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 Set 1.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -127:sc= 0.0264 (180deg=-0.0858) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 120:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.297 K(o=0.3,f=-5.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -5.04! K(o=-5!,f=-2.9) USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= 0.793 (180deg=0.573) USER MOD Single : A 31 THR OG1 : rot 82:sc= 1.24 USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= -0.04 (180deg=-0.342) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.890 -11.052 -6.336 1.00 60.35 N ATOM 2 CA GLN A 1 -5.439 -9.769 -6.931 1.00 31.14 C ATOM 3 C GLN A 1 -4.319 -9.151 -6.075 1.00 1.23 C ATOM 4 O GLN A 1 -4.230 -9.415 -4.871 1.00 12.12 O ATOM 5 CB GLN A 1 -6.630 -8.781 -7.065 1.00 71.45 C ATOM 6 CG GLN A 1 -7.768 -9.278 -7.970 1.00 0.33 C ATOM 7 CD GLN A 1 -8.916 -8.275 -8.131 1.00 1.12 C ATOM 8 OE1 GLN A 1 -8.902 -7.432 -9.030 1.00 74.42 O ATOM 9 NE2 GLN A 1 -9.899 -8.336 -7.244 1.00 13.40 N ATOM 0 H1 GLN A 1 -5.852 -11.801 -7.056 1.00 60.35 H new ATOM 0 H2 GLN A 1 -5.268 -11.304 -5.541 1.00 60.35 H new ATOM 0 H3 GLN A 1 -6.867 -10.951 -5.993 1.00 60.35 H new ATOM 0 HA GLN A 1 -5.046 -9.967 -7.928 1.00 31.14 H new ATOM 0 HB2 GLN A 1 -7.033 -8.580 -6.072 1.00 71.45 H new ATOM 0 HB3 GLN A 1 -6.258 -7.834 -7.456 1.00 71.45 H new ATOM 0 HG2 GLN A 1 -7.361 -9.511 -8.954 1.00 0.33 H new ATOM 0 HG3 GLN A 1 -8.165 -10.207 -7.561 1.00 0.33 H new ATOM 0 HE21 GLN A 1 -9.882 -9.046 -6.512 1.00 13.40 H new ATOM 0 HE22 GLN A 1 -10.673 -7.673 -7.294 1.00 13.40 H new ATOM 20 N CYS A 2 -3.454 -8.351 -6.720 1.00 1.53 N ATOM 21 CA CYS A 2 -2.409 -7.564 -6.046 1.00 71.32 C ATOM 22 C CYS A 2 -2.926 -6.127 -5.826 1.00 63.04 C ATOM 23 O CYS A 2 -3.399 -5.483 -6.777 1.00 75.34 O ATOM 24 CB CYS A 2 -1.124 -7.573 -6.902 1.00 4.12 C ATOM 25 SG CYS A 2 -0.499 -9.252 -7.259 1.00 31.44 S ATOM 0 H CYS A 2 -3.461 -8.232 -7.733 1.00 1.53 H new ATOM 0 HA CYS A 2 -2.171 -8.000 -5.076 1.00 71.32 H new ATOM 0 HB2 CYS A 2 -1.320 -7.059 -7.843 1.00 4.12 H new ATOM 0 HB3 CYS A 2 -0.349 -7.007 -6.385 1.00 4.12 H new ATOM 30 N TYR A 3 -2.837 -5.650 -4.569 1.00 32.44 N ATOM 31 CA TYR A 3 -3.420 -4.366 -4.130 1.00 54.51 C ATOM 32 C TYR A 3 -2.657 -3.184 -4.761 1.00 13.14 C ATOM 33 O TYR A 3 -1.545 -2.861 -4.337 1.00 64.41 O ATOM 34 CB TYR A 3 -3.401 -4.279 -2.564 1.00 40.42 C ATOM 35 CG TYR A 3 -4.541 -3.444 -1.946 1.00 60.42 C ATOM 36 CD1 TYR A 3 -5.842 -3.953 -1.910 1.00 40.45 C ATOM 37 CD2 TYR A 3 -4.331 -2.163 -1.419 1.00 2.14 C ATOM 38 CE1 TYR A 3 -6.881 -3.228 -1.376 1.00 31.21 C ATOM 39 CE2 TYR A 3 -5.378 -1.435 -0.891 1.00 31.00 C ATOM 40 CZ TYR A 3 -6.648 -1.972 -0.873 1.00 71.32 C ATOM 41 OH TYR A 3 -7.684 -1.242 -0.356 1.00 61.24 O ATOM 0 H TYR A 3 -2.354 -6.150 -3.822 1.00 32.44 H new ATOM 0 HA TYR A 3 -4.456 -4.312 -4.465 1.00 54.51 H new ATOM 0 HB2 TYR A 3 -3.449 -5.289 -2.158 1.00 40.42 H new ATOM 0 HB3 TYR A 3 -2.448 -3.854 -2.250 1.00 40.42 H new ATOM 0 HD1 TYR A 3 -6.035 -4.937 -2.310 1.00 40.45 H new ATOM 0 HD2 TYR A 3 -3.337 -1.740 -1.426 1.00 2.14 H new ATOM 0 HE1 TYR A 3 -7.877 -3.645 -1.352 1.00 31.21 H new ATOM 0 HE2 TYR A 3 -5.203 -0.447 -0.493 1.00 31.00 H new ATOM 0 HH TYR A 3 -7.349 -0.376 -0.041 1.00 61.24 H new ATOM 51 N THR A 4 -3.248 -2.586 -5.808 1.00 31.20 N ATOM 52 CA THR A 4 -2.691 -1.412 -6.492 1.00 41.42 C ATOM 53 C THR A 4 -3.423 -0.138 -6.008 1.00 20.31 C ATOM 54 O THR A 4 -4.639 -0.008 -6.190 1.00 3.24 O ATOM 55 CB THR A 4 -2.814 -1.566 -8.041 1.00 40.24 C ATOM 56 OG1 THR A 4 -2.307 -2.854 -8.425 1.00 62.23 O ATOM 57 CG2 THR A 4 -2.038 -0.464 -8.792 1.00 51.45 C ATOM 0 H THR A 4 -4.131 -2.907 -6.205 1.00 31.20 H new ATOM 0 HA THR A 4 -1.632 -1.327 -6.249 1.00 41.42 H new ATOM 0 HB THR A 4 -3.866 -1.472 -8.309 1.00 40.24 H new ATOM 0 HG1 THR A 4 -2.382 -2.959 -9.396 1.00 62.23 H new ATOM 0 HG21 THR A 4 -2.150 -0.608 -9.867 1.00 51.45 H new ATOM 0 HG22 THR A 4 -2.433 0.513 -8.514 1.00 51.45 H new ATOM 0 HG23 THR A 4 -0.982 -0.517 -8.527 1.00 51.45 H new ATOM 65 N PHE A 5 -2.669 0.783 -5.396 1.00 55.51 N ATOM 66 CA PHE A 5 -3.201 2.008 -4.776 1.00 40.35 C ATOM 67 C PHE A 5 -2.275 3.193 -5.070 1.00 74.01 C ATOM 68 O PHE A 5 -1.060 3.074 -4.960 1.00 64.25 O ATOM 69 CB PHE A 5 -3.358 1.807 -3.231 1.00 64.33 C ATOM 70 CG PHE A 5 -2.114 1.218 -2.523 1.00 34.00 C ATOM 71 CD1 PHE A 5 -1.860 -0.143 -2.591 1.00 74.02 C ATOM 72 CD2 PHE A 5 -1.214 2.017 -1.808 1.00 34.04 C ATOM 73 CE1 PHE A 5 -0.766 -0.699 -1.972 1.00 60.43 C ATOM 74 CE2 PHE A 5 -0.113 1.454 -1.182 1.00 23.43 C ATOM 75 CZ PHE A 5 0.109 0.091 -1.272 1.00 74.42 C ATOM 0 H PHE A 5 -1.656 0.699 -5.315 1.00 55.51 H new ATOM 0 HA PHE A 5 -4.183 2.220 -5.200 1.00 40.35 H new ATOM 0 HB2 PHE A 5 -3.596 2.768 -2.776 1.00 64.33 H new ATOM 0 HB3 PHE A 5 -4.208 1.149 -3.049 1.00 64.33 H new ATOM 0 HD1 PHE A 5 -2.536 -0.780 -3.142 1.00 74.02 H new ATOM 0 HD2 PHE A 5 -1.379 3.082 -1.744 1.00 34.04 H new ATOM 0 HE1 PHE A 5 -0.595 -1.763 -2.037 1.00 60.43 H new ATOM 0 HE2 PHE A 5 0.570 2.078 -0.625 1.00 23.43 H new ATOM 0 HZ PHE A 5 0.970 -0.350 -0.792 1.00 74.42 H new ATOM 85 N ARG A 6 -2.870 4.345 -5.386 1.00 42.35 N ATOM 86 CA ARG A 6 -2.141 5.577 -5.726 1.00 72.03 C ATOM 87 C ARG A 6 -2.241 6.568 -4.570 1.00 72.45 C ATOM 88 O ARG A 6 -3.346 6.834 -4.074 1.00 53.32 O ATOM 89 CB ARG A 6 -2.710 6.176 -7.055 1.00 0.52 C ATOM 90 CG ARG A 6 -2.263 7.637 -7.400 1.00 44.33 C ATOM 91 CD ARG A 6 -3.314 8.703 -7.013 1.00 62.44 C ATOM 92 NE ARG A 6 -2.943 10.061 -7.423 1.00 64.44 N ATOM 93 CZ ARG A 6 -3.587 11.177 -7.037 1.00 22.05 C ATOM 94 NH1 ARG A 6 -4.647 11.117 -6.219 1.00 33.00 N ATOM 95 NH2 ARG A 6 -3.172 12.347 -7.477 1.00 75.40 N ATOM 0 H ARG A 6 -3.884 4.454 -5.414 1.00 42.35 H new ATOM 0 HA ARG A 6 -1.086 5.355 -5.885 1.00 72.03 H new ATOM 0 HB2 ARG A 6 -2.417 5.524 -7.878 1.00 0.52 H new ATOM 0 HB3 ARG A 6 -3.799 6.154 -7.003 1.00 0.52 H new ATOM 0 HG2 ARG A 6 -1.327 7.855 -6.885 1.00 44.33 H new ATOM 0 HG3 ARG A 6 -2.062 7.706 -8.469 1.00 44.33 H new ATOM 0 HD2 ARG A 6 -4.270 8.442 -7.468 1.00 62.44 H new ATOM 0 HD3 ARG A 6 -3.459 8.684 -5.933 1.00 62.44 H new ATOM 0 HE ARG A 6 -2.141 10.167 -8.044 1.00 64.44 H new ATOM 0 HH11 ARG A 6 -4.978 10.214 -5.878 1.00 33.00 H new ATOM 0 HH12 ARG A 6 -5.123 11.974 -5.937 1.00 33.00 H new ATOM 0 HH21 ARG A 6 -2.369 12.401 -8.104 1.00 75.40 H new ATOM 0 HH22 ARG A 6 -3.653 13.200 -7.191 1.00 75.40 H new ATOM 109 N SER A 7 -1.092 7.104 -4.129 1.00 13.42 N ATOM 110 CA SER A 7 -1.059 8.140 -3.098 1.00 21.00 C ATOM 111 C SER A 7 -1.087 9.520 -3.766 1.00 71.32 C ATOM 112 O SER A 7 -0.430 9.725 -4.788 1.00 42.45 O ATOM 113 CB SER A 7 0.182 7.977 -2.187 1.00 64.32 C ATOM 114 OG SER A 7 0.253 8.996 -1.192 1.00 4.43 O ATOM 0 H SER A 7 -0.172 6.832 -4.476 1.00 13.42 H new ATOM 0 HA SER A 7 -1.937 8.041 -2.460 1.00 21.00 H new ATOM 0 HB2 SER A 7 0.151 7.000 -1.704 1.00 64.32 H new ATOM 0 HB3 SER A 7 1.085 8.003 -2.797 1.00 64.32 H new ATOM 0 HG SER A 7 0.231 8.586 -0.302 1.00 4.43 H new ATOM 120 N GLU A 8 -1.861 10.437 -3.172 1.00 33.33 N ATOM 121 CA GLU A 8 -2.059 11.810 -3.679 1.00 0.40 C ATOM 122 C GLU A 8 -0.760 12.629 -3.493 1.00 34.22 C ATOM 123 O GLU A 8 -0.390 13.438 -4.352 1.00 32.33 O ATOM 124 CB GLU A 8 -3.271 12.461 -2.923 1.00 22.33 C ATOM 125 CG GLU A 8 -4.008 13.611 -3.654 1.00 54.54 C ATOM 126 CD GLU A 8 -3.157 14.875 -3.886 1.00 1.23 C ATOM 127 OE1 GLU A 8 -2.830 15.577 -2.905 1.00 1.53 O ATOM 128 OE2 GLU A 8 -2.802 15.168 -5.047 1.00 71.03 O ATOM 0 H GLU A 8 -2.377 10.248 -2.313 1.00 33.33 H new ATOM 0 HA GLU A 8 -2.287 11.794 -4.745 1.00 0.40 H new ATOM 0 HB2 GLU A 8 -3.996 11.677 -2.703 1.00 22.33 H new ATOM 0 HB3 GLU A 8 -2.912 12.840 -1.966 1.00 22.33 H new ATOM 0 HG2 GLU A 8 -4.360 13.244 -4.618 1.00 54.54 H new ATOM 0 HG3 GLU A 8 -4.891 13.885 -3.076 1.00 54.54 H new ATOM 135 N CYS A 9 -0.037 12.346 -2.393 1.00 51.25 N ATOM 136 CA CYS A 9 1.165 13.107 -1.979 1.00 61.21 C ATOM 137 C CYS A 9 2.440 12.700 -2.781 1.00 23.40 C ATOM 138 O CYS A 9 3.565 12.884 -2.300 1.00 63.21 O ATOM 139 CB CYS A 9 1.385 12.886 -0.472 1.00 64.02 C ATOM 140 SG CYS A 9 -0.109 13.100 0.544 1.00 51.44 S ATOM 0 H CYS A 9 -0.269 11.580 -1.761 1.00 51.25 H new ATOM 0 HA CYS A 9 0.994 14.162 -2.193 1.00 61.21 H new ATOM 0 HB2 CYS A 9 1.774 11.879 -0.318 1.00 64.02 H new ATOM 0 HB3 CYS A 9 2.150 13.580 -0.123 1.00 64.02 H new ATOM 145 N THR A 10 2.251 12.226 -4.021 1.00 3.54 N ATOM 146 CA THR A 10 3.326 11.708 -4.889 1.00 23.31 C ATOM 147 C THR A 10 2.790 11.458 -6.313 1.00 13.44 C ATOM 148 O THR A 10 3.556 11.482 -7.282 1.00 43.43 O ATOM 149 CB THR A 10 3.955 10.392 -4.308 1.00 61.14 C ATOM 150 OG1 THR A 10 5.034 9.930 -5.136 1.00 24.23 O ATOM 151 