USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 1 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.23) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0647 USER MOD Single : A 7 SER OG : rot 120:sc= -0.941 USER MOD Single : A 10 THR OG1 : rot -25:sc= 0.213 USER MOD Single : A 11 ASN : amide:sc= 0.593 K(o=0.59,f=-3.2!) USER MOD Single : A 12 LYS NZ :NH3+ -170:sc=-0.00542 (180deg=-0.114) USER MOD Single : A 15 THR OG1 : rot 43:sc= 0.0302 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 0.184 (180deg=0.172) USER MOD Single : A 31 THR OG1 : rot 90:sc= 1.19 USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.006) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.449 -9.469 -7.045 1.00 52.14 N ATOM 2 CA GLN A 1 -3.151 -9.607 -7.738 1.00 1.10 C ATOM 3 C GLN A 1 -2.422 -8.261 -7.632 1.00 33.22 C ATOM 4 O GLN A 1 -2.712 -7.350 -8.410 1.00 23.52 O ATOM 5 CB GLN A 1 -3.369 -10.058 -9.225 1.00 75.45 C ATOM 6 CG GLN A 1 -2.125 -10.632 -9.957 1.00 63.25 C ATOM 7 CD GLN A 1 -0.999 -9.628 -10.222 1.00 31.30 C ATOM 8 OE1 GLN A 1 -0.082 -9.474 -9.419 1.00 73.51 O ATOM 9 NE2 GLN A 1 -1.086 -8.914 -11.330 1.00 42.05 N ATOM 0 H1 GLN A 1 -4.969 -10.368 -7.099 1.00 52.14 H new ATOM 0 H2 GLN A 1 -4.286 -9.223 -6.048 1.00 52.14 H new ATOM 0 H3 GLN A 1 -5.007 -8.718 -7.500 1.00 52.14 H new ATOM 0 HA GLN A 1 -2.538 -10.380 -7.275 1.00 1.10 H new ATOM 0 HB2 GLN A 1 -4.155 -10.813 -9.242 1.00 75.45 H new ATOM 0 HB3 GLN A 1 -3.736 -9.203 -9.792 1.00 75.45 H new ATOM 0 HG2 GLN A 1 -1.724 -11.455 -9.365 1.00 63.25 H new ATOM 0 HG3 GLN A 1 -2.447 -11.052 -10.910 1.00 63.25 H new ATOM 0 HE21 GLN A 1 -1.861 -9.067 -11.976 1.00 42.05 H new ATOM 0 HE22 GLN A 1 -0.379 -8.210 -11.540 1.00 42.05 H new ATOM 20 N CYS A 2 -1.494 -8.167 -6.663 1.00 3.03 N ATOM 21 CA CYS A 2 -0.756 -6.943 -6.319 1.00 24.40 C ATOM 22 C CYS A 2 -1.708 -5.757 -6.058 1.00 53.44 C ATOM 23 O CYS A 2 -2.079 -5.022 -6.987 1.00 21.30 O ATOM 24 CB CYS A 2 0.337 -6.620 -7.372 1.00 60.53 C ATOM 25 SG CYS A 2 1.761 -7.769 -7.353 1.00 54.22 S ATOM 0 H CYS A 2 -1.231 -8.964 -6.083 1.00 3.03 H new ATOM 0 HA CYS A 2 -0.233 -7.125 -5.380 1.00 24.40 H new ATOM 0 HB2 CYS A 2 -0.114 -6.635 -8.364 1.00 60.53 H new ATOM 0 HB3 CYS A 2 0.700 -5.606 -7.203 1.00 60.53 H new ATOM 30 N TYR A 3 -2.107 -5.625 -4.776 1.00 61.33 N ATOM 31 CA TYR A 3 -3.107 -4.647 -4.316 1.00 34.54 C ATOM 32 C TYR A 3 -2.714 -3.222 -4.708 1.00 3.40 C ATOM 33 O TYR A 3 -1.645 -2.752 -4.329 1.00 33.30 O ATOM 34 CB TYR A 3 -3.268 -4.737 -2.787 1.00 4.43 C ATOM 35 CG TYR A 3 -4.394 -3.855 -2.221 1.00 41.05 C ATOM 36 CD1 TYR A 3 -5.720 -4.066 -2.610 1.00 32.31 C ATOM 37 CD2 TYR A 3 -4.144 -2.821 -1.306 1.00 31.13 C ATOM 38 CE1 TYR A 3 -6.742 -3.290 -2.117 1.00 31.24 C ATOM 39 CE2 TYR A 3 -5.174 -2.045 -0.813 1.00 75.54 C ATOM 40 CZ TYR A 3 -6.468 -2.284 -1.223 1.00 44.05 C ATOM 41 OH TYR A 3 -7.500 -1.516 -0.735 1.00 63.21 O ATOM 0 H TYR A 3 -1.737 -6.204 -4.023 1.00 61.33 H new ATOM 0 HA TYR A 3 -4.055 -4.885 -4.799 1.00 34.54 H new ATOM 0 HB2 TYR A 3 -3.461 -5.774 -2.513 1.00 4.43 H new ATOM 0 HB3 TYR A 3 -2.327 -4.453 -2.316 1.00 4.43 H new ATOM 0 HD1 TYR A 3 -5.946 -4.855 -3.312 1.00 32.31 H new ATOM 0 HD2 TYR A 3 -3.131 -2.629 -0.983 1.00 31.13 H new ATOM 0 HE1 TYR A 3 -7.759 -3.471 -2.432 1.00 31.24 H new ATOM 0 HE2 TYR A 3 -4.966 -1.253 -0.108 1.00 75.54 H new ATOM 0 HH TYR A 3 -7.144 -0.848 -0.112 1.00 63.21 H new ATOM 51 N THR A 4 -3.592 -2.560 -5.463 1.00 33.42 N ATOM 52 CA THR A 4 -3.336 -1.225 -6.007 1.00 41.33 C ATOM 53 C THR A 4 -3.890 -0.142 -5.056 1.00 55.02 C ATOM 54 O THR A 4 -5.039 -0.216 -4.609 1.00 11.33 O ATOM 55 CB THR A 4 -3.956 -1.084 -7.442 1.00 32.43 C ATOM 56 OG1 THR A 4 -3.572 -2.228 -8.229 1.00 63.15 O ATOM 57 CG2 THR A 4 -3.464 0.194 -8.153 1.00 3.24 C ATOM 0 H THR A 4 -4.506 -2.937 -5.716 1.00 33.42 H new ATOM 0 HA THR A 4 -2.258 -1.085 -6.092 1.00 41.33 H new ATOM 0 HB THR A 4 -5.039 -1.023 -7.339 1.00 32.43 H new ATOM 0 HG1 THR A 4 -3.956 -2.151 -9.127 1.00 63.15 H new ATOM 0 HG21 THR A 4 -3.915 0.256 -9.143 1.00 3.24 H new ATOM 0 HG22 THR A 4 -3.750 1.069 -7.569 1.00 3.24 H new ATOM 0 HG23 THR A 4 -2.379 0.161 -8.250 1.00 3.24 H new ATOM 65 N PHE A 5 -3.028 0.821 -4.714 1.00 43.31 N ATOM 66 CA PHE A 5 -3.360 2.009 -3.915 1.00 54.11 C ATOM 67 C PHE A 5 -2.408 3.125 -4.346 1.00 53.05 C ATOM 68 O PHE A 5 -1.212 2.879 -4.504 1.00 14.10 O ATOM 