USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 Single : A 1 CYS N :NH3+ -163:sc= 0 (180deg=-0.139) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -94:sc= 0.0795 USER MOD Single : A 18 SER OG : rot -130:sc= -1.21 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= -2! (180deg=-2.51!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.261 2.573 4.595 1.00 0.00 N ATOM 2 CA CYS A 1 2.350 3.377 3.800 1.00 0.00 C ATOM 3 C CYS A 1 1.153 3.755 4.676 1.00 0.00 C ATOM 4 O CYS A 1 0.718 4.905 4.679 1.00 0.00 O ATOM 5 CB CYS A 1 1.917 2.650 2.526 1.00 0.00 C ATOM 6 SG CYS A 1 3.293 2.083 1.461 1.00 0.00 S ATOM 0 H3 CYS A 1 4.193 2.546 4.134 1.00 0.00 H new ATOM 0 HA CYS A 1 2.857 4.283 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.312 1.787 2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.277 3.314 1.945 1.00 0.00 H new ATOM 11 N GLY A 2 0.654 2.763 5.400 1.00 0.00 N ATOM 12 CA GLY A 2 -0.484 2.976 6.278 1.00 0.00 C ATOM 13 C GLY A 2 -1.800 2.713 5.544 1.00 0.00 C ATOM 14 O GLY A 2 -2.718 2.116 6.103 1.00 0.00 O ATOM 0 H GLY A 2 1.017 1.810 5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.408 2.318 7.143 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.471 3.999 6.654 1.00 0.00 H new ATOM 18 N GLU A 3 -1.850 3.174 4.302 1.00 0.00 N ATOM 19 CA GLU A 3 -3.038 2.996 3.485 1.00 0.00 C ATOM 20 C GLU A 3 -3.210 1.522 3.112 1.00 0.00 C ATOM 21 O GLU A 3 -2.288 0.725 3.277 1.00 0.00 O ATOM 22 CB GLU A 3 -2.982 3.876 2.235 1.00 0.00 C ATOM 23 CG GLU A 3 -1.723 3.583 1.416 1.00 0.00 C ATOM 24 CD GLU A 3 -2.021 3.638 -0.084 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.140 3.226 -0.456 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.121 4.091 -0.825 1.00 0.00 O ATOM 0 H GLU A 3 -1.087 3.670 3.842 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.905 3.306 4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.867 3.702 1.623 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.996 4.927 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.947 4.307 1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.335 2.599 1.678 1.00 0.00 H new ATOM 33 N THR A 4 -4.397 1.205 2.616 1.00 0.00 N ATOM 34 CA THR A 4 -4.701 -0.158 2.218 1.00 0.00 C ATOM 35 C THR A 4 -5.184 -0.195 0.766 1.00 0.00 C ATOM 36 O THR A 4 -5.427 0.849 0.163 1.00 0.00 O ATOM 37 CB THR A 4 -5.718 -0.726 3.210 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.713 0.290 3.306 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.155 -0.831 4.629 1.00 0.00 C ATOM 0 H THR A 4 -5.159 1.869 2.481 1.00 0.00 H new ATOM 0 HA THR A 4 -3.810 -0.786 2.248 1.00 0.00 H new ATOM 0 HB THR A 4 -6.042 -1.711 2.874 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.414 0.004 3.929 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.917 -1.240 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.285 -1.487 4.628 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.862 0.159 4.978 1.00 0.00 H new ATOM 47 N CYS A 5 -5.309 -1.408 0.248 1.00 0.00 N ATOM 48 CA CYS A 5 -5.758 -1.595 -1.121 1.00 0.00 C ATOM 49 C CYS A 5 -6.695 -2.803 -1.159 1.00 0.00 C ATOM 50 O CYS A 5 -6.604 -3.634 -2.061 1.00 0.00 O ATOM 51 CB CYS A 5 -4.581 -1.753 -2.086 1.00 0.00 C ATOM 52 SG CYS A 5 -3.818 -3.416 -2.098 1.00 0.00 S ATOM 0 H CYS A 5 -5.107 -2.271 0.752 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.298 -0.708 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.922 -1.517 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.817 -1.020 -1.828 1.00 0.00 H new ATOM 57 