USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0903 K(o=-0.09,f=-2.1!) USER MOD Single : A 8 SER OG : rot 170:sc= 0.09 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -111:sc= -0.459 (180deg=-2.03) USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00156 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.724 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 90:sc= 0.774 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0159 X(o=-0.016,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.146 K(o=-0.15,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.761 0.576 -0.786 1.00 64.51 N ATOM 2 CA ALA A 1 1.753 -0.026 0.096 1.00 25.31 C ATOM 3 C ALA A 1 2.655 -0.990 -0.668 1.00 72.31 C ATOM 4 O ALA A 1 2.767 -2.164 -0.313 1.00 40.20 O ATOM 5 CB ALA A 1 1.068 -0.744 1.250 1.00 50.34 C ATOM 0 H1 ALA A 1 0.161 1.227 -0.240 1.00 64.51 H new ATOM 0 H2 ALA A 1 1.243 1.101 -1.543 1.00 64.51 H new ATOM 0 H3 ALA A 1 0.170 -0.170 -1.205 1.00 64.51 H new ATOM 0 HA ALA A 1 2.377 0.773 0.498 1.00 25.31 H new ATOM 0 HB1 ALA A 1 1.821 -1.189 1.900 1.00 50.34 H new ATOM 0 HB2 ALA A 1 0.472 -0.031 1.820 1.00 50.34 H new ATOM 0 HB3 ALA A 1 0.419 -1.527 0.858 1.00 50.34 H new ATOM 11 N ASP A 2 3.294 -0.488 -1.718 1.00 43.05 N ATOM 12 CA ASP A 2 4.186 -1.305 -2.533 1.00 4.00 C ATOM 13 C ASP A 2 5.638 -0.871 -2.351 1.00 74.25 C ATOM 14 O ASP A 2 5.953 0.316 -2.412 1.00 52.34 O ATOM 15 CB ASP A 2 3.794 -1.211 -4.008 1.00 73.32 C ATOM 16 CG ASP A 2 4.160 -2.460 -4.785 1.00 64.34 C ATOM 17 OD1 ASP A 2 3.426 -3.464 -4.676 1.00 73.54 O ATOM 18 OD2 ASP A 2 5.182 -2.433 -5.503 1.00 74.33 O ATOM 0 H ASP A 2 3.211 0.481 -2.025 1.00 43.05 H new ATOM 0 HA ASP A 2 4.091 -2.340 -2.205 1.00 4.00 H new ATOM 0 HB2 ASP A 2 2.720 -1.040 -4.085 1.00 73.32 H new ATOM 0 HB3 ASP A 2 4.287 -0.349 -4.458 1.00 73.32 H new ATOM 23 N ASN A 3 6.517 -1.843 -2.127 1.00 54.42 N ATOM 24 CA ASN A 3 7.935 -1.561 -1.935 1.00 14.10 C ATOM 25 C ASN A 3 8.576 -1.087 -3.236 1.00 23.34 C ATOM 26 O ASN A 3 8.736 -1.861 -4.180 1.00 54.32 O ATOM 27 CB ASN A 3 8.658 -2.807 -1.420 1.00 42.22 C ATOM 28 CG ASN A 3 8.723 -2.854 0.094 1.00 12.42 C ATOM 29 OD1 ASN A 3 7.813 -3.362 0.750 1.00 64.11 O ATOM 30 ND2 ASN A 3 9.801 -2.321 0.657 1.00 65.31 N ATOM 0 H ASN A 3 6.272 -2.832 -2.074 1.00 54.42 H new ATOM 0 HA ASN A 3 8.026 -0.765 -1.196 1.00 14.10 H new ATOM 0 HB2 ASN A 3 8.147 -3.697 -1.787 1.00 42.22 H new ATOM 0 HB3 ASN A 3 9.670 -2.830 -1.825 1.00 42.22 H new ATOM 0 HD21 ASN A 3 9.899 -2.322 1.672 1.00 65.31 H new ATOM 0 HD22 ASN A 3 10.531 -1.911 0.074 1.00 65.31 H new ATOM 37 N LYS A 4 8.944 0.189 -3.277 1.00 73.12 N ATOM 38 CA LYS A 4 9.570 0.767 -4.460 1.00 41.21 C ATOM 39 C LYS A 4 11.087 0.807 -4.308 1.00 23.21 C ATOM 40 O LYS A 4 11.824 0.633 -5.279 1.00 53.14 O ATOM 41 CB LYS A 4 9.035 2.179 -4.707 1.00 54.33 C ATOM 42 CG LYS A 4 7.525 2.288 -4.583 1.00 73.42 C ATOM 43 CD LYS A 4 6.817 1.431 -5.620 1.00 41.41 C ATOM 44 CE LYS A 4 6.984 2.001 -7.021 1.00 32.33 C ATOM 45 NZ LYS A 4 5.978 1.445 -7.968 1.00 44.35 N ATOM 0 H LYS A 4 8.819 0.843 -2.504 1.00 73.12 H new ATOM 0 HA LYS A 4 9.324 0.137 -5.315 1.00 41.21 H new ATOM 0 HB2 LYS A 4 9.500 2.864 -3.998 1.00 54.33 H new ATOM 0 HB3 LYS A 4 9.333 2.502 -5.704 1.00 54.33 H new ATOM 0 HG2 LYS A 4 7.218 1.980 -3.584 1.00 73.42 H new ATOM 0 HG3 LYS A 4 7.223 3.329 -4.702 1.00 73.42 H new ATOM 0 HD2 LYS A 4 7.215 0.417 -5.589 1.00 41.41 H new ATOM 0 HD3 LYS A 4 5.757 1.365 -5.377 1.00 41.41 H new ATOM 0 HE2 LYS A 4 6.889 3.086 -6.986 1.00 32.33 H new ATOM 0 HE3 LYS A 4 7.987 1.781 -7.386 1.00 32.33 H new ATOM 0 HZ1 LYS A 4 6.124 1.857 -8.911 1.00 44.35 H new ATOM 0 HZ2 LYS A 4 6.085 0.412 -8.021 1.00 44.35 H new ATOM 0 HZ3 LYS A 4 5.021 1.677 -7.633 1.00 44.35 H new ATOM 59 N CYS A 5 11.549 1.035 -3.083 1.00 13.01 N ATOM 60 CA CYS A 5 12.978 1.096 -2.803 1.00 1.43 C ATOM 61 C CYS A 5 13.628 -0.272 -2.987 1.00 33.12 C ATOM 62 O CYS A 5 14.825 -0.371 -3.251 1.00 43.45 O ATOM 63 CB CYS A 5 13.219 1.600 -1.378 1.00 73.21 C ATOM 64 SG CYS A 5 12.548 0.510 -0.081 1.00 43.13 S ATOM 0 H CYS A 5 10.953 1.181 -2.268 1.00 13.01 H new ATOM 0 HA CYS A 5 13.431 1.792 -3.509 1.00 1.43 H new ATOM 0 HB2 CYS A 5 14.291 1.716 -1.221 1.00 73.21 H new ATOM 0 HB3 CYS A 5 12.773 2.589 -1.273 1.00 73.21 H new ATOM 69 N GLU A 6 12.828 -1.325 -2.845 1.00 1.42 N ATOM 70 CA GLU A 6 13.326 -2.687 -2.995 1.00 13.00 C ATOM 71 C GLU A 6 13.985 -2.878 -4.358 1.00 21.22 C ATOM 72 O GLU A 6 14.909 -3.677 -4.505 1.00 72.24 O ATOM 73 CB GLU A 6 12.185 -3.692 -2.822 1.00 61.25 C ATOM 74 CG GLU A 6 12.569 -5.116 -3.187 1.00 73.51 C ATOM 75 CD GLU A 6 13.663 -5.672 -2.296 1.00 71.24 C ATOM 76 OE1 GLU A 6 13.579 -5.484 -1.065 1.00 3.40 O ATOM 77 OE2 GLU A 6 14.603 -6.296 -2.832 1.00 31.42 O ATOM 0 H GLU A 6 11.834 -1.261 -2.627 1.00 1.42 H new ATOM 0 HA GLU A 6 14.074 -2.861 -2.222 1.00 13.00 H new ATOM 0 HB2 GLU A 6 11.846 -3.670 -1.786 1.00 61.25 H new