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 7 SER OG : rot -137:sc= 0.988 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -168:sc= 0.908 (180deg=0) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= -0.511 K(o=-0.51,f=-4.5!) USER MOD Single : A 1 GLN N :NH3+ -103:sc= 0.0721 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 160:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.872 K(o=0.87,f=-5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -3.08! C(o=-3.1!,f=-5.6!) USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= 0.666 (180deg=0.287) USER MOD Single : A 31 THR OG1 : rot 82:sc= 0.676 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.370 -9.053 -10.319 1.00 13.32 N ATOM 2 CA GLN A 1 -2.582 -9.480 -9.142 1.00 2.02 C ATOM 3 C GLN A 1 -1.974 -8.250 -8.440 1.00 2.42 C ATOM 4 O GLN A 1 -1.760 -7.215 -9.091 1.00 12.51 O ATOM 5 CB GLN A 1 -1.490 -10.500 -9.573 1.00 65.02 C ATOM 6 CG GLN A 1 -0.600 -11.076 -8.439 1.00 11.43 C ATOM 7 CD GLN A 1 -1.334 -11.949 -7.398 1.00 64.32 C ATOM 8 OE1 GLN A 1 -2.522 -11.764 -7.110 1.00 2.42 O ATOM 9 NE2 GLN A 1 -0.620 -12.899 -6.805 1.00 24.15 N ATOM 0 H1 GLN A 1 -4.384 -9.091 -10.090 1.00 13.32 H new ATOM 0 H2 GLN A 1 -3.109 -8.080 -10.577 1.00 13.32 H new ATOM 0 H3 GLN A 1 -3.172 -9.688 -11.118 1.00 13.32 H new ATOM 0 HA GLN A 1 -3.236 -9.979 -8.427 1.00 2.02 H new ATOM 0 HB2 GLN A 1 -1.980 -11.332 -10.079 1.00 65.02 H new ATOM 0 HB3 GLN A 1 -0.842 -10.018 -10.305 1.00 65.02 H new ATOM 0 HG2 GLN A 1 0.195 -11.670 -8.890 1.00 11.43 H new ATOM 0 HG3 GLN A 1 -0.121 -10.246 -7.919 1.00 11.43 H new ATOM 0 HE21 GLN A 1 0.359 -13.034 -7.058 1.00 24.15 H new ATOM 0 HE22 GLN A 1 -1.050 -13.493 -6.097 1.00 24.15 H new ATOM 20 N CYS A 2 -1.740 -8.384 -7.115 1.00 50.12 N ATOM 21 CA CYS A 2 -1.104 -7.366 -6.254 1.00 33.52 C ATOM 22 C CYS A 2 -2.038 -6.163 -5.987 1.00 12.05 C ATOM 23 O CYS A 2 -2.663 -5.625 -6.913 1.00 74.40 O ATOM 24 CB CYS A 2 0.244 -6.876 -6.822 1.00 33.51 C ATOM 25 SG CYS A 2 1.463 -8.188 -7.177 1.00 23.33 S ATOM 0 H CYS A 2 -1.996 -9.228 -6.602 1.00 50.12 H new ATOM 0 HA CYS A 2 -0.908 -7.862 -5.304 1.00 33.52 H new ATOM 0 HB2 CYS A 2 0.053 -6.322 -7.741 1.00 33.51 H new ATOM 0 HB3 CYS A 2 0.685 -6.175 -6.113 1.00 33.51 H new ATOM 30 N TYR A 3 -2.115 -5.741 -4.713 1.00 10.50 N ATOM 31 CA TYR A 3 -2.909 -4.578 -4.293 1.00 52.10 C ATOM 32 C TYR A 3 -2.341 -3.296 -4.929 1.00 15.45 C ATOM 33 O TYR A 3 -1.291 -2.805 -4.510 1.00 65.35 O ATOM 34 CB TYR A 3 -2.904 -4.465 -2.750 1.00 51.52 C ATOM 35 CG TYR A 3 -3.906 -3.468 -2.136 1.00 71.45 C ATOM 36 CD1 TYR A 3 -5.231 -3.409 -2.571 1.00 74.32 C ATOM 37 CD2 TYR A 3 -3.529 -2.599 -1.104 1.00 41.51 C ATOM 38 CE1 TYR A 3 -6.133 -2.530 -2.004 1.00 25.12 C ATOM 39 CE2 TYR A 3 -4.430 -1.727 -0.532 1.00 75.33 C ATOM 40 CZ TYR A 3 -5.727 -1.688 -0.990 1.00 0.10 C ATOM 41 OH TYR A 3 -6.626 -0.809 -0.413 1.00 73.44 O ATOM 0 H TYR A 3 -1.626 -6.200 -3.945 1.00 10.50 H new ATOM 0 HA TYR A 3 -3.938 -4.707 -4.629 1.00 52.10 H new ATOM 0 HB2 TYR A 3 -3.105 -5.452 -2.334 1.00 51.52 H new ATOM 0 HB3 TYR A 3 -1.901 -4.183 -2.431 1.00 51.52 H new ATOM 0 HD1 TYR A 3 -5.557 -4.063 -3.366 1.00 74.32 H new ATOM 0 HD2 TYR A 3 -2.509 -2.613 -0.749 1.00 41.51 H new ATOM 0 HE1 TYR A 3 -7.154 -2.502 -2.354 1.00 25.12 H new ATOM 0 HE2 TYR A 3 -4.119 -1.077 0.272 1.00 75.33 H new ATOM 0 HH TYR A 3 -6.175 -0.291 0.286 1.00 73.44 H new ATOM 51 N THR A 4 -3.020 -2.808 -5.968 1.00 13.54 N ATOM 52 CA THR A 4 -2.647 -1.581 -6.671 1.00 25.21 C ATOM 53 C THR A 4 -3.509 -0.425 -6.141 1.00 43.53 C ATOM 54 O THR A 4 -4.741 -0.538 -6.103 1.00 22.21 O ATOM 55 CB THR A 4 -2.824 -1.740 -8.214 1.00 71.30 C ATOM 56 OG1 THR A 4 -2.207 -2.977 -8.624 1.00 54.31 O ATOM 57 CG2 THR A 4 -2.198 -0.557 -8.992 1.00 40.12 C ATOM 0 H THR A 4 -3.852 -3.258 -6.348 1.00 13.54 H new ATOM 0 HA THR A 4 -1.594 -1.368 -6.487 1.00 25.21 H new ATOM 0 HB THR A 4 -3.890 -1.749 -8.441 1.00 71.30 H new ATOM 0 HG1 THR A 4 -2.313 -3.090 -9.592 1.00 54.31 H new ATOM 0 HG21 THR A 4 -2.343 -0.707 -10.062 1.00 40.12 H new ATOM 0 HG22 THR A 4 -2.678 0.373 -8.688 1.00 40.12 H new ATOM 0 HG23 THR A 4 -1.131 -0.503 -8.775 1.00 40.12 H new ATOM 65 N PHE A 5 -2.853 0.661 -5.708 1.00 44.24 N ATOM 66 CA PHE A 5 -3.518 1.855 -5.168 1.00 54.03 C ATOM 67 C PHE A 5 -2.693 3.099 -5.514 1.00 73.44 C ATOM 68 O PHE A 5 -1.472 3.096 -5.390 1.00 44.41 O ATOM 69 