N THR A 6 -7.572 -2.864 -0.168 1.00 0.00 N ATOM 58 CA THR A 6 -8.524 -3.958 -0.078 1.00 0.00 C ATOM 59 C THR A 6 -9.198 -4.192 -1.431 1.00 0.00 C ATOM 60 O THR A 6 -9.605 -5.311 -1.740 1.00 0.00 O ATOM 61 CB THR A 6 -9.512 -3.633 1.045 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.922 -4.214 2.205 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.839 -4.377 0.890 1.00 0.00 C ATOM 0 H THR A 6 -7.643 -2.174 0.580 1.00 0.00 H new ATOM 0 HA THR A 6 -8.026 -4.896 0.168 1.00 0.00 H new ATOM 0 HB THR A 6 -9.698 -2.559 1.066 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.496 -4.049 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.503 -4.111 1.712 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.303 -4.099 -0.056 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.657 -5.452 0.904 1.00 0.00 H new ATOM 71 N LEU A 7 -9.296 -3.118 -2.201 1.00 0.00 N ATOM 72 CA LEU A 7 -9.914 -3.193 -3.514 1.00 0.00 C ATOM 73 C LEU A 7 -8.846 -3.528 -4.556 1.00 0.00 C ATOM 74 O LEU A 7 -9.151 -4.111 -5.597 1.00 0.00 O ATOM 75 CB LEU A 7 -10.686 -1.908 -3.816 1.00 0.00 C ATOM 76 CG LEU A 7 -11.269 -1.175 -2.606 1.00 0.00 C ATOM 77 CD1 LEU A 7 -12.012 0.092 -3.037 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.156 -2.106 -1.775 1.00 0.00 C ATOM 0 H LEU A 7 -8.958 -2.192 -1.941 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.652 -3.995 -3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.022 -1.224 -4.344 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.502 -2.150 -4.497 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.444 -0.862 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.416 0.594 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.322 0.761 -3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.827 -0.175 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.557 -1.560 -0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.978 -2.471 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.565 -2.950 -1.420 1.00 0.00 H new ATOM 90 N GLY A 8 -7.658 -3.128 -4.260 1.00 0.00 N ATOM 91 CA GLY A 8 -6.523 -3.397 -5.126 1.00 0.00 C ATOM 92 C GLY A 8 -5.906 -2.096 -5.642 1.00 0.00 C ATOM 93 O GLY A 8 -5.204 -2.095 -6.652 1.00 0.00 O ATOM 0 H GLY A 8 -7.428 -2.604 -3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.772 -3.968 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.841 -4.012 -5.968 1.00 0.00 H new ATOM 97 N THR A 9 -6.190 -1.018 -4.925 1.00 0.00 N ATOM 98 CA THR A 9 -5.672 0.287 -5.298 1.00 0.00 C ATOM 99 C THR A 9 -5.021 0.967 -4.092 1.00 0.00 C ATOM 100 O THR A 9 -5.324 0.631 -2.947 1.00 0.00 O ATOM 101 CB THR A 9 -6.820 1.096 -5.904 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.171 0.374 -7.081 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.364 2.460 -6.427 1.00 0.00 C ATOM 0 H THR A 9 -6.772 -1.022 -4.088 1.00 0.00 H new ATOM 0 HA THR A 9 -4.885 0.200 -6.047 1.00 0.00 H new ATOM 0 HB THR A 9 -7.599 1.236 -5.155 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.910 0.829 -7.536 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.217 2.993 -6.846 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.941 3.041 -5.608 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.609 2.319 -7.200 1.00 0.00 H new ATOM 111 N CYS A 10 -4.139 1.909 -4.388 1.00 0.00 N ATOM 112 CA CYS A 10 -3.442 2.638 -3.342 1.00 0.00 C ATOM 113 C CYS A 10 -3.631 4.135 -3.593 1.00 0.00 C ATOM 114 O CYS A 10 -3.707 4.572 -4.741 1.00 0.00 O ATOM 115 CB CYS A 10 -1.962 2.254 -3.274 1.00 0.00 C ATOM 116 SG CYS A 