69 CB PHE A 5 -3.242 1.707 -2.383 1.00 40.15 C ATOM 70 CG PHE A 5 -1.969 0.956 -1.966 1.00 41.21 C ATOM 71 CD1 PHE A 5 -1.874 -0.418 -2.159 1.00 35.10 C ATOM 72 CD2 PHE A 5 -0.884 1.605 -1.384 1.00 64.13 C ATOM 73 CE1 PHE A 5 -0.751 -1.119 -1.801 1.00 42.05 C ATOM 74 CE2 PHE A 5 0.249 0.897 -1.019 1.00 62.55 C ATOM 75 CZ PHE A 5 0.312 -0.468 -1.228 1.00 1.11 C ATOM 0 H PHE A 5 -2.048 0.796 -4.994 1.00 43.31 H new ATOM 0 HA PHE A 5 -4.393 2.312 -4.086 1.00 54.11 H new ATOM 0 HB2 PHE A 5 -3.285 2.650 -1.838 1.00 40.15 H new ATOM 0 HB3 PHE A 5 -4.108 1.121 -2.076 1.00 40.15 H new ATOM 0 HD1 PHE A 5 -2.705 -0.946 -2.602 1.00 35.10 H new ATOM 0 HD2 PHE A 5 -0.926 2.671 -1.215 1.00 64.13 H new ATOM 0 HE1 PHE A 5 -0.703 -2.185 -1.970 1.00 42.05 H new ATOM 0 HE2 PHE A 5 1.085 1.413 -0.570 1.00 62.55 H new ATOM 0 HZ PHE A 5 1.195 -1.020 -0.941 1.00 1.11 H new ATOM 85 N ARG A 6 -2.918 4.343 -4.526 1.00 43.02 N ATOM 86 CA ARG A 6 -2.121 5.456 -5.073 1.00 52.44 C ATOM 87 C ARG A 6 -2.125 6.631 -4.102 1.00 61.54 C ATOM 88 O ARG A 6 -3.185 7.196 -3.806 1.00 22.10 O ATOM 89 CB ARG A 6 -2.687 5.896 -6.448 1.00 4.13 C ATOM 90 CG ARG A 6 -1.958 7.114 -7.063 1.00 51.33 C ATOM 91 CD ARG A 6 -2.528 7.543 -8.427 1.00 15.35 C ATOM 92 NE ARG A 6 -1.939 8.803 -8.905 1.00 13.25 N ATOM 93 CZ ARG A 6 -2.481 10.014 -8.738 1.00 3.14 C ATOM 94 NH1 ARG A 6 -3.636 10.167 -8.115 1.00 13.05 N ATOM 95 NH2 ARG A 6 -1.865 11.068 -9.216 1.00 62.23 N ATOM 0 H ARG A 6 -3.882 4.591 -4.302 1.00 43.02 H new ATOM 0 HA ARG A 6 -1.094 5.117 -5.210 1.00 52.44 H new ATOM 0 HB2 ARG A 6 -2.623 5.058 -7.142 1.00 4.13 H new ATOM 0 HB3 ARG A 6 -3.744 6.136 -6.335 1.00 4.13 H new ATOM 0 HG2 ARG A 6 -2.021 7.954 -6.371 1.00 51.33 H new ATOM 0 HG3 ARG A 6 -0.901 6.875 -7.178 1.00 51.33 H new ATOM 0 HD2 ARG A 6 -2.343 6.757 -9.159 1.00 15.35 H new ATOM 0 HD3 ARG A 6 -3.609 7.657 -8.347 1.00 15.35 H new ATOM 0 HE ARG A 6 -1.050 8.749 -9.402 1.00 13.25 H new ATOM 0 HH11 ARG A 6 -4.131 9.353 -7.751 1.00 13.05 H new ATOM 0 HH12 ARG A 6 -4.033 11.099 -7.998 1.00 13.05 H new ATOM 0 HH21 ARG A 6 -0.980 10.960 -9.711 1.00 62.23 H new ATOM 0 HH22 ARG A 6 -2.271 11.996 -9.093 1.00 62.23 H new ATOM 109 N SER A 7 -0.933 7.001 -3.601 1.00 32.23 N ATOM 110 CA SER A 7 -0.774 8.198 -2.784 1.00 42.21 C ATOM 111 C SER A 7 -0.723 9.400 -3.721 1.00 3.30 C ATOM 112 O SER A 7 0.291 9.639 -4.388 1.00 53.44 O ATOM 113 CB SER A 7 0.487 8.106 -1.904 1.00 51.05 C ATOM 114 OG SER A 7 0.599 9.233 -1.048 1.00 53.44 O ATOM 0 H SER A 7 -0.069 6.481 -3.753 1.00 32.23 H new ATOM 0 HA SER A 7 -1.616 8.303 -2.100 1.00 42.21 H new ATOM 0 HB2 SER A 7 0.451 7.195 -1.307 1.00 51.05 H new ATOM 0 HB3 SER A 7 1.371 8.038 -2.537 1.00 51.05 H new ATOM 0 HG SER A 7 0.590 8.937 -0.114 1.00 53.44 H new ATOM 120 N GLU A 8 -1.866 10.097 -3.805 1.00 1.24 N ATOM 121 CA GLU A 8 -2.021 11.364 -4.549 1.00 33.43 C ATOM 122 C GLU A 8 -1.045 12.437 -4.016 1.00 11.12 C ATOM 123 O GLU A 8 -0.672 13.357 -4.746 1.00 31.44 O ATOM 124 CB GLU A 8 -3.499 11.871 -4.461 1.00 64.12 C ATOM 125 CG GLU A 8 -3.977 12.384 -3.070 1.00 3.20 C ATOM 126 CD GLU A 8 -4.037 11.309 -1.960 1.00 55.32 C ATOM 127 OE1 GLU A 8 -3.003 11.039 -1.303 1.00 31.32 O ATOM 128 OE2 GLU A 8 -5.117 10.730 -1.738 1.00 60.55 O ATOM 0 H GLU A 8 -2.727 9.793 -3.350 1.00 1.24 H new ATOM 0 HA GLU A 8 -1.780 11.178 -5.596 1.00 33.43 H new ATOM 0 HB2 GLU A 8 -3.627 12.677 -5.184 1.00 64.12 H new ATOM 0 HB3 GLU A 8 -4.157 11.059 -4.769 1.00 64.12 H new ATOM 0 HG2 GLU A 8 -3.310 13.182 -2.745 1.00 3.20 H new ATOM 0 HG3 GLU A 8 -4.968 12.823 -3.183 1.00 3.20 H new ATOM 135 N CYS A 9 -0.637 12.273 -2.730 1.00 23.23 N ATOM 136 CA CYS A 9 0.374 13.108 -2.056 1.00 4.00 C ATOM 137 C CYS A 9 1.670 13.220 -2.885 1.00 73.54 C ATOM 138 O CYS A 9 2.239 14.292 -2.999 1.00 32.44 O ATOM 139 CB CYS A 9 0.696 12.521 -0.663 1.00 22.31 C ATOM 140 SG CYS A 9 -0.735 12.397 0.450 1.00 41.41 S ATOM 0 H CYS A 9 -1.013 11.541 -2.128 1.00 23.23 H new ATOM 0 HA CYS A 9 -0.042 14.110 -1.949 1.00 4.00 H new ATOM 0 HB2 CYS A 9 1.128 11.528 -0.792 1.00 22.31 H new ATOM 0 HB3 CYS A 9 1.457 13.140 -0.188 1.00 22.31 H new ATOM 145 N THR A 10 2.087 12.110 -3.506 1.00 40.10 N ATOM 146 CA THR A 10 3.348 12.018 -4.264 1.00 21.42 C ATOM 147 C THR A 10 3.062 11.684 -5.740 1.00 44.10 C ATOM 148 O THR A 10 3.985 11.669 -6.550 1.00 43.23 O ATOM 149 CB THR A 10 4.284 10.933 -3.635 1.00 13.23 