ATOM 0 HB3 GLU A 6 11.342 -3.382 -3.440 1.00 61.25 H new ATOM 0 HG2 GLU A 6 11.689 -5.755 -3.117 1.00 73.51 H new ATOM 0 HG3 GLU A 6 12.901 -5.144 -4.225 1.00 73.51 H new ATOM 84 N ASN A 7 13.502 -2.139 -5.351 1.00 43.21 N ATOM 85 CA ASN A 7 14.043 -2.227 -6.703 1.00 24.24 C ATOM 86 C ASN A 7 15.027 -1.092 -6.970 1.00 23.20 C ATOM 87 O ASN A 7 15.968 -1.243 -7.750 1.00 31.15 O ATOM 88 CB ASN A 7 12.911 -2.189 -7.731 1.00 43.31 C ATOM 89 CG ASN A 7 12.283 -3.551 -7.951 1.00 30.44 C ATOM 90 OD1 ASN A 7 12.825 -4.573 -7.527 1.00 52.51 O ATOM 91 ND2 ASN A 7 11.134 -3.573 -8.616 1.00 11.42 N ATOM 0 H ASN A 7 12.737 -1.472 -5.245 1.00 43.21 H new ATOM 0 HA ASN A 7 14.575 -3.174 -6.794 1.00 24.24 H new ATOM 0 HB2 ASN A 7 12.145 -1.489 -7.398 1.00 43.31 H new ATOM 0 HB3 ASN A 7 13.297 -1.813 -8.678 1.00 43.31 H new ATOM 0 HD21 ASN A 7 10.665 -4.461 -8.794 1.00 11.42 H new ATOM 0 HD22 ASN A 7 10.721 -2.702 -8.949 1.00 11.42 H new ATOM 98 N SER A 8 14.803 0.044 -6.317 1.00 64.22 N ATOM 99 CA SER A 8 15.668 1.206 -6.487 1.00 31.25 C ATOM 100 C SER A 8 16.752 1.238 -5.413 1.00 72.53 C ATOM 101 O SER A 8 16.463 1.397 -4.227 1.00 14.34 O ATOM 102 CB SER A 8 14.843 2.493 -6.433 1.00 4.51 C ATOM 103 OG SER A 8 15.668 3.634 -6.598 1.00 11.25 O ATOM 0 H SER A 8 14.031 0.185 -5.666 1.00 64.22 H new ATOM 0 HA SER A 8 16.149 1.131 -7.462 1.00 31.25 H new ATOM 0 HB2 SER A 8 14.082 2.474 -7.213 1.00 4.51 H new ATOM 0 HB3 SER A 8 14.319 2.554 -5.479 1.00 4.51 H new ATOM 0 HG SER A 8 15.107 4.428 -6.721 1.00 11.25 H new ATOM 109 N LEU A 9 18.001 1.084 -5.838 1.00 51.05 N ATOM 110 CA LEU A 9 19.130 1.095 -4.915 1.00 62.21 C ATOM 111 C LEU A 9 19.312 2.476 -4.294 1.00 23.24 C ATOM 112 O LEU A 9 19.668 2.598 -3.121 1.00 72.23 O ATOM 113 CB LEU A 9 20.411 0.676 -5.640 1.00 12.15 C ATOM 114 CG LEU A 9 21.017 1.714 -6.585 1.00 2.04 C ATOM 115 CD1 LEU A 9 22.032 2.576 -5.850 1.00 51.40 C ATOM 116 CD2 LEU A 9 21.662 1.032 -7.783 1.00 12.24 C ATOM 0 H LEU A 9 18.257 0.950 -6.816 1.00 51.05 H new ATOM 0 HA LEU A 9 18.922 0.383 -4.117 1.00 62.21 H new ATOM 0 HB2 LEU A 9 21.159 0.414 -4.892 1.00 12.15 H new ATOM 0 HB3 LEU A 9 20.202 -0.228 -6.212 1.00 12.15 H new ATOM 0 HG LEU A 9 20.217 2.359 -6.947 1.00 2.04 H new ATOM 0 HD11 LEU A 9 22.453 3.309 -6.538 1.00 51.40 H new ATOM 0 HD12 LEU A 9 21.541 3.093 -5.025 1.00 51.40 H new ATOM 0 HD13 LEU A 9 22.830 1.945 -5.459 1.00 51.40 H new ATOM 0 HD21 LEU A 9 22.088 1.786 -8.445 1.00 12.24 H new ATOM 0 HD22 LEU A 9 22.451 0.363 -7.440 1.00 12.24 H new ATOM 0 HD23 LEU A 9 20.909 0.458 -8.324 1.00 12.24 H new ATOM 128 N ARG A 10 19.064 3.513 -5.086 1.00 43.25 N ATOM 129 CA ARG A 10 19.200 4.886 -4.614 1.00 31.32 C ATOM 130 C ARG A 10 18.133 5.210 -3.572 1.00 23.32 C ATOM 131 O ARG A 10 18.424 5.813 -2.539 1.00 32.03 O ATOM 132 CB ARG A 10 19.097 5.864 -5.786 1.00 21.43 C ATOM 133 CG ARG A 10 20.442 6.239 -6.386 1.00 22.51 C ATOM 134 CD ARG A 10 20.329 7.458 -7.288 1.00 64.51 C ATOM 135 NE ARG A 10 21.624 8.096 -7.510 1.00 61.21 N ATOM 136 CZ ARG A 10 22.188 8.934 -6.647 1.00 70.33 C ATOM 137 NH1 ARG A 10 21.574 9.232 -5.511 1.00 3.44 N ATOM 138 NH2 ARG A 10 23.369 9.474 -6.921 1.00 15.34 N ATOM 0 H ARG A 10 18.768 3.429 -6.058 1.00 43.25 H new ATOM 0 HA ARG A 10 20.181 4.989 -4.150 1.00 31.32 H new ATOM 0 HB2 ARG A 10 18.473 5.423 -6.563 1.00 21.43 H new ATOM 0 HB3 ARG A 10 18.594 6.770 -5.449 1.00 21.43 H new ATOM 0 HG2 ARG A 10 21.155 6.441 -5.586 1.00 22.51 H new ATOM 0 HG3 ARG A 10 20.834 5.398 -6.957 1.00 22.51 H new ATOM 0 HD2 ARG A 10 19.902 7.162 -8.246 1.00 64.51 H new ATOM 0 HD3 ARG A 10 19.642 8.177 -6.841 1.00 64.51 H new ATOM 0 HE ARG A 10 22.123 7.887 -8.375 1.00 61.21 H new ATOM 0 HH11 ARG A 10 20.667 8.818 -5.298 1.00 3.44 H new ATOM 0 HH12 ARG A 10 22.009 9.876 -4.850 1.00 3.44 H new ATOM 0 HH21 ARG A 10 23.844 9.246 -7.794 1.00 15.34 H new ATOM 0 HH22 ARG A 10 23.802 10.117 -6.258 1.00 15.34 H new ATOM 152 N ARG A 11 16.899 4.805 -3.851 1.00 55.41 N ATOM 153 CA ARG A 11 15.789 5.054 -2.939 1.00 55.22 C ATOM 154 C ARG A 11 16.020 4.361 -1.600 1.00 13.35 C ATOM 155 O ARG A 11 15.661 4.889 -0.547 1.00 75.25 O ATOM 156 CB ARG A 11 14.475 4.570 -3.556 1.00 62.32 C ATOM 157 CG ARG A 11 13.240 5.040 -2.806 1.00 72.01 C ATOM 158 CD ARG A 11 12.863 6.462 -3.190 1.00 10.43 C ATOM 159 NE ARG A 11 12.260 6.530 -4.518 1.00 64.53 N ATOM 160 CZ ARG A 11 11.539 7.560 -4.947 1.00 63.50 C ATOM 161 NH1 ARG A 11 11.333 8.603 -4.156 1.00 54.31 N ATOM 162 NH2 ARG A 11 11.024 7.547 -6.170 1.00 33.14 N ATOM 0 H ARG A 11 16.642 4.303 -4.701 1.00 55.41 H new ATOM 0 HA ARG A 11 15.727 6.129 -2.767 1.00 55.22 H new ATOM 0 HB2 ARG A 11 14.418 4.918 -4.587 1.00 62.32 H new ATOM 0 HB3 ARG A 11 14.478 3.480 -3.587 1.00 62.32 H new ATOM 0 HG2 ARG A 11 12.406 4.371 -3.020 1.00 72.01 H new ATOM 0 HG3 ARG A 11 13.423 4.988 -1.733 1.00 72.01 H new ATOM 0 HD2 ARG A 11 12.166 6.863 -2.455 1.00 10.43 H new ATOM 0 HD3 ARG A 11 13.752 7.092 -3.163 1.00 10.43 H new ATOM 0 HE ARG A 11 12.400 5.743 -5.152 1.00 64.53 H new ATOM 0 HH11 ARG A 11 11.728 8.616 -3.216 1.00 54.31 H new ATOM 0 HH12 ARG A 11 10.779 9.393 -4.487 1.00 54.31 H new ATOM 0 HH21 ARG A 11 11.182 6.746 -6.781 1.00 33.14 H new ATOM 0 HH22 ARG A 11 10.470 8.338 -6.499 1.00 33.14 H new ATOM 176 N GLU A 12 16.621 3.177 -1.648 1.00 21.32 N ATOM 177 CA GLU A 12 16.898 2.412 -0.438 1.00 24.33 C ATOM 178 C GLU A 12 18.027 3.053 0.365 1.00 54.20 C ATOM 179 O GLU A 12 17.891 3.290 1.566 1.00 41.13 O ATOM 180 CB GLU A 12 17.266 0.969 -0.793 1.00 3.55 C ATOM 181 CG GLU A 12 17.053 -0.011 0.348 1.00 22.33 C ATOM 182 CD GLU A 12 17.948 -1.231 0.244 1.00 71.12 C ATOM 183 OE1 GLU A 12 19.114 -1.078 -0.174 1.00 44.14 O ATOM 184 OE2 GLU A 12 17.481 -2.339 0.581 1.00 72.32 O ATOM 0 H GLU A 12 16.925 2.727 -2.511 1.00 21.32 H new ATOM 0 HA GLU A 12 15.996 2.410 0.174 1.00 24.33 H new ATOM 0 HB2 GLU A 12 16.671 0.651 -1.649 1.00 3.55 H new ATOM 0 HB3 GLU A 12 18.311 0.934 -1.100 1.00 3.55 H new ATOM 0 HG2 GLU A 12 17.242 0.494 1.295 1.00 22.33 H new ATOM 0 HG3 GLU A 12 16.011 -0.330 0.359 1.00 22.33 H new ATOM 191 N ILE A 13 19.139 3.331 -0.307 1.00 32.02 N ATOM 192 CA ILE A 13 20.290 3.945 0.343 1.00 11.10 C ATOM 193 C ILE A 13 19.948 5.336 0.867 1.00 22.33 C ATOM 194 O ILE A 13 20.487 5.777 1.882 1.00 41.55 O ATOM 195 CB ILE A 13 21.489 4.051 -0.618 1.00 54.41 C ATOM 196 CG1 ILE A 13 21.886 2.665 -1.128 1.00 22.43 C ATOM 197 CG2 ILE A 13 22.664 4.725 0.074 1.00 24.40 C ATOM 198 CD1 ILE A 13 22.689 2.699 -2.409 1.00 72.04 C ATOM 0 H ILE A 13 19.267 3.141 -1.301 1.00 32.02 H new ATOM 0 HA ILE A 13 20.561 3.301 1.179 1.00 11.10 H new ATOM 0 HB ILE A 13 21.198 4.661 -1.473 1.00 54.41 H new ATOM 0 HG12 ILE A 13 22.467 2.156 -0.358 1.00 22.43 H new ATOM 0 HG13 ILE A 13 20.984 2.074 -1.290 1.00 22.43 H new ATOM 0 HG21 ILE A 13 23.504 4.793 -0.618 1.00 24.40 H new ATOM 0 HG22 ILE A 13 22.374 5.727 0.391 1.00 24.40 H new ATOM 0 HG23 ILE A 13 22.958 4.139 0.945 1.00 24.40 H new ATOM 0 HD11 ILE A 13 22.935 1.681 -2.711 1.00 72.04 H new ATOM 0 HD12 ILE A 13 22.103 3.179 -3.193 1.00 72.04 H new ATOM 0 HD13 ILE A 13 23.608 3.262 -2.247 1.00 72.04 H new ATOM 210 N ALA A 14 19.048 6.020 0.170 1.00 54.23 N ATOM 211 CA ALA A 14 18.630 7.359 0.567 1.00 45.22 C ATOM 212 C ALA A 14 17.798 7.319 1.844 1.00 62.21 C ATOM 213 O ALA A 14 17.895 8.209 2.689 1.00 42.31 O ATOM 214 CB ALA A 14 17.846 8.022 -0.556 1.00 2.42 C ATOM 0 H ALA A 14 18.594 5.669 -0.673 1.00 54.23 H new ATOM 0 HA ALA A 14 19.525 7.948 0.767 1.00 45.22 H new ATOM 0 HB1 ALA A 14 17.540 9.021 -0.246 1.00 2.42 H new ATOM 0 HB2 ALA A 14 18.473 8.094 -1.444 1.00 2.42 H new ATOM 0 HB3 ALA A 14 16.962 7.426 -0.783 1.00 2.42 H new ATOM 220 N CYS A 15 16.980 6.281 1.979 1.00 74.24 N ATOM 221 CA CYS A 15 16.129 6.124 3.152 1.00 12.30 C ATOM 222 C CYS A 15 16.941 5.651 4.354 1.00 64.22 C ATOM 223 O CYS A 15 16.727 6.102 5.478 1.00 3.11 O ATOM 224 CB CYS A 15 15.001 5.132 2.862 1.00 64.32 C ATOM 225 SG CYS A 15 13.508 5.891 2.146 1.00 63.02 S ATOM 0 H CYS A 15 16.888 5.535 1.289 1.00 74.24 H new ATOM 0 HA CYS A 15 15.696 7.096 3.388 1.00 12.30 H new ATOM 0 HB2 CYS A 15 15.371 4.368 2.178 1.00 64.32 H new ATOM 0 HB3 CYS A 15 14.730 4.626 3.789 1.00 64.32 H new ATOM 230 N GLY A 16 17.876 4.738 4.107 1.00 71.42 N ATOM 231 CA GLY A 16 18.707 4.218 5.177 1.00 15.03 C ATOM 232 C GLY A 16 19.398 5.317 5.960 1.00 61.41 C ATOM 233 O GLY A 16 19.458 5.268 7.188 1.00 11.31 O ATOM 0 H GLY A 16 18.073 4.349 3.185 1.00 71.42 H new ATOM 0 HA2 GLY A 16 18.093 3.625 5.854 1.00 15.03 H new ATOM 0 HA3 GLY A 16 19.457 3.548 4.757 1.00 15.03 H new ATOM 237 N GLN A 17 19.923 6.308 5.247 1.00 11.23 N ATOM 238 CA GLN A 17 20.616 7.422 5.884 1.00 50.12 C ATOM 239 C GLN A 17 19.645 8.278 6.690 1.00 51.31 C ATOM 240 O GLN A 17 19.848 8.510 7.882 1.00 13.41 O ATOM 241 CB GLN A 17 21.319 8.281 4.831 1.00 2.14 C ATOM 242 CG GLN A 17 22.486 7.580 4.155 1.00 41.13 C ATOM 243 CD GLN A 17 23.494 8.553 3.575 1.00 24.52 C ATOM 244 OE1 GLN A 17 24.109 9.334 4.302 1.00 52.13 O ATOM 245 NE2 GLN A 17 23.670 8.509 2.260 1.00 45.43 N ATOM 0 H GLN A 17 19.882 6.363 4.229 1.00 11.23 H new ATOM 0 HA GLN A 17 21.361 7.012 6.565 1.00 50.12 H new ATOM 0 HB2 GLN A 17 20.594 8.576 4.072 1.00 2.14 H new ATOM 0 HB3 GLN A 17 21.679 9.196 5.302 1.00 2.14 H new ATOM 0 HG2 GLN A 17 22.985 6.934 4.877 1.00 41.13 H new ATOM 0 HG3 GLN A 17 22.108 6.937 3.360 1.00 41.13 H new ATOM 0 HE21 GLN A 17 23.139 7.845 1.696 1.00 45.43 H new ATOM 0 HE22 GLN A 17 24.337 9.139 1.813 1.00 45.43 H new ATOM 254 N CYS A 18 18.589 8.746 6.032 1.00 64.12 N ATOM 255 CA CYS A 18 17.587 9.577 6.686 1.00 15.41 C ATOM 256 C CYS A 18 16.989 8.861 7.894 1.00 62.54 C ATOM 257 O CYS A 18 16.608 9.494 8.878 1.00 21.43 O ATOM 258 CB CYS A 18 16.478 9.948 5.699 1.00 72.50 C ATOM 259 SG CYS A 18 16.761 11.516 4.817 1.00 52.02 S ATOM 0 H CYS A 18 18.406 8.563 5.045 1.00 64.12 