10 -1.629 0.618 -2.523 1.00 0.00 S ATOM 0 H CYS A 10 -3.890 2.185 -5.338 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.863 2.377 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.551 2.265 -4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.429 3.015 -2.704 1.00 0.00 H new ATOM 121 N TYR A 11 -3.702 4.882 -2.500 1.00 0.00 N ATOM 122 CA TYR A 11 -3.881 6.321 -2.587 1.00 0.00 C ATOM 123 C TYR A 11 -2.531 7.041 -2.609 1.00 0.00 C ATOM 124 O TYR A 11 -2.352 8.010 -3.346 1.00 0.00 O ATOM 125 CB TYR A 11 -4.642 6.729 -1.325 1.00 0.00 C ATOM 126 CG TYR A 11 -6.156 6.523 -1.417 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.666 5.481 -2.164 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.009 7.380 -0.754 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.090 5.288 -2.251 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.434 7.188 -0.840 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.904 6.150 -1.585 1.00 0.00 C ATOM 132 OH TYR A 11 -10.249 5.969 -1.667 1.00 0.00 O ATOM 0 H TYR A 11 -3.639 4.517 -1.550 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.414 6.587 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.258 6.156 -0.481 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.441 7.780 -1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.997 4.810 -2.683 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.608 8.195 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.503 4.477 -2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.113 7.852 -0.326 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.705 6.659 -1.140 1.00 0.00 H new ATOM 142 N THR A 12 -1.615 6.540 -1.793 1.00 0.00 N ATOM 143 CA THR A 12 -0.287 7.123 -1.710 1.00 0.00 C ATOM 144 C THR A 12 0.600 6.593 -2.838 1.00 0.00 C ATOM 145 O THR A 12 0.970 5.421 -2.844 1.00 0.00 O ATOM 146 CB THR A 12 0.269 6.835 -0.315 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.630 7.507 0.564 1.00 0.00 O ATOM 148 CG2 THR A 12 1.614 7.521 -0.067 1.00 0.00 C ATOM 0 H THR A 12 -1.767 5.736 -1.183 1.00 0.00 H new ATOM 0 HA THR A 12 -0.321 8.204 -1.846 1.00 0.00 H new ATOM 0 HB THR A 12 0.381 5.759 -0.185 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.344 7.371 1.491 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.964 7.284 0.938 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.342 7.169 -0.797 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.495 8.600 -0.164 1.00 0.00 H new ATOM 156 N GLN A 13 0.915 7.485 -3.767 1.00 0.00 N ATOM 157 CA GLN A 13 1.752 7.122 -4.899 1.00 0.00 C ATOM 158 C GLN A 13 3.118 6.636 -4.414 1.00 0.00 C ATOM 159 O GLN A 13 3.574 7.023 -3.339 1.00 0.00 O ATOM 160 CB GLN A 13 1.900 8.295 -5.869 1.00 0.00 C ATOM 161 CG GLN A 13 2.437 7.824 -7.222 1.00 0.00 C ATOM 162 CD GLN A 13 1.843 8.647 -8.366 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.704 8.469 -8.767 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.674 9.557 -8.866 1.00 0.00 N ATOM 0 H GLN A 13 0.606 8.457 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 13 1.268 6.307 -5.437 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.934 8.782 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.574 9.039 -5.445 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.524 7.908 -7.235 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.197 6.770 -7.365 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.615 9.654 -8.484 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.371 10.158 -9.632 1.00 0.00 H new ATOM 173 N GLY A 14 3.736 