 2.435 -2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.402 1.893 -3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 71 4.684 3.010 -4.170 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.859 -0.951 -5.387 1.00 0.00 H new ATOM 0 HD22 ASN A 71 3.829 -0.461 -4.038 1.00 0.00 H new ATOM 199 N GLU A 72 3.096 1.591 -1.137 1.00 0.00 N ATOM 200 CA GLU A 72 2.106 1.936 -0.151 1.00 0.00 C ATOM 201 C GLU A 72 2.302 1.099 1.055 1.00 0.00 C ATOM 202 O GLU A 72 1.677 1.302 2.096 1.00 0.00 O ATOM 203 CB GLU A 72 0.709 1.767 -0.720 1.00 0.00 C ATOM 204 CG GLU A 72 0.587 2.353 -2.111 1.00 0.00 C ATOM 205 CD GLU A 72 0.680 3.866 -2.130 1.00 0.00 C ATOM 206 OE1 GLU A 72 1.212 4.442 -1.159 1.00 0.00 O ATOM 207 OE2 GLU A 72 0.222 4.476 -3.120 1.00 0.00 O ATOM 0 H GLU A 72 2.926 0.706 -1.615 1.00 0.00 H new ATOM 0 HA GLU A 72 2.220 2.983 0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 72 0.456 0.707 -0.750 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -0.012 2.249 -0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 72 1.372 1.939 -2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -0.365 2.048 -2.545 1.00 0.00 H new ATOM 212 N CYS A 73 3.068 0.047 0.847 1.00 0.00 N ATOM 213 CA CYS A 73 3.218 -0.926 1.843 1.00 0.00 C ATOM 214 C CYS A 73 4.409 -0.702 2.777 1.00 0.00 C ATOM 215 O CYS A 73 4.435 -1.239 3.885 1.00 0.00 O ATOM 216 CB CYS A 73 3.251 -2.267 1.139 1.00 0.00 C ATOM 217 SG CYS A 73 1.786 -3.321 1.465 1.00 0.00 S ATOM 0 H CYS A 73 3.586 -0.132 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 73 2.374 -0.872 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 73 3.333 -2.099 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 73 4.148 -2.805 1.447 1.00 0.00 H new ATOM 221 N ARG A 74 5.385 0.092 2.352 1.00 0.00 N ATOM 222 CA ARG A 74 6.549 0.368 3.194 1.00 0.00 C ATOM 223 C ARG A 74 6.586 1.825 3.635 1.00 0.00 C ATOM 224 O ARG A 74 6.894 2.129 4.787 1.00 0.00 O ATOM 225 CB ARG A 74 7.838 0.029 2.457 1.00 0.00 C ATOM 226 CG ARG A 74 8.095 -1.461 2.341 1.00 0.00 C ATOM 227 CD ARG A 74 8.960 -1.967 3.483 1.00 0.00 C ATOM 228 NE ARG A 74 8.804 -3.404 3.698 1.00 0.00 N ATOM 229 CZ ARG A 74 7.846 -3.943 4.451 1.00 0.00 C ATOM 230 NH1 ARG A 74 6.946 -3.171 5.049 1.00 0.00 N ATOM 231 NH2 ARG A 74 7.785 -5.259 4.599 1.00 0.00 N ATOM 0 H ARG A 74 5.397 0.552 1.442 1.00 0.00 H new ATOM 0 HA ARG A 74 6.463 -0.260 4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 74 7.800 0.462 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 74 8.676 0.495 2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 74 7.145 -1.996 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 74 8.584 -1.674 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 74 10.006 -1.744 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 74 8.700 -1.434 4.398 1.00 0.00 H new ATOM 0 HE ARG A 74 9.468 -4.032 3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 74 6.985 -2.158 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 74 6.215 -3.591 5.624 1.00 0.00 H new ATOM 0 HH21 ARG A 74 8.471 -5.856 4.137 1.00 0.00 H new ATOM 0 HH22 ARG A 74 7.053 -5.674 5.175 1.00 0.00 H new ATOM 242 N THR A 75 6.291 2.723 2.704 1.00 0.00 N ATOM 243 CA THR A 75 6.309 4.154 2.991 1.00 0.00 C ATOM 244 C THR A 75 4.922 4.775 2.861 1.00 0.00 C ATOM 245 O THR A 75 