USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 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+ -166:sc= 0 (180deg=-0.131) 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= -0.128 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= -0.213 K(o=-0.21,f=-1.7!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 18 SER OG : rot -130:sc= -1.33 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.228) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.42 F(o=-2.7!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.394 2.496 4.539 1.00 0.00 N ATOM 2 CA CYS A 1 2.425 3.266 3.776 1.00 0.00 C ATOM 3 C CYS A 1 1.255 3.614 4.699 1.00 0.00 C ATOM 4 O CYS A 1 0.809 4.759 4.738 1.00 0.00 O ATOM 5 CB CYS A 1 1.962 2.515 2.527 1.00 0.00 C ATOM 6 SG CYS A 1 3.308 1.987 1.406 1.00 0.00 S ATOM 0 H3 CYS A 1 4.292 2.451 4.016 1.00 0.00 H new ATOM 0 HA CYS A 1 2.889 4.184 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.400 1.634 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.274 3.152 1.971 1.00 0.00 H new ATOM 11 N GLY A 2 0.791 2.603 5.420 1.00 0.00 N ATOM 12 CA GLY A 2 -0.318 2.788 6.341 1.00 0.00 C ATOM 13 C GLY A 2 -1.658 2.580 5.633 1.00 0.00 C ATOM 14 O GLY A 2 -2.599 2.050 6.221 1.00 0.00 O ATOM 0 H GLY A 2 1.163 1.654 5.385 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.228 2.086 7.170 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.279 3.791 6.766 1.00 0.00 H new ATOM 18 N GLU A 3 -1.702 3.008 4.379 1.00 0.00 N ATOM 19 CA GLU A 3 -2.911 2.876 3.586 1.00 0.00 C ATOM 20 C GLU A 3 -3.163 1.405 3.245 1.00 0.00 C ATOM 21 O GLU A 3 -2.277 0.567 3.399 1.00 0.00 O ATOM 22 CB GLU A 3 -2.828 3.726 2.316 1.00 0.00 C ATOM 23 CG GLU A 3 -4.096 3.573 1.471 1.00 0.00 C ATOM 24 CD GLU A 3 -4.139 4.617 0.354 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.161 5.392 0.263 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.147 4.618 -0.384 1.00 0.00 O ATOM 0 H GLU A 3 -0.919 3.446 3.894 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.752 3.242 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.689 4.773 2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.958 3.428 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.132 2.572 1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.976 3.678 2.106 1.00 0.00 H new ATOM 33 N THR A 4 -4.379 1.137 2.790 1.00 0.00 N ATOM 34 CA THR A 4 -4.760 -0.217 2.427 1.00 0.00 C ATOM 35 C THR A 4 -5.364 -0.243 1.022 1.00 0.00 C ATOM 36 O THR A 4 -5.935 0.748 0.570 1.00 0.00 O ATOM 37 CB THR A 4 -5.706 -0.748 3.505 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.544 0.364 3.809 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.986 -1.043 4.823 1.00 0.00 C ATOM 0 H THR A 4 -5.112 1.835 2.665 1.00 0.00 H new ATOM 0 HA THR A 4 -3.891 -0.874 2.385 1.00 0.00 H new ATOM 0 HB THR A 4 -6.192 -1.655 3.146 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.190 0.107 4.499 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.703 -1.417 5.554 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.213 -1.794 4.656 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.528 -0.129 5.200 1.00 0.00 H new ATOM 47 N CYS A 5 -5.217 -1.387 0.370 1.00 0.00 N ATOM 48 CA CYS A 5 -5.742 -1.555 -0.974 1.00 0.00 C ATOM 49 C CYS A 5 -6.682 -2.762 -0.977 1.00 0.00 C ATOM 50 O CYS A 5 -6.645 -3.580 -1.895 1.00 0.00 O ATOM 51 CB CYS A 5 -4.621 -1.703 -2.005 1.00 0.00 C ATOM 52 SG CYS A 5 -3.865 -3.368 -2.084 1.00 0.00 S ATOM 0 H CYS A 5 -4.742 -2.207 0.748 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.298 -0.663 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.016 -1.452 -2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.841 -0.976 -1.780 1.00 0.00 H new ATOM 57 N THR A 6 -7.501 -2.836 0.062 1.00 0.00 N ATOM 58 CA THR A 6 -8.448 -3.929 0.191 1.00 0.00 C ATOM 59 C THR A 6 -9.175 -4.166 -1.134 1.00 0.00 C ATOM 60 O THR A 6 -9.624 -5.277 -1.411 1.00 0.00 O ATOM 61 CB THR A 6 -9.391 -3.604 1.351 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.761 -4.192 2.486 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.729 -4.340 1.243 1.00 0.00 C ATOM 0 H THR A 6 -7.528 -2.156 0.822 1.00 0.00 H new ATOM 0 HA THR A 6 -7.940 -4.866 0.419 1.00 0.00 H new ATOM 0 HB THR A 6 -9.570 -2.529 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.305 -4.027 3.284 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.360 -4.074 2.091 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.227 -4.055 0.316 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.554 -5.416 1.245 1.00 0.00 H new ATOM 71 N LEU A 7 -9.268 -3.103 -1.919 1.00 0.00 N ATOM 72 CA LEU A 7 -9.933 -3.179 -3.209 1.00 0.00 C ATOM 73 C LEU A 7 -8.909 -3.550 -4.284 1.00 0.00 C ATOM 74 O LEU A 7 -9.247 -4.202 -5.270 1.00 0.00 O ATOM 75 CB LEU A 7 -10.688 -1.882 -3.500 1.00 0.00 C ATOM 76 CG LEU A 7 -11.243 -1.141 -2.283 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.988 0.127 -2.706 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.118 -2.062 -1.432 1.00 0.00 C ATOM 0 H LEU A 7 -8.893 -2.183 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.688 -3.965 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.020 -1.209 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.517 -2.110 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.404 -0.830 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.373 0.635 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.305 0.790 -3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.818 -0.140 -3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.500 -1.510 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.953 -2.425 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.525 -2.908 -1.085 1.00 0.00 H new ATOM 90 N GLY A 8 -7.720 -3.084 -4.083 1.00 0.00 N ATOM 91 CA GLY A 8 -6.620 -3.390 -4.983 1.00 0.00 C ATOM 92 C GLY A 8 -6.031 -2.112 -5.583 1.00 0.00 C ATOM 93 O GLY A 8 -5.424 -2.146 -6.652 1.00 0.00 O ATOM 0 H GLY A 8 -7.469 -2.482 -3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.844 -3.934 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.970 -4.043 -5.782 1.00 0.00 H new ATOM 97 N THR A 9 -6.231 -1.013 -4.868 1.00 0.00 N ATOM 98 CA THR A 9 -5.727 0.274 -5.317 1.00 0.00 C ATOM 99 C THR A 9 -5.095 1.035 -4.150 1.00 0.00 C ATOM 100 O THR A 9 -5.467 0.829 -2.996 1.00 0.00 O ATOM 101 CB THR A 9 -6.881 1.028 -5.981 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.371 0.119 -6.962 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.402 2.231 -6.794 1.00 0.00 C ATOM 0 H THR A 9 -6.735 -0.988 -3.982 1.00 0.00 H new ATOM 0 HA THR A 9 -4.933 0.153 -6.054 1.00 0.00 H new ATOM 0 HB THR A 9 -7.583 1.362 -5.217 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.123 0.527 -7.440 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.260 2.731 -7.244 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.879 2.928 -6.139 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.726 1.893 -7.579 1.00 0.00 H new ATOM 111 N CYS A 10 -4.150 1.899 -4.492 1.00 0.00 N ATOM 112 CA CYS A 10 -3.462 2.691 -3.486 1.00 0.00 C ATOM 113 C