USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 SER N :NH3+ -138:sc= 0.0667 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.044 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= -0.264 USER MOD Single : A 5 GLN : amide:sc= -0.703 K(o=-0.7,f=-3.2!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -38:sc= 0.589 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 83:sc= 1.26 USER MOD Single : A 14 ASN : amide:sc= -0.0761 X(o=-0.076,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0413 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0711 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.561 -2.164 -3.244 1.00 52.14 N ATOM 2 CA SER A 1 2.775 -1.621 -3.843 1.00 21.22 C ATOM 3 C SER A 1 3.632 -0.920 -2.793 1.00 34.33 C ATOM 4 O SER A 1 3.121 -0.181 -1.951 1.00 60.41 O ATOM 5 CB SER A 1 2.421 -0.643 -4.965 1.00 22.23 C ATOM 6 OG SER A 1 1.443 0.289 -4.540 1.00 44.41 O ATOM 0 H1 SER A 1 1.377 -3.112 -3.630 1.00 52.14 H new ATOM 0 H2 SER A 1 1.681 -2.227 -2.213 1.00 52.14 H new ATOM 0 H3 SER A 1 0.758 -1.540 -3.461 1.00 52.14 H new ATOM 0 HA SER A 1 3.348 -2.450 -4.260 1.00 21.22 H new ATOM 0 HB2 SER A 1 3.318 -0.113 -5.286 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.051 -1.195 -5.829 1.00 22.23 H new ATOM 0 HG SER A 1 1.236 0.904 -5.275 1.00 44.41 H new ATOM 11 N LYS A 2 4.937 -1.157 -2.850 1.00 31.11 N ATOM 12 CA LYS A 2 5.868 -0.549 -1.907 1.00 70.10 C ATOM 13 C LYS A 2 6.573 0.649 -2.534 1.00 30.42 C ATOM 14 O LYS A 2 7.704 0.976 -2.173 1.00 42.54 O ATOM 15 CB LYS A 2 6.902 -1.578 -1.445 1.00 5.55 C ATOM 16 CG LYS A 2 6.289 -2.811 -0.803 1.00 12.52 C ATOM 17 CD LYS A 2 7.174 -4.032 -0.985 1.00 43.22 C ATOM 18 CE LYS A 2 6.357 -5.316 -0.988 1.00 2.30 C ATOM 19 NZ LYS A 2 7.201 -6.509 -1.278 1.00 71.42 N1+ ATOM 0 H LYS A 2 5.375 -1.767 -3.540 1.00 31.11 H new ATOM 0 HA LYS A 2 5.298 -0.202 -1.045 1.00 70.10 H new ATOM 0 HB2 LYS A 2 7.504 -1.885 -2.300 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.579 -1.106 -0.732 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.132 -2.629 0.260 1.00 12.52 H new ATOM 0 HG3 LYS A 2 5.309 -3.002 -1.241 1.00 12.52 H new ATOM 0 HD2 LYS A 2 7.725 -3.947 -1.922 1.00 43.22 H new ATOM 0 HD3 LYS A 2 7.912 -4.071 -0.184 1.00 43.22 H new ATOM 0 HE2 LYS A 2 5.872 -5.441 -0.020 1.00 2.30 H new ATOM 0 HE3 LYS A 2 5.565 -5.241 -1.733 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 6.608 -7.364 -1.271 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 7.644 -6.402 -2.213 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 7.941 -6.595 -0.552 1.00 71.42 H new ATOM 33 N CYS A 3 5.898 1.302 -3.474 1.00 42.35 N ATOM 34 CA CYS A 3 6.459 2.465 -4.151 1.00 12.42 C ATOM 35 C CYS A 3 6.471 3.679 -3.227 1.00 71.24 C ATOM 36 O CYS A 3 7.534 4.161 -2.833 1.00 3.34 O ATOM 37 CB CYS A 3 5.657 2.782 -5.416 1.00 72.13 C ATOM 38 SG CYS A 3 5.386 1.345 -6.504 1.00 70.53 S ATOM 0 H CYS A 3 4.961 1.045 -3.784 1.00 42.35 H new ATOM 0 HA CYS A 3 7.487 2.231 -4.429 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.690 3.193 -5.127 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.177 3.557 -5.979 1.00 72.13 H new ATOM 0 HG CYS A 3 4.698 1.712 -7.544 1.00 70.53 H new ATOM 43 N ARG A 4 5.284 4.167 -2.884 1.00 14.21 N ATOM 44 CA ARG A 4 5.159 5.324 -2.007 1.00 1.45 C ATOM 45 C ARG A 4 5.962 5.126 -0.725 1.00 13.00 C ATOM 46 O ARG A 4 6.784 5.964 -0.360 1.00 73.41 O ATOM 47 CB ARG A 4 3.688 5.576 -1.666 1.00 34.42 C ATOM 48 CG ARG A 4 3.468 6.784 -0.769 1.00 51.42 C ATOM 49 CD ARG A 4 3.716 8.084 -1.515 1.00 20.23 C ATOM 50 NE ARG A 4 4.168 9.149 -0.624 1.00 30.40 N ATOM 51 CZ ARG A 4 4.083 10.441 -0.920 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.565 10.827 -2.078 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 4.516 11.351 -0.056 1.00 2.41 N ATOM 0 H ARG A 4 4.395 3.779 -3.200 1.00 14.21 H new ATOM 0 HA ARG A 4 5.557 6.191 -2.534 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.128 5.714 -2.591 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.281 4.692 -1.176 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.448 6.772 -0.385 1.00 51.42 H new ATOM 0 HG3 ARG A 4 4.133 6.725 0.092 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.463 7.919 -2.291 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.799 8.395 -2.016 1.00 20.23 H new ATOM 0 HE ARG A 4 4.571 8.886 0.275 1.00 30.40 H new ATOM 0 HH11 ARG A 4 3.230 10.131 -2.744 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.501 11.820 -2.302 1.00 75.14 H new ATOM 0 HH21 ARG A 4 4.914 11.058 0.836 1.00 2.41 H new ATOM 0 HH22 ARG A 4 4.450 12.343 -0.284 1.00 2.41 H new ATOM 67 N GLN A 5 5.715 4.009 -0.047 1.00 40.52 N ATOM 68 CA GLN A 5 6.415 3.700 1.195 1.00 31.05 C ATOM 69 C GLN A 5 7.925 3.803 1.010 1.00 52.32 C ATOM 70 O GLN A 5 8.630 4.341 1.864 1.00 60.25 O ATOM 71 CB GLN A 5 6.042 2.299 1.680 1.00 51.44 C ATOM 72 CG GLN A 5 6.158 2.124 3.186 1.00 40.23 C ATOM 73 CD GLN A 5 7.596 2.116 3.664 1.00 14.04 C ATOM 74 OE1 GLN A 5 8.385 1.251 3.282 1.00 64.00 O ATOM 75 NE2 GLN A 5 7.947 3.083 4.504 1.00 62.24 N ATOM 0 H GLN A 5 5.037 3.304 -0.336 1.00 40.52 H new ATOM 0 HA GLN A 5 6.110 4.429 1.945 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.019 2.079 1.375 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.686 1.570 1.187 1.00 51.44 H new ATOM 0 HG2 GLN A 5 5.618 2.929 3.684 1.00 40.23 H new ATOM 0 HG3 GLN A 5 5.677 1.190 3.477 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.261 3.780 4.795 1.00 62.24 H new ATOM 0 HE22 GLN A 5 8.902 3.129 4.858 1.00 62.24 H new ATOM 84 N TRP A 6 8.414 3.285 -0.111 1.00 74.22 N ATOM 85 CA TRP A 6 9.842 3.318 -0.409 1.00 54.14 C ATOM 86 C TRP A 6 10.334 4.754 -0.556 1.00 12.45 C ATOM 87 O TRP A 6 11.306 5.153 0.084 1.00 70.12 O ATOM 88 CB TRP A 6 10.135 2.532 -1.687 1.00 11.32 C ATOM 89 CG TRP A 6 11.554 2.664 -2.154 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.683 2.461 -1.412 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.994 