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+ -167:sc=-0.00182 (180deg=-0.0247) 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= -0.0195 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 42:sc= 0.337 USER MOD Single : A 18 SER OG : rot -130:sc= -1.27 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0304) USER MOD Single : A 25 ASN : amide:sc= -0.0484 X(o=-0.048,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.249 2.768 4.530 1.00 0.00 N ATOM 2 CA CYS A 1 2.213 3.494 3.815 1.00 0.00 C ATOM 3 C CYS A 1 1.043 3.731 4.772 1.00 0.00 C ATOM 4 O CYS A 1 0.550 4.852 4.889 1.00 0.00 O ATOM 5 CB CYS A 1 1.775 2.754 2.549 1.00 0.00 C ATOM 6 SG CYS A 1 3.143 2.239 1.448 1.00 0.00 S ATOM 0 H3 CYS A 1 4.131 2.788 3.979 1.00 0.00 H new ATOM 0 HA CYS A 1 2.605 4.454 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.209 1.869 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.097 3.396 1.987 1.00 0.00 H new ATOM 11 N GLY A 2 0.633 2.657 5.431 1.00 0.00 N ATOM 12 CA GLY A 2 -0.469 2.734 6.374 1.00 0.00 C ATOM 13 C GLY A 2 -1.808 2.500 5.672 1.00 0.00 C ATOM 14 O GLY A 2 -2.734 1.946 6.262 1.00 0.00 O ATOM 0 H GLY A 2 1.044 1.729 5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.332 1.992 7.160 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.473 3.712 6.856 1.00 0.00 H new ATOM 18 N GLU A 3 -1.869 2.936 4.422 1.00 0.00 N ATOM 19 CA GLU A 3 -3.079 2.781 3.633 1.00 0.00 C ATOM 20 C GLU A 3 -3.276 1.314 3.245 1.00 0.00 C ATOM 21 O GLU A 3 -2.354 0.509 3.360 1.00 0.00 O ATOM 22 CB GLU A 3 -3.044 3.676 2.393 1.00 0.00 C ATOM 23 CG GLU A 3 -4.315 3.508 1.559 1.00 0.00 C ATOM 24 CD GLU A 3 -4.412 4.591 0.482 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.433 5.358 0.359 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.462 4.626 -0.195 1.00 0.00 O ATOM 0 H GLU A 3 -1.099 3.397 3.936 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.928 3.093 4.242 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.938 4.718 2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.172 3.430 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.320 2.524 1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.189 3.557 2.208 1.00 0.00 H new ATOM 33 N THR A 4 -4.485 1.011 2.793 1.00 0.00 N ATOM 34 CA THR A 4 -4.814 -0.344 2.387 1.00 0.00 C ATOM 35 C THR A 4 -5.459 -0.344 1.000 1.00 0.00 C ATOM 36 O THR A 4 -6.105 0.628 0.612 1.00 0.00 O ATOM 37 CB THR A 4 -5.702 -0.959 3.471 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.537 0.118 3.888 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.918 -1.332 4.729 1.00 0.00 C ATOM 0 H THR A 4 -5.248 1.681 2.699 1.00 0.00 H new ATOM 0 HA THR A 4 -3.918 -0.958 2.293 1.00 0.00 H new ATOM 0 HB THR A 4 -6.195 -1.847 3.075 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.147 -0.193 4.589 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.596 -1.764 5.465 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.147 -2.059 4.475 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.451 -0.439 5.145 1.00 0.00 H new ATOM 47 N CYS A 5 -5.260 -1.445 0.290 1.00 0.00 N ATOM 48 CA CYS A 5 -5.815 -1.584 -1.045 1.00 0.00 C ATOM 49 C CYS A 5 -6.751 -2.794 -1.054 1.00 0.00 C ATOM 50 O CYS A 5 -6.714 -3.605 -1.978 1.00 0.00 O ATOM 51 CB CYS A 5 -4.716 -1.704 -2.104 1.00 0.00 C ATOM 52 SG CYS A 5 -3.932 -3.354 -2.211 1.00 0.00 S ATOM 0 H CYS A 5 -4.722 -2.249 0.614 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.380 -0.688 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.139 -1.454 