C ATOM 150 OG1 THR A 10 5.574 10.947 -4.275 1.00 3.01 O ATOM 151 CG2 THR A 10 3.689 9.524 -3.752 1.00 63.52 C ATOM 0 H THR A 10 1.555 11.240 -3.498 1.00 40.10 H new ATOM 0 HA THR A 10 3.852 12.983 -4.216 1.00 21.42 H new ATOM 0 HB THR A 10 4.387 11.180 -2.578 1.00 13.23 H new ATOM 0 HG1 THR A 10 5.485 11.307 -5.182 1.00 3.01 H new ATOM 0 HG21 THR A 10 4.371 8.802 -3.303 1.00 63.52 H new ATOM 0 HG22 THR A 10 2.731 9.489 -3.233 1.00 63.52 H new ATOM 0 HG23 THR A 10 3.541 9.278 -4.803 1.00 63.52 H new ATOM 159 N ASN A 11 1.769 11.388 -6.048 1.00 23.55 N ATOM 160 CA ASN A 11 1.262 11.032 -7.405 1.00 33.42 C ATOM 161 C ASN A 11 1.601 9.560 -7.800 1.00 34.52 C ATOM 162 O ASN A 11 1.008 9.012 -8.739 1.00 22.13 O ATOM 163 CB ASN A 11 1.750 12.082 -8.462 1.00 72.13 C ATOM 164 CG ASN A 11 1.521 11.707 -9.937 1.00 51.42 C ATOM 165 OD1 ASN A 11 0.467 11.972 -10.507 1.00 0.34 O ATOM 166 ND2 ASN A 11 2.513 11.080 -10.565 1.00 54.11 N ATOM 0 H ASN A 11 1.032 11.390 -5.343 1.00 23.55 H new ATOM 0 HA ASN A 11 0.173 11.075 -7.383 1.00 33.42 H new ATOM 0 HB2 ASN A 11 1.246 13.028 -8.265 1.00 72.13 H new ATOM 0 HB3 ASN A 11 2.816 12.252 -8.312 1.00 72.13 H new ATOM 0 HD21 ASN A 11 2.407 10.808 -11.542 1.00 54.11 H new ATOM 0 HD22 ASN A 11 3.379 10.871 -10.069 1.00 54.11 H new ATOM 173 N LYS A 12 2.537 8.915 -7.059 1.00 51.02 N ATOM 174 CA LYS A 12 2.946 7.514 -7.304 1.00 31.45 C ATOM 175 C LYS A 12 1.827 6.533 -6.895 1.00 24.22 C ATOM 176 O LYS A 12 1.205 6.690 -5.836 1.00 3.34 O ATOM 177 CB LYS A 12 4.265 7.146 -6.545 1.00 25.11 C ATOM 178 CG LYS A 12 5.578 7.564 -7.242 1.00 14.35 C ATOM 179 CD LYS A 12 5.740 9.092 -7.401 1.00 11.12 C ATOM 180 CE LYS A 12 7.098 9.484 -8.010 1.00 11.41 C ATOM 181 NZ LYS A 12 8.232 9.114 -7.131 1.00 51.30 N ATOM 0 H LYS A 12 3.026 9.352 -6.278 1.00 51.02 H new ATOM 0 HA LYS A 12 3.132 7.425 -8.374 1.00 31.45 H new ATOM 0 HB2 LYS A 12 4.236 7.609 -5.558 1.00 25.11 H new ATOM 0 HB3 LYS A 12 4.285 6.067 -6.391 1.00 25.11 H new ATOM 0 HG2 LYS A 12 6.421 7.176 -6.671 1.00 14.35 H new ATOM 0 HG3 LYS A 12 5.620 7.099 -8.227 1.00 14.35 H new ATOM 0 HD2 LYS A 12 4.939 9.475 -8.033 1.00 11.12 H new ATOM 0 HD3 LYS A 12 5.632 9.568 -6.426 1.00 11.12 H new ATOM 0 HE2 LYS A 12 7.215 8.995 -8.977 1.00 11.41 H new ATOM 0 HE3 LYS A 12 7.117 10.559 -8.192 1.00 11.41 H new ATOM 0 HZ1 LYS A 12 9.107 9.543 -7.494 1.00 51.30 H new ATOM 0 HZ2 LYS A 12 8.051 9.460 -6.167 1.00 51.30 H new ATOM 0 HZ3 LYS A 12 8.335 8.079 -7.114 1.00 51.30 H new ATOM 195 N GLU A 13 1.581 5.533 -7.763 1.00 23.32 N ATOM 196 CA GLU A 13 0.742 4.368 -7.451 1.00 32.45 C ATOM 197 C GLU A 13 1.626 3.251 -6.900 1.00 72.12 C ATOM 198 O GLU A 13 2.831 3.212 -7.163 1.00 44.45 O ATOM 199 CB GLU A 13 -0.089 3.917 -8.695 1.00 75.54 C ATOM 200 CG GLU A 13 0.703 3.613 -9.996 1.00 31.11 C ATOM 201 CD GLU A 13 1.521 2.304 -9.983 1.00 4.42 C ATOM 202 OE1 GLU A 13 0.925 1.230 -9.732 1.00 24.45 O ATOM 203 OE2 GLU A 13 2.752 2.344 -10.199 1.00 54.23 O ATOM 0 H GLU A 13 1.964 5.514 -8.708 1.00 23.32 H new ATOM 0 HA GLU A 13 0.013 4.636 -6.687 1.00 32.45 H new ATOM 0 HB2 GLU A 13 -0.650 3.023 -8.422 1.00 75.54 H new ATOM 0 HB3 GLU A 13 -0.819 4.696 -8.916 1.00 75.54 H new ATOM 0 HG2 GLU A 13 0.000 3.574 -10.828 1.00 31.11 H new ATOM 0 HG3 GLU A 13 1.382 4.444 -10.191 1.00 31.11 H new ATOM 210 N PHE A 14 1.030 2.370 -6.106 1.00 42.12 N ATOM 211 CA PHE A 14 1.740 1.276 -5.439 1.00 3.14 C ATOM 212 C PHE A 14 0.921 0.001 -5.586 1.00 4.41 C ATOM 213 O PHE A 14 -0.294 0.019 -5.410 1.00 62.32 O ATOM 214 CB PHE A 14 1.938 1.604 -3.943 1.00 14.33 C ATOM 215 CG PHE A 14 2.595 2.956 -3.687 1.00 13.42 C ATOM 216 CD1 PHE A 14 3.963 3.139 -3.897 1.00 71.25 C ATOM 217 CD2 PHE A 14 1.840 4.053 -3.261 1.00 54.11 C ATOM 218 CE1 PHE A 14 4.550 4.368 -3.678 1.00 61.51 C ATOM 219 CE2 PHE A 14 2.435 5.276 -3.048 1.00 34.23 C ATOM 220 CZ PHE A 14 3.786 5.434 -3.259 1.00 42.15 C ATOM 0 H PHE A 14 0.031 2.392 -5.902 1.00 42.12 H new ATOM 0 HA PHE A 14 2.721 1.142 -5.896 1.00 3.14 H new ATOM 0 HB2 PHE A 14 0.968 1.582 -3.445 1.00 14.33 H new ATOM 0 HB3 PHE A 14 2.547 0.823 -3.488 1.00 14.33 H new ATOM 0 HD1 PHE A 14 4.568 2.310 -4.234 1.00 71.25 H new ATOM 0 HD2 PHE A 14 0.779 3.940 -3.097 1.00 54.11 H new ATOM 0 HE1 PHE A 14 5.611 4.494 -3.836 1.00 61.51 H new ATOM 0 HE2 PHE A 14 1.840 6.114 -2.715 1.00 34.23 H new ATOM 0 HZ PHE A 14 4.248 6.396 -3.095 1.00 42.15 H