4.439 5.429 3.786 1.00 0.00 O ATOM 246 CB THR A 75 7.286 4.864 2.052 1.00 0.00 C ATOM 247 OG1 THR A 75 8.339 3.995 1.672 1.00 0.00 O ATOM 248 CG2 THR A 75 7.908 6.101 2.658 1.00 0.00 C ATOM 0 H THR A 75 6.037 2.488 1.745 1.00 0.00 H new ATOM 0 HA THR A 75 6.635 4.280 4.023 1.00 0.00 H new ATOM 0 HB THR A 75 6.690 5.163 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 75 8.952 4.467 1.070 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.590 6.555 1.939 1.00 0.00 H new ATOM 0 HG22 THR A 75 7.124 6.814 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 75 8.459 5.828 3.558 1.00 0.00 H new ATOM 256 N TYR A 76 4.286 4.569 1.712 1.00 0.00 N ATOM 257 CA TYR A 76 2.958 5.110 1.462 1.00 0.00 C ATOM 258 C TYR A 76 2.948 6.632 1.615 1.00 0.00 C ATOM 259 O TYR A 76 3.067 7.362 0.630 1.00 0.00 O ATOM 260 CB TYR A 76 1.958 4.449 2.410 1.00 0.00 C ATOM 261 CG TYR A 76 0.690 5.245 2.646 1.00 0.00 C ATOM 262 CD1 TYR A 76 -0.158 5.567 1.593 1.00 0.00 C ATOM 263 CD2 TYR A 76 0.344 5.671 3.922 1.00 0.00 C ATOM 264 CE1 TYR A 76 -1.314 6.292 1.806 1.00 0.00 C ATOM 265 CE2 TYR A 76 -0.813 6.397 4.142 1.00 0.00 C ATOM 266 CZ TYR A 76 -1.638 6.705 3.082 1.00 0.00 C ATOM 267 OH TYR A 76 -2.789 7.425 3.296 1.00 0.00 O ATOM 0 H TYR A 76 4.672 4.029 0.938 1.00 0.00 H new ATOM 0 HA TYR A 76 2.668 4.890 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 76 1.688 3.472 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 76 2.446 4.276 3.369 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.091 5.245 0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 76 0.988 5.432 4.755 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -1.962 6.535 0.977 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -1.069 6.721 5.140 1.00 0.00 H new ATOM 0 HH TYR A 76 -2.870 7.637 4.249 1.00 0.00 H new ATOM 276 N ASP A 77 2.808 7.107 2.849 1.00 0.00 N ATOM 277 CA ASP A 77 2.786 8.541 3.117 1.00 0.00 C ATOM 278 C ASP A 77 4.160 9.034 3.557 1.00 0.00 C ATOM 279 O ASP A 77 4.858 8.361 4.318 1.00 0.00 O ATOM 280 CB ASP A 77 1.744 8.867 4.188 1.00 0.00 C ATOM 281 CG ASP A 77 0.959 10.123 3.866 1.00 0.00 C ATOM 282 OD1 ASP A 77 0.774 10.416 2.667 1.00 0.00 O ATOM 283 OD2 ASP A 77 0.528 10.813 4.815 1.00 0.00 O ATOM 0 H ASP A 77 2.708 6.521 3.678 1.00 0.00 H new ATOM 0 HA ASP A 77 2.516 9.053 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 77 1.056 8.028 4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.242 8.989 5.150 1.00 0.00 H new ATOM 287 N ASN A 78 4.544 10.212 3.075 1.00 0.00 N ATOM 288 CA ASN A 78 5.837 10.794 3.420 1.00 0.00 C ATOM 289 C ASN A 78 5.933 11.051 4.921 1.00 0.00 C ATOM 290 O ASN A 78 4.954 10.749 5.636 1.00 0.00 O ATOM 291 CB ASN A 78 6.053 12.100 2.650 1.00 0.00 C ATOM 292 CG ASN A 78 6.931 11.911 1.428 1.00 0.00 C ATOM 293 OD1 ASN A 78 6.455 11.957 0.294 1.00 0.00 O ATOM 294 ND2 ASN A 78 8.222 11.698 1.655 1.00 0.00 N ATOM 295 OXT ASN A 78 6.985 11.552 5.369 1.00 0.00 O ATOM 0 H ASN A 78 3.979 10.782 2.445 1.00 0.00 H new ATOM 0 HA ASN A 78 6.615 10.084 3.141 1.00 0.00 H new ATOM 0 HB2 ASN A 78 5.087 12.501 2.342 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.508 12.837 3.311 1.00 0.00 H new ATOM 0 HD21 ASN A 78 8.862 11.565 0.872 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.573 11.668 2.612 1.00 0.00 H new TER 301 ASN A 78