H new ATOM 0 HA CYS A 18 18.077 10.487 7.031 1.00 15.41 H new ATOM 0 HB2 CYS A 18 16.374 9.146 4.968 1.00 72.50 H new ATOM 0 HB3 CYS A 18 15.533 10.012 6.238 1.00 72.50 H new ATOM 264 N ARG A 19 16.911 7.536 7.810 1.00 42.54 N ATOM 265 CA ARG A 19 16.360 6.733 8.894 1.00 12.43 C ATOM 266 C ARG A 19 17.107 6.995 10.199 1.00 62.34 C ATOM 267 O ARG A 19 16.510 7.012 11.275 1.00 1.21 O ATOM 268 CB ARG A 19 16.430 5.246 8.543 1.00 42.11 C ATOM 269 CG ARG A 19 16.019 4.331 9.684 1.00 31.52 C ATOM 270 CD ARG A 19 16.109 2.866 9.284 1.00 51.21 C ATOM 271 NE ARG A 19 16.745 2.054 10.318 1.00 43.34 N ATOM 272 CZ ARG A 19 18.054 2.049 10.546 1.00 12.23 C ATOM 273 NH1 ARG A 19 18.860 2.809 9.818 1.00 4.14 N ATOM 274 NH2 ARG A 19 18.558 1.283 11.505 1.00 11.14 N ATOM 0 H ARG A 19 17.223 6.997 7.002 1.00 42.54 H new ATOM 0 HA ARG A 19 15.317 7.018 9.029 1.00 12.43 H new ATOM 0 HB2 ARG A 19 15.787 5.053 7.684 1.00 42.11 H new ATOM 0 HB3 ARG A 19 17.448 5.000 8.240 1.00 42.11 H new ATOM 0 HG2 ARG A 19 16.659 4.514 10.547 1.00 31.52 H new ATOM 0 HG3 ARG A 19 14.999 4.564 9.989 1.00 31.52 H new ATOM 0 HD2 ARG A 19 15.108 2.482 9.086 1.00 51.21 H new ATOM 0 HD3 ARG A 19 16.673 2.778 8.356 1.00 51.21 H new ATOM 0 HE ARG A 19 16.152 1.459 10.896 1.00 43.34 H new ATOM 0 HH11 ARG A 19 18.476 3.400 9.081 1.00 4.14 H new ATOM 0 HH12 ARG A 19 19.864 2.803 9.995 1.00 4.14 H new ATOM 0 HH21 ARG A 19 17.941 0.698 12.068 1.00 11.14 H new ATOM 0 HH22 ARG A 19 19.563 1.279 11.680 1.00 11.14 H new ATOM 288 N ASP A 20 18.416 7.197 10.094 1.00 30.30 N ATOM 289 CA ASP A 20 19.245 7.458 11.265 1.00 63.32 C ATOM 290 C ASP A 20 19.155 8.923 11.679 1.00 42.21 C ATOM 291 O ASP A 20 19.251 9.253 12.861 1.00 22.33 O ATOM 292 CB ASP A 20 20.701 7.084 10.979 1.00 53.31 C ATOM 293 CG ASP A 20 20.915 5.584 10.933 1.00 41.23 C ATOM 294 OD1 ASP A 20 20.777 4.933 11.989 1.00 74.32 O ATOM 295 OD2 ASP A 20 21.222 5.062 9.841 1.00 63.35 O ATOM 0 H ASP A 20 18.926 7.185 9.210 1.00 30.30 H new ATOM 0 HA ASP A 20 18.875 6.844 12.086 1.00 63.32 H new ATOM 0 HB2 ASP A 20 21.005 7.521 10.028 1.00 53.31 H new ATOM 0 HB3 ASP A 20 21.342 7.516 11.748 1.00 53.31 H new ATOM 300 N LYS A 21 18.971 9.800 10.697 1.00 22.34 N ATOM 301 CA LYS A 21 18.868 11.231 10.958 1.00 32.52 C ATOM 302 C LYS A 21 17.537 11.568 11.623 1.00 73.35 C ATOM 303 O LYS A 21 17.502 12.080 12.741 1.00 1.04 O ATOM 304 CB LYS A 21 19.014 12.019 9.655 1.00 54.22 C ATOM 305 CG LYS A 21 20.455 12.194 9.208 1.00 54.32 C ATOM 306 CD LYS A 21 21.194 13.190 10.086 1.00 53.23 C ATOM 307 CE LYS A 21 22.602 13.449 9.572 1.00 74.04 C ATOM 308 NZ LYS A 21 22.636 14.564 8.585 1.00 75.44 N ATOM 0 H LYS A 21 18.890 9.544 9.713 1.00 22.34 H new ATOM 0 HA LYS A 21 19.674 11.511 11.637 1.00 32.52 H new ATOM 0 HB2 LYS A 21 18.458 11.510 8.868 1.00 54.22 H new ATOM 0 HB3 LYS A 21 18.560 13.002 9.782 1.00 54.22 H new ATOM 0 HG2 LYS A 21 20.966 11.232 9.239 1.00 54.32 H new ATOM 0 HG3 LYS A 21 20.477 12.534 8.173 1.00 54.32 H new ATOM 0 HD2 LYS A 21 20.640 14.128 10.120 1.00 53.23 H new ATOM 0 HD3 LYS A 21 21.242 12.811 11.107 1.00 53.23 H new ATOM 0 HE2 LYS A 21 23.257 13.686 10.411 1.00 74.04 H new ATOM 0 HE3 LYS A 21 22.992 12.542 9.109 1.00 74.04 H new ATOM 0 HZ1 LYS A 21 23.613 14.709 8.259 1.00 75.44 H new ATOM 0 HZ2 LYS A 21 22.031 14.327 7.773 1.00 75.44 H new ATOM 0 HZ3 LYS A 21 22.288 15.435 9.033 1.00 75.44 H new ATOM 322 N VAL A 22 16.442 11.276 10.927 1.00 64.33 N ATOM 323 CA VAL A 22 15.109 11.546 11.451 1.00 73.45 C ATOM 324 C VAL A 22 14.936 10.955 12.845 1.00 22.23 C ATOM 325 O VAL A 22 14.167 11.468 13.659 1.00 44.04 O ATOM 326 CB VAL A 22 14.017 10.977 10.525 1.00 34.33 C ATOM 327 CG1 VAL A 22 12.636 11.384 11.016 1.00 74.11 C ATOM 328 CG2 VAL A 22 14.240 11.437 9.093 1.00 53.13 C ATOM 0 H VAL A 22 16.453 10.853 9.999 1.00 64.33 H new ATOM 0 HA VAL A 22 15.003 12.630 11.504 1.00 73.45 H new ATOM 0 HB VAL A 22 14.078 9.889 10.546 1.00 34.33 H new ATOM 0 HG11 VAL A 22 11.877 10.973 10.350 1.00 74.11 H new ATOM 0 HG12 VAL A 22 12.480 11.000 12.024 1.00 74.11 H new ATOM 0 HG13 VAL A 22 12.559 12.471 11.026 1.00 74.11 H new ATOM 0 HG21 VAL A 22 13.459 11.026 8.453 1.00 53.13 H new ATOM 0 HG22 VAL A 22 14.207 12.526 9.051 1.00 53.13 H new ATOM 0 HG23 VAL A 22 15.214 11.090 8.747 1.00 53.13 H new ATOM 338 N LYS A 23 15.657 9.872 13.117 1.00 42.24 N ATOM 339 CA LYS A 23 15.587 9.211 14.414 1.00 74.40 C ATOM 340 C LYS A 23 14.161 8.763 14.720 1.00 72.04 C ATOM 341 O LYS A 23 13.625 9.050 15.790 1.00 35.25 O ATOM 342 CB LYS A 23 16.085 10.149 15.516 1.00 61.44 C ATOM 343 CG LYS A 23 17.599 10.196 15.635 1.00 14.31 C ATOM 344 CD LYS A 23 18.107 9.209 16.672 1.00 45.10 C ATOM 345 CE LYS A 23 18.039 7.778 16.160 1.00 14.44 C ATOM 346 NZ LYS A 23 16.748 7.124 16.514 1.00 43.41 N ATOM 0 H LYS A 23 16.297 9.433 12.455 1.00 42.24 H new ATOM 0 HA LYS A 23 16.227 8.329 14.379 1.00 74.40 H new ATOM 0 HB2 LYS A 23 15.713 11.155 15.322 1.00 