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.945 -0.964 -1.893 1.00 0.00 H new ATOM 57 N THR A 6 -7.568 -2.877 -0.014 1.00 0.00 N ATOM 58 CA THR A 6 -8.512 -3.974 0.110 1.00 0.00 C ATOM 59 C THR A 6 -9.236 -4.207 -1.217 1.00 0.00 C ATOM 60 O THR A 6 -9.702 -5.313 -1.489 1.00 0.00 O ATOM 61 CB THR A 6 -9.457 -3.656 1.270 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.826 -4.245 2.404 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.791 -4.397 1.160 1.00 0.00 C ATOM 0 H THR A 6 -7.595 -2.202 0.750 1.00 0.00 H new ATOM 0 HA THR A 6 -8.002 -4.911 0.335 1.00 0.00 H new ATOM 0 HB THR A 6 -9.640 -2.582 1.304 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.372 -4.085 3.202 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.424 -4.135 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.290 -4.112 0.234 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.611 -5.472 1.160 1.00 0.00 H new ATOM 71 N LEU A 7 -9.309 -3.148 -2.008 1.00 0.00 N ATOM 72 CA LEU A 7 -9.969 -3.222 -3.301 1.00 0.00 C ATOM 73 C LEU A 7 -8.941 -3.584 -4.374 1.00 0.00 C ATOM 74 O LEU A 7 -9.272 -4.236 -5.363 1.00 0.00 O ATOM 75 CB LEU A 7 -10.730 -1.927 -3.590 1.00 0.00 C ATOM 76 CG LEU A 7 -11.288 -1.190 -2.371 1.00 0.00 C ATOM 77 CD1 LEU A 7 -12.027 0.083 -2.789 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.170 -2.113 -1.527 1.00 0.00 C ATOM 0 H LEU A 7 -8.922 -2.233 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.720 -4.012 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.065 -1.250 -4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.558 -2.157 -4.261 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.450 -0.885 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.413 0.587 -1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.340 0.747 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.855 -0.177 -3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.553 -1.564 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.004 -2.471 -2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.581 -2.963 -1.182 1.00 0.00 H new ATOM 90 N GLY A 8 -7.755 -3.114 -4.176 1.00 0.00 N ATOM 91 CA GLY A 8 -6.650 -3.408 -5.072 1.00 0.00 C ATOM 92 C GLY A 8 -6.051 -2.122 -5.644 1.00 0.00 C ATOM 93 O GLY A 8 -5.364 -2.153 -6.664 1.00 0.00 O ATOM 0 H GLY A 8 -7.508 -2.512 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.881 -3.965 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.996 -4.045 -5.886 1.00 0.00 H new ATOM 97 N THR A 9 -6.333 -1.020 -4.964 1.00 0.00 N ATOM 98 CA THR A 9 -5.831 0.274 -5.391 1.00 0.00 C ATOM 99 C THR A 9 -5.204 1.019 -4.212 1.00 0.00 C ATOM 100 O THR A 9 -5.555 0.771 -3.060 1.00 0.00 O ATOM 101 CB THR A 9 -6.985 1.035 -6.047 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.411 0.178 -7.103 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.517 2.304 -6.764 1.00 0.00 C ATOM 0 H THR A 9 -6.904 -0.997 -4.119 1.00 0.00 H new ATOM 0 HA THR A 9 -5.034 0.166 -6.126 1.00 0.00 H new ATOM 0 HB THR A 9 -7.724 1.297 -5.289 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.159 0.594 -7.581 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.375 2.806 -7.212 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.039 2.972 -6.047 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.803 2.039 -7.544 1.00 0.00 H new ATOM 111 N CYS A 10 -4.287 1.918 -4.541 1.00 0.00 N ATOM 112 CA CYS A 10 -3.609 2.701 -3.522 1.00 0.00 C ATOM 113 C CYS A 10 -3.694 4.177 -3.915 1.00 0.00 C ATOM 114 O CYS A 10 -3.577 4.519 -5.091 