CG2 THR A 10 2.925 9.261 -4.159 1.00 0.41 C ATOM 0 H THR A 10 1.331 12.190 -4.460 1.00 3.54 H new ATOM 0 HA THR A 10 4.111 12.463 -4.929 1.00 23.31 H new ATOM 0 HB THR A 10 4.328 10.648 -3.316 1.00 61.14 H new ATOM 0 HG1 THR A 10 5.412 9.110 -4.754 1.00 24.23 H new ATOM 0 HG21 THR A 10 3.414 8.375 -3.753 1.00 0.41 H new ATOM 0 HG22 THR A 10 2.131 9.579 -3.483 1.00 0.41 H new ATOM 0 HG23 THR A 10 2.499 9.026 -5.134 1.00 0.41 H new ATOM 159 N ASN A 11 1.466 11.163 -6.384 1.00 40.52 N ATOM 160 CA ASN A 11 0.701 10.865 -7.624 1.00 60.43 C ATOM 161 C ASN A 11 1.034 9.457 -8.176 1.00 35.03 C ATOM 162 O ASN A 11 0.396 8.976 -9.118 1.00 44.23 O ATOM 163 CB ASN A 11 0.897 11.959 -8.716 1.00 44.50 C ATOM 164 CG ASN A 11 -0.117 11.889 -9.858 1.00 1.25 C ATOM 165 OD1 ASN A 11 -1.271 11.483 -9.668 1.00 33.21 O ATOM 166 ND2 ASN A 11 0.299 12.284 -11.049 1.00 72.01 N ATOM 0 H ASN A 11 0.881 11.125 -5.550 1.00 40.52 H new ATOM 0 HA ASN A 11 -0.354 10.873 -7.348 1.00 60.43 H new ATOM 0 HB2 ASN A 11 0.833 12.941 -8.247 1.00 44.50 H new ATOM 0 HB3 ASN A 11 1.901 11.868 -9.130 1.00 44.50 H new ATOM 0 HD21 ASN A 11 -0.338 12.260 -11.846 1.00 72.01 H new ATOM 0 HD22 ASN A 11 1.257 12.613 -11.171 1.00 72.01 H new ATOM 173 N LYS A 12 2.006 8.785 -7.551 1.00 22.14 N ATOM 174 CA LYS A 12 2.485 7.473 -7.968 1.00 4.32 C ATOM 175 C LYS A 12 1.616 6.359 -7.376 1.00 23.20 C ATOM 176 O LYS A 12 1.109 6.485 -6.248 1.00 41.33 O ATOM 177 CB LYS A 12 3.973 7.292 -7.551 1.00 0.32 C ATOM 178 CG LYS A 12 4.937 8.241 -8.294 1.00 35.33 C ATOM 179 CD LYS A 12 6.421 7.916 -8.040 1.00 15.55 C ATOM 180 CE LYS A 12 7.368 8.780 -8.895 1.00 71.14 C ATOM 181 NZ LYS A 12 8.801 8.434 -8.666 1.00 63.03 N ATOM 0 H LYS A 12 2.487 9.148 -6.728 1.00 22.14 H new ATOM 0 HA LYS A 12 2.415 7.408 -9.054 1.00 4.32 H new ATOM 0 HB2 LYS A 12 4.065 7.460 -6.478 1.00 0.32 H new ATOM 0 HB3 LYS A 12 4.273 6.261 -7.739 1.00 0.32 H new ATOM 0 HG2 LYS A 12 4.737 8.187 -9.364 1.00 35.33 H new ATOM 0 HG3 LYS A 12 4.738 9.267 -7.984 1.00 35.33 H new ATOM 0 HD2 LYS A 12 6.648 8.069 -6.985 1.00 15.55 H new ATOM 0 HD3 LYS A 12 6.601 6.863 -8.255 1.00 15.55 H new ATOM 0 HE2 LYS A 12 7.127 8.647 -9.950 1.00 71.14 H new ATOM 0 HE3 LYS A 12 7.208 9.833 -8.662 1.00 71.14 H new ATOM 0 HZ1 LYS A 12 9.403 9.038 -9.260 1.00 63.03 H new ATOM 0 HZ2 LYS A 12 9.039 8.585 -7.665 1.00 63.03 H new ATOM 0 HZ3 LYS A 12 8.961 7.436 -8.913 1.00 63.03 H new ATOM 195 N GLU A 13 1.437 5.294 -8.165 1.00 73.31 N ATOM 196 CA GLU A 13 0.706 4.094 -7.756 1.00 43.45 C ATOM 197 C GLU A 13 1.685 3.026 -7.244 1.00 15.24 C ATOM 198 O GLU A 13 2.868 3.003 -7.625 1.00 23.34 O ATOM 199 CB GLU A 13 -0.213 3.573 -8.915 1.00 55.51 C ATOM 200 CG GLU A 13 0.429 3.454 -10.324 1.00 52.51 C ATOM 201 CD GLU A 13 1.466 2.322 -10.463 1.00 61.05 C ATOM 202 OE1 GLU A 13 1.108 1.150 -10.215 1.00 14.20 O ATOM 203 OE2 GLU A 13 2.628 2.584 -10.851 1.00 32.34 O ATOM 0 H GLU A 13 1.801 5.242 -9.117 1.00 73.31 H new ATOM 0 HA GLU A 13 0.042 4.344 -6.929 1.00 43.45 H new ATOM 0 HB2 GLU A 13 -0.592 2.591 -8.631 1.00 55.51 H new ATOM 0 HB3 GLU A 13 -1.074 4.238 -8.990 1.00 55.51 H new ATOM 0 HG2 GLU A 13 -0.362 3.296 -11.057 1.00 52.51 H new ATOM 0 HG3 GLU A 13 0.909 4.401 -10.571 1.00 52.51 H new ATOM 210 N PHE A 14 1.181 2.171 -6.352 1.00 12.42 N ATOM 211 CA PHE A 14 1.970 1.158 -5.643 1.00 33.44 C ATOM 212 C PHE A 14 1.241 -0.171 -5.729 1.00 55.45 C ATOM 213 O PHE A 14 0.081 -0.264 -5.329 1.00 35.13 O ATOM 214 CB PHE A 14 2.155 1.555 -4.152 1.00 41.11 C ATOM 215 CG PHE A 14 2.691 2.972 -3.974 1.00 1.24 C ATOM 216 CD1 PHE A 14 4.038 3.245 -4.184 1.00 55.14 C ATOM 217 CD2 PHE A 14 1.844 4.029 -3.636 1.00 41.51 C ATOM 218 CE1 PHE A 14 4.522 4.530 -4.062 1.00 53.25 C ATOM 219 CE2 PHE A 14 2.332 5.312 -3.519 1.00 54.31 C ATOM 220 CZ PHE A 14 3.672 5.561 -3.728 1.00 34.14 C ATOM 0 H PHE A 14 0.194 2.162 -6.096 1.00 12.42 H new ATOM 0 HA PHE A 14 2.955 1.080 -6.103 1.00 33.44 H new ATOM 0 HB2 PHE A 14 1.198 1.467 -3.637 1.00 41.11 H new ATOM 0 HB3 PHE A 14 2.839 0.852 -3.677 1.00 41.11 H new ATOM 0 HD1 PHE A 14 4.712 2.442 -4.445 1.00 55.14 H new ATOM 0 HD2 PHE A 14 0.795 3.839 -3.464 1.00 41.51 H new ATOM 0 HE1 PHE A 14 5.570 4.729 -4.229 1.00 53.25 H new ATOM 0 HE2 PHE A 14 1.665 6.122 -3.264 1.00 54.31 H new ATOM 0 HZ PHE A 14 4.056 6.566 -3.630 1.00 34.14 H new ATOM 230 N THR A 15 1.919 -1.188 -6.244 1.00 44.42 