61.44 H new ATOM 0 HB3 LYS A 23 15.663 9.832 16.470 1.00 61.44 H new ATOM 0 HG2 LYS A 23 18.048 9.972 14.667 1.00 14.31 H new ATOM 0 HG3 LYS A 23 17.913 11.204 15.906 1.00 14.31 H new ATOM 0 HD2 LYS A 23 19.136 9.454 16.935 1.00 45.10 H new ATOM 0 HD3 LYS A 23 17.515 9.299 17.583 1.00 45.10 H new ATOM 0 HE2 LYS A 23 18.164 7.773 15.077 1.00 14.44 H new ATOM 0 HE3 LYS A 23 18.865 7.203 16.579 1.00 14.44 H new ATOM 0 HZ1 LYS A 23 16.918 6.379 17.220 1.00 43.41 H new ATOM 0 HZ2 LYS A 23 16.097 7.832 16.908 1.00 43.41 H new ATOM 0 HZ3 LYS A 23 16.327 6.703 15.661 1.00 43.41 H new ATOM 360 N THR A 24 13.551 8.057 13.772 1.00 21.25 N ATOM 361 CA THR A 24 12.188 7.569 13.941 1.00 50.23 C ATOM 362 C THR A 24 12.007 6.206 13.283 1.00 74.00 C ATOM 363 O THR A 24 12.218 6.054 12.080 1.00 62.42 O ATOM 364 CB THR A 24 11.162 8.553 13.347 1.00 1.35 C ATOM 365 OG1 THR A 24 11.299 9.837 13.968 1.00 62.35 O ATOM 366 CG2 THR A 24 9.744 8.039 13.542 1.00 13.23 C ATOM 0 H THR A 24 13.980 7.811 12.880 1.00 21.25 H new ATOM 0 HA THR A 24 12.015 7.478 15.013 1.00 50.23 H new ATOM 0 HB THR A 24 11.355 8.644 12.278 1.00 1.35 H new ATOM 0 HG1 THR A 24 10.645 10.457 13.584 1.00 62.35 H new ATOM 0 HG21 THR A 24 9.037 8.750 13.115 1.00 13.23 H new ATOM 0 HG22 THR A 24 9.635 7.075 13.044 1.00 13.23 H new ATOM 0 HG23 THR A 24 9.542 7.922 14.607 1.00 13.23 H new ATOM 374 N ASP A 25 11.613 5.218 14.079 1.00 1.11 N ATOM 375 CA ASP A 25 11.401 3.867 13.573 1.00 23.23 C ATOM 376 C ASP A 25 10.266 3.839 12.555 1.00 15.52 C ATOM 377 O ASP A 25 9.282 4.567 12.687 1.00 3.02 O ATOM 378 CB ASP A 25 11.092 2.910 14.726 1.00 4.32 C ATOM 379 CG ASP A 25 10.442 1.625 14.254 1.00 64.23 C ATOM 380 OD1 ASP A 25 9.202 1.604 14.112 1.00 53.24 O ATOM 381 OD2 ASP A 25 11.175 0.640 14.025 1.00 35.50 O ATOM 0 H ASP A 25 11.434 5.327 15.077 1.00 1.11 H new ATOM 0 HA ASP A 25 12.317 3.544 13.078 1.00 23.23 H new ATOM 0 HB2 ASP A 25 12.015 2.674 15.255 1.00 4.32 H new ATOM 0 HB3 ASP A 25 10.434 3.406 15.439 1.00 4.32 H new ATOM 386 N GLY A 26 10.409 2.995 11.538 1.00 2.02 N ATOM 387 CA GLY A 26 9.389 2.890 10.512 1.00 73.43 C ATOM 388 C GLY A 26 9.560 3.923 9.416 1.00 60.43 C ATOM 389 O GLY A 26 8.861 3.885 8.403 1.00 64.45 O ATOM 0 H GLY A 26 11.214 2.382 11.407 1.00 2.02 H new ATOM 0 HA2 GLY A 26 9.420 1.892 10.074 1.00 73.43 H new ATOM 0 HA3 GLY A 26 8.406 3.008 10.968 1.00 73.43 H new ATOM 393 N TYR A 27 10.490 4.849 9.618 1.00 23.13 N ATOM 394 CA TYR A 27 10.748 5.900 8.641 1.00 63.42 C ATOM 395 C TYR A 27 11.268 5.311 7.333 1.00 50.13 C ATOM 396 O TYR A 27 10.743 5.599 6.257 1.00 71.21 O ATOM 397 CB TYR A 27 11.757 6.906 9.197 1.00 64.22 C ATOM 398 CG TYR A 27 11.838 8.187 8.398 1.00 60.12 C ATOM 399 CD1 TYR A 27 10.973 9.244 8.653 1.00 73.54 C ATOM 400 CD2 TYR A 27 12.781 8.341 7.389 1.00 74.15 C ATOM 401 CE1 TYR A 27 11.042 10.415 7.924 1.00 5.45 C ATOM 402 CE2 TYR A 27 12.859 9.510 6.656 1.00 34.23 C ATOM 403 CZ TYR A 27 11.987 10.544 6.928 1.00 61.23 C ATOM 404 OH TYR A 27 12.061 11.710 6.201 1.00 13.11 O ATOM 0 H TYR A 27 11.078 4.893 10.450 1.00 23.13 H new ATOM 0 HA TYR A 27 9.808 6.413 8.440 1.00 63.42 H new ATOM 0 HB2 TYR A 27 11.489 7.146 10.226 1.00 64.22 H new ATOM 0 HB3 TYR A 27 12.743 6.442 9.224 1.00 64.22 H new ATOM 0 HD1 TYR A 27 10.234 9.148 9.435 1.00 73.54 H new ATOM 0 HD2 TYR A 27 13.465 7.533 7.174 1.00 74.15 H new ATOM 0 HE1 TYR A 27 10.359 11.225 8.133 1.00 5.45 H new ATOM 0 HE2 TYR A 27 13.598 9.613 5.875 1.00 34.23 H new ATOM 0 HH TYR A 27 12.881 12.192 6.438 1.00 13.11 H new ATOM 414 N PHE A 28 12.303 4.484 7.434 1.00 44.23 N ATOM 415 CA PHE A 28 12.896 3.854 6.260 1.00 50.13 C ATOM 416 C PHE A 28 11.833 3.138 5.432 1.00 52.22 C ATOM 417 O PHE A 28 11.795 3.264 4.208 1.00 53.24 O ATOM 418 CB PHE A 28 13.983 2.863 6.681 1.00 44.45 C ATOM 419 CG PHE A 28 14.500 2.023 5.548 1.00 75.12 C ATOM 420 CD1 PHE A 28 13.883 0.826 5.219 1.00 40.54 C ATOM 421 CD2 PHE A 28 15.601 2.429 4.812 1.00 52.52 C ATOM 422 CE1 PHE A 28 14.357 0.051 4.177 1.00 35.12 C ATOM 423 CE2 PHE A 28 16.079 1.658 3.769 1.00 54.20 C ATOM 424 CZ PHE A 28 15.455 0.468 3.451 1.00 72.23 C ATOM 0 H PHE A 28 12.749 4.234 8.317 1.00 44.23 H new ATOM 0 HA PHE A 28 13.344 4.636 5.647 1.00 50.13 H new ATOM 0 HB2 PHE A 28 14.814 3.413 7.123 1.00 44.45 H new ATOM 0 HB3 PHE A 28 13.586 2.208 7.456 1.00 44.45 H new ATOM 0 HD1 PHE A 28 13.023 0.495 5.783 1.00 40.54 H new ATOM 0 HD2 PHE A 28 16.092 3.359 5.056 1.00 52.52 H new ATOM 0 HE1 PHE A 28 13.869 -0.880 3.931 1.00 35.12 H new ATOM 0 HE2 PHE A 28 16.939 1.986 3.204 1.00 54.20 H new ATOM 0 HZ PHE A 28 15.825 -0.136 2.636 1.00 72.23 H new ATOM 434 N TYR A 29 10.972 2.387 6.109 1.00 73.45 N ATOM 435 CA TYR A 29 9.909 1.648 5.436 1.00 25.35 C ATOM 436 C TYR A 29 8.786 2.584 5.000 1.00 25.33 C ATOM 437 O TYR A 29 8.026 2.273 4.084 1.00 45.13 O ATOM 438 CB TYR A 29 9.354 0.561 6.358 1.00 34.12 C ATOM 439 CG TYR A 29 8.298 -0.304 5.707 1.00 13.40 C ATOM 