USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 20 ASN : amide:sc= 0.0724 K(o=2.1,f=-12!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -143:sc= 2.02 (180deg=-0.992) USER MOD Set 2.1: A 16 THR OG1 : rot 47:sc= 0.0739 USER MOD Set 2.2: A 18 SER OG : rot -134:sc= 1.02 USER MOD Set 2.3: A 23 THR OG1 : rot -97:sc= 1.24 USER MOD Set 3.1: A 11 ASN : amide:sc= 0.239 K(o=0.89,f=-4.7!) USER MOD Set 3.2: A 12 THR OG1 : rot 171:sc= 0.647 USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.553 (180deg=0.191) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00133 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.424 0.147 -4.524 1.00 0.00 N ATOM 2 CA CYS A 1 3.247 -1.252 -4.175 1.00 0.00 C ATOM 3 C CYS A 1 2.161 -1.882 -5.038 1.00 0.00 C ATOM 4 O CYS A 1 2.317 -2.980 -5.554 1.00 0.00 O ATOM 5 CB CYS A 1 2.887 -1.363 -2.699 1.00 0.00 C ATOM 6 SG CYS A 1 3.990 -0.407 -1.607 1.00 0.00 S ATOM 0 H3 CYS A 1 3.894 0.643 -3.741 1.00 0.00 H new ATOM 0 HA CYS A 1 4.178 -1.788 -4.358 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.862 -1.021 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.917 -2.412 -2.404 1.00 0.00 H new ATOM 11 N GLY A 2 1.073 -1.155 -5.214 1.00 0.00 N ATOM 12 CA GLY A 2 -0.017 -1.638 -6.034 1.00 0.00 C ATOM 13 C GLY A 2 -1.060 -2.422 -5.253 1.00 0.00 C ATOM 14 O GLY A 2 -2.257 -2.299 -5.531 1.00 0.00 O ATOM 0 H GLY A 2 0.923 -0.234 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.500 -0.790 -6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.386 -2.271 -6.824 1.00 0.00 H new ATOM 18 N GLU A 3 -0.614 -3.234 -4.291 1.00 0.00 N ATOM 19 CA GLU A 3 -1.520 -4.052 -3.479 1.00 0.00 C ATOM 20 C GLU A 3 -2.577 -3.208 -2.775 1.00 0.00 C ATOM 21 O GLU A 3 -2.438 -1.990 -2.627 1.00 0.00 O ATOM 22 CB GLU A 3 -0.773 -4.854 -2.417 1.00 0.00 C ATOM 23 CG GLU A 3 0.202 -5.889 -2.951 1.00 0.00 C ATOM 24 CD GLU A 3 1.496 -5.278 -3.436 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.045 -4.408 -2.719 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.974 -5.681 -4.509 1.00 0.00 O ATOM 0 H GLU A 3 0.372 -3.343 -4.055 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.002 -4.733 -4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.227 -4.160 -1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.504 -5.359 -1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.419 -6.615 -2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.267 -6.434 -3.770 1.00 0.00 H new ATOM 33 N THR A 4 -3.633 -3.875 -2.340 1.00 0.00 N ATOM 34 CA THR A 4 -4.722 -3.247 -1.648 1.00 0.00 C ATOM 35 C THR A 4 -4.798 -3.740 -0.208 1.00 0.00 C ATOM 36 O THR A 4 -4.435 -4.879 0.081 1.00 0.00 O ATOM 37 CB THR A 4 -6.036 -3.588 -2.338 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.087 -4.994 -2.614 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.214 -2.804 -3.627 1.00 0.00 C ATOM 0 H THR A 4 -3.750 -4.881 -2.464 1.00 0.00 H new ATOM 0 HA THR A 4 -4.554 -2.170 -1.658 1.00 0.00 H new ATOM 0 HB THR A 4 -6.848 -3.313 -1.665 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.934 -5.210 -3.056 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.163 -3.075 -4.090 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.209 -1.736 -3.407 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.398 -3.037 -4.310 1.00 0.00 H new ATOM 47 N CYS A 5 -5.298 -2.901 0.680 1.00 0.00 N ATOM 48 CA CYS A 5 -5.443 -3.291 2.076 1.00 0.00 C ATOM 49 C CYS A 5 -6.848 -3.810 2.344 1.00 0.00 C ATOM 50 O CYS A 5 -7.836 -3.092 2.191 1.00 0.00 O ATOM 51 CB CYS A 5 -5.081 -2.140 3.016 1.00 0.00 C ATOM 52 SG CYS A 5 -5.489 -0.475 2.414 1.00 0.00 S ATOM 0 H CYS A 5 -5.609 -1.953 0.466 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.742 -4.102 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.590 -2.298 3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.010 -2.182 3.217 1.00 0.00 H new ATOM 57 N VAL A 6 -6.922 -5.074 2.742 1.00 0.00 N ATOM 58 CA VAL A 6 -8.189 -5.733 3.030 1.00 0.00 C ATOM 59 C VAL A 6 -8.575 -5.511 4.485 1.00 0.00 C ATOM 60 O VAL A 6 -8.804 -6.448 5.248 1.00 0.00 O ATOM 61 CB VAL A 6 -8.125 -7.250 2.726 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.521 -7.855 2.671 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.378 -7.506 1.424 1.00 0.00 C ATOM 0 H VAL A 6 -6.105 -5.671 2.874 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.947 -5.293 2.382 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.579 -7.733 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.447 -8.921 2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.018 -7.712 3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.099 -7.366 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.344 -8.578 1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.892 -7.004 0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.362 -7.120 1.505 1.00 0.00 H new ATOM 73 N GLY A 7 -8.617 -4.252 4.862 1.00 0.00 N ATOM 74 CA GLY A 7 -8.953 -3.892 6.221 1.00 0.00 C ATOM 75 C GLY A 7 -7.811 -3.177 6.899 1.00 0.00 C ATOM 76 O GLY A 7 -7.497 -3.441 8.056 1.00 0.00 O ATOM 0 H GLY A 7 -8.423 -3.462 4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.836 -3.253 6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.208 -4.790 6.784 1.00 0.00 H new ATOM 80 N GLY A 8 -7.189 -2.266 6.161 1.00 0.00 N ATOM 81 CA GLY A 8 -6.074 -1.511 6.692 1.00 0.00 C ATOM 82 C GLY A 8 -4.842 -2.364 6.913 1.00 0.00 C ATOM 83 O GLY A 8 -4.054 -2.101 7.818 1.00 0.00 O ATOM 0 H GLY A 8 -7.440 -2.037 5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.831 -0.700 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.368 -1.053 7.636 1.00 0.00 H new ATOM 87 N THR A 9 -4.661 -3.376 6.076 1.00 0.00 N ATOM 88 CA THR A 9 -3.511 -4.250 6.187 1.00 0.00 C ATOM 89 C THR A 9 -2.904 -4.495 4.820 1.00 0.00 C ATOM 90 O THR A 9 -3.619 -4.651 3.835 1.00 0.00 O ATOM 91 CB THR A 9 -3.873 -5.600 6.820 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.087 -6.101 6.243 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.031 -5.476 8.330 1.00 0.00 C ATOM 0 H THR A 9 -5.298 -3.609 5.314 1.00 0.00 H new ATOM 0 HA THR A 9 -2.791 -3.749 6.834 1.00 0.00 H new ATOM 0 HB THR A 9 -3.060 -6.297 6.619 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.311 -6.964 6.650 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.287 -6.449 8.750 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.095 -5.128 8.766 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.824 -4.763 8.556 1.00 0.00 H new ATOM 101 N CYS A 10 -1.592 -4.516 4.764 1.00 0.00 N ATOM 102 CA CYS A 10 -0.893 -4.725 3.518 1.00 0.00 C ATOM 103 C CYS A 10 0.199 -5.773 3.692 1.00 0.00 C ATOM 104 O CYS A 10 0.942 -5.752 4.674 1.00 0.00 O ATOM 105 CB CYS A 10 -0.330 -3.392 3.022 1.00 0.00 C ATOM 106 SG CYS A 10 -1.602 -2.242 2.417 1.00 0.00 S ATOM 0 H CYS A 10 -0.984 -4.390 5.573 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.585 -5.103 2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.221 -2.916 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.384 -3.585 2.221 1.00 0.00 H new ATOM 111 N ASN A 11 0.255 -6.708 2.751 1.00 0.00 N ATOM 112 CA ASN A 11 1.217 -7.806 2.788 1.00 0.00 C ATOM 113 C ASN A 11 2.648 -7.343 2.555 1.00 0.00 C ATOM 114 O ASN A 11 3.572 -7.814 3.217 1.00 0.00 O ATOM 115 CB ASN A 11 0.846 -8.874 1.749 1.00 0.00 C ATOM 116 CG ASN A 11 0.655 -8.294 0.356 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.271 -7.521 0.120 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.534 -8.653 -0.566 1.00 0.00 N ATOM 0 H ASN A 11 -0.364 -6.728 1.941 1.00 0.00 H new ATOM 0 HA ASN A 11 1.170 -8.229 3.791 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.628 -9.633 1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.072 -9.374 2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.457 -8.285 -1.514 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.288 -9.297 -0.328 1.00 0.00 H new ATOM 125 N THR A 12 2.831 -6.453 1.601 1.00 0.00 N ATOM 126 CA THR A 12 4.153 -5.958 1.263 1.00 0.00 C ATOM 127 C THR A 12 4.731 -5.086 2.382 1.00 0.00 C ATOM 128 O THR A 12 4.171 -4.038 2.728 1.00 0.00 O ATOM 129 CB THR A 12 4.111 -5.176 -0.054 1.00 0.00 C ATOM 130 OG1 THR A 12 3.356 -5.921 -1.016 1.00 0.00 O ATOM 131 CG2 THR A 12 5.513 -4.925 -0.590 1.00 0.00 C ATOM 0 H THR A 12 2.077 -6.055 1.042 1.00 0.00 H new ATOM 0 HA THR A 12 4.808 -6.821 1.142 1.00 0.00 H new ATOM 0 HB THR A 12 3.641 -4.210 0.130 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.199 -5.367 -1.809 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.451 -4.368 -1.525 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.083 -4.348 0.138 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.011 -5.878 -0.768 1.00 0.00 H new ATOM 139 N PRO A 13 5.865 -5.517 2.961 1.00 0.00 N ATOM 140 CA PRO A 13 6.528 -4.790 4.044 1.00 0.00 C ATOM 141 C PRO A 13 6.904 -3.376 3.630 1.00 0.00 C ATOM 142 O PRO A 13 7.482 -3.157 2.564 1.00 0.00 O ATOM 143 CB PRO A 13 7.786 -5.615 4.328 1.00 0.00 C ATOM 144 CG PRO A 13 7.493 -6.970 3.781 1.00 0.00 C ATOM 145 CD PRO A 13 6.585 -6.750 2.605 1.00 0.00 C ATOM 0 HA PRO A 13 5.880 -4.679 4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.661 -5.177 3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.996 -5.658 5.397 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.410 -7.476 3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.015 -7.600 4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.147 -6.634 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.902 -7.588 2.461 1.00 0.00 H new ATOM 153 N GLY A 14 6.561 -2.417 4.475 1.00 0.00 N ATOM 154 CA GLY A 14 6.857 -1.035 4.177 1.00 0.00 C ATOM 155 C GLY A 14 5.685 -0.334 3.521 1.00 0.00 C ATOM 156 O GLY A 14 5.618 0.895 3.512 1.00 0.00 O ATOM 0 H GLY A 14 6.083 -2.573 5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.123 -0.514 5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.725 -0.983 3.520 1.00 0.00 H new ATOM 160 N CYS A 15 4.761 -1.110 2.966 1.00 0.00 N ATOM 161 CA CYS A 15 3.601 -0.532 2.313 1.00 0.00 C ATOM 162 C CYS A 15 2.457 -0.340 3.299 1.00 0.00 C ATOM 163 O CYS A 15 1.776 -1.291 3.678 1.00 0.00 O ATOM 164 CB CYS A 15 3.146 -1.396 1.135 1.00 0.00 C ATOM 165 SG CYS A 15 4.447 -1.692 -0.106 1.00 0.00 S ATOM 0 H CYS A 15 4.794 -2.129 2.957 1.00 0.00 H new ATOM 0 HA CYS A 15 3.893 0.446 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.794 -2.355 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.297 -0.914 0.650 1.00 0.00 H new ATOM 170 N THR A 16 2.244 0.902 3.691 1.00 0.00 N ATOM 171 CA THR A 16 1.177 1.252 4.602 1.00 0.00 C ATOM 172 C THR A 16 -0.132 1.363 3.837 1.00 0.00 C ATOM 173 O THR A 16 -0.144 1.815 2.690 1.00 0.00 O ATOM 174 CB THR A 16 1.480 2.581 5.317 1.00 0.00 C ATOM 175 OG1 THR A 16 2.033 3.524 4.387 1.00 0.00 O ATOM 176 CG2 THR A 16 2.453 2.368 6.467 1.00 0.00 C ATOM 0 H THR A 16 2.808 1.695 3.385 1.00 0.00 H new ATOM 0 HA THR A 16 1.094 0.469 5.356 1.00 0.00 H new ATOM 0 HB THR A 16 0.545 2.972 5.719 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.491 3.535 3.571 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.652 3.321 6.957 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.019 1.674 7.187 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.386 1.956 6.083 1.00 0.00 H new ATOM 184 N CYS A 17 -1.226 0.947 4.453 1.00 0.00 N ATOM 185 CA CYS A 17 -2.523 1.009 3.798 1.00 0.00 C ATOM 186 C CYS A 17 -2.902 2.457 3.487 1.00 0.00 C ATOM 187 O CYS A 17 -2.754 3.343 4.330 1.00 