CYS A 10 -3.519 4.160 -3.913 1.00 0.00 C ATOM 114 O CYS A 10 -3.397 4.472 -5.096 1.00 0.00 O ATOM 115 CB CYS A 10 -2.025 2.214 -3.275 1.00 0.00 C ATOM 116 SG CYS A 10 -1.869 0.584 -2.455 1.00 0.00 S ATOM 0 H CYS A 10 -3.845 2.068 -5.451 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.958 2.572 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.527 2.167 -4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.494 2.957 -2.679 1.00 0.00 H new ATOM 121 N TYR A 11 -3.704 5.022 -2.924 1.00 0.00 N ATOM 122 CA TYR A 11 -3.778 6.451 -3.181 1.00 0.00 C ATOM 123 C TYR A 11 -2.390 7.093 -3.116 1.00 0.00 C ATOM 124 O TYR A 11 -2.047 7.923 -3.956 1.00 0.00 O ATOM 125 CB TYR A 11 -4.649 7.035 -2.067 1.00 0.00 C ATOM 126 CG TYR A 11 -6.152 6.900 -2.317 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.649 5.777 -2.949 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.013 7.900 -1.911 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.064 5.650 -3.184 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.427 7.772 -2.146 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.883 6.654 -2.770 1.00 0.00 C ATOM 132 OH TYR A 11 -10.219 6.533 -2.993 1.00 0.00 O ATOM 0 H TYR A 11 -3.805 4.759 -1.944 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.185 6.642 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.401 6.539 -1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.405 8.090 -1.944 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.976 4.994 -3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.625 8.779 -1.417 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.466 4.778 -3.678 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.111 8.547 -1.833 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.682 7.323 -2.644 1.00 0.00 H new ATOM 142 N THR A 12 -1.631 6.682 -2.112 1.00 0.00 N ATOM 143 CA THR A 12 -0.288 7.207 -1.927 1.00 0.00 C ATOM 144 C THR A 12 0.642 6.692 -3.028 1.00 0.00 C ATOM 145 O THR A 12 0.971 5.508 -3.065 1.00 0.00 O ATOM 146 CB THR A 12 0.175 6.834 -0.518 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.663 7.604 0.339 1.00 0.00 O ATOM 148 CG2 THR A 12 1.587 7.341 -0.211 1.00 0.00 C ATOM 0 H THR A 12 -1.919 5.992 -1.418 1.00 0.00 H new ATOM 0 HA THR A 12 -0.273 8.293 -2.013 1.00 0.00 H new ATOM 0 HB THR A 12 0.145 5.751 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.431 7.421 1.274 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.866 7.049 0.801 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.292 6.908 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.610 8.428 -0.295 1.00 0.00 H new ATOM 156 N GLN A 13 1.039 7.609 -3.899 1.00 0.00 N ATOM 157 CA GLN A 13 1.923 7.263 -4.999 1.00 0.00 C ATOM 158 C GLN A 13 3.276 6.790 -4.462 1.00 0.00 C ATOM 159 O GLN A 13 3.756 7.294 -3.447 1.00 0.00 O ATOM 160 CB GLN A 13 2.096 8.444 -5.955 1.00 0.00 C ATOM 161 CG GLN A 13 2.716 7.992 -7.279 1.00 0.00 C ATOM 162 CD GLN A 13 3.652 9.064 -7.842 1.00 0.00 C ATOM 163 OE1 GLN A 13 4.252 9.841 -7.118 1.00 0.00 O ATOM 164 NE2 GLN A 13 3.742 9.061 -9.168 1.00 0.00 N ATOM 0 H GLN A 13 0.765 8.591 -3.865 1.00 0.00 H new ATOM 0 HA GLN A 13 1.470 6.446 -5.561 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.128 8.909 -6.143 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.729 9.201 -5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.269 7.065 -7.128 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.927 7.779 -8.000 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.212 8.382 -9.714 