1.00 0.00 O ATOM 115 CB CYS A 10 -2.161 2.245 -3.331 1.00 0.00 C ATOM 116 SG CYS A 10 -1.971 0.606 -2.538 1.00 0.00 S ATOM 0 H CYS A 10 -3.998 2.121 -5.498 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.099 2.553 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.671 2.221 -4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.637 2.987 -2.729 1.00 0.00 H new ATOM 121 N TYR A 11 -3.899 5.013 -2.908 1.00 0.00 N ATOM 122 CA TYR A 11 -4.002 6.445 -3.133 1.00 0.00 C ATOM 123 C TYR A 11 -2.629 7.113 -3.051 1.00 0.00 C ATOM 124 O TYR A 11 -2.306 7.978 -3.865 1.00 0.00 O ATOM 125 CB TYR A 11 -4.887 6.986 -2.008 1.00 0.00 C ATOM 126 CG TYR A 11 -6.387 6.838 -2.269 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.866 5.721 -2.924 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.261 7.820 -1.852 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.278 5.581 -3.170 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.674 7.681 -2.098 1.00 0.00 C ATOM 131 CZ TYR A 11 -9.112 6.568 -2.745 1.00 0.00 C ATOM 132 OH TYR A 11 -10.446 6.436 -2.978 1.00 0.00 O ATOM 0 H TYR A 11 -3.997 4.726 -1.934 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.411 6.649 -4.122 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.637 6.468 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.658 8.041 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.182 4.952 -3.252 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.886 8.694 -1.341 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.666 4.712 -3.680 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.369 8.443 -1.776 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.920 7.215 -2.619 1.00 0.00 H new ATOM 142 N THR A 12 -1.857 6.688 -2.062 1.00 0.00 N ATOM 143 CA THR A 12 -0.525 7.234 -1.863 1.00 0.00 C ATOM 144 C THR A 12 0.420 6.748 -2.964 1.00 0.00 C ATOM 145 O THR A 12 0.769 5.570 -3.013 1.00 0.00 O ATOM 146 CB THR A 12 -0.063 6.854 -0.456 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.908 7.615 0.404 1.00 0.00 O ATOM 148 CG2 THR A 12 1.345 7.368 -0.143 1.00 0.00 C ATOM 0 H THR A 12 -2.129 5.971 -1.389 1.00 0.00 H new ATOM 0 HA THR A 12 -0.529 8.322 -1.937 1.00 0.00 H new ATOM 0 HB THR A 12 -0.087 5.770 -0.347 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.678 7.428 1.338 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.624 7.071 0.868 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.054 6.944 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.361 8.455 -0.219 1.00 0.00 H new ATOM 156 N GLN A 13 0.808 7.681 -3.822 1.00 0.00 N ATOM 157 CA GLN A 13 1.705 7.363 -4.919 1.00 0.00 C ATOM 158 C GLN A 13 3.057 6.892 -4.379 1.00 0.00 C ATOM 159 O GLN A 13 3.500 7.345 -3.325 1.00 0.00 O ATOM 160 CB GLN A 13 1.876 8.563 -5.854 1.00 0.00 C ATOM 161 CG GLN A 13 0.740 8.626 -6.877 1.00 0.00 C ATOM 162 CD GLN A 13 1.242 9.161 -8.220 1.00 0.00 C ATOM 163 OE1 GLN A 13 1.255 10.353 -8.478 1.00 0.00 O ATOM 164 NE2 GLN A 13 1.653 8.214 -9.060 1.00 0.00 N ATOM 0 H GLN A 13 0.517 8.658 -3.779 1.00 0.00 H new ATOM 0 HA GLN A 13 1.264 6.552 -5.499 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.896 9.483 -5.270 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.833 8.492 -6.371 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.313 7.632 -7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.058 9.267 -6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.615 7.234 -8.781 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.006 8.469 -9.983 1.00 0.00 H new