CB PHE A 5 -3.750 1.726 -3.624 1.00 10.31 C ATOM 70 CG PHE A 5 -2.538 1.272 -2.798 1.00 30.31 C ATOM 71 CD1 PHE A 5 -2.100 -0.050 -2.862 1.00 11.14 C ATOM 72 CD2 PHE A 5 -1.856 2.138 -1.939 1.00 60.14 C ATOM 73 CE1 PHE A 5 -1.034 -0.495 -2.115 1.00 34.51 C ATOM 74 CE2 PHE A 5 -0.787 1.687 -1.179 1.00 61.14 C ATOM 75 CZ PHE A 5 -0.379 0.367 -1.271 1.00 51.24 C ATOM 0 H PHE A 5 -1.836 0.736 -5.723 1.00 44.24 H new ATOM 0 HA PHE A 5 -4.502 1.952 -5.626 1.00 54.03 H new ATOM 0 HB2 PHE A 5 -4.082 2.692 -3.244 1.00 10.31 H new ATOM 0 HB3 PHE A 5 -4.564 1.021 -3.456 1.00 10.31 H new ATOM 0 HD1 PHE A 5 -2.611 -0.742 -3.515 1.00 11.14 H new ATOM 0 HD2 PHE A 5 -2.165 3.170 -1.866 1.00 60.14 H new ATOM 0 HE1 PHE A 5 -0.712 -1.523 -2.193 1.00 34.51 H new ATOM 0 HE2 PHE A 5 -0.272 2.366 -0.515 1.00 61.14 H new ATOM 0 HZ PHE A 5 0.454 0.016 -0.679 1.00 51.24 H new ATOM 85 N ARG A 6 -3.384 4.167 -5.924 1.00 22.22 N ATOM 86 CA ARG A 6 -2.764 5.441 -6.306 1.00 61.42 C ATOM 87 C ARG A 6 -3.174 6.490 -5.287 1.00 73.21 C ATOM 88 O ARG A 6 -4.352 6.591 -4.949 1.00 10.20 O ATOM 89 CB ARG A 6 -3.192 5.854 -7.747 1.00 34.31 C ATOM 90 CG ARG A 6 -2.527 7.152 -8.302 1.00 31.22 C ATOM 91 CD ARG A 6 -3.282 8.451 -7.964 1.00 52.42 C ATOM 92 NE ARG A 6 -2.644 9.649 -8.513 1.00 15.02 N ATOM 93 CZ ARG A 6 -3.074 10.896 -8.284 1.00 0.21 C ATOM 94 NH1 ARG A 6 -4.137 11.124 -7.508 1.00 65.04 N ATOM 95 NH2 ARG A 6 -2.452 11.911 -8.839 1.00 0.22 N ATOM 0 H ARG A 6 -4.401 4.172 -6.001 1.00 22.22 H new ATOM 0 HA ARG A 6 -1.678 5.343 -6.314 1.00 61.42 H new ATOM 0 HB2 ARG A 6 -2.963 5.032 -8.425 1.00 34.31 H new ATOM 0 HB3 ARG A 6 -4.274 5.987 -7.761 1.00 34.31 H new ATOM 0 HG2 ARG A 6 -1.513 7.223 -7.908 1.00 31.22 H new ATOM 0 HG3 ARG A 6 -2.443 7.067 -9.385 1.00 31.22 H new ATOM 0 HD2 ARG A 6 -4.300 8.382 -8.347 1.00 52.42 H new ATOM 0 HD3 ARG A 6 -3.355 8.550 -6.881 1.00 52.42 H new ATOM 0 HE ARG A 6 -1.823 9.526 -9.105 1.00 15.02 H new ATOM 0 HH11 ARG A 6 -4.633 10.342 -7.080 1.00 65.04 H new ATOM 0 HH12 ARG A 6 -4.452 12.080 -7.343 1.00 65.04 H new ATOM 0 HH21 ARG A 6 -1.645 11.747 -9.441 1.00 0.22 H new ATOM 0 HH22 ARG A 6 -2.776 12.863 -8.668 1.00 0.22 H new ATOM 109 N SER A 7 -2.210 7.287 -4.820 1.00 34.14 N ATOM 110 CA SER A 7 -2.458 8.345 -3.841 1.00 65.12 C ATOM 111 C SER A 7 -2.054 9.700 -4.442 1.00 42.44 C ATOM 112 O SER A 7 -1.044 9.781 -5.142 1.00 22.12 O ATOM 113 CB SER A 7 -1.666 8.037 -2.552 1.00 23.15 C ATOM 114 OG SER A 7 -1.961 8.964 -1.523 1.00 20.34 O ATOM 0 H SER A 7 -1.235 7.216 -5.111 1.00 34.14 H new ATOM 0 HA SER A 7 -3.517 8.391 -3.588 1.00 65.12 H new ATOM 0 HB2 SER A 7 -1.902 7.029 -2.212 1.00 23.15 H new ATOM 0 HB3 SER A 7 -0.598 8.059 -2.767 1.00 23.15 H new ATOM 0 HG SER A 7 -1.132 9.227 -1.072 1.00 20.34 H new ATOM 120 N GLU A 8 -2.862 10.753 -4.183 1.00 42.32 N ATOM 121 CA GLU A 8 -2.598 12.120 -4.684 1.00 34.01 C ATOM 122 C GLU A 8 -1.449 12.782 -3.898 1.00 62.12 C ATOM 123 O GLU A 8 -0.710 13.608 -4.438 1.00 73.14 O ATOM 124 CB GLU A 8 -3.890 12.976 -4.587 1.00 22.11 C ATOM 125 CG GLU A 8 -3.814 14.367 -5.261 1.00 31.04 C ATOM 126 CD GLU A 8 -3.608 14.277 -6.783 1.00 14.40 C ATOM 127 OE1 GLU A 8 -4.604 14.109 -7.516 1.00 63.44 O ATOM 128 OE2 GLU A 8 -2.455 14.333 -7.257 1.00 55.34 O ATOM 0 H GLU A 8 -3.712 10.679 -3.623 1.00 42.32 H new ATOM 0 HA GLU A 8 -2.294 12.055 -5.729 1.00 34.01 H new ATOM 0 HB2 GLU A 8 -4.711 12.417 -5.036 1.00 22.11 H new ATOM 0 HB3 GLU A 8 -4.137 13.114 -3.534 1.00 22.11 H new ATOM 0 HG2 GLU A 8 -4.732 14.917 -5.054 1.00 31.04 H new ATOM 0 HG3 GLU A 8 -2.995 14.936 -4.820 1.00 31.04 H new ATOM 135 N CYS A 9 -1.308 12.387 -2.617 1.00 31.44 N ATOM 136 CA CYS A 9 -0.245 12.868 -1.712 1.00 63.43 C ATOM 137 C CYS A 9 1.087 12.107 -1.958 1.00 14.03 C ATOM 138 O CYS A 9 1.721 11.611 -1.018 1.00 33.24 O ATOM 139 CB CYS A 9 -0.746 12.745 -0.249 1.00 54.14 C ATOM 140 SG CYS A 9 -1.729 11.242 0.092 1.00 51.24 S ATOM 0 H CYS A 9 -1.937 11.716 -2.176 1.00 31.44 H new ATOM 0 HA CYS A 9 -0.028 13.917 -1.913 1.00 63.43 H new ATOM 0 HB2 CYS A 9 0.115 12.760 0.419 1.00 54.14 H new ATOM 0 HB3 CYS A 9 -1.350 13.621 -0.010 1.00 54.14 H new ATOM 145 N THR A 10 1.501 12.089 -3.250 1.00 65.22 N ATOM 146 CA THR A 10 2.691 11.389 -3.790 1.00 65.14 C ATOM 147 C THR A 10 2.568 11.348 -5.334 1.00 24.43 C ATOM 148 O THR A 10 3.575 11.339 -6.052 1.00 10.34 O ATOM 149 CB THR A 10 2.893 9.925 -3.236 1.00 20.42 C ATOM 150 OG1 THR A 10 4.140 9.375 -3.708 1.00 50.32 O ATOM 151 CG2 THR A 10 1.751 8.988 -3.640 1.00 34.32 C ATOM 0 H THR A 10 0.988 12.587 -3.978 1.00 65.22 H new ATOM 0 HA THR A 10 3.567 11.949 -3.463 1.00 65.14 H new ATOM 0 HB THR A 10 2.904 10.001 -2.149 1.00 20.42 H new ATOM 0 HG1 THR A 10 4.410 8.632 -3.129 1.00 50.32 H new ATOM 0 HG21 THR A 10 1.936 7.993 -3.235 1.00 34.32 H new ATOM 0 HG22 THR A 10 0.810 9.371 -3.246 1.00 34.32 H new ATOM 0 HG23 THR A 10 1.693 8.932 -4.727 1.00 34.32 H new ATOM 159 N ASN A 11 1.288 11.298 -5.807 1.00 55.01 N ATOM 160 CA ASN A 11 0.882 11.209 -7.236 1.00 4.54 C ATOM 161 C ASN A 11 1.059 9.774 -7.811 1.00 73.31 C ATOM 162 O ASN A 11 0.268 9.345 -8.663 1.00 3.43 O ATOM 163 CB ASN A 11 1.585 12.296 -8.111 1.00 24.50 C ATOM 164 CG ASN A 11 1.202 12.306 -9.602 1.00 51.14 C ATOM 165 OD1 ASN A 11 0.110 11.892 -9.985 1.00 12.54 O ATOM 166 ND2 ASN A 11 2.078 12.830 -10.451 1.00 73.01 N ATOM 0 H ASN A 11 0.485 11.320 -5.178 1.00 55.01 H new ATOM 0 HA ASN A 11 -0.186 11.422 -7.275 1.00 4.54 H new ATOM 0 HB2 ASN A 11 1.359 13.276 -7.691 1.00 24.50 H new ATOM 0 HB3 ASN A 11 2.663 12.157 -8.033 1.00 24.50 H new ATOM 0 HD21 ASN A 11 1.850 12.895 -11.443 1.00 73.01 H new ATOM 0 HD22 ASN A 11 2.979 13.167 -10.111 1.00 73.01 H new ATOM 173 N LYS A 12 2.053 9.026 -7.301 1.00 21.45 N ATOM 174 CA LYS A 12 2.424 7.699 -7.834 1.00 50.25 C ATOM 175 C LYS A 12 1.529 6.565 -7.291 1.00 74.15 C ATOM 176 O LYS A 12 0.831 6.716 -6.277 1.00 2.44 O ATOM 177 CB LYS A 12 3.915 7.405 -7.513 1.00 25.03 C ATOM 178 CG LYS A 12 4.889 8.437 -8.126 1.00 15.04 C ATOM 179 CD LYS A 12 6.378 8.045 -7.951 1.00 0.02 C ATOM 180 CE LYS A 12 7.333 9.072 -8.582 1.00 53.31 C ATOM 181 NZ LYS A 12 8.756 8.624 -8.557 1.00 34.03 N ATOM 0 H LYS A 12 2.623 9.322 -6.508 1.00 21.45 H new ATOM 0 HA LYS A 12 2.273 7.729 -8.913 1.00 50.25 H new ATOM 0 HB2 LYS A 12 4.050 7.387 -6.431 1.00 25.03 H new ATOM 0 HB3 LYS A 12 4.170 6.412 -7.883 1.00 25.03 H new ATOM 0 HG2 LYS A 12 4.671 8.547 -9.188 1.00 15.04 H new ATOM 0 HG3 LYS A 12 4.718 9.409 -7.663 1.00 15.04 H new ATOM 0 HD2 LYS A 12 6.603 7.949 -6.889 1.00 0.02 H new ATOM 0 HD3 LYS A 12 6.549 7.068 -8.403 1.00 0.02 H new ATOM 0 HE2 LYS A 12 7.032 9.256 -9.613 1.00 53.31 H new ATOM 0 HE3 LYS A 12 7.245 10.019 -8.050 1.00 53.31 H new ATOM 0 HZ1 LYS A 12 9.357 9.352 -8.994 1.00 34.03 H new ATOM 0 HZ2 LYS A 12 9.055 8.473 -7.572 1.00 34.03 H new ATOM 0 HZ3 LYS A 12 8.849 7.734 -9.087 1.00 34.03 H new ATOM 195 N GLU A 13 1.575 5.432 -8.011 1.00 13.32 N ATOM 196 CA GLU A 13 0.887 4.177 -7.649 1.00 14.05 C ATOM 197 C GLU A 13 1.825 3.267 -6.834 1.00 4.13 C ATOM 198 O GLU A 13 3.057 3.349 -6.959 1.00 25.33 O ATOM 199 CB GLU A 13 0.435 3.420 -8.924 1.00 65.42 C ATOM 200 CG GLU A 13 -0.507 4.219 -9.836 1.00 3.45 C ATOM 201 CD GLU A 13 -0.866 3.469 -11.128 1.00 22.23 C ATOM 202 OE1 GLU A 13 -1.604 2.458 -11.057 1.00 2.24 O ATOM 203 OE2 GLU A 13 -0.420 3.886 -12.219 1.00 53.24 O ATOM 0 H GLU A 13 2.103 5.359 -8.881 1.00 13.32 H new ATOM 0 HA GLU A 13 0.014 4.432 -7.049 1.00 14.05 H new ATOM 0 HB2 GLU A 13 1.319 3.135 -9.495 1.00 65.42 H new ATOM 0 HB3 GLU A 13 -0.063 2.497 -8.626 1.00 65.42 H new ATOM 0 HG2 GLU A 13 -1.422 4.452 -9.291 1.00 3.45 H new ATOM 0 HG3 GLU A 13 -0.038 5.169 -10.092 1.00 3.45 H new ATOM 210 N PHE A 14 1.228 2.412 -5.998 1.00 73.34 N ATOM 211 CA PHE A 14 1.938 1.393 -5.209 1.00 61.15 C ATOM 212 C PHE A 14 1.249 0.051 -5.444 1.00 64.32 C ATOM 213 O PHE A 14 0.019 -0.032 -5.401 1.00 74.40 O ATOM 214 CB PHE A 14 1.938 1.751 -3.699 1.00 33.30 C ATOM 215 CG PHE A 14 2.421 3.161 -3.425 1.00 23.13 C ATOM 216 CD1 PHE A 14 3.782 3.465 -3.457 1.00 71.42 C ATOM 217 CD2 PHE A 14 1.513 4.190 -3.179 1.00 31.32 C ATOM 218 CE1 PHE A 14 4.217 4.754 -3.251 1.00 61.04 C ATOM 219 CE2 PHE A 14 1.949 5.473 -2.980 1.00 64.34 C ATOM 220 CZ PHE A 14 3.300 5.757 -3.014 1.00 51.02 C ATOM 0 H PHE A 14 0.219 2.406 -5.846 1.00 73.34 H new ATOM 0 HA PHE A 14 2.980 1.344 -5.525 1.00 61.15 H new ATOM 0 HB2 PHE A 14 0.929 1.635 -3.304 1.00 33.30 H new ATOM 0 HB3 PHE A 14 2.573 1.045 -3.164 1.00 33.30 H new ATOM 0 HD1 PHE A 14 4.501 2.681 -3.645 1.00 71.42 H new ATOM 0 HD2 PHE A 14 0.456 3.973 -3.145 1.00 31.32 H new ATOM 0 HE1 PHE A 14 5.273 4.980 -3.275 1.00 61.04 H new ATOM 0 HE2 PHE A 14 1.236 6.263 -2.796 1.00 64.34 H new ATOM 0 HZ PHE A 14 3.640 6.769 -2.854 