440 CD1 TYR A 29 8.647 -1.448 5.001 1.00 40.11 C ATOM 441 CD2 TYR A 29 6.950 0.024 5.799 1.00 64.30 C ATOM 442 CE1 TYR A 29 7.686 -2.240 4.404 1.00 73.12 C ATOM 443 CE2 TYR A 29 5.982 -0.763 5.206 1.00 21.43 C ATOM 444 CZ TYR A 29 6.355 -1.894 4.509 1.00 13.14 C ATOM 445 OH TYR A 29 5.394 -2.681 3.917 1.00 31.22 O ATOM 0 H TYR A 29 10.989 2.273 7.123 1.00 73.45 H new ATOM 0 HA TYR A 29 10.332 1.180 4.547 1.00 25.35 H new ATOM 0 HB2 TYR A 29 10.175 -0.073 6.694 1.00 34.12 H new ATOM 0 HB3 TYR A 29 8.930 1.031 7.246 1.00 34.12 H new ATOM 0 HD1 TYR A 29 9.688 -1.723 4.917 1.00 40.11 H new ATOM 0 HD2 TYR A 29 6.655 0.909 6.343 1.00 64.30 H new ATOM 0 HE1 TYR A 29 7.975 -3.126 3.858 1.00 73.12 H new ATOM 0 HE2 TYR A 29 4.939 -0.495 5.287 1.00 21.43 H new ATOM 0 HH TYR A 29 4.508 -2.298 4.086 1.00 31.22 H new ATOM 455 N GLU A 30 8.690 3.731 5.664 1.00 10.33 N ATOM 456 CA GLU A 30 7.660 4.713 5.346 1.00 41.24 C ATOM 457 C GLU A 30 7.995 5.454 4.054 1.00 25.13 C ATOM 458 O GLU A 30 7.191 5.497 3.123 1.00 63.32 O ATOM 459 CB GLU A 30 7.504 5.712 6.494 1.00 50.42 C ATOM 460 CG GLU A 30 6.436 6.764 6.245 1.00 72.13 C ATOM 461 CD GLU A 30 5.035 6.245 6.504 1.00 12.14 C ATOM 462 OE1 GLU A 30 4.814 5.645 7.577 1.00 5.03 O ATOM 463 OE2 GLU A 30 4.159 6.439 5.635 1.00 22.34 O ATOM 0 H GLU A 30 9.312 4.003 6.425 1.00 10.33 H new ATOM 0 HA GLU A 30 6.719 4.182 5.206 1.00 41.24 H new ATOM 0 HB2 GLU A 30 7.261 5.168 7.407 1.00 50.42 H new ATOM 0 HB3 GLU A 30 8.459 6.209 6.664 1.00 50.42 H new ATOM 0 HG2 GLU A 30 6.624 7.626 6.885 1.00 72.13 H new ATOM 0 HG3 GLU A 30 6.506 7.111 5.214 1.00 72.13 H new ATOM 470 N CYS A 31 9.189 6.037 4.006 1.00 34.14 N ATOM 471 CA CYS A 31 9.632 6.777 2.831 1.00 10.24 C ATOM 472 C CYS A 31 9.725 5.861 1.615 1.00 43.15 C ATOM 473 O CYS A 31 9.576 6.306 0.476 1.00 72.41 O ATOM 474 CB CYS A 31 10.990 7.431 3.097 1.00 73.32 C ATOM 475 SG CYS A 31 12.279 6.269 3.650 1.00 33.43 S ATOM 0 H CYS A 31 9.867 6.011 4.768 1.00 34.14 H new ATOM 0 HA CYS A 31 8.897 7.554 2.623 1.00 10.24 H new ATOM 0 HB2 CYS A 31 11.328 7.925 2.186 1.00 73.32 H new ATOM 0 HB3 CYS A 31 10.866 8.206 3.853 1.00 73.32 H new ATOM 480 N CYS A 32 9.973 4.580 1.863 1.00 21.44 N ATOM 481 CA CYS A 32 10.087 3.600 0.790 1.00 73.31 C ATOM 482 C CYS A 32 8.775 3.483 0.019 1.00 30.20 C ATOM 483 O CYS A 32 8.756 3.054 -1.135 1.00 74.13 O ATOM 484 CB CYS A 32 10.481 2.235 1.357 1.00 62.51 C ATOM 485 SG CYS A 32 12.279 1.948 1.424 1.00 41.45 S ATOM 0 H CYS A 32 10.099 4.196 2.799 1.00 21.44 H new ATOM 0 HA CYS A 32 10.863 3.938 0.104 1.00 73.31 H new ATOM 0 HB2 CYS A 32 10.071 2.139 2.362 1.00 62.51 H new ATOM 0 HB3 CYS A 32 10.022 1.455 0.750 1.00 62.51 H new ATOM 490 N THR A 33 7.679 3.868 0.665 1.00 33.43 N ATOM 491 CA THR A 33 6.363 3.806 0.042 1.00 33.43 C ATOM 492 C THR A 33 5.597 5.108 0.244 1.00 11.02 C ATOM 493 O THR A 33 4.372 5.143 0.131 1.00 34.32 O ATOM 494 CB THR A 33 5.528 2.640 0.606 1.00 5.04 C ATOM 495 OG1 THR A 33 5.096 2.946 1.937 1.00 55.25 O ATOM 496 CG2 THR A 33 6.336 1.351 0.615 1.00 60.14 C ATOM 0 H THR A 33 7.677 4.226 1.620 1.00 33.43 H new ATOM 0 HA THR A 33 6.526 3.645 -1.024 1.00 33.43 H new ATOM 0 HB THR A 33 4.658 2.501 -0.036 1.00 5.04 H new ATOM 0 HG1 THR A 33 4.565 2.201 2.288 1.00 55.25 H new ATOM 0 HG21 THR A 33 5.726 0.542 1.017 1.00 60.14 H new ATOM 0 HG22 THR A 33 6.640 1.105 -0.402 1.00 60.14 H new ATOM 0 HG23 THR A 33 7.222 1.481 1.237 1.00 60.14 H new ATOM 504 N SER A 34 6.327 6.178 0.543 1.00 54.12 N ATOM 505 CA SER A 34 5.715 7.483 0.763 1.00 11.35 C ATOM 506 C SER A 34 6.475 8.573 0.013 1.00 14.24 C ATOM 507 O SER A 34 7.558 8.987 0.427 1.00 71.00 O ATOM 508 CB SER A 34 5.679 7.807 2.258 1.00 2.13 C ATOM 509 OG SER A 34 4.851 6.894 2.958 1.00 5.32 O ATOM 0 H SER A 34 7.342 6.167 0.638 1.00 54.12 H new ATOM 0 HA SER A 34 4.695 7.448 0.381 1.00 11.35 H new ATOM 0 HB2 SER A 34 6.689 7.772 2.665 1.00 2.13 H new ATOM 0 HB3 SER A 34 5.311 8.822 2.404 1.00 2.13 H new ATOM 0 HG SER A 34 5.386 6.128 3.253 1.00 5.32 H new ATOM 515 N ASP A 35 5.899 9.033 -1.092 1.00 14.44 N ATOM 516 CA ASP A 35 6.520 10.076 -1.900 1.00 55.12 C ATOM 517 C ASP A 35 6.582 11.394 -1.134 1.00 34.43 C ATOM 518 O ASP A 35 7.513 12.180 -1.306 1.00 20.25 O ATOM 519 CB ASP A 35 5.746 10.267 -3.206 1.00 0.22 C ATOM 520 CG ASP A 35 6.482 11.155 -4.190 1.00 61.31 C ATOM 521 OD1 ASP A 35 6.594 12.369 -3.924 1.00 42.51 O ATOM 522 OD2 ASP A 35 6.945 10.635 -5.227 1.00 62.31 O ATOM 0 H ASP A 35 5.003 8.700 -1.449 1.00 14.44 H new ATOM 0 HA ASP A 35 7.538 9.764 -2.132 1.00 55.12 H new ATOM 0 HB2 ASP A 35 5.565 9.294 -3.664 1.00 0.22 H new ATOM 0 HB3 ASP A 35 4.771 10.702 -2.987 1.00 0.22 H new ATOM 527 N SER A 36 5.583 11.628 -0.288 1.00 40.24 N ATOM 528 CA SER A 36 5.521 12.853 0.501 1.00 64.21 C ATOM 529 C SER A 36 6.624 12.876 1.555 1.00 62.30 C ATOM 530 O SER A 36 7.395 13.832 1.645 1.00 53.22 O ATOM 531 CB SER A 36 4.154 12.982 1.174 1.00 12.43 C ATOM 532 