ATOM 173 N GLY A 14 3.675 5.988 -5.127 1.00 0.00 N ATOM 174 CA GLY A 14 4.967 5.452 -4.736 1.00 0.00 C ATOM 175 C GLY A 14 4.802 4.185 -3.893 1.00 0.00 C ATOM 176 O GLY A 14 5.771 3.466 -3.650 1.00 0.00 O ATOM 0 H GLY A 14 3.304 5.614 -6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.556 5.227 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.519 6.201 -4.169 1.00 0.00 H new ATOM 180 N CYS A 15 3.569 3.952 -3.469 1.00 0.00 N ATOM 181 CA CYS A 15 3.265 2.785 -2.657 1.00 0.00 C ATOM 182 C CYS A 15 2.561 1.755 -3.542 1.00 0.00 C ATOM 183 O CYS A 15 1.622 2.089 -4.263 1.00 0.00 O ATOM 184 CB CYS A 15 2.427 3.153 -1.431 1.00 0.00 C ATOM 185 SG CYS A 15 3.395 3.637 0.044 1.00 0.00 S ATOM 0 H CYS A 15 2.769 4.551 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 15 4.189 2.357 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.761 3.974 -1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.796 2.303 -1.171 1.00 0.00 H new ATOM 190 N THR A 16 3.042 0.523 -3.458 1.00 0.00 N ATOM 191 CA THR A 16 2.470 -0.558 -4.243 1.00 0.00 C ATOM 192 C THR A 16 1.337 -1.236 -3.471 1.00 0.00 C ATOM 193 O THR A 16 1.399 -1.355 -2.247 1.00 0.00 O ATOM 194 CB THR A 16 3.602 -1.514 -4.625 1.00 0.00 C ATOM 195 OG1 THR A 16 4.484 -1.473 -3.506 1.00 0.00 O ATOM 196 CG2 THR A 16 4.447 -0.986 -5.786 1.00 0.00 C ATOM 0 H THR A 16 3.821 0.250 -2.859 1.00 0.00 H new ATOM 0 HA THR A 16 2.017 -0.184 -5.161 1.00 0.00 H new ATOM 0 HB THR A 16 3.183 -2.484 -4.893 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.961 -1.485 -2.677 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.236 -1.702 -6.017 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.814 -0.847 -6.663 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.894 -0.032 -5.506 1.00 0.00 H new ATOM 204 N CYS A 17 0.328 -1.662 -4.215 1.00 0.00 N ATOM 205 CA CYS A 17 -0.818 -2.325 -3.616 1.00 0.00 C ATOM 206 C CYS A 17 -0.434 -3.777 -3.322 1.00 0.00 C ATOM 207 O CYS A 17 -0.631 -4.656 -4.159 1.00 0.00 O ATOM 208 CB CYS A 17 -2.056 -2.232 -4.509 1.00 0.00 C ATOM 209 SG CYS A 17 -3.370 -3.448 -4.129 1.00 0.00 S ATOM 0 H CYS A 17 0.280 -1.561 -5.229 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.084 -1.825 -2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.473 -1.229 -4.424 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.749 -2.363 -5.547 1.00 0.00 H new ATOM 214 N SER A 18 0.108 -3.983 -2.131 1.00 0.00 N ATOM 215 CA SER A 18 0.407 -5.327 -1.667 1.00 0.00 C ATOM 216 C SER A 18 -0.737 -5.845 -0.792 1.00 0.00 C ATOM 217 O SER A 18 -0.575 -6.004 0.417 1.00 0.00 O ATOM 218 CB SER A 18 1.726 -5.362 -0.892 1.00 0.00 C ATOM 219 OG SER A 18 2.639 -4.366 -1.347 1.00 0.00 O ATOM 0 H SER A 18 0.348 -3.241 -1.473 1.00 0.00 H new ATOM 0 HA SER A 18 0.512 -5.974 -2.538 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.527 -5.214 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.182 -6.347 -0.996 1.00 0.00 H new ATOM 0 HG SER A 18 3.512 -4.777 -1.520 1.00 0.00 H new ATOM 225 N TRP A 19 -1.867 -6.092 -1.438 1.00 0.00 N ATOM 226 CA TRP A 19 -3.072 -6.468 -0.718 1.00 0.00 C ATOM 227 C TRP A 19 -2.658 -7.312 0.490 1.00 0.00 C ATOM 228 O TRP A 19 -1.696 -8.074 0.419 1.00 0.00 O ATOM 229 CB TRP A 19 -4.059 -7.189 -1.639 1.00 0.00 C ATOM 230 CG TRP A 19 -5.483 -7.267 -1.087 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.549 -6.537 -1.447 1.00 0.00 C ATOM 232 CD2 TRP A 19 -5.958 -8.156 -0.055 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.670 -6.891 -0.726 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.300 -7.906 0.149 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.276 -9.139 0.684 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.076 -8.598 1.087 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.065 -9.822 1.618 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.417 -9.582 1.833 1.00 0.00 C ATOM 0 H TRP A 19 -1.974 -6.039 -2.451 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.599 -5.583 -0.361 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.081 -6.678 -2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.696 -8.200 -1.823 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.532 -5.769 -2.206 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.600 -6.483 -0.818 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.226 -9.351 0.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.125 -8.384 1.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.590 -10.588 2.212 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.957 -10.153 2.573 1.00 0.00 H new ATOM 249 N PRO A 20 -3.425 -7.140 1.600 1.00 0.00 N ATOM 250 CA PRO A 20 -4.423 -6.086 1.666 1.00 0.00 C ATOM 251 C PRO A 20 -3.765 -4.720 1.868 1.00 0.00 C ATOM 252 O PRO A 20 -4.395 -3.685 1.656 1.00 0.00 O ATOM 253 CB PRO A 20 -5.337 -6.480 2.814 1.00 0.00 C ATOM 254 CG PRO A 20 -4.556 -7.487 3.642 1.00 0.00 C ATOM 255 CD PRO A 20 -3.363 -7.944 2.818 1.00 0.00 C ATOM 0 HA PRO A 20 -4.990 -5.985 0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.610 -5.611 3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.265 -6.915 2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.224 -7.036 4.577 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.187 -8.337 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.427 -7.782 3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.421 -9.009 2.593 1.00 0.00 H new ATOM 263 N ILE A 21 -2.504 -4.760 2.276 1.00 0.00 N ATOM 264 CA ILE A 21 -1.815 -3.553 2.698 1.00 0.00 C ATOM 265 C ILE A 21 -1.047 -2.969 1.511 1.00 0.00 C ATOM 266 O ILE A 21 -0.762 -3.673 0.544 1.00 0.00 O ATOM 267 CB ILE A 21 -0.939 -3.836 3.920 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.793 -4.205 5.134 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.007 -2.656 4.211 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.380 -2.955 5.792 1.00 0.00 C ATOM 0 H ILE A 21 -1.942 -5.610 2.323 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.531 -2.796 3.018 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.309 -4.697 3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.599 -4.871 4.827 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.187 -4.750 5.857 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.605 -2.882 5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.639 -2.482 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.601 -1.763 4.406 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.983 -3.246 6.652 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.571 -2.302 6.120 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.005 -2.425 5.073 1.00 0.00 H new ATOM 282 N CYS A 22 -0.733 -1.687 1.623 1.00 0.00 N ATOM 283 CA CYS A 22 0.107 -1.032 0.635 1.00 0.00 C ATOM 284 C CYS A 22 1.523 -0.925 1.203 1.00 0.00 C ATOM 285 O CYS A 22 1.721 -0.385 2.289 1.00 0.00 O ATOM 286 CB CYS A 22 -0.452 0.334 0.235 1.00 0.00 C ATOM 287 SG CYS A 22 -2.016 0.277 -0.713 1.00 0.00 S ATOM 0 H CYS A 22 -1.046 -1.084 2.384 1.00 0.00 H new ATOM 0 HA CYS A 22 0.128 -1.625 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.612 