new ATOM 230 N THR A 15 1.599 -1.092 -5.917 1.00 52.01 N ATOM 231 CA THR A 15 0.999 -2.425 -5.979 1.00 25.22 C ATOM 232 C THR A 15 1.818 -3.362 -5.086 1.00 42.35 C ATOM 233 O THR A 15 3.046 -3.411 -5.223 1.00 72.42 O ATOM 234 CB THR A 15 0.941 -2.955 -7.454 1.00 21.33 C ATOM 235 OG1 THR A 15 2.206 -2.794 -8.098 1.00 65.41 O ATOM 236 CG2 THR A 15 -0.145 -2.253 -8.291 1.00 71.35 C ATOM 0 H THR A 15 2.591 -1.080 -6.153 1.00 52.01 H new ATOM 0 HA THR A 15 -0.030 -2.381 -5.622 1.00 25.22 H new ATOM 0 HB THR A 15 0.687 -4.013 -7.391 1.00 21.33 H new ATOM 0 HG1 THR A 15 2.923 -3.048 -7.480 1.00 65.41 H new ATOM 0 HG21 THR A 15 -0.142 -2.657 -9.303 1.00 71.35 H new ATOM 0 HG22 THR A 15 -1.121 -2.421 -7.836 1.00 71.35 H new ATOM 0 HG23 THR A 15 0.059 -1.183 -8.327 1.00 71.35 H new ATOM 244 N VAL A 16 1.157 -4.089 -4.155 1.00 54.11 N ATOM 245 CA VAL A 16 1.863 -4.988 -3.216 1.00 11.04 C ATOM 246 C VAL A 16 1.235 -6.402 -3.226 1.00 24.12 C ATOM 247 O VAL A 16 0.034 -6.579 -2.996 1.00 63.53 O ATOM 248 CB VAL A 16 1.919 -4.371 -1.758 1.00 12.40 C ATOM 249 CG1 VAL A 16 0.541 -4.315 -1.049 1.00 1.41 C ATOM 250 CG2 VAL A 16 2.965 -5.102 -0.895 1.00 13.20 C ATOM 0 H VAL A 16 0.144 -4.070 -4.035 1.00 54.11 H new ATOM 0 HA VAL A 16 2.894 -5.089 -3.555 1.00 11.04 H new ATOM 0 HB VAL A 16 2.226 -3.332 -1.880 1.00 12.40 H new ATOM 0 HG11 VAL A 16 0.660 -3.881 -0.056 1.00 1.41 H new ATOM 0 HG12 VAL A 16 -0.144 -3.701 -1.634 1.00 1.41 H new ATOM 0 HG13 VAL A 16 0.137 -5.323 -0.958 1.00 1.41 H new ATOM 0 HG21 VAL A 16 2.986 -4.662 0.102 1.00 13.20 H new ATOM 0 HG22 VAL A 16 2.702 -6.157 -0.820 1.00 13.20 H new ATOM 0 HG23 VAL A 16 3.948 -5.005 -1.355 1.00 13.20 H new ATOM 260 N CYS A 17 2.058 -7.402 -3.570 1.00 43.35 N ATOM 261 CA CYS A 17 1.666 -8.822 -3.579 1.00 30.11 C ATOM 262 C CYS A 17 2.163 -9.522 -2.299 1.00 70.41 C ATOM 263 O CYS A 17 3.365 -9.786 -2.148 1.00 34.40 O ATOM 264 CB CYS A 17 2.209 -9.523 -4.857 1.00 70.22 C ATOM 265 SG CYS A 17 1.110 -9.387 -6.312 1.00 34.21 S ATOM 0 H CYS A 17 3.026 -7.248 -3.853 1.00 43.35 H new ATOM 0 HA CYS A 17 0.578 -8.891 -3.596 1.00 30.11 H new ATOM 0 HB2 CYS A 17 3.180 -9.095 -5.108 1.00 70.22 H new ATOM 0 HB3 CYS A 17 2.373 -10.578 -4.637 1.00 70.22 H new ATOM 270 N ARG A 18 1.229 -9.748 -1.360 1.00 73.52 N ATOM 271 CA ARG A 18 1.422 -10.634 -0.183 1.00 3.22 C ATOM 272 C ARG A 18 0.362 -11.758 -0.247 1.00 4.14 C ATOM 273 O ARG A 18 -0.719 -11.544 -0.808 1.00 43.45 O ATOM 274 CB ARG A 18 1.299 -9.843 1.167 1.00 64.51 C ATOM 275 CG ARG A 18 2.617 -9.288 1.760 1.00 61.53 C ATOM 276 CD ARG A 18 3.362 -8.315 0.845 1.00 25.20 C ATOM 277 NE ARG A 18 4.510 -7.702 1.521 1.00 25.40 N ATOM 278 CZ ARG A 18 5.578 -7.172 0.922 1.00 52.21 C ATOM 279 NH1 ARG A 18 5.697 -7.166 -0.405 1.00 34.34 N ATOM 280 NH2 ARG A 18 6.530 -6.634 1.657 1.00 30.34 N ATOM 0 H ARG A 18 0.304 -9.318 -1.391 1.00 73.52 H new ATOM 0 HA ARG A 18 2.427 -11.054 -0.213 1.00 3.22 H new ATOM 0 HB2 ARG A 18 0.615 -9.008 1.013 1.00 64.51 H new ATOM 0 HB3 ARG A 18 0.840 -10.499 1.907 1.00 64.51 H new ATOM 0 HG2 ARG A 18 2.394 -8.784 2.701 1.00 61.53 H new ATOM 0 HG3 ARG A 18 3.276 -10.124 1.994 1.00 61.53 H new ATOM 0 HD2 ARG A 18 3.704 -8.843 -0.045 1.00 25.20 H new ATOM 0 HD3 ARG A 18 2.678 -7.535 0.510 1.00 25.20 H new ATOM 0 HE ARG A 18 4.490 -7.679 2.541 1.00 25.40 H new ATOM 0 HH11 ARG A 18 4.963 -7.572 -0.985 1.00 34.34 H new ATOM 0 HH12 ARG A 18 6.522 -6.755 -0.841 1.00 34.34 H new ATOM 0 HH21 ARG A 18 6.446 -6.626 2.674 1.00 30.34 H new ATOM 0 HH22 ARG A 18 7.351 -6.226 1.209 1.00 30.34 H new ATOM 294 N PRO A 19 0.640 -12.978 0.318 1.00 3.30 N ATOM 295 CA PRO A 19 -0.352 -14.076 0.341 1.00 45.05 C ATOM 296 C PRO A 19 -1.539 -13.771 1.275 1.00 31.24 C ATOM 297 O PRO A 19 -2.676 -14.119 0.963 1.00 74.42 O ATOM 298 CB PRO A 19 0.468 -15.305 0.808 1.00 33.52 C ATOM 299 CG PRO A 19 1.623 -14.733 1.577 1.00 3.14 C ATOM 300 CD PRO A 19 1.936 -13.397 0.931 1.00 3.13 C ATOM 0 HA PRO A 19 -0.819 -14.236 -0.631 1.00 45.05 H new ATOM 0 HB2 PRO A 19 -0.133 -15.966 1.432 1.00 33.52 H new ATOM 0 HB3 PRO A 19 0.813 -15.895 -0.041 1.00 33.52 H new ATOM 0 HG2 PRO A 19 1.367 -14.607 2.629 1.00 3.14 H new ATOM 0 HG3 PRO A 19 2.486 -15.398 1.536 1.00 3.14 H new ATOM 0 HD2 PRO A 19 2.283 -12.670 1.666 1.00 3.13 H new ATOM 0 HD3 PRO A 19 2.721 -13.491 0.180 1.00 3.13 H new ATOM 308 N ASN A 20 -1.263 -13.101 2.413 1.00 43.15 