1.00 51.02 H new ATOM 230 N THR A 15 2.044 -0.980 -5.701 1.00 72.30 N ATOM 231 CA THR A 15 1.561 -2.310 -6.059 1.00 64.54 C ATOM 232 C THR A 15 2.282 -3.333 -5.171 1.00 64.55 C ATOM 233 O THR A 15 3.507 -3.482 -5.261 1.00 61.32 O ATOM 234 CB THR A 15 1.838 -2.552 -7.578 1.00 14.41 C ATOM 235 OG1 THR A 15 1.289 -1.463 -8.345 1.00 11.40 O ATOM 236 CG2 THR A 15 1.250 -3.872 -8.086 1.00 2.24 C ATOM 0 H THR A 15 3.061 -0.915 -5.666 1.00 72.30 H new ATOM 0 HA THR A 15 0.488 -2.408 -5.897 1.00 64.54 H new ATOM 0 HB THR A 15 2.919 -2.608 -7.702 1.00 14.41 H new ATOM 0 HG1 THR A 15 1.464 -1.613 -9.298 1.00 11.40 H new ATOM 0 HG21 THR A 15 1.474 -3.986 -9.147 1.00 2.24 H new ATOM 0 HG22 THR A 15 1.688 -4.702 -7.532 1.00 2.24 H new ATOM 0 HG23 THR A 15 0.170 -3.869 -7.941 1.00 2.24 H new ATOM 244 N VAL A 16 1.519 -4.019 -4.296 1.00 23.54 N ATOM 245 CA VAL A 16 2.092 -4.882 -3.238 1.00 52.42 C ATOM 246 C VAL A 16 1.380 -6.262 -3.183 1.00 14.30 C ATOM 247 O VAL A 16 0.157 -6.342 -3.027 1.00 52.44 O ATOM 248 CB VAL A 16 2.054 -4.140 -1.838 1.00 5.22 C ATOM 249 CG1 VAL A 16 0.622 -3.770 -1.396 1.00 4.32 C ATOM 250 CG2 VAL A 16 2.792 -4.948 -0.746 1.00 25.12 C ATOM 0 H VAL A 16 0.499 -3.993 -4.300 1.00 23.54 H new ATOM 0 HA VAL A 16 3.136 -5.078 -3.483 1.00 52.42 H new ATOM 0 HB VAL A 16 2.588 -3.200 -1.975 1.00 5.22 H new ATOM 0 HG11 VAL A 16 0.658 -3.265 -0.431 1.00 4.32 H new ATOM 0 HG12 VAL A 16 0.173 -3.108 -2.136 1.00 4.32 H new ATOM 0 HG13 VAL A 16 0.023 -4.676 -1.309 1.00 4.32 H new ATOM 0 HG21 VAL A 16 2.745 -4.408 0.200 1.00 25.12 H new ATOM 0 HG22 VAL A 16 2.318 -5.923 -0.632 1.00 25.12 H new ATOM 0 HG23 VAL A 16 3.834 -5.083 -1.035 1.00 25.12 H new ATOM 260 N CYS A 17 2.163 -7.340 -3.360 1.00 72.34 N ATOM 261 CA CYS A 17 1.672 -8.735 -3.305 1.00 34.54 C ATOM 262 C CYS A 17 2.094 -9.410 -1.992 1.00 71.24 C ATOM 263 O CYS A 17 3.275 -9.694 -1.788 1.00 51.03 O ATOM 264 CB CYS A 17 2.187 -9.552 -4.527 1.00 63.50 C ATOM 265 SG CYS A 17 0.989 -9.685 -5.893 1.00 15.42 S ATOM 0 H CYS A 17 3.163 -7.271 -3.547 1.00 72.34 H new ATOM 0 HA CYS A 17 0.583 -8.710 -3.344 1.00 34.54 H new ATOM 0 HB2 CYS A 17 3.099 -9.088 -4.902 1.00 63.50 H new ATOM 0 HB3 CYS A 17 2.454 -10.555 -4.193 1.00 63.50 H new ATOM 270 N ARG A 18 1.123 -9.607 -1.093 1.00 71.10 N ATOM 271 CA ARG A 18 1.239 -10.503 0.071 1.00 3.05 C ATOM 272 C ARG A 18 0.120 -11.566 -0.039 1.00 5.10 C ATOM 273 O ARG A 18 -0.941 -11.267 -0.604 1.00 2.12 O ATOM 274 CB ARG A 18 1.141 -9.718 1.423 1.00 33.53 C ATOM 275 CG ARG A 18 2.469 -9.142 1.969 1.00 22.41 C ATOM 276 CD ARG A 18 3.093 -8.058 1.090 1.00 13.43 C ATOM 277 NE ARG A 18 4.366 -7.565 1.636 1.00 43.41 N ATOM 278 CZ ARG A 18 5.474 -7.306 0.919 1.00 22.03 C ATOM 279 NH1 ARG A 18 5.499 -7.492 -0.401 1.00 61.15 N ATOM 280 NH2 ARG A 18 6.545 -6.831 1.532 1.00 64.05 N ATOM 0 H ARG A 18 0.217 -9.142 -1.152 1.00 71.10 H new ATOM 0 HA ARG A 18 2.218 -10.981 0.069 1.00 3.05 H new ATOM 0 HB2 ARG A 18 0.437 -8.896 1.293 1.00 33.53 H new ATOM 0 HB3 ARG A 18 0.719 -10.383 2.177 1.00 33.53 H new ATOM 0 HG2 ARG A 18 2.292 -8.730 2.963 1.00 22.41 H new ATOM 0 HG3 ARG A 18 3.184 -9.956 2.084 1.00 22.41 H new ATOM 0 HD2 ARG A 18 3.259 -8.455 0.089 1.00 13.43 H new ATOM 0 HD3 ARG A 18 2.395 -7.226 0.991 1.00 13.43 H new ATOM 0 HE ARG A 18 4.413 -7.406 2.642 1.00 43.41 H new ATOM 0 HH11 ARG A 18 4.669 -7.836 -0.883 1.00 61.15 H new ATOM 0 HH12 ARG A 18 6.348 -7.290 -0.928 1.00 61.15 H new ATOM 0 HH21 ARG A 18 6.525 -6.665 2.538 1.00 64.05 H new ATOM 0 HH22 ARG A 18 7.391 -6.631 0.999 1.00 64.05 H new ATOM 294 N PRO A 19 0.329 -12.817 0.490 1.00 24.52 N ATOM 295 CA PRO A 19 -0.658 -13.934 0.343 1.00 44.25 C ATOM 296 C PRO A 19 -2.004 -13.677 1.053 1.00 64.45 C ATOM 297 O PRO A 19 -3.021 -14.298 0.713 1.00 31.15 O ATOM 298 CB PRO A 19 0.083 -15.145 0.979 1.00 3.32 C ATOM 299 CG PRO A 19 1.062 -14.531 1.936 1.00 34.34 C ATOM 300 CD PRO A 19 1.530 -13.258 1.264 1.00 34.44 C ATOM 0 HA PRO A 19 -0.942 -14.078 -0.700 1.00 44.25 H new ATOM 0 HB2 PRO A 19 -0.612 -15.808 1.494 1.00 3.32 H new ATOM 0 HB3 PRO A 19 0.591 -15.741 0.221 1.00 3.32 H new ATOM 0 HG2 PRO A 19 0.593 -14.319 2.897 1.00 34.34 H new ATOM 0 HG3 PRO A 19 1.897 -15.204 2.130 1.00 34.34 H new ATOM 0 HD2 PRO A 19 1.837 -12.508 1.993 1.00 34.44 H new ATOM 0 HD3 PRO A 19 2.385 -13.438 0.612 1.00 34.44 H new ATOM 308 N ASN A 20 -1.990 -12.763 2.032 1.00 10.44 