0.924 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.297 0.858 -0.359 1.00 0.00 H new ATOM 292 N LYS A 23 2.472 -1.449 0.440 1.00 0.00 N ATOM 293 CA LYS A 23 3.865 -1.419 0.854 1.00 0.00 C ATOM 294 C LYS A 23 4.643 -0.466 -0.056 1.00 0.00 C ATOM 295 O LYS A 23 4.180 -0.124 -1.144 1.00 0.00 O ATOM 296 CB LYS A 23 4.442 -2.835 0.896 1.00 0.00 C ATOM 297 CG LYS A 23 4.287 -3.450 2.290 1.00 0.00 C ATOM 298 CD LYS A 23 3.021 -4.305 2.373 1.00 0.00 C ATOM 299 CE LYS A 23 3.041 -5.193 3.618 1.00 0.00 C ATOM 300 NZ LYS A 23 3.921 -6.365 3.405 1.00 0.00 N ATOM 0 H LYS A 23 2.304 -1.896 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 23 3.952 -1.033 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.935 -3.460 0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.496 -2.810 0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.159 -4.062 2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.246 -2.659 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.143 -3.660 2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.937 -4.925 1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.391 -4.619 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.030 -5.527 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.819 -7.025 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.653 -6.845 2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.910 -6.050 3.341 1.00 0.00 H new ATOM 313 N ARG A 24 5.810 -0.063 0.422 1.00 0.00 N ATOM 314 CA ARG A 24 6.657 0.844 -0.335 1.00 0.00 C ATOM 315 C ARG A 24 8.079 0.288 -0.431 1.00 0.00 C ATOM 316 O ARG A 24 8.843 0.358 0.531 1.00 0.00 O ATOM 317 CB ARG A 24 6.701 2.228 0.316 1.00 0.00 C ATOM 318 CG ARG A 24 7.314 3.261 -0.632 1.00 0.00 C ATOM 319 CD ARG A 24 7.316 4.654 0.002 1.00 0.00 C ATOM 320 NE ARG A 24 8.623 5.309 -0.224 1.00 0.00 N ATOM 321 CZ ARG A 24 9.784 4.863 0.276 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.806 3.756 1.030 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.922 5.523 0.019 1.00 0.00 N ATOM 0 H ARG A 24 6.190 -0.348 1.325 1.00 0.00 H new ATOM 0 HA ARG A 24 6.232 0.938 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.693 2.536 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.284 2.183 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.334 2.970 -0.882 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.751 3.283 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.517 5.259 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.118 4.577 1.071 1.00 0.00 H new ATOM 0 HE ARG A 24 8.642 6.153 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.940 3.253 1.223 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.689 3.416 1.411 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.905 6.365 -0.557 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.805 5.184 0.399 1.00 0.00 H new ATOM 337 N ASN A 25 8.391 -0.252 -1.600 1.00 0.00 N ATOM 338 CA ASN A 25 9.708 -0.820 -1.834 1.00 0.00 C ATOM 339 C ASN A 25 9.932 -1.990 -0.874 1.00 0.00 C ATOM 340 O ASN A 25 11.071 -2.358 -0.594 1.00 0.00 O ATOM 341 CB ASN A 25 10.807 0.215 -1.582 1.00 0.00 C ATOM 342 CG ASN A 25 11.133 0.991 -2.860 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.333 0.428 -3.923 1.00 0.00 O ATOM 344 ND2 ASN A 25 11.175 2.310 -2.696 1.00 0.00 N ATOM 0 H ASN A 25 7.755 -0.308 -2.395 1.00 0.00 H new ATOM 0 HA ASN A 25 9.754 -1.149 -2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.488 0.908 -0.803 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.704 -0.284 -1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.385 2.916 -3.489 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.997 2.716 -1.777 1.00 0.00 H new ATOM 351 N GLY A 26 8.826 -2.543 -0.397 1.00 0.00 N ATOM 352 CA GLY A 26 8.887 -3.663 0.526 1.00 0.00 C ATOM 353 C GLY A 26 8.909 -3.179 1.976 1.00 0.00 C ATOM 354 O GLY A 26 9.640 -3.720 2.805 1.00 0.00 O ATOM 0 H GLY A 26 7.882 -2.236 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.027 -4.315 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.778 -4.257 0.324 1.00 0.00 H new ATOM 358 N LEU A 27 8.099 -2.164 2.241 1.00 0.00 N ATOM 359 CA LEU A 27 8.016 -1.602 3.577 1.00 0.00 C ATOM 360 C LEU A 27 6.607 -1.052 3.807 1.00 0.00 C ATOM 361 O LEU A 27 6.151 -0.175 3.076 1.00 0.00 O ATOM 362 CB LEU A 27 9.123 -0.566 3.792 1.00 0.00 C ATOM 363 CG LEU A 27 10.540 -1.016 3.435 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.508 0.168 3.436 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.009 -2.140 4.363 1.00 0.00 C ATOM 0 H LEU A 27 7.494 -1.717 1.552 1.00 0.00 H new ATOM 0 HA LEU A 27 8.184 -2.375 4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.885 0.319 3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.112 -0.264 4.839 1.00 0.00 H new ATOM 0 HG LEU A 27 10.525 -1.419 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.509 -0.180 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.181 0.906 2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.525 0.623 4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.020 -2.441 4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.004 -1.786 5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.337 -2.993 4.269 1.00 0.00 H new ATOM 377 N PRO A 28 5.939 -1.604 4.857 1.00 0.00 N ATOM 378 CA PRO A 28 4.591 -1.179 5.192 1.00 0.00 C ATOM 379 C PRO A 28 4.602 0.190 5.877 1.00 0.00 C ATOM 380 O PRO A 28 4.059 0.346 6.968 1.00 0.00 O ATOM 381 CB PRO A 28 4.041 -2.282 6.082 1.00 0.00 C ATOM 382 CG PRO A 28 5.250 -3.053 6.587 1.00 0.00 C ATOM 383 CD PRO A 28 6.447 -2.645 5.745 1.00 0.00 C ATOM 0 HA PRO A 28 3.962 -1.043 4.312 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.469 -1.866 6.911 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.367 -2.933 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.431 -2.833 7.639 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.077 -4.127 6.511 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.260 -2.272 6.368 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.840 -3.490 5.180 1.00 0.00 H new ATOM 391 N VAL A 29 5.228 1.146 5.206 1.00 0.00 N ATOM 392 CA VAL A 29 5.318 2.496 5.735 1.00 0.00 C ATOM 393 C VAL A 29 4.315 3.392 5.006 1.00 0.00 C ATOM 394 O VAL A 29 4.525 4.600 4.893 1.00 0.00 O ATOM 395 CB VAL A 29 6.758 3.003 5.634 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.204 3.099 4.174 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.917 4.347 6.346 1.00 0.00 C ATOM 0 H VAL A 29 5.678 1.012 4.300 1.00 0.00 H new ATOM 0 HA VAL A 29 5.057 2.510 6.793 1.00 0.00 H new ATOM 0 HB VAL A 29 7.403 2.281 6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.231 3.462 4.130 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.147 2.114 3.711 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.552 3.790 3.639 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.950 4.685 6.259 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.255 5.082 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.660 4.234 7.399 1.00 0.00 H new TER 407 VAL A 29