N ATOM 309 CA ASN A 20 -2.300 -12.737 3.401 1.00 34.31 C ATOM 310 C ASN A 20 -2.749 -11.275 3.194 1.00 1.30 C ATOM 311 O ASN A 20 -1.890 -10.386 3.100 1.00 72.15 O ATOM 312 CB ASN A 20 -1.783 -12.894 4.855 1.00 2.53 C ATOM 313 CG ASN A 20 -1.322 -14.309 5.187 1.00 13.30 C ATOM 314 OD1 ASN A 20 -1.883 -15.291 4.705 1.00 52.53 O ATOM 315 ND2 ASN A 20 -0.288 -14.431 6.004 1.00 4.40 N ATOM 0 H ASN A 20 -0.324 -12.799 2.672 1.00 43.15 H new ATOM 0 HA ASN A 20 -3.140 -13.414 3.249 1.00 34.31 H new ATOM 0 HB2 ASN A 20 -0.955 -12.204 5.014 1.00 2.53 H new ATOM 0 HB3 ASN A 20 -2.575 -12.607 5.547 1.00 2.53 H new ATOM 0 HD21 ASN A 20 0.063 -15.357 6.248 1.00 4.40 H new ATOM 0 HD22 ASN A 20 0.158 -13.599 6.389 1.00 4.40 H new ATOM 322 N PRO A 21 -4.102 -11.004 3.135 1.00 74.31 N ATOM 323 CA PRO A 21 -4.678 -9.629 3.207 1.00 64.44 C ATOM 324 C PRO A 21 -4.179 -8.848 4.438 1.00 0.30 C ATOM 325 O PRO A 21 -4.007 -7.638 4.379 1.00 24.00 O ATOM 326 CB PRO A 21 -6.212 -9.877 3.297 1.00 15.12 C ATOM 327 CG PRO A 21 -6.415 -11.207 2.636 1.00 32.10 C ATOM 328 CD PRO A 21 -5.172 -12.023 2.953 1.00 43.44 C ATOM 0 HA PRO A 21 -4.386 -9.021 2.351 1.00 64.44 H new ATOM 0 HB2 PRO A 21 -6.552 -9.892 4.333 1.00 15.12 H new ATOM 0 HB3 PRO A 21 -6.772 -9.092 2.789 1.00 15.12 H new ATOM 0 HG2 PRO A 21 -7.312 -11.698 3.014 1.00 32.10 H new ATOM 0 HG3 PRO A 21 -6.543 -11.093 1.560 1.00 32.10 H new ATOM 0 HD2 PRO A 21 -5.308 -12.622 3.853 1.00 43.44 H new ATOM 0 HD3 PRO A 21 -4.931 -12.713 2.144 1.00 43.44 H new ATOM 336 N GLU A 22 -3.930 -9.595 5.532 1.00 2.20 N ATOM 337 CA GLU A 22 -3.415 -9.077 6.815 1.00 23.42 C ATOM 338 C GLU A 22 -2.097 -8.298 6.595 1.00 54.44 C ATOM 339 O GLU A 22 -1.942 -7.157 7.044 1.00 3.12 O ATOM 340 CB GLU A 22 -3.191 -10.294 7.789 1.00 62.25 C ATOM 341 CG GLU A 22 -3.572 -10.064 9.266 1.00 12.32 C ATOM 342 CD GLU A 22 -2.625 -9.137 10.043 1.00 50.11 C ATOM 343 OE1 GLU A 22 -1.623 -9.633 10.597 1.00 11.31 O ATOM 344 OE2 GLU A 22 -2.886 -7.914 10.117 1.00 22.20 O ATOM 0 H GLU A 22 -4.086 -10.603 5.548 1.00 2.20 H new ATOM 0 HA GLU A 22 -4.135 -8.386 7.253 1.00 23.42 H new ATOM 0 HB2 GLU A 22 -3.765 -11.142 7.415 1.00 62.25 H new ATOM 0 HB3 GLU A 22 -2.139 -10.577 7.747 1.00 62.25 H new ATOM 0 HG2 GLU A 22 -4.578 -9.647 9.305 1.00 12.32 H new ATOM 0 HG3 GLU A 22 -3.607 -11.029 9.771 1.00 12.32 H new ATOM 351 N GLU A 23 -1.183 -8.948 5.851 1.00 5.53 N ATOM 352 CA GLU A 23 0.157 -8.428 5.532 1.00 42.43 C ATOM 353 C GLU A 23 0.079 -7.287 4.496 1.00 1.12 C ATOM 354 O GLU A 23 0.847 -6.316 4.577 1.00 62.52 O ATOM 355 CB GLU A 23 1.045 -9.583 5.002 1.00 4.40 C ATOM 356 CG GLU A 23 1.202 -10.775 5.960 1.00 31.12 C ATOM 357 CD GLU A 23 2.050 -11.902 5.347 1.00 41.42 C ATOM 358 OE1 GLU A 23 1.604 -12.506 4.342 1.00 64.21 O ATOM 359 OE2 GLU A 23 3.160 -12.184 5.850 1.00 22.50 O ATOM 0 H GLU A 23 -1.360 -9.868 5.447 1.00 5.53 H new ATOM 0 HA GLU A 23 0.599 -8.019 6.440 1.00 42.43 H new ATOM 0 HB2 GLU A 23 0.624 -9.944 4.064 1.00 4.40 H new ATOM 0 HB3 GLU A 23 2.034 -9.186 4.775 1.00 4.40 H new ATOM 0 HG2 GLU A 23 1.665 -10.436 6.887 1.00 31.12 H new ATOM 0 HG3 GLU A 23 0.217 -11.163 6.220 1.00 31.12 H new ATOM 366 N VAL A 24 -0.873 -7.421 3.540 1.00 52.41 N ATOM 367 CA VAL A 24 -1.138 -6.401 2.506 1.00 11.13 C ATOM 368 C VAL A 24 -1.549 -5.069 3.148 1.00 62.35 C ATOM 369 O VAL A 24 -1.022 -4.029 2.773 1.00 14.24 O ATOM 370 CB VAL A 24 -2.264 -6.858 1.499 1.00 34.24 C ATOM 371 CG1 VAL A 24 -2.673 -5.715 0.546 1.00 4.14 C ATOM 372 CG2 VAL A 24 -1.817 -8.084 0.686 1.00 54.25 C ATOM 0 H VAL A 24 -1.476 -8.240 3.468 1.00 52.41 H new ATOM 0 HA VAL A 24 -0.210 -6.271 1.950 1.00 11.13 H new ATOM 0 HB VAL A 24 -3.133 -7.132 2.097 1.00 34.24 H new ATOM 0 HG11 VAL A 24 -3.450 -6.067 -0.132 1.00 4.14 H new ATOM 0 HG12 VAL A 24 -3.053 -4.875 1.127 1.00 4.14 H new ATOM 0 HG13 VAL A 24 -1.806 -5.394 -0.031 1.00 4.14 H new ATOM 0 HG21 VAL A 24 -2.613 -8.376 0.001 1.00 54.25 H new ATOM 0 HG22 VAL A 24 -0.921 -7.836 0.117 1.00 54.25 H new ATOM 0 HG23 VAL A 24 -1.600 -8.910 1.363 1.00 54.25 H new ATOM 382 N GLU A 25 -2.475 -5.138 4.131 1.00 41.32 N ATOM 383 CA GLU A 25 -3.026 -3.956 4.826 1.00 31.10 C ATOM 384 C GLU A 25 -1.926 -3.148 5.516 1.00 13.44 C ATOM 385 O GLU A 25 -1.950 -1.922 5.470 1.00 0.04 O ATOM 386 CB GLU A 25 -4.100 -4.372 5.859 1.00 21.10 C ATOM 387 CG GLU A 25 -5.390 -4.922 5.250 1.00 14.32 C ATOM 388 CD