N ATOM 309 CA ASN A 20 -3.152 -12.455 2.886 1.00 60.33 C ATOM 310 C ASN A 20 -3.379 -10.929 2.982 1.00 33.14 C ATOM 311 O ASN A 20 -2.407 -10.154 2.943 1.00 10.40 O ATOM 312 CB ASN A 20 -2.952 -13.051 4.305 1.00 14.53 C ATOM 313 CG ASN A 20 -1.740 -12.492 5.048 1.00 64.40 C ATOM 314 OD1 ASN A 20 -0.660 -12.344 4.478 1.00 13.22 O ATOM 315 ND2 ASN A 20 -1.921 -12.137 6.314 1.00 63.30 N ATOM 0 H ASN A 20 -1.164 -12.209 2.258 1.00 10.44 H new ATOM 0 HA ASN A 20 -4.034 -12.906 2.431 1.00 60.33 H new ATOM 0 HB2 ASN A 20 -3.847 -12.862 4.897 1.00 14.53 H new ATOM 0 HB3 ASN A 20 -2.847 -14.133 4.222 1.00 14.53 H new ATOM 0 HD21 ASN A 20 -1.152 -11.728 6.844 1.00 63.30 H new ATOM 0 HD22 ASN A 20 -2.830 -12.273 6.757 1.00 63.30 H new ATOM 322 N PRO A 21 -4.671 -10.473 3.140 1.00 22.23 N ATOM 323 CA PRO A 21 -5.021 -9.030 3.168 1.00 63.23 C ATOM 324 C PRO A 21 -4.405 -8.274 4.358 1.00 54.32 C ATOM 325 O PRO A 21 -4.131 -7.089 4.240 1.00 54.32 O ATOM 326 CB PRO A 21 -6.576 -9.023 3.231 1.00 73.12 C ATOM 327 CG PRO A 21 -6.935 -10.353 3.818 1.00 33.21 C ATOM 328 CD PRO A 21 -5.893 -11.320 3.286 1.00 72.31 C ATOM 0 HA PRO A 21 -4.623 -8.509 2.297 1.00 63.23 H new ATOM 0 HB2 PRO A 21 -6.944 -8.204 3.849 1.00 73.12 H new ATOM 0 HB3 PRO A 21 -7.013 -8.896 2.240 1.00 73.12 H new ATOM 0 HG2 PRO A 21 -6.920 -10.319 4.907 1.00 33.21 H new ATOM 0 HG3 PRO A 21 -7.940 -10.655 3.522 1.00 33.21 H new ATOM 0 HD2 PRO A 21 -5.727 -12.149 3.974 1.00 72.31 H new ATOM 0 HD3 PRO A 21 -6.197 -11.753 2.333 1.00 72.31 H new ATOM 336 N GLU A 22 -4.170 -8.976 5.485 1.00 55.44 N ATOM 337 CA GLU A 22 -3.641 -8.360 6.723 1.00 42.43 C ATOM 338 C GLU A 22 -2.210 -7.834 6.522 1.00 21.34 C ATOM 339 O GLU A 22 -1.900 -6.697 6.900 1.00 22.42 O ATOM 340 CB GLU A 22 -3.690 -9.373 7.893 1.00 14.35 C ATOM 341 CG GLU A 22 -3.190 -8.824 9.246 1.00 61.14 C ATOM 342 CD GLU A 22 -3.383 -9.818 10.400 1.00 73.44 C ATOM 343 OE1 GLU A 22 -2.603 -10.786 10.491 1.00 54.41 O ATOM 344 OE2 GLU A 22 -4.311 -9.642 11.217 1.00 11.42 O ATOM 0 H GLU A 22 -4.339 -9.979 5.565 1.00 55.44 H new ATOM 0 HA GLU A 22 -4.275 -7.508 6.970 1.00 42.43 H new ATOM 0 HB2 GLU A 22 -4.717 -9.718 8.014 1.00 14.35 H new ATOM 0 HB3 GLU A 22 -3.091 -10.244 7.626 1.00 14.35 H new ATOM 0 HG2 GLU A 22 -2.133 -8.572 9.162 1.00 61.14 H new ATOM 0 HG3 GLU A 22 -3.720 -7.900 9.476 1.00 61.14 H new ATOM 351 N GLU A 23 -1.347 -8.668 5.913 1.00 33.21 N ATOM 352 CA GLU A 23 0.044 -8.288 5.608 1.00 52.20 C ATOM 353 C GLU A 23 0.101 -7.241 4.489 1.00 61.45 C ATOM 354 O GLU A 23 0.989 -6.381 4.485 1.00 11.03 O ATOM 355 CB GLU A 23 0.885 -9.524 5.231 1.00 62.43 C ATOM 356 CG GLU A 23 1.124 -10.510 6.383 1.00 10.43 C ATOM 357 CD GLU A 23 1.795 -9.870 7.608 1.00 52.40 C ATOM 358 OE1 GLU A 23 3.002 -9.552 7.542 1.00 24.44 O ATOM 359 OE2 GLU A 23 1.120 -9.685 8.640 1.00 2.43 O ATOM 0 H GLU A 23 -1.591 -9.614 5.621 1.00 33.21 H new ATOM 0 HA GLU A 23 0.468 -7.845 6.509 1.00 52.20 H new ATOM 0 HB2 GLU A 23 0.388 -10.051 4.417 1.00 62.43 H new ATOM 0 HB3 GLU A 23 1.850 -9.188 4.851 1.00 62.43 H new ATOM 0 HG2 GLU A 23 0.170 -10.941 6.685 1.00 10.43 H new ATOM 0 HG3 GLU A 23 1.746 -11.331 6.025 1.00 10.43 H new ATOM 366 N VAL A 24 -0.857 -7.330 3.544 1.00 63.32 N ATOM 367 CA VAL A 24 -1.038 -6.324 2.487 1.00 0.12 C ATOM 368 C VAL A 24 -1.314 -4.947 3.116 1.00 24.44 C ATOM 369 O VAL A 24 -0.678 -3.972 2.744 1.00 12.05 O ATOM 370 CB VAL A 24 -2.216 -6.698 1.503 1.00 4.34 C ATOM 371 CG1 VAL A 24 -2.575 -5.521 0.576 1.00 22.20 C ATOM 372 CG2 VAL A 24 -1.876 -7.945 0.664 1.00 72.50 C ATOM 0 H VAL A 24 -1.523 -8.101 3.495 1.00 63.32 H new ATOM 0 HA VAL A 24 -0.116 -6.294 1.907 1.00 0.12 H new ATOM 0 HB VAL A 24 -3.084 -6.925 2.122 1.00 4.34 H new ATOM 0 HG11 VAL A 24 -3.389 -5.815 -0.087 1.00 22.20 H new ATOM 0 HG12 VAL A 24 -2.887 -4.667 1.177 1.00 22.20 H new ATOM 0 HG13 VAL A 24 -1.704 -5.248 -0.019 1.00 22.20 H new ATOM 0 HG21 VAL A 24 -2.708 -8.174 -0.002 1.00 72.50 H new ATOM 0 HG22 VAL A 24 -0.981 -7.753 0.073 1.00 72.50 H new ATOM 0 HG23 VAL A 24 -1.698 -8.792 1.327 1.00 72.50 H new ATOM 382 N GLU A 25 -2.251 -4.925 4.090 1.00 72.14 N ATOM 383 CA GLU A 25 -2.682 -3.701 4.798 1.00 24.23 C ATOM 384 C GLU A 25 -1.527 -3.103 5.593 1.00 74.50 C ATOM 385 O GLU A 25 -1.306 -1.908 5.531 1.00 32.52 O ATOM 386 CB GLU A 25 -3.887 -3.987 5.741 1.00 31.25 C ATOM 387 CG GLU A 25 -5.209 -4.298 5.017 1.00 33.23 C