OG SER A 36 4.044 14.210 1.873 1.00 53.30 O ATOM 0 H SER A 36 4.806 10.986 -0.132 1.00 40.24 H new ATOM 0 HA SER A 36 5.668 13.698 -0.172 1.00 64.21 H new ATOM 0 HB2 SER A 36 3.367 12.916 0.422 1.00 12.43 H new ATOM 0 HB3 SER A 36 4.005 12.152 1.865 1.00 12.43 H new ATOM 0 HG SER A 36 3.161 14.269 2.293 1.00 53.30 H new ATOM 538 N THR A 37 6.694 11.814 2.353 1.00 40.34 N ATOM 539 CA THR A 37 7.700 11.711 3.402 1.00 44.54 C ATOM 540 C THR A 37 9.105 11.879 2.834 1.00 3.11 C ATOM 541 O THR A 37 10.025 12.294 3.539 1.00 2.05 O ATOM 542 CB THR A 37 7.613 10.359 4.134 1.00 52.04 C ATOM 543 OG1 THR A 37 6.318 10.205 4.726 1.00 50.45 O ATOM 544 CG2 THR A 37 8.683 10.256 5.209 1.00 23.45 C ATOM 0 H THR A 37 6.065 11.013 2.292 1.00 40.34 H new ATOM 0 HA THR A 37 7.499 12.513 4.112 1.00 44.54 H new ATOM 0 HB THR A 37 7.776 9.565 3.405 1.00 52.04 H new ATOM 0 HG1 THR A 37 6.270 9.342 5.188 1.00 50.45 H new ATOM 0 HG21 THR A 37 8.602 9.293 5.712 1.00 23.45 H new ATOM 0 HG22 THR A 37 9.668 10.344 4.751 1.00 23.45 H new ATOM 0 HG23 THR A 37 8.547 11.057 5.935 1.00 23.45 H new ATOM 552 N PHE A 38 9.264 11.555 1.555 1.00 24.33 N ATOM 553 CA PHE A 38 10.558 11.669 0.893 1.00 44.42 C ATOM 554 C PHE A 38 10.958 13.133 0.730 1.00 23.11 C ATOM 555 O PHE A 38 12.141 13.473 0.760 1.00 64.55 O ATOM 556 CB PHE A 38 10.517 10.985 -0.475 1.00 43.11 C ATOM 557 CG PHE A 38 11.876 10.634 -1.011 1.00 32.33 C ATOM 558 CD1 PHE A 38 12.644 9.655 -0.400 1.00 51.34 C ATOM 559 CD2 PHE A 38 12.385 11.282 -2.124 1.00 50.33 C ATOM 560 CE1 PHE A 38 13.894 9.329 -0.891 1.00 4.31 C ATOM 561 CE2 PHE A 38 13.634 10.960 -2.620 1.00 4.25 C ATOM 562 CZ PHE A 38 14.391 9.983 -2.001 1.00 54.44 C ATOM 0 H PHE A 38 8.513 11.211 0.957 1.00 24.33 H new ATOM 0 HA PHE A 38 11.302 11.174 1.517 1.00 44.42 H new ATOM 0 HB2 PHE A 38 9.919 10.077 -0.400 1.00 43.11 H new ATOM 0 HB3 PHE A 38 10.013 11.641 -1.185 1.00 43.11 H new ATOM 0 HD1 PHE A 38 12.261 9.141 0.469 1.00 51.34 H new ATOM 0 HD2 PHE A 38 11.799 12.048 -2.610 1.00 50.33 H new ATOM 0 HE1 PHE A 38 14.482 8.563 -0.407 1.00 4.31 H new ATOM 0 HE2 PHE A 38 14.018 11.471 -3.490 1.00 4.25 H new ATOM 0 HZ PHE A 38 15.369 9.732 -2.385 1.00 54.44 H new ATOM 572 N LYS A 39 9.963 13.996 0.558 1.00 42.24 N ATOM 573 CA LYS A 39 10.208 15.424 0.391 1.00 63.25 C ATOM 574 C LYS A 39 11.068 15.965 1.528 1.00 23.12 C ATOM 575 O LYS A 39 12.109 16.581 1.295 1.00 33.33 O ATOM 576 CB LYS A 39 8.883 16.186 0.332 1.00 52.42 C ATOM 577 CG LYS A 39 8.082 15.918 -0.931 1.00 31.35 C ATOM 578 CD LYS A 39 6.850 16.804 -1.009 1.00 3.22 C ATOM 579 CE LYS A 39 7.223 18.253 -1.286 1.00 71.41 C ATOM 580 NZ LYS A 39 6.026 19.138 -1.312 1.00 73.15 N ATOM 0 H LYS A 39 8.978 13.731 0.531 1.00 42.24 H new ATOM 0 HA LYS A 39 10.745 15.568 -0.547 1.00 63.25 H new ATOM 0 HB2 LYS A 39 8.280 15.916 1.199 1.00 52.42 H new ATOM 0 HB3 LYS A 39 9.085 17.255 0.404 1.00 52.42 H new ATOM 0 HG2 LYS A 39 8.711 16.090 -1.805 1.00 31.35 H new ATOM 0 HG3 LYS A 39 7.780 14.871 -0.956 1.00 31.35 H new ATOM 0 HD2 LYS A 39 6.188 16.441 -1.795 1.00 3.22 H new ATOM 0 HD3 LYS A 39 6.296 16.742 -0.072 1.00 3.22 H new ATOM 0 HE2 LYS A 39 7.916 18.602 -0.521 1.00 71.41 H new ATOM 0 HE3 LYS A 39 7.744 18.318 -2.241 1.00 71.41 H new ATOM 0 HZ1 LYS A 39 6.322 20.116 -1.503 1.00 73.15 H new ATOM 0 HZ2 LYS A 39 5.376 18.820 -2.059 1.00 73.15 H new ATOM 0 HZ3 LYS A 39 5.543 19.096 -0.392 1.00 73.15 H new ATOM 594 N LYS A 40 10.628 15.730 2.760 1.00 42.23 N ATOM 595 CA LYS A 40 11.358 16.191 3.935 1.00 43.24 C ATOM 596 C LYS A 40 12.773 15.620 3.955 1.00 53.32 C ATOM 597 O LYS A 40 13.749 16.358 4.094 1.00 31.21 O ATOM 598 CB LYS A 40 10.617 15.790 5.212 1.00 74.35 C ATOM 599 CG LYS A 40 9.496 16.743 5.589 1.00 74.41 C ATOM 600 CD LYS A 40 8.243 16.483 4.769 1.00 61.22 C ATOM 601 CE LYS A 40 7.176 17.534 5.033 1.00 42.34 C ATOM 602 NZ LYS A 40 5.847 17.122 4.502 1.00 65.42 N ATOM 0 H LYS A 40 9.769 15.222 2.970 1.00 42.23 H new ATOM 0 HA LYS A 40 11.424 17.278 3.887 1.00 43.24 H new ATOM 0 HB2 LYS A 40 10.204 14.789 5.084 1.00 74.35 H new ATOM 0 HB3 LYS A 40 11.330 15.737 6.035 1.00 74.35 H new ATOM 0 HG2 LYS A 40 9.267 16.635 6.649 1.00 74.41 H new ATOM 0 HG3 LYS A 40 9.825 17.771 5.437 1.00 74.41 H new ATOM 0 HD2 LYS A 40 8.495 16.478 3.709 1.00 61.22 H new ATOM 0 HD3 LYS A 40 7.849 15.495 5.008 1.00 61.22 H new ATOM 0 HE2 LYS A 40 7.099 17.712 6.106 1.00 42.34 H new ATOM 0 HE3 LYS A 40 7.474 18.477 4.574 1.00 42.34 H new ATOM 0 HZ1 LYS A 40 5.148 17.865 4.702 1.00 65.42 H new ATOM 0 HZ2 LYS A 40 5.914 16.977 3.474 1.00 65.42 H new ATOM 0 HZ3 LYS A 40 5.550 16.236 4.958 1.00 65.42 H new ATOM 616 N CYS A 41 12.876 14.303 3.814 1.00 42.14 N ATOM 617 CA CYS A 41 14.171 13.633 3.814 1.00 31.25 C ATOM 618 C CYS A 41 15.095 14.233 2.759 1.00 51.03 C ATOM 619 O CYS A 41 16.287 14.423 2.999 1.00 32.22 O ATOM 620 CB CYS A 41 13.993 12.135 3.560 1.00 22.42 C ATOM 621 SG CYS A 41 15.553 11.239 3.274 1.00 