0.00 O ATOM 188 CB CYS A 17 -3.606 0.372 4.672 1.00 0.00 C ATOM 189 SG CYS A 17 -5.319 0.658 4.093 1.00 0.00 S ATOM 0 H CYS A 17 -1.243 0.565 5.399 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.450 0.451 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.428 -0.702 4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.510 0.759 5.686 1.00 0.00 H new ATOM 194 N SER A 18 -3.393 2.687 2.283 1.00 0.00 N ATOM 195 CA SER A 18 -3.809 4.008 1.855 1.00 0.00 C ATOM 196 C SER A 18 -5.067 3.868 1.003 1.00 0.00 C ATOM 197 O SER A 18 -5.626 2.776 0.938 1.00 0.00 O ATOM 198 CB SER A 18 -2.684 4.696 1.076 1.00 0.00 C ATOM 199 OG SER A 18 -1.504 4.769 1.858 1.00 0.00 O ATOM 0 H SER A 18 -3.514 1.963 1.575 1.00 0.00 H new ATOM 0 HA SER A 18 -4.030 4.630 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.483 4.146 0.156 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.997 5.699 0.786 1.00 0.00 H new ATOM 0 HG SER A 18 -1.124 5.670 1.793 1.00 0.00 H new ATOM 205 N LYS A 19 -5.505 4.963 0.371 1.00 0.00 N ATOM 206 CA LYS A 19 -6.716 4.970 -0.468 1.00 0.00 C ATOM 207 C LYS A 19 -6.751 3.779 -1.433 1.00 0.00 C ATOM 208 O LYS A 19 -6.244 3.862 -2.549 1.00 0.00 O ATOM 209 CB LYS A 19 -6.802 6.286 -1.252 1.00 0.00 C ATOM 210 CG LYS A 19 -8.114 6.474 -2.007 1.00 0.00 C ATOM 211 CD LYS A 19 -9.284 6.723 -1.064 1.00 0.00 C ATOM 212 CE LYS A 19 -9.161 8.065 -0.354 1.00 0.00 C ATOM 213 NZ LYS A 19 -10.336 8.349 0.516 1.00 0.00 N ATOM 0 H LYS A 19 -5.035 5.867 0.424 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.578 4.882 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.670 7.118 -0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.977 6.328 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.019 7.313 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.316 5.588 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.217 6.693 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.332 5.923 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.253 8.073 0.249 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.059 8.858 -1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.210 9.272 0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.200 8.367 -0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.420 7.607 1.240 1.00 0.00 H new ATOM 227 N ASN A 20 -7.335 2.673 -0.950 1.00 0.00 N ATOM 228 CA ASN A 20 -7.459 1.401 -1.680 1.00 0.00 C ATOM 229 C ASN A 20 -6.133 0.960 -2.307 1.00 0.00 C ATOM 230 O ASN A 20 -6.121 0.207 -3.283 1.00 0.00 O ATOM 231 CB ASN A 20 -8.598 1.440 -2.727 1.00 0.00 C ATOM 232 CG ASN A 20 -8.364 2.381 -3.902 1.00 0.00 C ATOM 233 OD1 ASN A 20 -7.498 2.153 -4.746 1.00 0.00 O ATOM 234 ND2 ASN A 20 -9.158 3.438 -3.977 1.00 0.00 N ATOM 0 H ASN A 20 -7.745 2.636 -0.017 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.727 0.647 -0.940 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.750 0.432 -3.113 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.521 1.732 -2.226 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.062 4.094 -4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.866 3.596 -3.260 1.00 0.00 H new ATOM 241 N LYS A 21 -5.020 1.429 -1.744 1.00 0.00 N ATOM 242 CA LYS A 21 -3.691 1.097 -2.247 1.00 0.00 C ATOM 243 C LYS A 21 -2.657 1.108 -1.134 1.00 0.00 C ATOM 244 O LYS A 21 -2.713 1.942 -0.240 1.00 0.00 O ATOM 245 CB LYS A 21 -3.264 2.115 -3.301 1.00 0.00 C ATOM 246 CG LYS A 21 -4.123 2.099 -4.541 1.00 0.00 C ATOM 247 CD LYS A 21 -3.684 1.010 -5.502 1.00 0.00 C ATOM 248 CE LYS A 21 -4.717 0.783 -6.591 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.018 0.341 -6.022 1.00 0.00 N ATOM 0 H LYS A 21 -5.015 2.046 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.746 0.097 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.292 3.113 -2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.229 1.920 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.165 1.942 -4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.068 3.068 -5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.731 1.284 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.522 0.082 -4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.860 1.704 -7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.351 0.032 -7.