ATOM 388 CD GLU A 25 -6.310 -4.697 6.000 1.00 51.05 C ATOM 389 OE1 GLU A 25 -6.983 -3.801 6.560 1.00 42.32 O ATOM 390 OE2 GLU A 25 -6.480 -5.910 6.254 1.00 70.32 O ATOM 0 H GLU A 25 -2.733 -5.765 4.409 1.00 72.14 H new ATOM 0 HA GLU A 25 -3.002 -2.981 4.045 1.00 24.23 H new ATOM 0 HB2 GLU A 25 -3.635 -4.829 6.386 1.00 31.25 H new ATOM 0 HB3 GLU A 25 -4.037 -3.123 6.389 1.00 31.25 H new ATOM 0 HG2 GLU A 25 -5.527 -3.424 4.449 1.00 33.23 H new ATOM 0 HG3 GLU A 25 -5.051 -5.104 4.300 1.00 33.23 H new ATOM 397 N LYS A 26 -0.763 -3.970 6.284 1.00 70.54 N ATOM 398 CA LYS A 26 0.368 -3.551 7.126 1.00 41.43 C ATOM 399 C LYS A 26 1.435 -2.832 6.273 1.00 1.11 C ATOM 400 O LYS A 26 2.094 -1.915 6.747 1.00 3.50 O ATOM 401 CB LYS A 26 0.929 -4.793 7.888 1.00 3.01 C ATOM 402 CG LYS A 26 2.139 -4.532 8.844 1.00 15.30 C ATOM 403 CD LYS A 26 3.517 -4.648 8.139 1.00 11.41 C ATOM 404 CE LYS A 26 3.807 -6.069 7.637 1.00 33.22 C ATOM 405 NZ LYS A 26 5.112 -6.160 6.933 1.00 15.15 N ATOM 0 H LYS A 26 -0.914 -4.979 6.273 1.00 70.54 H new ATOM 0 HA LYS A 26 0.038 -2.830 7.874 1.00 41.43 H new ATOM 0 HB2 LYS A 26 0.119 -5.230 8.473 1.00 3.01 H new ATOM 0 HB3 LYS A 26 1.229 -5.539 7.152 1.00 3.01 H new ATOM 0 HG2 LYS A 26 2.043 -3.536 9.276 1.00 15.30 H new ATOM 0 HG3 LYS A 26 2.100 -5.243 9.669 1.00 15.30 H new ATOM 0 HD2 LYS A 26 3.550 -3.956 7.297 1.00 11.41 H new ATOM 0 HD3 LYS A 26 4.302 -4.344 8.832 1.00 11.41 H new ATOM 0 HE2 LYS A 26 3.803 -6.759 8.481 1.00 33.22 H new ATOM 0 HE3 LYS A 26 3.010 -6.384 6.964 1.00 33.22 H new ATOM 0 HZ1 LYS A 26 5.524 -7.103 7.085 1.00 15.15 H new ATOM 0 HZ2 LYS A 26 4.969 -6.005 5.915 1.00 15.15 H new ATOM 0 HZ3 LYS A 26 5.759 -5.436 7.306 1.00 15.15 H new ATOM 419 N GLU A 27 1.592 -3.261 5.011 1.00 63.23 N ATOM 420 CA GLU A 27 2.468 -2.588 4.049 1.00 21.43 C ATOM 421 C GLU A 27 1.784 -1.322 3.499 1.00 31.53 C ATOM 422 O GLU A 27 2.372 -0.247 3.481 1.00 64.12 O ATOM 423 CB GLU A 27 2.822 -3.552 2.886 1.00 15.13 C ATOM 424 CG GLU A 27 3.600 -4.830 3.294 1.00 2.12 C ATOM 425 CD GLU A 27 5.068 -4.626 3.729 1.00 52.31 C ATOM 426 OE1 GLU A 27 5.607 -3.501 3.647 1.00 40.30 O ATOM 427 OE2 GLU A 27 5.701 -5.619 4.150 1.00 45.30 O ATOM 0 H GLU A 27 1.116 -4.080 4.633 1.00 63.23 H new ATOM 0 HA GLU A 27 3.387 -2.296 4.557 1.00 21.43 H new ATOM 0 HB2 GLU A 27 1.898 -3.852 2.391 1.00 15.13 H new ATOM 0 HB3 GLU A 27 3.414 -3.006 2.151 1.00 15.13 H new ATOM 0 HG2 GLU A 27 3.064 -5.311 4.112 1.00 2.12 H new ATOM 0 HG3 GLU A 27 3.585 -5.523 2.453 1.00 2.12 H new ATOM 434 N ALA A 28 0.502 -1.473 3.120 1.00 4.34 N ATOM 435 CA ALA A 28 -0.240 -0.491 2.313 1.00 11.43 C ATOM 436 C ALA A 28 -0.484 0.810 3.070 1.00 11.22 C ATOM 437 O ALA A 28 -0.095 1.871 2.599 1.00 33.23 O ATOM 438 CB ALA A 28 -1.574 -1.097 1.843 1.00 51.34 C ATOM 0 H ALA A 28 -0.054 -2.291 3.369 1.00 4.34 H new ATOM 0 HA ALA A 28 0.373 -0.247 1.446 1.00 11.43 H new ATOM 0 HB1 ALA A 28 -2.117 -0.364 1.247 1.00 51.34 H new ATOM 0 HB2 ALA A 28 -1.378 -1.983 1.239 1.00 51.34 H new ATOM 0 HB3 ALA A 28 -2.173 -1.374 2.710 1.00 51.34 H new ATOM 444 N ARG A 29 -1.079 0.695 4.268 1.00 0.31 N ATOM 445 CA ARG A 29 -1.481 1.854 5.084 1.00 42.53 C ATOM 446 C ARG A 29 -0.259 2.618 5.595 1.00 3.30 C ATOM 447 O ARG A 29 -0.300 3.834 5.708 1.00 25.22 O ATOM 448 CB ARG A 29 -2.388 1.428 6.278 1.00 72.34 C ATOM 449 CG ARG A 29 -1.688 0.550 7.344 1.00 11.31 C ATOM 450 CD ARG A 29 -2.609 0.080 8.479 1.00 54.03 C ATOM 451 NE ARG A 29 -1.951 -0.950 9.299 1.00 71.55 N ATOM 452 CZ ARG A 29 -2.403 -2.200 9.482 1.00 33.20 C ATOM 453 NH1 ARG A 29 -3.541 -2.613 8.921 1.00 41.04 N ATOM 454 NH2 ARG A 29 -1.703 -3.036 10.220 1.00 52.53 N ATOM 0 H ARG A 29 -1.295 -0.204 4.699 1.00 0.31 H new ATOM 0 HA ARG A 29 -2.060 2.515 4.439 1.00 42.53 H new ATOM 0 HB2 ARG A 29 -2.772 2.326 6.762 1.00 72.34 H new ATOM 0 HB3 ARG A 29 -3.248 0.884 5.887 1.00 72.34 H new ATOM 0 HG2 ARG A 29 -1.260 -0.324 6.854 1.00 11.31 H new ATOM 0 HG3 ARG A 29 -0.859 1.112 7.774 1.00 11.31 H new ATOM 0 HD2 ARG A 29 -2.883 0.929 9.106 1.00 54.03 H new ATOM 0 HD3 ARG A 29 -3.533 -0.318 8.061 1.00 54.03 H new ATOM 0 HE ARG A 29 -1.081 -0.693 9.766 1.00 71.55 H new ATOM 0 HH11 ARG A 29 -4.085 -1.974 8.341 1.00 41.04 H new ATOM 0 HH12 ARG A 29 -3.867 -3.567 9.073 1.00 41.04 H new ATOM 0 HH21 ARG A 29 -0.828 -2.731 10.645 1.00 52.53 H new ATOM 0 HH22 ARG A 29 -2.036 -3.989 10.367 1.00 52.53 H new