24.24 S ATOM 0 H CYS A 41 12.078 13.678 3.698 1.00 42.14 H new ATOM 0 HA CYS A 41 14.627 13.777 4.794 1.00 31.25 H new ATOM 0 HB2 CYS A 41 13.483 11.691 4.414 1.00 22.42 H new ATOM 0 HB3 CYS A 41 13.344 11.999 2.695 1.00 22.42 H new ATOM 626 N GLN A 42 14.535 14.529 1.590 1.00 3.21 N ATOM 627 CA GLN A 42 15.309 15.107 0.498 1.00 41.42 C ATOM 628 C GLN A 42 15.981 16.405 0.934 1.00 25.12 C ATOM 629 O GLN A 42 17.106 16.700 0.528 1.00 32.25 O ATOM 630 CB GLN A 42 14.409 15.367 -0.711 1.00 50.13 C ATOM 631 CG GLN A 42 14.208 14.146 -1.594 1.00 30.33 C ATOM 632 CD GLN A 42 13.675 14.500 -2.968 1.00 71.10 C ATOM 633 OE1 GLN A 42 14.438 14.825 -3.878 1.00 24.21 O ATOM 634 NE2 GLN A 42 12.358 14.439 -3.126 1.00 71.23 N ATOM 0 H GLN A 42 13.549 14.378 1.375 1.00 3.21 H new ATOM 0 HA GLN A 42 16.084 14.394 0.219 1.00 41.42 H new ATOM 0 HB2 GLN A 42 13.437 15.716 -0.362 1.00 50.13 H new ATOM 0 HB3 GLN A 42 14.840 16.170 -1.309 1.00 50.13 H new ATOM 0 HG2 GLN A 42 15.157 13.620 -1.701 1.00 30.33 H new ATOM 0 HG3 GLN A 42 13.516 13.460 -1.106 1.00 30.33 H new ATOM 0 HE21 GLN A 42 11.763 14.165 -2.344 1.00 71.23 H new ATOM 0 HE22 GLN A 42 11.942 14.666 -4.029 1.00 71.23 H new ATOM 643 N ASP A 43 15.286 17.176 1.762 1.00 11.24 N ATOM 644 CA ASP A 43 15.816 18.442 2.255 1.00 51.54 C ATOM 645 C ASP A 43 16.949 18.208 3.248 1.00 22.44 C ATOM 646 O ASP A 43 17.974 18.890 3.211 1.00 52.23 O ATOM 647 CB ASP A 43 14.706 19.263 2.913 1.00 54.12 C ATOM 648 CG ASP A 43 15.071 20.729 3.047 1.00 74.54 C ATOM 649 OD1 ASP A 43 15.034 21.445 2.024 1.00 3.22 O ATOM 650 OD2 ASP A 43 15.392 21.159 4.174 1.00 73.12 O ATOM 0 H ASP A 43 14.354 16.947 2.106 1.00 11.24 H new ATOM 0 HA ASP A 43 16.212 18.997 1.404 1.00 51.54 H new ATOM 0 HB2 ASP A 43 13.793 19.171 2.325 1.00 54.12 H new ATOM 0 HB3 ASP A 43 14.492 18.853 3.900 1.00 54.12 H new ATOM 655 N LEU A 44 16.758 17.239 4.137 1.00 2.14 N ATOM 656 CA LEU A 44 17.764 16.914 5.143 1.00 40.31 C ATOM 657 C LEU A 44 19.111 16.619 4.490 1.00 33.44 C ATOM 658 O LEU A 44 20.133 17.196 4.862 1.00 1.14 O ATOM 659 CB LEU A 44 17.313 15.712 5.975 1.00 54.54 C ATOM 660 CG LEU A 44 15.922 15.814 6.601 1.00 15.32 C ATOM 661 CD1 LEU A 44 15.649 14.614 7.495 1.00 43.14 C ATOM 662 CD2 LEU A 44 15.785 17.109 7.388 1.00 13.44 C ATOM 0 H LEU A 44 15.916 16.665 4.182 1.00 2.14 H new ATOM 0 HA LEU A 44 17.880 17.778 5.798 1.00 40.31 H new ATOM 0 HB2 LEU A 44 17.340 14.826 5.341 1.00 54.54 H new ATOM 0 HB3 LEU A 44 18.038 15.555 6.773 1.00 54.54 H new ATOM 0 HG LEU A 44 15.184 15.819 5.799 1.00 15.32 H new ATOM 0 HD11 LEU A 44 14.654 14.704 7.932 1.00 43.14 H new ATOM 0 HD12 LEU A 44 15.704 13.700 6.904 1.00 43.14 H new ATOM 0 HD13 LEU A 44 16.393 14.577 8.291 1.00 43.14 H new ATOM 0 HD21 LEU A 44 14.789 17.165 7.827 1.00 13.44 H new ATOM 0 HD22 LEU A 44 16.532 17.134 8.181 1.00 13.44 H new ATOM 0 HD23 LEU A 44 15.936 17.958 6.721 1.00 13.44 H new ATOM 674 N LEU A 45 19.104 15.718 3.514 1.00 30.43 N ATOM 675 CA LEU A 45 20.325 15.346 2.807 1.00 11.43 C ATOM 676 C LEU A 45 20.788 16.475 1.891 1.00 22.24 C ATOM 677 O LEU A 45 21.975 16.591 1.583 1.00 32.03 O ATOM 678 CB LEU A 45 20.098 14.073 1.991 1.00 20.55 C ATOM 679 CG LEU A 45 19.551 12.870 2.762 1.00 4.32 C ATOM 680 CD1 LEU A 45 18.982 11.836 1.804 1.00 65.42 C ATOM 681 CD2 LEU A 45 20.639 12.255 3.631 1.00 75.41 C ATOM 0 H LEU A 45 18.267 15.231 3.194 1.00 30.43 H new ATOM 0 HA LEU A 45 21.103 15.161 3.548 1.00 11.43 H new ATOM 0 HB2 LEU A 45 19.408 14.304 1.180 1.00 20.55 H new ATOM 0 HB3 LEU A 45 21.044 13.786 1.532 1.00 20.55 H new ATOM 0 HG LEU A 45 18.746 13.214 3.412 1.00 4.32 H new ATOM 0 HD11 LEU A 45 18.598 10.988 2.370 1.00 65.42 H new ATOM 0 HD12 LEU A 45 18.173 12.282 1.225 1.00 65.42 H new ATOM 0 HD13 LEU A 45 19.767 11.495 1.128 1.00 65.42 H new ATOM 0 HD21 LEU A 45 20.233 11.401 4.172 1.00 75.41 H new ATOM 0 HD22 LEU A 45 21.465 11.926 3.001 1.00 75.41 H new ATOM 0 HD23 LEU A 45 20.999 12.998 4.343 1.00 75.41 H new ATOM 693 N HIS A 46 19.844 17.306 1.461 1.00 63.34 N ATOM 694 CA HIS A 46 20.156 18.427 0.582 1.00 42.41 C ATOM 695 C HIS A 46 20.674 19.618 1.383 1.00 23.25 C ATOM 696 O HIS A 46 21.603 20.306 0.960 1.00 42.32 O ATOM 697 CB HIS A 46 18.919 18.836 -0.218 1.00 35.15 C ATOM 698 CG HIS A 46 19.170 19.954 -1.182 1.00 24.30 C ATOM 699 ND1 HIS A 46 19.225 21.278 -0.802 1.00 25.15 N ATOM 700 CD2 HIS A 46 19.384 19.939 -2.518 1.00 64.54 C ATOM 701 CE1 HIS A 46 19.461 22.029 -1.862 1.00 53.14 C ATOM 702 NE2 HIS A 46 19.562 21.241 -2.917 1.00 72.42 N ATOM 0 H HIS A 46 18.857 17.224 1.707 1.00 63.34 H new ATOM 0 HA HIS A 46 20.937 18.108 -0.108 1.00 42.41 H new ATOM 0 HB2 HIS A 46 18.549 17.970 -0.767 1.00 35.15 H new ATOM 0 HB3 HIS A 46 18.132 19.134 0.474 1.00 35.15 H new ATOM 0 HD2 HIS A 46 19.410 19.066 -3.153 1.00 64.54 H new ATOM 0 HE1 HIS A 46 19.555 23.105 -1.866 1.00 53.14 H new ATOM 0 HE2 HIS A 46 19.743 21.549 -3.872 1.00 72.42 H new TER 710 HIS A 46