N ATOM 231 CA THR A 15 1.380 -2.541 -6.331 1.00 2.32 C ATOM 232 C THR A 15 2.065 -3.401 -5.271 1.00 33.21 C ATOM 233 O THR A 15 3.291 -3.580 -5.311 1.00 64.33 O ATOM 234 CB THR A 15 1.632 -3.148 -7.741 1.00 74.15 C ATOM 235 OG1 THR A 15 1.209 -2.221 -8.740 1.00 34.04 O ATOM 236 CG2 THR A 15 0.881 -4.482 -7.946 1.00 0.13 C ATOM 0 H THR A 15 2.865 -1.098 -6.616 1.00 44.42 H new ATOM 0 HA THR A 15 0.303 -2.512 -6.163 1.00 2.32 H new ATOM 0 HB THR A 15 2.700 -3.347 -7.824 1.00 74.15 H new ATOM 0 HG1 THR A 15 1.369 -2.602 -9.629 1.00 34.04 H new ATOM 0 HG21 THR A 15 1.088 -4.866 -8.945 1.00 0.13 H new ATOM 0 HG22 THR A 15 1.215 -5.205 -7.202 1.00 0.13 H new ATOM 0 HG23 THR A 15 -0.191 -4.317 -7.836 1.00 0.13 H new ATOM 244 N VAL A 16 1.288 -3.887 -4.308 1.00 73.33 N ATOM 245 CA VAL A 16 1.774 -4.814 -3.289 1.00 11.40 C ATOM 246 C VAL A 16 0.958 -6.107 -3.373 1.00 42.24 C ATOM 247 O VAL A 16 -0.246 -6.072 -3.658 1.00 72.12 O ATOM 248 CB VAL A 16 1.719 -4.189 -1.846 1.00 74.14 C ATOM 249 CG1 VAL A 16 0.275 -4.015 -1.318 1.00 4.22 C ATOM 250 CG2 VAL A 16 2.589 -5.009 -0.863 1.00 41.55 C ATOM 0 H VAL A 16 0.301 -3.649 -4.211 1.00 73.33 H new ATOM 0 HA VAL A 16 2.824 -5.033 -3.481 1.00 11.40 H new ATOM 0 HB VAL A 16 2.134 -3.184 -1.919 1.00 74.14 H new ATOM 0 HG11 VAL A 16 0.303 -3.580 -0.319 1.00 4.22 H new ATOM 0 HG12 VAL A 16 -0.280 -3.356 -1.986 1.00 4.22 H new ATOM 0 HG13 VAL A 16 -0.217 -4.987 -1.277 1.00 4.22 H new ATOM 0 HG21 VAL A 16 2.538 -4.561 0.129 1.00 41.55 H new ATOM 0 HG22 VAL A 16 2.220 -6.034 -0.818 1.00 41.55 H new ATOM 0 HG23 VAL A 16 3.623 -5.011 -1.207 1.00 41.55 H new ATOM 260 N CYS A 17 1.617 -7.242 -3.160 1.00 43.45 N ATOM 261 CA CYS A 17 1.000 -8.556 -3.300 1.00 24.11 C ATOM 262 C CYS A 17 1.616 -9.470 -2.241 1.00 14.10 C ATOM 263 O CYS A 17 2.687 -10.056 -2.450 1.00 3.21 O ATOM 264 CB CYS A 17 1.211 -9.083 -4.749 1.00 20.10 C ATOM 265 SG CYS A 17 -0.181 -10.056 -5.414 1.00 41.43 S ATOM 0 H CYS A 17 2.598 -7.276 -2.884 1.00 43.45 H new ATOM 0 HA CYS A 17 -0.078 -8.516 -3.141 1.00 24.11 H new ATOM 0 HB2 CYS A 17 1.391 -8.233 -5.408 1.00 20.10 H new ATOM 0 HB3 CYS A 17 2.110 -9.699 -4.770 1.00 20.10 H new ATOM 270 N ARG A 18 0.979 -9.504 -1.065 1.00 64.35 N ATOM 271 CA ARG A 18 1.426 -10.340 0.061 1.00 13.50 C ATOM 272 C ARG A 18 0.659 -11.678 0.047 1.00 54.43 C ATOM 273 O ARG A 18 -0.483 -11.698 -0.420 1.00 12.42 O ATOM 274 CB ARG A 18 1.214 -9.591 1.404 1.00 23.02 C ATOM 275 CG ARG A 18 1.936 -8.227 1.534 1.00 32.40 C ATOM 276 CD ARG A 18 3.481 -8.320 1.565 1.00 72.12 C ATOM 277 NE ARG A 18 4.079 -8.650 0.249 1.00 3.52 N ATOM 278 CZ ARG A 18 4.932 -7.876 -0.441 1.00 62.45 C ATOM 279 NH1 ARG A 18 5.332 -6.698 0.037 1.00 0.11 N ATOM 280 NH2 ARG A 18 5.382 -8.281 -1.613 1.00 31.43 N ATOM 0 H ARG A 18 0.142 -8.956 -0.865 1.00 64.35 H new ATOM 0 HA ARG A 18 2.491 -10.548 -0.043 1.00 13.50 H new ATOM 0 HB2 ARG A 18 0.145 -9.430 1.544 1.00 23.02 H new ATOM 0 HB3 ARG A 18 1.548 -10.237 2.216 1.00 23.02 H new ATOM 0 HG2 ARG A 18 1.639 -7.592 0.699 1.00 32.40 H new ATOM 0 HG3 ARG A 18 1.596 -7.735 2.445 1.00 32.40 H new ATOM 0 HD2 ARG A 18 3.888 -7.370 1.912 1.00 72.12 H new ATOM 0 HD3 ARG A 18 3.777 -9.078 2.290 1.00 72.12 H new ATOM 0 HE ARG A 18 3.820 -9.544 -0.169 1.00 3.52 H new ATOM 0 HH11 ARG A 18 4.990 -6.371 0.941 1.00 0.11 H new ATOM 0 HH12 ARG A 18 5.981 -6.123 -0.501 1.00 0.11 H new ATOM 0 HH21 ARG A 18 5.082 -9.179 -1.992 1.00 31.43 H new ATOM 0 HH22 ARG A 18 6.030 -7.696 -2.140 1.00 31.43 H new ATOM 294 N PRO A 19 1.250 -12.798 0.587 1.00 43.12 N ATOM 295 CA PRO A 19 0.606 -14.152 0.569 1.00 51.21 C ATOM 296 C PRO A 19 -0.752 -14.197 1.304 1.00 52.35 C ATOM 297 O PRO A 19 -1.561 -15.103 1.087 1.00 62.45 O ATOM 298 CB PRO A 19 1.662 -15.062 1.264 1.00 72.11 C ATOM 299 CG PRO A 19 2.527 -14.127 2.057 1.00 53.41 C ATOM 300 CD PRO A 19 2.588 -12.854 1.247 1.00 64.43 C ATOM 0 HA PRO A 19 0.358 -14.466 -0.445 1.00 51.21 H new ATOM 0 HB2 PRO A 19 1.183 -15.798 1.910 1.00 72.11 H new ATOM 0 HB3 PRO A 19 2.249 -15.615 0.531 1.00 72.11 H new ATOM 0 HG2 PRO A 19 2.105 -13.944 3.045 1.00 53.41 H new ATOM 0 HG3 PRO A 19 3.522 -14.545 2.208 1.00 53.41 H new ATOM 0 HD2 PRO A 19 2.760 -11.983 1.880 1.00 64.43 H new ATOM 0 HD3 PRO A 19 3.396 -12.882 0.516 1.00 64.43 H new ATOM 308 N ASN A 20 -0.979 -13.195 2.162 1.00 72.32 N ATOM 309 CA ASN A 20 -2.233 -13.036 2.911 1.00 75.12 