5.794 -5.230 1.00 0.00 N ATOM 174 CA GLY A 14 5.041 5.250 -4.897 1.00 0.00 C ATOM 175 C GLY A 14 4.908 3.976 -4.061 1.00 0.00 C ATOM 176 O GLY A 14 5.860 3.207 -3.938 1.00 0.00 O ATOM 0 H GLY A 14 3.356 5.475 -6.121 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.592 5.033 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.618 5.992 -4.346 1.00 0.00 H new ATOM 180 N CYS A 15 3.720 3.793 -3.506 1.00 0.00 N ATOM 181 CA CYS A 15 3.449 2.625 -2.684 1.00 0.00 C ATOM 182 C CYS A 15 2.730 1.586 -3.547 1.00 0.00 C ATOM 183 O CYS A 15 1.798 1.918 -4.277 1.00 0.00 O ATOM 184 CB CYS A 15 2.642 2.986 -1.435 1.00 0.00 C ATOM 185 SG CYS A 15 3.648 3.425 0.029 1.00 0.00 S ATOM 0 H CYS A 15 2.933 4.434 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 15 4.388 2.208 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.987 3.824 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.001 2.143 -1.178 1.00 0.00 H new ATOM 190 N THR A 16 3.193 0.349 -3.434 1.00 0.00 N ATOM 191 CA THR A 16 2.606 -0.741 -4.194 1.00 0.00 C ATOM 192 C THR A 16 1.460 -1.382 -3.409 1.00 0.00 C ATOM 193 O THR A 16 1.520 -1.483 -2.185 1.00 0.00 O ATOM 194 CB THR A 16 3.722 -1.724 -4.551 1.00 0.00 C ATOM 195 OG1 THR A 16 4.611 -1.658 -3.439 1.00 0.00 O ATOM 196 CG2 THR A 16 4.569 -1.245 -5.732 1.00 0.00 C ATOM 0 H THR A 16 3.967 0.078 -2.828 1.00 0.00 H new ATOM 0 HA THR A 16 2.161 -0.381 -5.122 1.00 0.00 H new ATOM 0 HB THR A 16 3.288 -2.696 -4.786 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.320 -1.008 -3.626 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.346 -1.979 -5.944 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.934 -1.125 -6.610 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.031 -0.289 -5.485 1.00 0.00 H new ATOM 204 N CYS A 17 0.441 -1.800 -4.147 1.00 0.00 N ATOM 205 CA CYS A 17 -0.718 -2.428 -3.536 1.00 0.00 C ATOM 206 C CYS A 17 -0.358 -3.879 -3.206 1.00 0.00 C ATOM 207 O CYS A 17 -0.547 -4.773 -4.029 1.00 0.00 O ATOM 208 CB CYS A 17 -1.951 -2.338 -4.436 1.00 0.00 C ATOM 209 SG CYS A 17 -3.265 -3.558 -4.063 1.00 0.00 S ATOM 0 H CYS A 17 0.395 -1.716 -5.162 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.980 -1.900 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.371 -1.336 -4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.638 -2.468 -5.472 1.00 0.00 H new ATOM 214 N SER A 18 0.153 -4.067 -1.998 1.00 0.00 N ATOM 215 CA SER A 18 0.418 -5.406 -1.498 1.00 0.00 C ATOM 216 C SER A 18 -0.758 -5.891 -0.649 1.00 0.00 C ATOM 217 O SER A 18 -0.641 -6.011 0.570 1.00 0.00 O ATOM 218 CB SER A 18 1.712 -5.443 -0.682 1.00 0.00 C ATOM 219 OG SER A 18 2.643 -4.453 -1.112 1.00 0.00 O ATOM 0 H SER A 18 0.391 -3.315 -1.351 1.00 0.00 H new ATOM 0 HA SER A 18 0.539 -6.072 -2.353 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.480 -5.289 0.372 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.167 -6.430 -0.768 1.00 0.00 H new ATOM 0 HG SER A 18 3.519 -4.868 -1.255 1.00 0.00 H new ATOM 225 N TRP A 19 -1.867 -6.155 -1.325 1.00 0.00 N ATOM 226 CA TRP A 19 -3.098 -6.502 -0.638 1.00 0.00 C ATOM 227 C TRP A 19 -2.733 -7.306 0.611 1.00 0.00 C ATOM 228 O TRP A 19 -1.773 -8.075 0.600 1.00 0.00 O ATOM 229 CB TRP A 19 -4.054 -7.249 -1.570 1.00 0.00 C ATOM 230 CG TRP A 19 -5.497 -7.308 -1.065 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.546 -6.581 -1.474 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.011 -8.175 -0.032 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.693 -6.915 -0.784 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.358 -7.915 0.122 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.359 -9.147 0.747 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.167 -8.584 1.047 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.183 -9.808 1.667 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.540 -9.558 1.834 1.00 0.00 C ATOM 0 H TRP A 19 -1.938 -6.135 -2.342 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.633 -5.604 -0.330 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.042 -6.768 -2.548 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.687 -8.266 -1.711 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.499 -5.828 -2.247 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.617 -6.504 -0.915 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.307 -9.367 0.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.219 -8.361 1.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.732 -10.566 2.291 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.108 -10.112 2.567 1.00 0.00 H new ATOM 249 N PRO A 20 -3.537 -7.095 1.687 1.00 0.00 N ATOM 250 CA PRO A 20 -4.531 -6.035 1.681 1.00 0.00 C ATOM 251 C PRO A 20 -3.873 -4.665 1.860 1.00 0.00 C ATOM 252 O PRO A 20 -4.487 -3.636 1.582 1.00 0.00 O ATOM 253 CB PRO A 20 -5.488 -6.386 2.808 1.00 0.00 C ATOM 254 CG PRO A 20 -4.742 -7.366 3.698 1.00 0.00 C ATOM 255 CD PRO A 20 -3.523 -7.856 2.933 1.00 0.00 C ATOM 0 HA PRO A 20 -5.063 -5.963 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.778 -5.495 3.365 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.404 -6.831 2.419 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.441 -6.884 4.628 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.386 -8.203 3.967 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.606 -7.679 3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.579 -8.928 2.743 1.00 0.00 H new ATOM 263 N ILE A 21 -2.633 -4.696 2.324 1.00 0.00 N ATOM 264 CA ILE A 21 -1.955 -3.477 2.732 1.00 0.00 C ATOM 265 C ILE A 21 -1.123 -2.945 1.563 1.00 0.00 C ATOM 266 O ILE A 21 -0.859 -3.669 0.605 1.00 0.00 O ATOM 267 CB ILE A 21 -1.143 -3.717 4.007 1.00 0.00 C ATOM 268 CG1 ILE A 21 -2.047 -4.164 5.157 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.319 -2.480 4.372 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.876 -2.994 5.689 1.00 0.00 C ATOM 0 H ILE A 21 -2.079 -5.546 2.427 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.680 -2.704 2.985 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.440 -4.528 3.817 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.710 -4.959 4.815 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.440 -4.580 5.961 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.249 -2.676 5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.368 -2.247 3.558 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.986 -1.634 4.536 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.510 -3.339 6.506 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.210 -2.212 6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.500 -2.596 4.889 1.00 0.00 H new ATOM 282 N CYS A 22 -0.733 -1.684 1.682 1.00 0.00 N ATOM 283 CA CYS A 22 0.173 -1.088 0.716 1.00 0.00 C ATOM 284 C CYS A 22 1.579 -1.077 1.319 1.00 0.00 C ATOM 285 O CYS A 22 1.739 -0.889 2.524 1.00 0.00 O ATOM 286 CB CYS A 22 -0.282 0.313 0.303 1.00 0.00 C ATOM 287 SG CYS A 22 -1.847 0.365 -0.643 1.00 0.00 S ATOM 0 H CYS A 22 -1.028 -1.059 2.432 1.00 0.00 H new ATOM 0 HA CYS A 22 0.176 -1.682 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.396 