ATOM 468 N ARG A 30 0.830 1.886 5.886 1.00 52.30 N ATOM 469 CA ARG A 30 2.066 2.484 6.387 1.00 11.12 C ATOM 470 C ARG A 30 2.745 3.268 5.281 1.00 41.43 C ATOM 471 O ARG A 30 3.017 4.454 5.460 1.00 44.32 O ATOM 472 CB ARG A 30 3.005 1.409 6.984 1.00 15.44 C ATOM 473 CG ARG A 30 2.465 0.712 8.257 1.00 33.53 C ATOM 474 CD ARG A 30 2.308 1.646 9.477 1.00 31.31 C ATOM 475 NE ARG A 30 1.227 2.633 9.316 1.00 63.02 N ATOM 476 CZ ARG A 30 0.047 2.609 9.947 1.00 62.54 C ATOM 477 NH1 ARG A 30 -0.255 1.653 10.833 1.00 53.44 N ATOM 478 NH2 ARG A 30 -0.843 3.535 9.659 1.00 70.24 N ATOM 0 H ARG A 30 0.872 0.872 5.780 1.00 52.30 H new ATOM 0 HA ARG A 30 1.820 3.174 7.194 1.00 11.12 H new ATOM 0 HB2 ARG A 30 3.196 0.651 6.225 1.00 15.44 H new ATOM 0 HB3 ARG A 30 3.963 1.873 7.219 1.00 15.44 H new ATOM 0 HG2 ARG A 30 1.497 0.266 8.029 1.00 33.53 H new ATOM 0 HG3 ARG A 30 3.137 -0.104 8.523 1.00 33.53 H new ATOM 0 HD2 ARG A 30 2.113 1.044 10.365 1.00 31.31 H new ATOM 0 HD3 ARG A 30 3.248 2.171 9.648 1.00 31.31 H new ATOM 0 HE ARG A 30 1.392 3.402 8.667 1.00 63.02 H new ATOM 0 HH11 ARG A 30 0.422 0.919 11.042 1.00 53.44 H new ATOM 0 HH12 ARG A 30 -1.162 1.658 11.300 1.00 53.44 H new ATOM 0 HH21 ARG A 30 -0.627 4.252 8.967 1.00 70.24 H new ATOM 0 HH22 ARG A 30 -1.749 3.535 10.128 1.00 70.24 H new ATOM 492 N THR A 31 2.930 2.618 4.108 1.00 23.12 N ATOM 493 CA THR A 31 3.494 3.275 2.909 1.00 50.12 C ATOM 494 C THR A 31 2.649 4.512 2.527 1.00 41.12 C ATOM 495 O THR A 31 3.195 5.560 2.205 1.00 32.12 O ATOM 496 CB THR A 31 3.597 2.280 1.701 1.00 63.44 C ATOM 497 OG1 THR A 31 4.441 1.177 2.075 1.00 74.51 O ATOM 498 CG2 THR A 31 4.165 2.939 0.421 1.00 62.01 C ATOM 0 H THR A 31 2.695 1.635 3.968 1.00 23.12 H new ATOM 0 HA THR A 31 4.505 3.602 3.151 1.00 50.12 H new ATOM 0 HB THR A 31 2.586 1.946 1.470 1.00 63.44 H new ATOM 0 HG1 THR A 31 3.921 0.528 2.594 1.00 74.51 H new ATOM 0 HG21 THR A 31 4.212 2.200 -0.379 1.00 62.01 H new ATOM 0 HG22 THR A 31 3.518 3.762 0.117 1.00 62.01 H new ATOM 0 HG23 THR A 31 5.166 3.320 0.622 1.00 62.01 H new ATOM 506 N LYS A 32 1.314 4.378 2.662 1.00 24.41 N ATOM 507 CA LYS A 32 0.351 5.474 2.449 1.00 53.04 C ATOM 508 C LYS A 32 0.698 6.693 3.327 1.00 10.33 C ATOM 509 O LYS A 32 0.859 7.793 2.801 1.00 3.32 O ATOM 510 CB LYS A 32 -1.106 4.971 2.720 1.00 53.01 C ATOM 511 CG LYS A 32 -1.807 4.319 1.499 1.00 44.24 C ATOM 512 CD LYS A 32 -2.247 5.363 0.448 1.00 0.40 C ATOM 513 CE LYS A 32 -3.327 6.309 0.999 1.00 72.33 C ATOM 514 NZ LYS A 32 -3.651 7.402 0.048 1.00 70.03 N ATOM 0 H LYS A 32 0.871 3.497 2.924 1.00 24.41 H new ATOM 0 HA LYS A 32 0.413 5.795 1.409 1.00 53.04 H new ATOM 0 HB2 LYS A 32 -1.080 4.248 3.535 1.00 53.01 H new ATOM 0 HB3 LYS A 32 -1.709 5.813 3.060 1.00 53.01 H new ATOM 0 HG2 LYS A 32 -1.130 3.602 1.034 1.00 44.24 H new ATOM 0 HG3 LYS A 32 -2.679 3.760 1.839 1.00 44.24 H new ATOM 0 HD2 LYS A 32 -1.382 5.945 0.130 1.00 0.40 H new ATOM 0 HD3 LYS A 32 -2.629 4.851 -0.435 1.00 0.40 H new ATOM 0 HE2 LYS A 32 -4.230 5.739 1.217 1.00 72.33 H new ATOM 0 HE3 LYS A 32 -2.986 6.738 1.941 1.00 72.33 H new ATOM 0 HZ1 LYS A 32 -4.224 8.124 0.531 1.00 70.03 H new ATOM 0 HZ2 LYS A 32 -2.770 7.834 -0.298 1.00 70.03 H new ATOM 0 HZ3 LYS A 32 -4.186 7.016 -0.756 1.00 70.03 H new ATOM 528 N GLU A 33 0.855 6.475 4.647 1.00 30.23 N ATOM 529 CA GLU A 33 1.135 7.569 5.604 1.00 61.33 C ATOM 530 C GLU A 33 2.566 8.142 5.419 1.00 52.14 C ATOM 531 O GLU A 33 2.791 9.334 5.646 1.00 35.42 O ATOM 532 CB GLU A 33 0.929 7.110 7.078 1.00 52.50 C ATOM 533 CG GLU A 33 -0.415 6.406 7.408 1.00 60.43 C ATOM 534 CD GLU A 33 -1.675 7.075 6.813 1.00 44.41 C ATOM 535 OE1 GLU A 33 -2.140 8.099 7.356 1.00 40.02 O ATOM 536 OE2 GLU A 33 -2.228 6.559 5.819 1.00 74.12 O ATOM 0 H GLU A 33 0.793 5.552 5.077 1.00 30.23 H new ATOM 0 HA GLU A 33 0.419 8.362 5.388 1.00 61.33 H new ATOM 0 HB2 GLU A 33 1.741 6.432 7.340 1.00 52.50 H new ATOM 0 HB3 GLU A 33 1.023 7.984 7.723 1.00 52.50 H new ATOM 0 HG2 GLU A 33 -0.366 5.378 7.049 1.00 60.43 H new ATOM 0 HG3 GLU A 33 -0.526 6.360 8.491 1.00 60.43 H new ATOM 543 N GLU A 34 3.516 7.283 4.988 1.00 55.22 N ATOM 544 CA GLU A 34 4.942 7.661 4.842 1.00 10.54 C ATOM 545 C GLU A 34 5.177 8.561 3.618 1.00 51.33 C ATOM 546 O GLU A 34 6.059 9.424 3.634 1.00 12.54 O ATOM 547 CB GLU A 34 5.846 6.398 4.752 1.00 12.30 C ATOM 548 CG GLU A 34 5.861 5.511 6.013 1.00 3.04 C ATOM 549 CD GLU A 34 