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.454 -0.359 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.861 -0.088 -5.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.651 1.161 -5.925 1.00 0.00 H new ATOM 263 N CYS A 22 -1.697 0.204 -1.213 1.00 0.00 N ATOM 264 CA CYS A 22 -0.629 0.150 -0.232 1.00 0.00 C ATOM 265 C CYS A 22 0.510 1.048 -0.697 1.00 0.00 C ATOM 266 O CYS A 22 0.958 0.951 -1.843 1.00 0.00 O ATOM 267 CB CYS A 22 -0.145 -1.286 -0.045 1.00 0.00 C ATOM 268 SG CYS A 22 -1.473 -2.444 0.407 1.00 0.00 S ATOM 0 H CYS A 22 -1.635 -0.502 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.998 0.502 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.325 -1.626 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.622 -1.305 0.729 1.00 0.00 H new ATOM 273 N THR A 23 0.956 1.941 0.166 1.00 0.00 N ATOM 274 CA THR A 23 2.020 2.864 -0.187 1.00 0.00 C ATOM 275 C THR A 23 3.301 2.549 0.567 1.00 0.00 C ATOM 276 O THR A 23 3.297 2.368 1.777 1.00 0.00 O ATOM 277 CB THR A 23 1.613 4.316 0.111 1.00 0.00 C ATOM 278 OG1 THR A 23 1.195 4.437 1.478 1.00 0.00 O ATOM 279 CG2 THR A 23 0.488 4.771 -0.804 1.00 0.00 C ATOM 0 H THR A 23 0.599 2.048 1.116 1.00 0.00 H new ATOM 0 HA THR A 23 2.197 2.747 -1.256 1.00 0.00 H new ATOM 0 HB THR A 23 2.481 4.951 -0.067 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.217 4.392 1.526 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.222 5.802 -0.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.815 4.708 -1.842 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.381 4.130 -0.658 1.00 0.00 H new ATOM 287 N ARG A 24 4.403 2.517 -0.151 1.00 0.00 N ATOM 288 CA ARG A 24 5.692 2.254 0.450 1.00 0.00 C ATOM 289 C ARG A 24 6.304 3.575 0.862 1.00 0.00 C ATOM 290 O ARG A 24 6.779 4.334 0.015 1.00 0.00 O ATOM 291 CB ARG A 24 6.599 1.507 -0.530 1.00 0.00 C ATOM 292 CG ARG A 24 7.900 1.017 0.083 1.00 0.00 C ATOM 293 CD ARG A 24 8.588 0.007 -0.822 1.00 0.00 C ATOM 294 NE ARG A 24 8.898 0.564 -2.141 1.00 0.00 N ATOM 295 CZ ARG A 24 9.383 -0.154 -3.157 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.587 -1.460 -3.012 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.652 0.434 -4.320 1.00 0.00 N ATOM 0 H ARG A 24 4.431 2.671 -1.159 1.00 0.00 H new ATOM 0 HA ARG A 24 5.573 1.619 1.328 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.055 0.653 -0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.829 2.164 -1.369 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.564 1.863 0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.700 0.563 1.053 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.509 -0.334 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.948 -0.867 -0.940 1.00 0.00 H new ATOM 0 HE ARG A 24 8.734 1.559 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.373 -1.914 -2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.957 -2.008 -3.789 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.488 1.434 -4.436 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.022 -0.115 -5.096 1.00 0.00 H new ATOM 311 N ASN A 25 6.241 3.860 2.157 1.00 0.00 N ATOM 312 CA ASN A 25 6.744 5.117 2.703 1.00 0.00 C ATOM 313 C ASN A 25 6.013 6.289 2.054 1.00 0.00 C ATOM 314 O ASN A 25 6.601 7.335 1.782 1.00 0.00 O ATOM 315 CB ASN A 25 8.260 5.258 2.502 1.00 0.00 C ATOM 316 CG ASN A 25 9.054 4.232 3.289 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.896 4.098 4.498 