C ATOM 310 C ASN A 20 -2.624 -11.535 2.980 1.00 64.32 C ATOM 311 O ASN A 20 -1.735 -10.669 3.064 1.00 23.41 O ATOM 312 CB ASN A 20 -2.086 -13.665 4.326 1.00 42.15 C ATOM 313 CG ASN A 20 -1.040 -12.978 5.198 1.00 52.13 C ATOM 314 OD1 ASN A 20 0.153 -13.256 5.087 1.00 54.24 O ATOM 315 ND2 ASN A 20 -1.480 -12.097 6.077 1.00 53.52 N ATOM 0 H ASN A 20 -0.293 -12.466 2.358 1.00 72.32 H new ATOM 0 HA ASN A 20 -3.038 -13.561 2.397 1.00 75.12 H new ATOM 0 HB2 ASN A 20 -3.050 -13.627 4.833 1.00 42.15 H new ATOM 0 HB3 ASN A 20 -1.823 -14.718 4.220 1.00 42.15 H new ATOM 0 HD21 ASN A 20 -0.823 -11.620 6.694 1.00 53.52 H new ATOM 0 HD22 ASN A 20 -2.477 -11.893 6.139 1.00 53.52 H new ATOM 322 N PRO A 21 -3.964 -11.207 2.949 1.00 34.32 N ATOM 323 CA PRO A 21 -4.478 -9.801 2.952 1.00 54.44 C ATOM 324 C PRO A 21 -4.116 -9.014 4.231 1.00 64.35 C ATOM 325 O PRO A 21 -4.077 -7.784 4.219 1.00 41.15 O ATOM 326 CB PRO A 21 -6.021 -9.966 2.829 1.00 13.31 C ATOM 327 CG PRO A 21 -6.222 -11.348 2.289 1.00 75.11 C ATOM 328 CD PRO A 21 -5.102 -12.175 2.872 1.00 14.31 C ATOM 0 HA PRO A 21 -4.031 -9.222 2.144 1.00 54.44 H new ATOM 0 HB2 PRO A 21 -6.509 -9.846 3.796 1.00 13.31 H new ATOM 0 HB3 PRO A 21 -6.446 -9.216 2.162 1.00 13.31 H new ATOM 0 HG2 PRO A 21 -7.195 -11.745 2.579 1.00 75.11 H new ATOM 0 HG3 PRO A 21 -6.187 -11.353 1.200 1.00 75.11 H new ATOM 0 HD2 PRO A 21 -5.362 -12.569 3.854 1.00 14.31 H new ATOM 0 HD3 PRO A 21 -4.861 -13.029 2.239 1.00 14.31 H new ATOM 336 N GLU A 22 -3.838 -9.751 5.322 1.00 72.01 N ATOM 337 CA GLU A 22 -3.540 -9.168 6.645 1.00 60.13 C ATOM 338 C GLU A 22 -2.210 -8.401 6.621 1.00 4.41 C ATOM 339 O GLU A 22 -2.083 -7.395 7.304 1.00 43.15 O ATOM 340 CB GLU A 22 -3.528 -10.253 7.769 1.00 51.45 C ATOM 341 CG GLU A 22 -4.885 -10.944 8.033 1.00 4.20 C ATOM 342 CD GLU A 22 -5.395 -11.800 6.858 1.00 23.10 C ATOM 343 OE1 GLU A 22 -4.628 -12.662 6.381 1.00 3.02 O ATOM 344 OE2 GLU A 22 -6.536 -11.597 6.391 1.00 74.25 O ATOM 0 H GLU A 22 -3.813 -10.771 5.312 1.00 72.01 H new ATOM 0 HA GLU A 22 -4.341 -8.465 6.874 1.00 60.13 H new ATOM 0 HB2 GLU A 22 -2.795 -11.016 7.507 1.00 51.45 H new ATOM 0 HB3 GLU A 22 -3.188 -9.790 8.695 1.00 51.45 H new ATOM 0 HG2 GLU A 22 -4.793 -11.577 8.916 1.00 4.20 H new ATOM 0 HG3 GLU A 22 -5.630 -10.182 8.263 1.00 4.20 H new ATOM 351 N GLU A 23 -1.228 -8.873 5.825 1.00 4.22 N ATOM 352 CA GLU A 23 0.051 -8.153 5.660 1.00 2.12 C ATOM 353 C GLU A 23 -0.146 -6.930 4.757 1.00 22.00 C ATOM 354 O GLU A 23 0.450 -5.882 5.003 1.00 35.20 O ATOM 355 CB GLU A 23 1.170 -9.079 5.122 1.00 52.14 C ATOM 356 CG GLU A 23 1.434 -10.332 5.977 1.00 63.22 C ATOM 357 CD GLU A 23 1.675 -10.031 7.472 1.00 40.31 C ATOM 358 OE1 GLU A 23 0.694 -9.993 8.255 1.00 62.05 O ATOM 359 OE2 GLU A 23 2.840 -9.805 7.865 1.00 75.33 O ATOM 0 H GLU A 23 -1.295 -9.740 5.292 1.00 4.22 H new ATOM 0 HA GLU A 23 0.375 -7.810 6.643 1.00 2.12 H new ATOM 0 HB2 GLU A 23 0.908 -9.394 4.112 1.00 52.14 H new ATOM 0 HB3 GLU A 23 2.094 -8.505 5.048 1.00 52.14 H new ATOM 0 HG2 GLU A 23 0.584 -11.008 5.885 1.00 63.22 H new ATOM 0 HG3 GLU A 23 2.302 -10.856 5.578 1.00 63.22 H new ATOM 366 N VAL A 24 -1.025 -7.070 3.742 1.00 61.45 N ATOM 367 CA VAL A 24 -1.417 -5.956 2.851 1.00 60.43 C ATOM 368 C VAL A 24 -2.060 -4.807 3.673 1.00 44.54 C ATOM 369 O VAL A 24 -1.894 -3.634 3.337 1.00 4.30 O ATOM 370 CB VAL A 24 -2.416 -6.423 1.723 1.00 35.24 C ATOM 371 CG1 VAL A 24 -2.828 -5.248 0.805 1.00 34.12 C ATOM 372 CG2 VAL A 24 -1.841 -7.602 0.901 1.00 71.04 C ATOM 0 H VAL A 24 -1.481 -7.954 3.517 1.00 61.45 H new ATOM 0 HA VAL A 24 -0.508 -5.597 2.367 1.00 60.43 H new ATOM 0 HB VAL A 24 -3.316 -6.781 2.222 1.00 35.24 H new ATOM 0 HG11 VAL A 24 -3.516 -5.608 0.040 1.00 34.12 H new ATOM 0 HG12 VAL A 24 -3.317 -4.476 1.399 1.00 34.12 H new ATOM 0 HG13 VAL A 24 -1.941 -4.831 0.328 1.00 34.12 H new ATOM 0 HG21 VAL A 24 -2.558 -7.895 0.134 1.00 71.04 H new ATOM 0 HG22 VAL A 24 -0.909 -7.295 0.427 1.00 71.04 H new ATOM 0 HG23 VAL A 24 -1.651 -8.448 1.562 1.00 71.04 H new ATOM 382 N GLU A 25 -2.787 -5.173 4.754 1.00 64.13 N ATOM 383 CA GLU A 25 -3.382 -4.197 5.701 1.00 74.41 C ATOM 384 C GLU A 25 -2.318 -3.267 6.300 1.00 61.22 C ATOM 385 O GLU A 25 -2.607 -2.110 6.584 1.00 3.52 O ATOM 386 CB GLU A 25 -4.158 -4.916 6.839 1.00 12.52 C ATOM 387 CG GLU A 25 -5.478 -5.570 6.391 1.00 40.14 C ATOM 388 CD GLU A 25 -6.486 -4.560 5.805 1.00 63.01 