0.922 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.504 0.773 -0.296 1.00 0.00 H new ATOM 292 N LYS A 23 2.562 -1.281 0.453 1.00 0.00 N ATOM 293 CA LYS A 23 3.949 -1.297 0.886 1.00 0.00 C ATOM 294 C LYS A 23 4.769 -0.368 -0.012 1.00 0.00 C ATOM 295 O LYS A 23 4.407 -0.134 -1.163 1.00 0.00 O ATOM 296 CB LYS A 23 4.478 -2.731 0.936 1.00 0.00 C ATOM 297 CG LYS A 23 4.105 -3.409 2.255 1.00 0.00 C ATOM 298 CD LYS A 23 2.618 -3.768 2.285 1.00 0.00 C ATOM 299 CE LYS A 23 2.401 -5.153 2.898 1.00 0.00 C ATOM 300 NZ LYS A 23 2.915 -5.193 4.286 1.00 0.00 N ATOM 0 H LYS A 23 2.425 -1.436 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 23 4.036 -0.915 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.070 -3.302 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.562 -2.727 0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.703 -4.311 2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.340 -2.746 3.088 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.072 -3.022 2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.215 -3.747 1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.339 -5.398 2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.907 -5.907 2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.948 -6.179 4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.872 -4.786 4.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.287 -4.642 4.905 1.00 0.00 H new ATOM 313 N ARG A 24 5.858 0.136 0.550 1.00 0.00 N ATOM 314 CA ARG A 24 6.733 1.033 -0.185 1.00 0.00 C ATOM 315 C ARG A 24 8.115 0.401 -0.362 1.00 0.00 C ATOM 316 O ARG A 24 8.925 0.404 0.564 1.00 0.00 O ATOM 317 CB ARG A 24 6.881 2.373 0.537 1.00 0.00 C ATOM 318 CG ARG A 24 7.156 3.504 -0.455 1.00 0.00 C ATOM 319 CD ARG A 24 7.750 4.723 0.253 1.00 0.00 C ATOM 320 NE ARG A 24 8.423 5.602 -0.729 1.00 0.00 N ATOM 321 CZ ARG A 24 7.781 6.470 -1.524 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.448 6.579 -1.457 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.473 7.226 -2.386 1.00 0.00 N ATOM 0 H ARG A 24 6.154 -0.060 1.506 1.00 0.00 H new ATOM 0 HA ARG A 24 6.282 1.208 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.972 2.590 1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.695 2.313 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.843 3.157 -1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.230 3.786 -0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.963 5.274 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.462 4.401 1.013 1.00 0.00 H new ATOM 0 HE ARG A 24 9.438 5.544 -0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.921 6.002 -0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.959 7.239 -2.062 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.488 7.141 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.985 7.886 -2.991 1.00 0.00 H new ATOM 337 N ASN A 25 8.341 -0.126 -1.556 1.00 0.00 N ATOM 338 CA ASN A 25 9.611 -0.761 -1.866 1.00 0.00 C ATOM 339 C ASN A 25 9.799 -1.983 -0.964 1.00 0.00 C ATOM 340 O ASN A 25 10.926 -2.409 -0.717 1.00 0.00 O ATOM 341 CB ASN A 25 10.779 0.195 -1.617 1.00 0.00 C ATOM 342 CG ASN A 25 11.107 1.002 -2.874 1.00 0.00 C ATOM 343 OD1 ASN A 25 12.121 0.807 -3.522 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.192 1.917 -3.182 1.00 0.00 N ATOM 0 H ASN A 25 7.666 -0.126 -2.321 1.00 0.00 H new ATOM 0 HA ASN A 25 9.597 -1.048 -2.917 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.531 0.873 -0.800 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.657 -0.371 -1.305 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.318 2.507 -4.004 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.365 2.028 -2.596 1.00 0.00 H new ATOM 351 N GLY A 26 8.678 -2.512 -0.497 1.00 0.00 N ATOM 352 CA GLY A 26 8.705 -3.676 0.372 1.00 0.00 C ATOM 353 C GLY A 26 8.759 -3.261 1.844 1.00 0.00 C ATOM 354 O GLY A 26 9.524 -3.826 2.623 1.00 0.00 O ATOM 0 H GLY A 26 7.745 -2.156 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.820 -4.287 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.571 -4.293 0.132 1.00 0.00 H new ATOM 358 N LEU A 27 7.938 -2.277 2.178 1.00 0.00 N ATOM 359 CA LEU A 27 7.882 -1.779 3.543 1.00 0.00 C ATOM 360 C LEU A 27 6.470 -1.269 3.838 1.00 0.00 C ATOM 361 O LEU A 27 5.980 -0.363 3.166 1.00 0.00 O ATOM 362 CB LEU A 27 8.975 -0.735 3.777 1.00 0.00 C ATOM 363 CG LEU A 27 10.398 -1.157 3.403 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.327 0.056 3.324 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.924 -2.221 4.368 1.00 0.00 C ATOM 0 H LEU A 27 7.306 -1.811 1.528 1.00 0.00 H new ATOM 0 HA LEU A 27 8.085 -2.583 4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.722 0.160 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.965 -0.458 4.831 1.00 0.00 H new ATOM 0 HG LEU A 27 10.372 -1.607 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.332 -0.272 3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.958 0.748 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.354 0.557 4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.937 -2.504 4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.933 -1.820 5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.278 -3.098 4.330 1.00 0.00 H new ATOM 377 N PRO A 28 5.840 -1.889 4.872 1.00 0.00 N ATOM 378 CA PRO A 28 4.494 -1.507 5.264 1.00 0.00 C ATOM 379 C PRO A 28 4.501 -0.177 6.021 1.00 0.00 C ATOM 380 O PRO A 28 3.977 -0.088 7.130 1.00 0.00 O ATOM 381 CB PRO A 28 3.986 -2.666 6.106 1.00 0.00 C ATOM 382 CG PRO A 28 5.221 -3.440 6.539 1.00 0.00 C ATOM 383 CD PRO A 28 6.389 -2.966 5.691 1.00 0.00 C ATOM 0 HA PRO A 28 3.839 -1.335 4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.428 -2.306 6.970 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.310 -3.299 5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.425 -3.273 7.597 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.065 -4.511 6.410 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.211 -2.611 6.312 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.782 -3.773 5.072 1.00 0.00 H new ATOM 391 N VAL A 29 5.099 0.823 5.390 1.00 0.00 N ATOM 392 CA VAL A 29 5.179 2.144 5.989 1.00 0.00 C ATOM 393 C VAL A 29 4.313 3.117 5.189 1.00 0.00 C ATOM 394 O VAL A 29 4.608 4.310 5.126 1.00 0.00 O ATOM 395 CB VAL A 29 6.641 2.586 6.086 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.228 2.846 4.698 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.783 3.818 6.981 1.00 0.00 C ATOM 0 H VAL A 29 5.533 0.745 4.470 1.00 0.00 H new ATOM 0 HA VAL A 29 4.790 2.125 7.007 1.00 0.00 H new ATOM 0 HB VAL A 29 7.207 1.774 6.542 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.268 3.159 4.795 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.178 1.933 4.105 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.658 3.632 4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.832 4.111 7.033 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.197 4.638 6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.422 3.584 7.982 1.00 0.00 H new TER 407 VAL A 29