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.928 3.507 2.604 1.00 0.00 N ATOM 0 H ASN A 25 5.843 3.232 2.855 1.00 0.00 H new ATOM 0 HA ASN A 25 6.555 5.118 3.777 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.493 5.156 1.442 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.570 6.259 2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.497 2.809 3.082 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.031 3.648 1.599 1.00 0.00 H new ATOM 325 N GLY A 26 4.720 6.098 1.811 1.00 0.00 N ATOM 326 CA GLY A 26 3.914 7.137 1.201 1.00 0.00 C ATOM 327 C GLY A 26 3.819 7.023 -0.314 1.00 0.00 C ATOM 328 O GLY A 26 2.976 7.673 -0.928 1.00 0.00 O ATOM 0 H GLY A 26 4.216 5.238 2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.910 7.102 1.623 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.334 8.109 1.458 1.00 0.00 H new ATOM 332 N LEU A 27 4.678 6.213 -0.926 1.00 0.00 N ATOM 333 CA LEU A 27 4.659 6.059 -2.378 1.00 0.00 C ATOM 334 C LEU A 27 3.754 4.903 -2.797 1.00 0.00 C ATOM 335 O LEU A 27 4.042 3.741 -2.505 1.00 0.00 O ATOM 336 CB LEU A 27 6.076 5.836 -2.906 1.00 0.00 C ATOM 337 CG LEU A 27 6.214 5.914 -4.426 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.943 7.327 -4.917 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.595 5.449 -4.862 1.00 0.00 C ATOM 0 H LEU A 27 5.388 5.659 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 27 4.259 6.977 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.737 6.578 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.423 4.857 -2.574 1.00 0.00 H new ATOM 0 HG LEU A 27 5.473 5.250 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.046 7.361 -6.002 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.931 7.621 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.657 8.013 -4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.674 5.512 -5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.354 6.084 -4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.748 4.417 -4.546 1.00 0.00 H new ATOM 351 N PRO A 28 2.645 5.200 -3.496 1.00 0.00 N ATOM 352 CA PRO A 28 1.692 4.183 -3.963 1.00 0.00 C ATOM 353 C PRO A 28 2.220 3.384 -5.144 1.00 0.00 C ATOM 354 O PRO A 28 1.606 3.330 -6.208 1.00 0.00 O ATOM 355 CB PRO A 28 0.474 5.001 -4.375 1.00 0.00 C ATOM 356 CG PRO A 28 1.021 6.334 -4.758 1.00 0.00 C ATOM 357 CD PRO A 28 2.231 6.562 -3.891 1.00 0.00 C ATOM 0 HA PRO A 28 1.485 3.440 -3.193 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.052 4.535 -5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.240 5.087 -3.556 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.290 6.354 -5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.279 7.117 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.022 7.078 -4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.991 7.175 -3.022 1.00 0.00 H new ATOM 365 N VAL A 29 3.371 2.782 -4.948 1.00 0.00 N ATOM 366 CA VAL A 29 4.016 1.998 -5.986 1.00 0.00 C ATOM 367 C VAL A 29 3.867 0.503 -5.726 1.00 0.00 C ATOM 368 O VAL A 29 4.148 -0.316 -6.597 1.00 0.00 O ATOM 369 CB VAL A 29 5.513 2.374 -6.111 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.297 1.913 -4.889 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.119 1.814 -7.391 1.00 0.00 C ATOM 0 H VAL A 29 3.888 2.819 -4.069 1.00 0.00 H new ATOM 0 HA VAL A 29 3.519 2.229 -6.928 1.00 0.00 H new ATOM 0 HB VAL A 29 5.577 3.461 -6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.345 2.190 -5.003 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.891 2.388 -3.996 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.216 0.830 -4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.170 2.095 -7.449 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.034 0.727 -7.389 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.587 2.218 -8.252 1.00 0.00 H new