C ATOM 389 OE1 GLU A 25 -7.136 -3.827 6.583 1.00 34.33 O ATOM 390 OE2 GLU A 25 -6.628 -4.479 4.568 1.00 63.24 O ATOM 0 H GLU A 25 -2.978 -6.146 4.995 1.00 64.13 H new ATOM 0 HA GLU A 25 -4.084 -3.590 5.129 1.00 74.41 H new ATOM 0 HB2 GLU A 25 -3.516 -5.682 7.273 1.00 12.52 H new ATOM 0 HB3 GLU A 25 -4.373 -4.195 7.628 1.00 12.52 H new ATOM 0 HG2 GLU A 25 -5.263 -6.334 5.644 1.00 40.14 H new ATOM 0 HG3 GLU A 25 -5.933 -6.076 7.242 1.00 40.14 H new ATOM 397 N LYS A 26 -1.102 -3.791 6.512 1.00 55.45 N ATOM 398 CA LYS A 26 0.039 -2.973 6.942 1.00 22.14 C ATOM 399 C LYS A 26 0.558 -2.144 5.745 1.00 53.52 C ATOM 400 O LYS A 26 0.558 -0.921 5.783 1.00 4.44 O ATOM 401 CB LYS A 26 1.180 -3.850 7.539 1.00 42.12 C ATOM 402 CG LYS A 26 0.876 -4.521 8.915 1.00 0.40 C ATOM 403 CD LYS A 26 0.080 -5.834 8.786 1.00 63.15 C ATOM 404 CE LYS A 26 -0.046 -6.597 10.116 1.00 55.43 C ATOM 405 NZ LYS A 26 -0.709 -7.917 9.928 1.00 24.11 N ATOM 0 H LYS A 26 -0.884 -4.780 6.392 1.00 55.45 H new ATOM 0 HA LYS A 26 -0.297 -2.300 7.731 1.00 22.14 H new ATOM 0 HB2 LYS A 26 1.424 -4.633 6.821 1.00 42.12 H new ATOM 0 HB3 LYS A 26 2.070 -3.230 7.648 1.00 42.12 H new ATOM 0 HG2 LYS A 26 1.816 -4.722 9.430 1.00 0.40 H new ATOM 0 HG3 LYS A 26 0.315 -3.823 9.537 1.00 0.40 H new ATOM 0 HD2 LYS A 26 -0.917 -5.611 8.406 1.00 63.15 H new ATOM 0 HD3 LYS A 26 0.566 -6.476 8.051 1.00 63.15 H new ATOM 0 HE2 LYS A 26 0.944 -6.744 10.547 1.00 55.43 H new ATOM 0 HE3 LYS A 26 -0.617 -6.000 10.826 1.00 55.43 H new ATOM 0 HZ1 LYS A 26 -1.126 -8.227 10.829 1.00 24.11 H new ATOM 0 HZ2 LYS A 26 -1.458 -7.830 9.211 1.00 24.11 H new ATOM 0 HZ3 LYS A 26 -0.007 -8.616 9.612 1.00 24.11 H new ATOM 419 N GLU A 27 0.884 -2.847 4.650 1.00 64.12 N ATOM 420 CA GLU A 27 1.600 -2.292 3.478 1.00 22.32 C ATOM 421 C GLU A 27 0.875 -1.076 2.868 1.00 44.51 C ATOM 422 O GLU A 27 1.493 -0.044 2.609 1.00 53.54 O ATOM 423 CB GLU A 27 1.770 -3.406 2.407 1.00 51.42 C ATOM 424 CG GLU A 27 2.483 -4.687 2.905 1.00 35.41 C ATOM 425 CD GLU A 27 3.992 -4.531 3.167 1.00 40.31 C ATOM 426 OE1 GLU A 27 4.377 -3.940 4.196 1.00 2.24 O ATOM 427 OE2 GLU A 27 4.806 -5.027 2.354 1.00 54.51 O ATOM 0 H GLU A 27 0.656 -3.836 4.547 1.00 64.12 H new ATOM 0 HA GLU A 27 2.575 -1.943 3.817 1.00 22.32 H new ATOM 0 HB2 GLU A 27 0.785 -3.680 2.029 1.00 51.42 H new ATOM 0 HB3 GLU A 27 2.332 -2.999 1.566 1.00 51.42 H new ATOM 0 HG2 GLU A 27 2.002 -5.018 3.825 1.00 35.41 H new ATOM 0 HG3 GLU A 27 2.337 -5.476 2.167 1.00 35.41 H new ATOM 434 N ALA A 28 -0.447 -1.214 2.690 1.00 21.01 N ATOM 435 CA ALA A 28 -1.284 -0.212 2.016 1.00 21.13 C ATOM 436 C ALA A 28 -1.351 1.098 2.810 1.00 23.23 C ATOM 437 O ALA A 28 -1.061 2.167 2.264 1.00 44.55 O ATOM 438 CB ALA A 28 -2.685 -0.776 1.751 1.00 73.12 C ATOM 0 H ALA A 28 -0.968 -2.029 3.012 1.00 21.01 H new ATOM 0 HA ALA A 28 -0.821 0.021 1.057 1.00 21.13 H new ATOM 0 HB1 ALA A 28 -3.292 -0.021 1.251 1.00 73.12 H new ATOM 0 HB2 ALA A 28 -2.608 -1.659 1.116 1.00 73.12 H new ATOM 0 HB3 ALA A 28 -3.152 -1.050 2.697 1.00 73.12 H new ATOM 444 N ARG A 29 -1.703 1.004 4.113 1.00 75.12 N ATOM 445 CA ARG A 29 -1.837 2.198 4.974 1.00 11.24 C ATOM 446 C ARG A 29 -0.476 2.886 5.193 1.00 60.03 C ATOM 447 O ARG A 29 -0.373 4.105 5.061 1.00 40.15 O ATOM 448 CB ARG A 29 -2.492 1.871 6.352 1.00 31.12 C ATOM 449 CG ARG A 29 -1.735 0.833 7.212 1.00 14.54 C ATOM 450 CD ARG A 29 -2.192 0.803 8.682 1.00 55.43 C ATOM 451 NE ARG A 29 -1.820 2.047 9.371 1.00 54.24 N ATOM 452 CZ ARG A 29 -2.153 2.390 10.617 1.00 53.15 C ATOM 453 NH1 ARG A 29 -2.904 1.594 11.377 1.00 54.24 N ATOM 454 NH2 ARG A 29 -1.710 3.536 11.106 1.00 4.12 N ATOM 0 H ARG A 29 -1.897 0.122 4.586 1.00 75.12 H new ATOM 0 HA ARG A 29 -2.501 2.881 4.444 1.00 11.24 H new ATOM 0 HB2 ARG A 29 -2.581 2.796 6.922 1.00 31.12 H new ATOM 0 HB3 ARG A 29 -3.504 1.505 6.177 1.00 31.12 H new ATOM 0 HG2 ARG A 29 -1.872 -0.157 6.777 1.00 14.54 H new ATOM 0 HG3 ARG A 29 -0.668 1.052 7.176 1.00 14.54 H new ATOM 0 HD2 ARG A 29 -3.272 0.665 8.729 1.00 55.43 H new ATOM 0 HD3 ARG A 29 -1.740 -0.049 9.191 1.00 55.43 H new ATOM 0 HE ARG A 29 -1.252 2.712 8.846 1.00 54.24 H new ATOM 0 HH11 ARG A 29 -3.236 0.703 11.009 1.00 54.24 H new ATOM 0 HH12 ARG A 29 -3.147 1.876 12.327 1.00 54.24 H new ATOM 0 HH21 ARG A 29 -1.123 4.142 10.533 1.00 4.12 H new ATOM 0 HH22 ARG A 29 -1.955 3.814 12.056 1.00 4.12 H new ATOM 468 N ARG A 30 0.564 