GLU A 25 -6.395 -5.374 6.316 1.00 62.32 C ATOM 389 OE1 GLU A 25 -6.346 -6.550 6.738 1.00 2.53 O ATOM 390 OE2 GLU A 25 -7.218 -4.540 6.757 1.00 44.14 O ATOM 0 H GLU A 25 -2.862 -6.021 4.465 1.00 41.32 H new ATOM 0 HA GLU A 25 -3.491 -3.325 4.069 1.00 31.10 H new ATOM 0 HB2 GLU A 25 -3.676 -5.127 6.521 1.00 21.10 H new ATOM 0 HB3 GLU A 25 -4.345 -3.508 6.477 1.00 21.10 H new ATOM 0 HG2 GLU A 25 -5.848 -4.156 4.624 1.00 14.32 H new ATOM 0 HG3 GLU A 25 -5.151 -5.764 4.600 1.00 14.32 H new ATOM 397 N LYS A 26 -0.961 -3.867 6.131 1.00 31.40 N ATOM 398 CA LYS A 26 0.213 -3.259 6.801 1.00 14.44 C ATOM 399 C LYS A 26 0.993 -2.397 5.797 1.00 64.23 C ATOM 400 O LYS A 26 1.244 -1.217 6.033 1.00 52.21 O ATOM 401 CB LYS A 26 1.146 -4.356 7.383 1.00 44.15 C ATOM 402 CG LYS A 26 0.459 -5.377 8.303 1.00 61.11 C ATOM 403 CD LYS A 26 1.440 -6.480 8.786 1.00 65.15 C ATOM 404 CE LYS A 26 0.741 -7.604 9.551 1.00 65.13 C ATOM 405 NZ LYS A 26 0.006 -7.115 10.746 1.00 32.00 N ATOM 0 H LYS A 26 -0.973 -4.886 6.178 1.00 31.40 H new ATOM 0 HA LYS A 26 -0.142 -2.636 7.622 1.00 14.44 H new ATOM 0 HB2 LYS A 26 1.611 -4.892 6.555 1.00 44.15 H new ATOM 0 HB3 LYS A 26 1.948 -3.871 7.940 1.00 44.15 H new ATOM 0 HG2 LYS A 26 0.040 -4.861 9.167 1.00 61.11 H new ATOM 0 HG3 LYS A 26 -0.374 -5.840 7.773 1.00 61.11 H new ATOM 0 HD2 LYS A 26 1.958 -6.901 7.924 1.00 65.15 H new ATOM 0 HD3 LYS A 26 2.199 -6.029 9.425 1.00 65.15 H new ATOM 0 HE2 LYS A 26 0.045 -8.113 8.885 1.00 65.13 H new ATOM 0 HE3 LYS A 26 1.481 -8.341 9.862 1.00 65.13 H new ATOM 0 HZ1 LYS A 26 -0.476 -7.913 11.207 1.00 32.00 H new ATOM 0 HZ2 LYS A 26 0.677 -6.683 11.413 1.00 32.00 H new ATOM 0 HZ3 LYS A 26 -0.698 -6.407 10.455 1.00 32.00 H new ATOM 419 N GLU A 27 1.305 -3.017 4.650 1.00 70.23 N ATOM 420 CA GLU A 27 2.017 -2.378 3.540 1.00 41.05 C ATOM 421 C GLU A 27 1.193 -1.233 2.937 1.00 53.44 C ATOM 422 O GLU A 27 1.728 -0.175 2.639 1.00 53.23 O ATOM 423 CB GLU A 27 2.337 -3.443 2.458 1.00 5.14 C ATOM 424 CG GLU A 27 3.314 -4.545 2.916 1.00 54.05 C ATOM 425 CD GLU A 27 4.738 -4.019 3.171 1.00 52.44 C ATOM 426 OE1 GLU A 27 5.484 -3.817 2.187 1.00 53.34 O ATOM 427 OE2 GLU A 27 5.114 -3.782 4.348 1.00 51.44 O ATOM 0 H GLU A 27 1.065 -3.991 4.467 1.00 70.23 H new ATOM 0 HA GLU A 27 2.945 -1.950 3.918 1.00 41.05 H new ATOM 0 HB2 GLU A 27 1.405 -3.910 2.139 1.00 5.14 H new ATOM 0 HB3 GLU A 27 2.757 -2.942 1.586 1.00 5.14 H new ATOM 0 HG2 GLU A 27 2.933 -5.004 3.829 1.00 54.05 H new ATOM 0 HG3 GLU A 27 3.352 -5.327 2.158 1.00 54.05 H new ATOM 434 N ALA A 28 -0.119 -1.449 2.835 1.00 73.42 N ATOM 435 CA ALA A 28 -1.018 -0.574 2.083 1.00 21.33 C ATOM 436 C ALA A 28 -1.195 0.780 2.770 1.00 13.10 C ATOM 437 O ALA A 28 -0.901 1.824 2.177 1.00 55.03 O ATOM 438 CB ALA A 28 -2.367 -1.285 1.859 1.00 11.21 C ATOM 0 H ALA A 28 -0.590 -2.240 3.274 1.00 73.42 H new ATOM 0 HA ALA A 28 -0.571 -0.368 1.111 1.00 21.33 H new ATOM 0 HB1 ALA A 28 -3.035 -0.631 1.299 1.00 11.21 H new ATOM 0 HB2 ALA A 28 -2.205 -2.205 1.297 1.00 11.21 H new ATOM 0 HB3 ALA A 28 -2.817 -1.523 2.823 1.00 11.21 H new ATOM 444 N ARG A 29 -1.595 0.743 4.047 1.00 33.32 N ATOM 445 CA ARG A 29 -1.946 1.951 4.810 1.00 12.14 C ATOM 446 C ARG A 29 -0.706 2.803 5.111 1.00 43.05 C ATOM 447 O ARG A 29 -0.744 4.033 4.979 1.00 43.33 O ATOM 448 CB ARG A 29 -2.693 1.561 6.111 1.00 51.13 C ATOM 449 CG ARG A 29 -1.866 0.718 7.120 1.00 74.35 C ATOM 450 CD ARG A 29 -2.730 0.002 8.167 1.00 55.42 C ATOM 451 NE ARG A 29 -1.924 -0.903 8.997 1.00 22.00 N ATOM 452 CZ ARG A 29 -2.254 -2.158 9.333 1.00 60.11 C ATOM 453 NH1 ARG A 29 -3.394 -2.692 8.905 1.00 4.24 N ATOM 454 NH2 ARG A 29 -1.431 -2.868 10.087 1.00 72.43 N ATOM 0 H ARG A 29 -1.685 -0.122 4.581 1.00 33.32 H new ATOM 0 HA ARG A 29 -2.612 2.561 4.200 1.00 12.14 H new ATOM 0 HB2 ARG A 29 -3.024 2.473 6.609 1.00 51.13 H new ATOM 0 HB3 ARG A 29 -3.589 1.001 5.843 1.00 51.13 H new ATOM 0 HG2 ARG A 29 -1.284 -0.023 6.572 1.00 74.35 H new ATOM 0 HG3 ARG A 29 -1.155 1.369 7.629 1.00 74.35 H new ATOM 0 HD2 ARG A 29 -3.222 0.739 8.802 1.00 55.42 H new ATOM 0 HD3 ARG A 29 -3.517 -0.563 7.667 1.00 55.42 H new ATOM 0 HE ARG A 29 -1.036 -0.545 9.348 1.00 22.00 H new ATOM 0 HH11 ARG A 29 -4.024 -2.146 8.317 1.00 4.24 H new ATOM 0 HH12 ARG A 29 -3.639 -3.648 9.165 1.00 4.24 H new ATOM 0 HH21 ARG A 29 -0.553 -2.460 10.408 1.00 72.43 H new ATOM 0 HH22 ARG A 29 -1.674 -3.824 10.347 1.00 72.43 