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.342 9.738 -9.640 1.00 0.00 H new ATOM 173 N GLY A 14 3.852 5.828 -5.167 1.00 0.00 N ATOM 174 CA GLY A 14 5.140 5.281 -4.774 1.00 0.00 C ATOM 175 C GLY A 14 4.965 4.018 -3.929 1.00 0.00 C ATOM 176 O GLY A 14 5.921 3.277 -3.708 1.00 0.00 O ATOM 0 H GLY A 14 3.451 5.413 -6.008 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.727 5.050 -5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.698 6.027 -4.208 1.00 0.00 H new ATOM 180 N CYS A 15 3.735 3.811 -3.481 1.00 0.00 N ATOM 181 CA CYS A 15 3.423 2.649 -2.664 1.00 0.00 C ATOM 182 C CYS A 15 2.682 1.635 -3.538 1.00 0.00 C ATOM 183 O CYS A 15 1.728 1.986 -4.231 1.00 0.00 O ATOM 184 CB CYS A 15 2.615 3.033 -1.423 1.00 0.00 C ATOM 185 SG CYS A 15 3.620 3.434 0.053 1.00 0.00 S ATOM 0 H CYS A 15 2.944 4.427 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 15 4.345 2.202 -2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.991 3.893 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.943 2.211 -1.175 1.00 0.00 H new ATOM 190 N THR A 16 3.148 0.397 -3.476 1.00 0.00 N ATOM 191 CA THR A 16 2.542 -0.671 -4.252 1.00 0.00 C ATOM 192 C THR A 16 1.417 -1.338 -3.455 1.00 0.00 C ATOM 193 O THR A 16 1.516 -1.482 -2.238 1.00 0.00 O ATOM 194 CB THR A 16 3.649 -1.642 -4.667 1.00 0.00 C ATOM 195 OG1 THR A 16 4.565 -1.610 -3.576 1.00 0.00 O ATOM 196 CG2 THR A 16 4.464 -1.126 -5.855 1.00 0.00 C ATOM 0 H THR A 16 3.939 0.109 -2.900 1.00 0.00 H new ATOM 0 HA THR A 16 2.073 -0.284 -5.157 1.00 0.00 H new ATOM 0 HB THR A 16 3.210 -2.607 -4.920 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.315 -2.214 -3.761 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.236 -1.852 -6.109 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.806 -0.981 -6.712 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.931 -0.177 -5.591 1.00 0.00 H new ATOM 204 N CYS A 17 0.374 -1.724 -4.176 1.00 0.00 N ATOM 205 CA CYS A 17 -0.767 -2.372 -3.552 1.00 0.00 C ATOM 206 C CYS A 17 -0.389 -3.822 -3.244 1.00 0.00 C ATOM 207 O CYS A 17 -0.600 -4.710 -4.068 1.00 0.00 O ATOM 208 CB CYS A 17 -2.017 -2.282 -4.428 1.00 0.00 C ATOM 209 SG CYS A 17 -3.326 -3.496 -4.027 1.00 0.00 S ATOM 0 H CYS A 17 0.295 -1.600 -5.185 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.016 -1.858 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.433 -1.278 -4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.724 -2.416 -5.469 1.00 0.00 H new ATOM 214 N SER A 18 0.164 -4.017 -2.056 1.00 0.00 N ATOM 215 CA SER A 18 0.459 -5.357 -1.579 1.00 0.00 C ATOM 216 C SER A 18 -0.684 -5.861 -0.696 1.00 0.00 C ATOM 217 O SER A 18 -0.521 -6.001 0.516 1.00 0.00 O ATOM 218 CB SER A 18 1.780 -5.389 -0.807 1.00 0.00 C ATOM 219 OG SER A 18 2.696 -4.403 -1.277 1.00 0.00 O ATOM 0 H SER A 18 0.416 -3.269 -1.410 1.00 0.00 H new ATOM 0 HA SER A 18 0.559 -6.013 -2.443 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.585 -5.227 0.253 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.231 -6.377 -0.900 1.00 0.00 H new ATOM 0 HG SER A 18 3.566 -4.820 -1.447 1.00 0.00 H new ATOM 225 N TRP A 19 -1.815 -6.119 -1.336 1.00 0.00 N ATOM 226 CA TRP A 19 -3.019 -6.484 -0.610 1.00 0.00 C ATOM 227 C TRP A 19 -2.605 -7.315 0.606 1.00 0.00 C ATOM 228 O TRP A 19 -1.639 -8.075 0.543 1.00 0.00 O ATOM 229 CB TRP A 19 -4.010 -7.211 -1.522 1.00 0.00 C ATOM 230 CG TRP A 19 -5.436 -7.268 -0.971 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.490 -6.525 -1.333 1.00 0.00 C ATOM 232 CD2 TRP A 19 -5.925 -8.151 0.061 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.618 -6.862 -0.613 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.263 -7.882 0.262 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.257 -9.143 0.801 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.050 -8.563 1.200 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.056 -9.815 1.733 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.405 -9.556 1.948 1.00 0.00 C ATOM 0 H TRP A 19 -1.923 -6.082 -2.350 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.543 -5.594 -0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.026 -6.715 -2.493 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.655 -8.228 -1.689 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.461 -5.758 -2.093 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.542 -6.440 -0.706 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.210 -9.368 0.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.096 -8.335 1.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.592 -10.589 2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.953 -10.118 2.689 1.00 0.00 H new ATOM 249 N PRO A 20 -3.375 -7.139 1.713 1.00 0.00 N ATOM 250 CA PRO A 20 -4.378 -6.089 1.767 1.00 0.00 C ATOM 251 C PRO A 20 -3.726 -4.718 1.960 1.00 0.00 C ATOM 252 O PRO A 20 -4.364 -3.688 1.748 1.00 0.00 O ATOM 253 CB PRO A 20 -5.293 -6.478 2.917 1.00 0.00 C ATOM 254 CG PRO A 20 -4.509 -7.475 3.755 1.00 0.00 C ATOM 255 CD PRO A 20 -3.312 -7.932 2.936 1.00 0.00 C ATOM 0 HA PRO A 20 -4.943 -5.998 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.571 -5.605 3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.218 -6.921 2.548 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.181 -7.015 4.687 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.136 -8.326 4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.378 -7.761 3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.365 -8.999 2.719 1.00 0.00 H new ATOM 263 N ILE A 21 -2.463 -4.750 2.361 1.00 0.00 N ATOM 264 CA ILE A 21 -1.778 -3.537 2.776 1.00 0.00 C ATOM 265 C ILE A 21 -1.007 -2.961 1.587 1.00 0.00 C ATOM 266 O ILE A 21 -0.733 -3.667 0.618 1.00 0.00 O ATOM 267 CB ILE A 21 -0.906 -3.808 4.003 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.748 -4.325 5.171 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.097 -2.567 4.385 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.209 -3.174 6.067 1.00 0.00 C ATOM 0 H ILE A 21 -1.896 -5.597 2.407 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.497 -2.779 3.087 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.193 -4.592 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.616 -4.863 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.166 -5.036 5.757 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.514 -2.786 5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.548 -2.283 3.554 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.776 -1.746 4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.805 -3.569 6.889 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.339 -2.654 6.467 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.812 -2.478 5.484 1.00 0.00 H new ATOM 282 N CYS A 22 -0.678 -1.682 1.701 1.00 0.00 N ATOM 283 CA CYS A 22 0.171 -1.037 0.713 1.00 0.00 C ATOM 284 C CYS A 22 1.590 -0.956 1.280 1.00 0.00 C ATOM 285 O CYS A 22 1.787 -0.513 2.410 1.00 0.00 O ATOM 286 CB CYS A 22 -0.366 0.340 0.319 1.00 0.00 C ATOM 287 SG CYS A 22 -1.944 0.312 -0.607 1.00 0.00 S ATOM 0 H CYS A 22 -0.984 -1.076 2.462 1.00 0.00 H new ATOM 0 HA CYS A 22 0.180 -1.626 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.502 0.934 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.385 0.848 -0.286 1.00 0.00 H new ATOM 292 N LYS A 23 2.542 -1.390 0.468 1.00 0.00 N ATOM 293 CA LYS A 23 3.937 -1.372 0.873 1.00 0.00 C ATOM 294 C LYS A 23 4.714 -0.407 -0.026 1.00 0.00 C ATOM 295 O LYS A 23 4.257 -0.067 -1.116 1.00 0.00 O ATOM 296 CB LYS A 23 4.509 -2.792 0.891 1.00 0.00 C ATOM 297 CG LYS A 23 4.302 -3.449 2.256 1.00 0.00 C ATOM 298 CD LYS A 23 2.824 -3.762 2.496 1.00 0.00 C ATOM 299 CE LYS A 23 2.662 -4.967 3.426 1.00 0.00 C ATOM 300 NZ LYS A 23 2.571 -6.219 2.642 1.00 0.00 N ATOM 0 H LYS A 23 2.375 -1.756 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 23 4.031 -1.002 1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.028 -3.391 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.573 -2.762 0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.886 -4.368 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.669 -2.788 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.331 -2.893 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.332 -3.964 1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.508 -5.021 4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.766 -4.846 4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.666 -7.035 3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.650 -6.261 2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.333 -6.242 1.934 1.00 0.00 H new ATOM 313 N ARG A 24 5.874 0.004 0.463 1.00 0.00 N ATOM 314 CA ARG A 24 6.716 0.923 -0.282 1.00 0.00 C ATOM 315 C ARG A 24 8.125 0.344 -0.436 1.00 0.00 C ATOM 316 O ARG A 24 8.950 0.460 0.469 1.00 0.00 O ATOM 317 CB ARG A 24 6.805 2.281 0.416 1.00 0.00 C ATOM 318 CG ARG A 24 7.088 3.398 -0.590 1.00 0.00 C ATOM 319 CD ARG A 24 7.580 4.663 0.117 1.00 0.00 C ATOM 320 NE ARG A 24 7.332 5.848 -0.734 1.00 0.00 N ATOM 321 CZ ARG A 24 6.178 6.527 -0.759 1.00 0.00 C ATOM 322 NH1 ARG A 24 5.157 6.144 0.021 1.00 0.00 N ATOM 323 NH2 ARG A 24 6.044 7.591 -1.563 1.00 0.00 N ATOM 0 H ARG A 24 6.251 -0.283 1.366 1.00 0.00 H new ATOM 0 HA ARG A 24 6.265 1.062 -1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.871 2.486 0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.593 2.256 1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.837 3.064 -1.308 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.183 3.622 -1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.068 4.778 1.072 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.645 4.577 0.334 1.00 0.00 H new ATOM 0 HE ARG A 24 8.088 6.168 -1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.259 5.335 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.278 6.662 0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.821 7.883 -2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.165 8.108 -1.582 1.00 0.00 H new ATOM 337 N ASN A 25 8.357 -0.265 -1.589 1.00 0.00 N ATOM 338 CA ASN A 25 9.651 -0.862 -1.873 1.00 0.00 C ATOM 339 C ASN A 25 9.835 -2.107 -1.003 1.00 0.00 C ATOM 340 O ASN A 25 10.962 -2.541 -0.765 1.00 0.00 O ATOM 341 CB ASN A 25 10.788 0.111 -1.554 1.00 0.00 C ATOM 342 CG ASN A 25 10.490 1.504 -2.112 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.026 2.361 -1.207 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.671 1.782 -3.285 1.00 0.00 N flip ATOM 0 H ASN A 25 7.671 -0.358 -2.338 1.00 0.00 H new ATOM 0 HA ASN A 25 9.681 -1.116 -2.933 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.929 0.170 -0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.721 -0.262 -1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.030 1.075 -3.927 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.463 2.721 -3.624 1.00 0.00 H new ATOM 351 N GLY A 26 8.713 -2.646 -0.552 1.00 0.00 N ATOM 352 CA GLY A 26 8.737 -3.833 0.287 1.00 0.00 C ATOM 353 C GLY A 26 8.798 -3.456 1.769 1.00 0.00 C ATOM 354 O GLY A 26 9.517 -4.083 2.544 1.00 0.00 O ATOM 0 H GLY A 26 7.781 -2.283 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.848 -4.435 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.599 -4.448 0.029 1.00 0.00 H new ATOM 358 N LEU A 27 8.032 -2.432 2.117 1.00 0.00 N ATOM 359 CA LEU A 27 7.989 -1.964 3.492 1.00 0.00 C ATOM 360 C LEU A 27 6.595 -1.411 3.795 1.00 0.00 C ATOM 361 O LEU A 27 6.108 -0.528 3.092 1.00 0.00 O ATOM 362 CB LEU A 27 9.117 -0.963 3.752 1.00 0.00 C ATOM 363 CG LEU A 27 10.524 -1.422 3.361 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.493 -0.238 3.317 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.017 -2.531 4.291 1.00 0.00 C ATOM 0 H LEU A 27 7.437 -1.914 1.471 1.00 0.00 H new ATOM 0 HA LEU A 27 8.161 -2.791 4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.892 -0.044 3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.119 -0.715 4.813 1.00 0.00 H new ATOM 0 HG LEU A 27 10.480 -1.841 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.486 -0.590 3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.146 0.489 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.539 0.232 4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.019 -2.839 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.042 -2.162 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.342 -3.384 4.230 1.00 0.00 H new ATOM 377 N PRO A 28 5.976 -1.968 4.870 1.00 0.00 N ATOM 378 CA PRO A 28 4.648 -1.541 5.274 1.00 0.00 C ATOM 379 C PRO A 28 4.698 -0.178 5.967 1.00 0.00 C ATOM 380 O PRO A 28 4.212 -0.028 7.087 1.00 0.00 O ATOM 381 CB PRO A 28 4.137 -2.649 6.181 1.00 0.00 C ATOM 382 CG PRO A 28 5.366 -3.426 6.622 1.00 0.00 C ATOM 383 CD PRO A 28 6.524 -3.017 5.725 1.00 0.00 C ATOM 0 HA PRO A 28 3.977 -1.396 4.427 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.606 -2.237 7.039 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.436 -3.294 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.598 -3.213 7.666 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.186 -4.499 6.548 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.368 -2.651 6.310 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.886 -3.860 5.136 1.00 0.00 H new ATOM 391 N VAL A 29 5.290 0.782 5.271 1.00 0.00 N ATOM 392 CA VAL A 29 5.411 2.128 5.806 1.00 0.00 C ATOM 393 C VAL A 29 4.485 3.065 5.027 1.00 0.00 C ATOM 394 O VAL A 29 4.773 4.254 4.889 1.00 0.00 O ATOM 395 CB VAL A 29 6.874 2.574 5.779 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.366 2.751 4.341 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.071 3.857 6.588 1.00 0.00 C ATOM 0 H VAL A 29 5.691 0.655 4.342 1.00 0.00 H new ATOM 0 HA VAL A 29 5.098 2.154 6.850 1.00 0.00 H new ATOM 0 HB VAL A 29 7.472 1.790 6.244 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.409 3.068 4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.279 1.804 3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.761 3.507 3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.120 4.152 6.552 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.456 4.652 6.166 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.778 3.683 7.623 1.00 0.00 H new TER 407 VAL A 29