2.076 5.474 1.00 14.51 N ATOM 469 CA ARG A 30 1.906 2.571 5.860 1.00 43.52 C ATOM 470 C ARG A 30 2.593 3.291 4.701 1.00 31.21 C ATOM 471 O ARG A 30 3.224 4.320 4.910 1.00 21.30 O ATOM 472 CB ARG A 30 2.800 1.418 6.391 1.00 12.12 C ATOM 473 CG ARG A 30 2.259 0.748 7.679 1.00 72.12 C ATOM 474 CD ARG A 30 2.293 1.666 8.916 1.00 71.33 C ATOM 475 NE ARG A 30 1.426 1.185 10.011 1.00 31.22 N ATOM 476 CZ ARG A 30 1.697 0.172 10.842 1.00 51.02 C ATOM 477 NH1 ARG A 30 2.824 -0.526 10.742 1.00 44.04 N ATOM 478 NH2 ARG A 30 0.841 -0.128 11.799 1.00 21.42 N ATOM 0 H ARG A 30 0.500 1.059 5.440 1.00 14.51 H new ATOM 0 HA ARG A 30 1.764 3.291 6.666 1.00 43.52 H new ATOM 0 HB2 ARG A 30 2.900 0.661 5.613 1.00 12.12 H new ATOM 0 HB3 ARG A 30 3.799 1.807 6.587 1.00 12.12 H new ATOM 0 HG2 ARG A 30 1.233 0.424 7.506 1.00 72.12 H new ATOM 0 HG3 ARG A 30 2.845 -0.147 7.886 1.00 72.12 H new ATOM 0 HD2 ARG A 30 3.318 1.742 9.278 1.00 71.33 H new ATOM 0 HD3 ARG A 30 1.981 2.670 8.626 1.00 71.33 H new ATOM 0 HE ARG A 30 0.539 1.670 10.146 1.00 31.22 H new ATOM 0 HH11 ARG A 30 3.505 -0.294 10.019 1.00 44.04 H new ATOM 0 HH12 ARG A 30 3.007 -1.294 11.388 1.00 44.04 H new ATOM 0 HH21 ARG A 30 -0.019 0.410 11.901 1.00 21.42 H new ATOM 0 HH22 ARG A 30 1.039 -0.899 12.437 1.00 21.42 H new ATOM 492 N THR A 31 2.445 2.749 3.476 1.00 52.45 N ATOM 493 CA THR A 31 2.970 3.395 2.257 1.00 71.35 C ATOM 494 C THR A 31 2.323 4.779 2.055 1.00 71.25 C ATOM 495 O THR A 31 3.026 5.770 1.822 1.00 73.31 O ATOM 496 CB THR A 31 2.753 2.517 0.984 1.00 32.11 C ATOM 497 OG1 THR A 31 3.392 1.262 1.167 1.00 12.51 O ATOM 498 CG2 THR A 31 3.306 3.163 -0.301 1.00 51.25 C ATOM 0 H THR A 31 1.966 1.865 3.305 1.00 52.45 H new ATOM 0 HA THR A 31 4.044 3.515 2.398 1.00 71.35 H new ATOM 0 HB THR A 31 1.676 2.406 0.859 1.00 32.11 H new ATOM 0 HG1 THR A 31 2.809 0.671 1.687 1.00 12.51 H new ATOM 0 HG21 THR A 31 3.123 2.502 -1.148 1.00 51.25 H new ATOM 0 HG22 THR A 31 2.808 4.118 -0.471 1.00 51.25 H new ATOM 0 HG23 THR A 31 4.378 3.327 -0.194 1.00 51.25 H new ATOM 506 N LYS A 32 0.988 4.830 2.208 1.00 55.33 N ATOM 507 CA LYS A 32 0.202 6.075 2.094 1.00 23.12 C ATOM 508 C LYS A 32 0.650 7.120 3.155 1.00 3.32 C ATOM 509 O LYS A 32 0.738 8.322 2.857 1.00 3.54 O ATOM 510 CB LYS A 32 -1.312 5.769 2.250 1.00 60.35 C ATOM 511 CG LYS A 32 -1.952 4.934 1.110 1.00 44.52 C ATOM 512 CD LYS A 32 -1.874 5.626 -0.273 1.00 14.32 C ATOM 513 CE LYS A 32 -2.981 5.163 -1.236 1.00 24.11 C ATOM 514 NZ LYS A 32 -4.329 5.560 -0.757 1.00 40.42 N ATOM 0 H LYS A 32 0.421 4.008 2.415 1.00 55.33 H new ATOM 0 HA LYS A 32 0.380 6.498 1.105 1.00 23.12 H new ATOM 0 HB2 LYS A 32 -1.461 5.239 3.191 1.00 60.35 H new ATOM 0 HB3 LYS A 32 -1.849 6.715 2.328 1.00 60.35 H new ATOM 0 HG2 LYS A 32 -1.453 3.967 1.053 1.00 44.52 H new ATOM 0 HG3 LYS A 32 -2.997 4.740 1.353 1.00 44.52 H new ATOM 0 HD2 LYS A 32 -1.944 6.705 -0.138 1.00 14.32 H new ATOM 0 HD3 LYS A 32 -0.901 5.423 -0.721 1.00 14.32 H new ATOM 0 HE2 LYS A 32 -2.806 5.590 -2.224 1.00 24.11 H new ATOM 0 HE3 LYS A 32 -2.938 4.079 -1.345 1.00 24.11 H new ATOM 0 HZ1 LYS A 32 -4.995 5.561 -1.556 1.00 40.42 H new ATOM 0 HZ2 LYS A 32 -4.654 4.884 -0.036 1.00 40.42 H new ATOM 0 HZ3 LYS A 32 -4.284 6.513 -0.343 1.00 40.42 H new ATOM 528 N GLU A 33 0.937 6.627 4.380 1.00 43.53 N ATOM 529 CA GLU A 33 1.417 7.446 5.513 1.00 11.54 C ATOM 530 C GLU A 33 2.808 8.031 5.215 1.00 60.31 C ATOM 531 O GLU A 33 3.029 9.219 5.400 1.00 42.42 O ATOM 532 CB GLU A 33 1.448 6.607 6.833 1.00 40.32 C ATOM 533 CG GLU A 33 0.055 6.219 7.371 1.00 64.15 C ATOM 534 CD GLU A 33 0.112 5.282 8.587 1.00 74.45 C ATOM 535 OE1 GLU A 33 0.155 5.762 9.740 1.00 14.51 O ATOM 536 OE2 GLU A 33 0.129 4.058 8.396 1.00 0.30 O ATOM 0 H GLU A 33 0.841 5.638 4.611 1.00 43.53 H new ATOM 0 HA GLU A 33 0.719 8.272 5.649 1.00 11.54 H new ATOM 0 HB2 GLU A 33 2.023 5.698 6.659 1.00 40.32 H new ATOM 0 HB3 GLU A 33 1.975 7.176 7.599 1.00 40.32 H new ATOM 0 HG2 GLU A 33 -0.486 7.125 7.644 1.00 64.15 H new ATOM 0 HG3 GLU A 33 -0.512 5.736 6.575 1.00 64.15 H new ATOM 543 N GLU A 34 3.709 7.185 4.692 1.00 20.04 N ATOM 544 CA GLU A 34 5.118 7.555 4.401 1.00 70.42 C ATOM 545 C GLU A 34 5.214 8.532 3.214 1.00 4.52 C ATOM 546 O GLU A 34 6.188 9.284 3.104 1.00 1.13 O ATOM 547 CB GLU A 34 5.954 6.275 4.136 1.00 53.43 C ATOM 548 CG GLU A 34 6.128 5.369 5.370 1.00 65.12 C ATOM 549 CD GLU A 34 6.795 4.023 