H new ATOM 468 N ARG A 30 0.406 2.124 5.470 1.00 43.11 N ATOM 469 CA ARG A 30 1.660 2.794 5.825 1.00 4.32 C ATOM 470 C ARG A 30 2.250 3.489 4.600 1.00 13.41 C ATOM 471 O ARG A 30 2.473 4.688 4.654 1.00 44.24 O ATOM 472 CB ARG A 30 2.679 1.789 6.432 1.00 3.02 C ATOM 473 CG ARG A 30 2.263 1.161 7.789 1.00 2.43 C ATOM 474 CD ARG A 30 2.282 2.137 8.983 1.00 34.32 C ATOM 475 NE ARG A 30 1.218 3.163 8.929 1.00 25.30 N ATOM 476 CZ ARG A 30 1.138 4.237 9.741 1.00 41.23 C ATOM 477 NH1 ARG A 30 2.048 4.454 10.690 1.00 45.23 N ATOM 478 NH2 ARG A 30 0.137 5.090 9.609 1.00 64.12 N ATOM 0 H ARG A 30 0.452 1.106 5.519 1.00 43.11 H new ATOM 0 HA ARG A 30 1.444 3.546 6.584 1.00 4.32 H new ATOM 0 HB2 ARG A 30 2.844 0.986 5.714 1.00 3.02 H new ATOM 0 HB3 ARG A 30 3.633 2.299 6.564 1.00 3.02 H new ATOM 0 HG2 ARG A 30 1.259 0.748 7.690 1.00 2.43 H new ATOM 0 HG3 ARG A 30 2.930 0.327 8.008 1.00 2.43 H new ATOM 0 HD2 ARG A 30 2.180 1.568 9.907 1.00 34.32 H new ATOM 0 HD3 ARG A 30 3.252 2.633 9.020 1.00 34.32 H new ATOM 0 HE ARG A 30 0.489 3.050 8.224 1.00 25.30 H new ATOM 0 HH11 ARG A 30 2.823 3.802 10.812 1.00 45.23 H new ATOM 0 HH12 ARG A 30 1.970 5.272 11.294 1.00 45.23 H new ATOM 0 HH21 ARG A 30 -0.574 4.936 8.894 1.00 64.12 H new ATOM 0 HH22 ARG A 30 0.075 5.903 10.222 1.00 64.12 H new ATOM 492 N THR A 31 2.408 2.738 3.480 1.00 13.32 N ATOM 493 CA THR A 31 3.019 3.270 2.231 1.00 34.50 C ATOM 494 C THR A 31 2.280 4.525 1.707 1.00 52.22 C ATOM 495 O THR A 31 2.911 5.459 1.201 1.00 52.42 O ATOM 496 CB THR A 31 3.099 2.167 1.120 1.00 51.21 C ATOM 497 OG1 THR A 31 3.891 1.073 1.597 1.00 3.03 O ATOM 498 CG2 THR A 31 3.712 2.675 -0.198 1.00 21.12 C ATOM 0 H THR A 31 2.121 1.761 3.415 1.00 13.32 H new ATOM 0 HA THR A 31 4.035 3.574 2.484 1.00 34.50 H new ATOM 0 HB THR A 31 2.075 1.860 0.909 1.00 51.21 H new ATOM 0 HG1 THR A 31 3.313 0.425 2.052 1.00 3.03 H new ATOM 0 HG21 THR A 31 3.738 1.862 -0.924 1.00 21.12 H new ATOM 0 HG22 THR A 31 3.106 3.492 -0.590 1.00 21.12 H new ATOM 0 HG23 THR A 31 4.726 3.030 -0.015 1.00 21.12 H new ATOM 506 N LYS A 32 0.944 4.543 1.893 1.00 1.43 N ATOM 507 CA LYS A 32 0.089 5.696 1.545 1.00 12.30 C ATOM 508 C LYS A 32 0.461 6.949 2.371 1.00 53.15 C ATOM 509 O LYS A 32 0.762 8.013 1.817 1.00 44.43 O ATOM 510 CB LYS A 32 -1.412 5.333 1.783 1.00 14.24 C ATOM 511 CG LYS A 32 -2.044 4.405 0.716 1.00 20.54 C ATOM 512 CD LYS A 32 -2.164 5.087 -0.669 1.00 34.43 C ATOM 513 CE LYS A 32 -2.996 6.386 -0.626 1.00 21.34 C ATOM 514 NZ LYS A 32 -4.367 6.178 -0.124 1.00 44.23 N ATOM 0 H LYS A 32 0.428 3.758 2.289 1.00 1.43 H new ATOM 0 HA LYS A 32 0.250 5.927 0.492 1.00 12.30 H new ATOM 0 HB2 LYS A 32 -1.503 4.854 2.758 1.00 14.24 H new ATOM 0 HB3 LYS A 32 -1.990 6.256 1.826 1.00 14.24 H new ATOM 0 HG2 LYS A 32 -1.441 3.502 0.621 1.00 20.54 H new ATOM 0 HG3 LYS A 32 -3.033 4.093 1.051 1.00 20.54 H new ATOM 0 HD2 LYS A 32 -1.166 5.312 -1.046 1.00 34.43 H new ATOM 0 HD3 LYS A 32 -2.621 4.391 -1.373 1.00 34.43 H new ATOM 0 HE2 LYS A 32 -2.490 7.114 0.008 1.00 21.34 H new ATOM 0 HE3 LYS A 32 -3.043 6.814 -1.627 1.00 21.34 H new ATOM 0 HZ1 LYS A 32 -4.892 7.075 -0.166 1.00 44.23 H new ATOM 0 HZ2 LYS A 32 -4.848 5.467 -0.712 1.00 44.23 H new ATOM 0 HZ3 LYS A 32 -4.329 5.845 0.860 1.00 44.23 H new ATOM 528 N GLU A 33 0.461 6.772 3.702 1.00 55.34 N ATOM 529 CA GLU A 33 0.631 7.862 4.687 1.00 73.13 C ATOM 530 C GLU A 33 2.090 8.355 4.752 1.00 32.42 C ATOM 531 O GLU A 33 2.333 9.518 5.092 1.00 65.41 O ATOM 532 CB GLU A 33 0.133 7.373 6.072 1.00 0.14 C ATOM 533 CG GLU A 33 -1.377 7.030 6.107 1.00 53.02 C ATOM 534 CD GLU A 33 -1.815 6.388 7.432 1.00 64.43 C ATOM 535 OE1 GLU A 33 -2.008 7.122 8.426 1.00 43.13 O ATOM 536 OE2 GLU A 33 -1.934 5.140 7.498 1.00 51.02 O ATOM 0 H GLU A 33 0.341 5.856 4.134 1.00 55.34 H new ATOM 0 HA GLU A 33 0.034 8.718 4.372 1.00 73.13 H new ATOM 0 HB2 GLU A 33 0.703 6.491 6.362 1.00 0.14 H new ATOM 0 HB3 GLU A 33 0.338 8.144 6.815 1.00 0.14 H new ATOM 0 HG2 GLU A 33 -1.955 7.939 5.942 1.00 53.02 H new ATOM 0 HG3 GLU A 33 -1.609 6.351 5.286 1.00 53.02 H new ATOM 543 N GLU A 34 3.044 7.463 4.412 1.00 31.44 N ATOM 544 CA GLU A 34 4.493 7.765 4.399 1.00 51.35 C ATOM 545 C GLU A 34 4.825 8.842 3.359 1.00 3.31 C ATOM 546 O GLU A 34 5.652 9.731 3.604 1.00 4.22 O ATOM 547 CB GLU A 34 5.326 6.483 4.140 1.00 73.15 C ATOM 548 CG GLU A 34 5.396 5.512 5.332 1.00 44.03 C ATOM 549 CD GLU A 34 6.170 