6.168 6.290 7.299 1.00 44.54 C ATOM 550 OE1 GLU A 34 7.343 6.642 7.519 1.00 44.05 O ATOM 551 OE2 GLU A 34 5.240 6.574 8.083 1.00 73.21 O ATOM 0 H GLU A 34 3.320 6.315 4.733 1.00 55.22 H new ATOM 0 HA GLU A 34 5.211 8.229 5.733 1.00 10.54 H new ATOM 0 HB2 GLU A 34 5.516 5.794 3.906 1.00 12.30 H new ATOM 0 HB3 GLU A 34 6.867 6.716 4.538 1.00 12.30 H new ATOM 0 HG2 GLU A 34 4.893 5.021 6.116 1.00 3.04 H new ATOM 0 HG3 GLU A 34 6.605 4.724 5.887 1.00 3.04 H new ATOM 558 N GLU A 35 4.428 8.316 2.540 1.00 52.20 N ATOM 559 CA GLU A 35 4.500 9.141 1.326 1.00 71.10 C ATOM 560 C GLU A 35 3.644 10.408 1.498 1.00 44.34 C ATOM 561 O GLU A 35 4.017 11.489 1.040 1.00 72.32 O ATOM 562 CB GLU A 35 4.048 8.311 0.097 1.00 2.45 C ATOM 563 CG GLU A 35 4.766 6.950 -0.049 1.00 54.34 C ATOM 564 CD GLU A 35 6.297 7.031 -0.162 1.00 62.24 C ATOM 565 OE1 GLU A 35 6.805 7.236 -1.279 1.00 22.04 O ATOM 566 OE2 GLU A 35 7.000 6.863 0.860 1.00 53.40 O ATOM 0 H GLU A 35 3.759 7.548 2.481 1.00 52.20 H new ATOM 0 HA GLU A 35 5.530 9.455 1.159 1.00 71.10 H new ATOM 0 HB2 GLU A 35 2.974 8.137 0.166 1.00 2.45 H new ATOM 0 HB3 GLU A 35 4.219 8.898 -0.806 1.00 2.45 H new ATOM 0 HG2 GLU A 35 4.513 6.329 0.810 1.00 54.34 H new ATOM 0 HG3 GLU A 35 4.378 6.445 -0.933 1.00 54.34 H new ATOM 573 N CYS A 36 2.503 10.256 2.202 1.00 52.51 N ATOM 574 CA CYS A 36 1.504 11.337 2.377 1.00 13.51 C ATOM 575 C CYS A 36 1.786 12.230 3.591 1.00 3.13 C ATOM 576 O CYS A 36 1.012 13.161 3.865 1.00 54.33 O ATOM 577 CB CYS A 36 0.089 10.745 2.456 1.00 74.11 C ATOM 578 SG CYS A 36 -0.429 9.924 0.918 1.00 13.44 S ATOM 0 H CYS A 36 2.246 9.384 2.665 1.00 52.51 H new ATOM 0 HA CYS A 36 1.581 11.980 1.500 1.00 13.51 H new ATOM 0 HB2 CYS A 36 0.047 10.027 3.275 1.00 74.11 H new ATOM 0 HB3 CYS A 36 -0.618 11.540 2.692 1.00 74.11 H new ATOM 583 N ARG A 37 2.879 11.958 4.323 1.00 64.24 N ATOM 584 CA ARG A 37 3.383 12.903 5.337 1.00 11.43 C ATOM 585 C ARG A 37 4.043 14.100 4.621 1.00 71.30 C ATOM 586 O ARG A 37 4.066 15.216 5.146 1.00 64.15 O ATOM 587 CB ARG A 37 4.381 12.232 6.325 1.00 11.25 C ATOM 588 CG ARG A 37 5.719 11.774 5.705 1.00 43.13 C ATOM 589 CD ARG A 37 6.784 11.422 6.754 1.00 75.12 C ATOM 590 NE ARG A 37 6.457 10.234 7.567 1.00 11.25 N ATOM 591 CZ ARG A 37 6.936 9.998 8.804 1.00 30.13 C ATOM 592 NH1 ARG A 37 7.763 10.858 9.402 1.00 64.21 N ATOM 593 NH2 ARG A 37 6.627 8.878 9.425 1.00 41.25 N ATOM 0 H ARG A 37 3.426 11.102 4.235 1.00 64.24 H new ATOM 0 HA ARG A 37 2.540 13.246 5.936 1.00 11.43 H new ATOM 0 HB2 ARG A 37 4.595 12.934 7.131 1.00 11.25 H new ATOM 0 HB3 ARG A 37 3.894 11.367 6.776 1.00 11.25 H new ATOM 0 HG2 ARG A 37 5.540 10.904 5.073 1.00 43.13 H new ATOM 0 HG3 ARG A 37 6.102 12.564 5.059 1.00 43.13 H new ATOM 0 HD2 ARG A 37 7.735 11.253 6.249 1.00 75.12 H new ATOM 0 HD3 ARG A 37 6.923 12.276 7.417 1.00 75.12 H new ATOM 0 HE ARG A 37 5.824 9.543 7.164 1.00 11.25 H new ATOM 0 HH11 ARG A 37 8.044 11.713 8.922 1.00 64.21 H new ATOM 0 HH12 ARG A 37 8.114 10.660 10.339 1.00 64.21 H new ATOM 0 HH21 ARG A 37 6.026 8.191 8.969 1.00 41.25 H new ATOM 0 HH22 ARG A 37 6.989 8.698 10.361 1.00 41.25 H new ATOM 607 N LYS A 38 4.561 13.836 3.402 1.00 61.22 N ATOM 608 CA LYS A 38 5.234 14.836 2.560 1.00 23.24 C ATOM 609 C LYS A 38 4.173 15.667 1.804 1.00 3.32 C ATOM 610 O LYS A 38 3.953 16.844 2.153 1.00 60.50 O ATOM 611 CB LYS A 38 6.191 14.131 1.558 1.00 5.54 C ATOM 612 CG LYS A 38 7.245 13.205 2.201 1.00 61.13 C ATOM 613 CD LYS A 38 8.231 13.956 3.130 1.00 61.23 C ATOM 614 CE LYS A 38 9.335 13.045 3.688 1.00 13.01 C ATOM 615 NZ LYS A 38 10.261 13.789 4.586 1.00 52.34 N ATOM 616 OXT LYS A 38 3.529 15.119 0.882 1.00 38.38 O ATOM 0 H LYS A 38 4.521 12.911 2.975 1.00 61.22 H new ATOM 0 HA LYS A 38 5.825 15.503 3.188 1.00 23.24 H new ATOM 0 HB2 LYS A 38 5.593 13.545 0.859 1.00 5.54 H new ATOM 0 HB3 LYS A 38 6.707 14.893 0.975 1.00 5.54 H new ATOM 0 HG2 LYS A 38 6.737 12.429 2.773 1.00 61.13 H new ATOM 0 HG3 LYS A 38 7.808 12.704 1.413 1.00 61.13 H new ATOM 0 HD2 LYS A 38 8.688 14.777 2.579 1.00 61.23 H new ATOM 0 HD3 LYS A 38 7.677 14.398 3.959 1.00 61.23 H new ATOM 0 HE2 LYS A 38 8.883 12.218 4.236 1.00 13.01 H new ATOM 0 HE3 LYS A 38 9.899 12.610 2.863 1.00 13.01 H new ATOM 0 HZ1 LYS A 38 10.993 13.142 4.943 1.00 52.34 H new ATOM 0 HZ2 LYS A 38 10.712 14.562 4.056 1.00 52.34 H new ATOM 0 HZ3 LYS A 38 9.726 14.183 5.386 1.00 52.34 H new TER 630 LYS A 38