5.040 1.00 10.31 C ATOM 550 OE1 GLU A 34 6.163 3.201 4.346 1.00 33.11 O ATOM 551 OE2 GLU A 34 7.951 3.782 5.459 1.00 34.24 O ATOM 0 H GLU A 34 3.487 6.218 4.455 1.00 20.04 H new ATOM 0 HA GLU A 34 5.524 8.069 5.272 1.00 70.42 H new ATOM 0 HB2 GLU A 34 5.477 5.701 3.342 1.00 53.43 H new ATOM 0 HB3 GLU A 34 6.939 6.567 3.771 1.00 53.43 H new ATOM 0 HG2 GLU A 34 6.727 5.892 6.116 1.00 65.12 H new ATOM 0 HG3 GLU A 34 5.152 5.184 5.818 1.00 65.12 H new ATOM 558 N GLU A 35 4.206 8.515 2.328 1.00 40.44 N ATOM 559 CA GLU A 35 4.131 9.471 1.206 1.00 15.50 C ATOM 560 C GLU A 35 3.580 10.831 1.665 1.00 31.14 C ATOM 561 O GLU A 35 3.943 11.866 1.094 1.00 10.13 O ATOM 562 CB GLU A 35 3.287 8.906 0.035 1.00 62.02 C ATOM 563 CG GLU A 35 3.840 7.612 -0.601 1.00 32.00 C ATOM 564 CD GLU A 35 5.273 7.750 -1.173 1.00 2.33 C ATOM 565 OE1 GLU A 35 6.251 7.555 -0.418 1.00 53.25 O ATOM 566 OE2 GLU A 35 5.432 8.039 -2.376 1.00 33.04 O ATOM 0 H GLU A 35 3.432 7.852 2.364 1.00 40.44 H new ATOM 0 HA GLU A 35 5.148 9.623 0.844 1.00 15.50 H new ATOM 0 HB2 GLU A 35 2.276 8.713 0.395 1.00 62.02 H new ATOM 0 HB3 GLU A 35 3.210 9.669 -0.739 1.00 62.02 H new ATOM 0 HG2 GLU A 35 3.834 6.821 0.148 1.00 32.00 H new ATOM 0 HG3 GLU A 35 3.170 7.298 -1.401 1.00 32.00 H new ATOM 573 N CYS A 36 2.721 10.822 2.700 1.00 43.12 N ATOM 574 CA CYS A 36 2.087 12.046 3.245 1.00 53.45 C ATOM 575 C CYS A 36 2.589 12.386 4.670 1.00 25.14 C ATOM 576 O CYS A 36 1.909 13.108 5.417 1.00 50.55 O ATOM 577 CB CYS A 36 0.553 11.871 3.247 1.00 23.14 C ATOM 578 SG CYS A 36 -0.151 11.399 1.643 1.00 72.33 S ATOM 0 H CYS A 36 2.444 9.969 3.185 1.00 43.12 H new ATOM 0 HA CYS A 36 2.367 12.881 2.603 1.00 53.45 H new ATOM 0 HB2 CYS A 36 0.287 11.113 3.984 1.00 23.14 H new ATOM 0 HB3 CYS A 36 0.094 12.805 3.571 1.00 23.14 H new ATOM 583 N ARG A 37 3.793 11.894 5.036 1.00 64.25 N ATOM 584 CA ARG A 37 4.349 12.056 6.407 1.00 64.32 C ATOM 585 C ARG A 37 4.928 13.463 6.639 1.00 71.31 C ATOM 586 O ARG A 37 5.215 13.824 7.780 1.00 43.53 O ATOM 587 CB ARG A 37 5.391 10.938 6.713 1.00 41.45 C ATOM 588 CG ARG A 37 6.718 10.962 5.897 1.00 41.22 C ATOM 589 CD ARG A 37 7.872 11.688 6.622 1.00 52.35 C ATOM 590 NE ARG A 37 8.101 11.119 7.965 1.00 4.51 N ATOM 591 CZ ARG A 37 8.916 10.094 8.252 1.00 34.40 C ATOM 592 NH1 ARG A 37 9.615 9.488 7.303 1.00 24.14 N ATOM 593 NH2 ARG A 37 9.022 9.685 9.500 1.00 54.15 N ATOM 0 H ARG A 37 4.404 11.379 4.402 1.00 64.25 H new ATOM 0 HA ARG A 37 3.525 11.948 7.112 1.00 64.32 H new ATOM 0 HB2 ARG A 37 5.644 10.992 7.772 1.00 41.45 H new ATOM 0 HB3 ARG A 37 4.910 9.974 6.549 1.00 41.45 H new ATOM 0 HG2 ARG A 37 7.022 9.938 5.682 1.00 41.22 H new ATOM 0 HG3 ARG A 37 6.538 11.449 4.939 1.00 41.22 H new ATOM 0 HD2 ARG A 37 8.784 11.608 6.030 1.00 52.35 H new ATOM 0 HD3 ARG A 37 7.640 12.749 6.709 1.00 52.35 H new ATOM 0 HE ARG A 37 7.595 11.543 8.742 1.00 4.51 H new ATOM 0 HH11 ARG A 37 9.538 9.800 6.335 1.00 24.14 H new ATOM 0 HH12 ARG A 37 10.230 8.710 7.541 1.00 24.14 H new ATOM 0 HH21 ARG A 37 8.487 10.147 10.235 1.00 54.15 H new ATOM 0 HH22 ARG A 37 9.639 8.906 9.731 1.00 54.15 H new ATOM 607 N LYS A 38 5.112 14.231 5.549 1.00 61.01 N ATOM 608 CA LYS A 38 5.581 15.623 5.611 1.00 12.54 C ATOM 609 C LYS A 38 4.351 16.561 5.765 1.00 51.51 C ATOM 610 O LYS A 38 3.995 16.902 6.912 1.00 10.40 O ATOM 611 CB LYS A 38 6.436 15.985 4.349 1.00 10.34 C ATOM 612 CG LYS A 38 7.742 15.171 4.191 1.00 22.22 C ATOM 613 CD LYS A 38 8.733 15.395 5.351 1.00 5.20 C ATOM 614 CE LYS A 38 10.044 14.603 5.188 1.00 11.41 C ATOM 615 NZ LYS A 38 10.947 14.790 6.357 1.00 1.52 N ATOM 616 OXT LYS A 38 3.726 16.922 4.742 1.00 38.84 O ATOM 0 H LYS A 38 4.939 13.901 4.600 1.00 61.01 H new ATOM 0 HA LYS A 38 6.233 15.753 6.475 1.00 12.54 H new ATOM 0 HB2 LYS A 38 5.824 15.838 3.459 1.00 10.34 H new ATOM 0 HB3 LYS A 38 6.688 17.045 4.391 1.00 10.34 H new ATOM 0 HG2 LYS A 38 7.498 14.111 4.128 1.00 22.22 H new ATOM 0 HG3 LYS A 38 8.223 15.444 3.251 1.00 22.22 H new ATOM 0 HD2 LYS A 38 8.964 16.458 5.423 1.00 5.20 H new ATOM 0 HD3 LYS A 38 8.256 15.108 6.288 1.00 5.20 H new ATOM 0 HE2 LYS A 38 9.817 13.544 5.069 1.00 11.41 H new ATOM 0 HE3 LYS A 38 10.553 14.924 4.279 1.00 11.41 H new ATOM 0 HZ1 LYS A 38 11.819 14.243 6.213 1.00 1.52 H new ATOM 0 HZ2 LYS A 38 11.183 15.798 6.456 1.00 1.52 H new ATOM 0 HZ3 LYS A 38 10.470 14.460 7.220 1.00 1.52 H new TER 630 LYS A 38