4.237 4.983 1.00 54.25 C ATOM 550 OE1 GLU A 34 7.421 4.263 5.017 1.00 50.02 O ATOM 551 OE2 GLU A 34 5.543 3.221 4.631 1.00 54.34 O ATOM 0 H GLU A 34 2.830 6.505 4.136 1.00 31.44 H new ATOM 0 HA GLU A 34 4.758 8.151 5.383 1.00 51.35 H new ATOM 0 HB2 GLU A 34 4.902 5.957 3.284 1.00 73.15 H new ATOM 0 HB3 GLU A 34 6.340 6.774 3.865 1.00 73.15 H new ATOM 0 HG2 GLU A 34 5.874 6.008 6.177 1.00 44.03 H new ATOM 0 HG3 GLU A 34 4.386 5.249 5.647 1.00 44.03 H new ATOM 558 N GLU A 35 4.138 8.778 2.222 1.00 53.32 N ATOM 559 CA GLU A 35 4.322 9.736 1.125 1.00 62.22 C ATOM 560 C GLU A 35 3.694 11.100 1.455 1.00 52.44 C ATOM 561 O GLU A 35 4.017 12.099 0.820 1.00 41.15 O ATOM 562 CB GLU A 35 3.718 9.147 -0.159 1.00 51.13 C ATOM 563 CG GLU A 35 4.238 7.743 -0.525 1.00 10.04 C ATOM 564 CD GLU A 35 5.746 7.688 -0.820 1.00 3.02 C ATOM 565 OE1 GLU A 35 6.554 7.536 0.126 1.00 11.41 O ATOM 566 OE2 GLU A 35 6.133 7.798 -1.995 1.00 51.13 O ATOM 0 H GLU A 35 3.437 8.062 2.031 1.00 53.32 H new ATOM 0 HA GLU A 35 5.389 9.907 0.980 1.00 62.22 H new ATOM 0 HB2 GLU A 35 2.635 9.102 -0.048 1.00 51.13 H new ATOM 0 HB3 GLU A 35 3.926 9.825 -0.987 1.00 51.13 H new ATOM 0 HG2 GLU A 35 4.014 7.060 0.294 1.00 10.04 H new ATOM 0 HG3 GLU A 35 3.695 7.383 -1.398 1.00 10.04 H new ATOM 573 N CYS A 36 2.793 11.116 2.452 1.00 4.13 N ATOM 574 CA CYS A 36 2.123 12.337 2.909 1.00 32.13 C ATOM 575 C CYS A 36 2.807 12.911 4.177 1.00 3.10 C ATOM 576 O CYS A 36 2.594 14.076 4.525 1.00 44.45 O ATOM 577 CB CYS A 36 0.639 12.022 3.180 1.00 61.13 C ATOM 578 SG CYS A 36 -0.157 11.044 1.855 1.00 21.11 S ATOM 0 H CYS A 36 2.511 10.279 2.962 1.00 4.13 H new ATOM 0 HA CYS A 36 2.197 13.098 2.132 1.00 32.13 H new ATOM 0 HB2 CYS A 36 0.558 11.477 4.121 1.00 61.13 H new ATOM 0 HB3 CYS A 36 0.095 12.958 3.306 1.00 61.13 H new ATOM 583 N ARG A 37 3.648 12.092 4.851 1.00 14.30 N ATOM 584 CA ARG A 37 4.298 12.481 6.132 1.00 43.15 C ATOM 585 C ARG A 37 5.680 13.106 5.899 1.00 50.32 C ATOM 586 O ARG A 37 6.210 13.763 6.801 1.00 23.12 O ATOM 587 CB ARG A 37 4.398 11.255 7.116 1.00 31.10 C ATOM 588 CG ARG A 37 5.480 10.166 6.817 1.00 25.30 C ATOM 589 CD ARG A 37 6.865 10.405 7.469 1.00 2.31 C ATOM 590 NE ARG A 37 7.846 9.350 7.153 1.00 22.21 N ATOM 591 CZ ARG A 37 9.156 9.393 7.462 1.00 71.52 C ATOM 592 NH1 ARG A 37 9.687 10.438 8.094 1.00 22.21 N ATOM 593 NH2 ARG A 37 9.931 8.374 7.158 1.00 30.10 N ATOM 0 H ARG A 37 3.895 11.155 4.531 1.00 14.30 H new ATOM 0 HA ARG A 37 3.667 13.238 6.597 1.00 43.15 H new ATOM 0 HB2 ARG A 37 4.582 11.644 8.118 1.00 31.10 H new ATOM 0 HB3 ARG A 37 3.425 10.763 7.138 1.00 31.10 H new ATOM 0 HG2 ARG A 37 5.101 9.201 7.153 1.00 25.30 H new ATOM 0 HG3 ARG A 37 5.613 10.098 5.737 1.00 25.30 H new ATOM 0 HD2 ARG A 37 7.255 11.367 7.136 1.00 2.31 H new ATOM 0 HD3 ARG A 37 6.744 10.468 8.550 1.00 2.31 H new ATOM 0 HE ARG A 37 7.506 8.523 6.662 1.00 22.21 H new ATOM 0 HH11 ARG A 37 9.098 11.229 8.355 1.00 22.21 H new ATOM 0 HH12 ARG A 37 10.682 10.447 8.317 1.00 22.21 H new ATOM 0 HH21 ARG A 37 9.539 7.557 6.691 1.00 30.10 H new ATOM 0 HH22 ARG A 37 10.924 8.401 7.390 1.00 30.10 H new ATOM 607 N LYS A 38 6.249 12.893 4.689 1.00 63.53 N ATOM 608 CA LYS A 38 7.639 13.291 4.358 1.00 43.24 C ATOM 609 C LYS A 38 7.881 14.823 4.569 1.00 14.32 C ATOM 610 O LYS A 38 6.986 15.636 4.226 1.00 63.32 O ATOM 611 CB LYS A 38 8.020 12.784 2.917 1.00 2.04 C ATOM 612 CG LYS A 38 7.235 13.411 1.729 1.00 41.34 C ATOM 613 CD LYS A 38 7.850 14.752 1.234 1.00 72.32 C ATOM 614 CE LYS A 38 6.952 15.498 0.245 1.00 10.31 C ATOM 615 NZ LYS A 38 7.477 16.847 -0.097 1.00 33.24 N ATOM 616 OXT LYS A 38 8.955 15.201 5.084 1.00 36.89 O ATOM 0 H LYS A 38 5.759 12.442 3.916 1.00 63.53 H new ATOM 0 HA LYS A 38 8.318 12.803 5.058 1.00 43.24 H new ATOM 0 HB2 LYS A 38 9.082 12.970 2.760 1.00 2.04 H new ATOM 0 HB3 LYS A 38 7.878 11.704 2.887 1.00 2.04 H new ATOM 0 HG2 LYS A 38 7.211 12.702 0.902 1.00 41.34 H new ATOM 0 HG3 LYS A 38 6.202 13.582 2.033 1.00 41.34 H new ATOM 0 HD2 LYS A 38 8.045 15.394 2.093 1.00 72.32 H new ATOM 0 HD3 LYS A 38 8.811 14.551 0.761 1.00 72.32 H new ATOM 0 HE2 LYS A 38 6.853 14.909 -0.667 1.00 10.31 H new ATOM 0 HE3 LYS A 38 5.953 15.598 0.670 1.00 10.31 H new ATOM 0 HZ1 LYS A 38 6.833 17.310 -0.769 1.00 33.24 H new ATOM 0 HZ2 LYS A 38 7.547 17.422 0.767 1.00 33.24 H new ATOM 0 HZ3 LYS A 38 8.419 16.754 -0.528 1.00 33.24 H new TER 630 LYS A 38