3.030 -3.466 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.798 2.680 -2.184 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.402 3.028 -3.448 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.335 3.357 -4.654 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.161 3.342 -4.573 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.090 3.668 -5.769 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.490 3.659 -5.723 1.00 23.32 C ATOM 0 H TRP A 6 7.844 2.837 -0.828 1.00 74.22 H new ATOM 0 HA TRP A 6 10.373 2.855 0.423 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.913 1.479 -1.516 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.467 2.875 -2.477 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.697 2.171 -0.372 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.764 2.597 -1.867 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.256 3.367 -4.700 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.240 3.336 -4.539 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.592 3.923 -6.693 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.051 3.907 -6.612 1.00 23.32 H new ATOM 108 N GLN A 7 9.656 5.523 -1.402 1.00 64.21 N ATOM 109 CA GLN A 7 10.027 6.915 -1.632 1.00 32.52 C ATOM 110 C GLN A 7 10.148 7.671 -0.313 1.00 14.01 C ATOM 111 O GLN A 7 11.133 8.369 -0.076 1.00 2.53 O ATOM 112 CB GLN A 7 8.995 7.597 -2.532 1.00 54.23 C ATOM 113 CG GLN A 7 8.772 6.880 -3.855 1.00 32.52 C ATOM 114 CD GLN A 7 8.534 7.838 -5.004 1.00 62.20 C ATOM 115 OE1 GLN A 7 7.410 8.290 -5.229 1.00 22.11 O ATOM 116 NE2 GLN A 7 9.593 8.155 -5.741 1.00 55.02 N ATOM 0 H GLN A 7 8.848 5.207 -1.939 1.00 64.21 H new ATOM 0 HA GLN A 7 10.998 6.929 -2.128 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.046 7.661 -1.999 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.318 8.619 -2.732 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.640 6.259 -4.078 1.00 32.52 H new ATOM 0 HG3 GLN A 7 7.917 6.211 -3.762 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.506 7.758 -5.520 1.00 55.02 H new ATOM 0 HE22 GLN A 7 9.493 8.796 -6.528 1.00 55.02 H new ATOM 125 N SER A 8 9.140 7.527 0.541 1.00 14.14 N ATOM 126 CA SER A 8 9.132 8.200 1.835 1.00 61.41 C ATOM 127 C SER A 8 10.200 7.619 2.756 1.00 40.42 C ATOM 128 O SER A 8 10.847 8.345 3.512 1.00 20.21 O ATOM 129 CB SER A 8 7.754 8.076 2.488 1.00 43.41 C ATOM 130 OG SER A 8 7.526 6.756 2.950 1.00 72.05 O ATOM 0 H SER A 8 8.318 6.950 0.360 1.00 14.14 H new ATOM 0 HA SER A 8 9.355 9.254 1.671 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.679 8.774 3.321 1.00 43.41 H new ATOM 0 HB3 SER A 8 6.982 8.352 1.770 1.00 43.41 H new ATOM 0 HG SER A 8 7.907 6.116 2.313 1.00 72.05 H new ATOM 136 N LYS A 9 10.378 6.304 2.689 1.00 43.50 N ATOM 137 CA LYS A 9 11.367 5.623 3.515 1.00 3.15 C ATOM 138 C LYS A 9 12.768 6.161 3.242 1.00 35.40 C ATOM 139 O LYS A 9 13.591 6.265 4.152 1.00 42.33 O ATOM 140 CB LYS A 9 11.329 4.115 3.253 1.00 44.12 C ATOM 141 CG LYS A 9 12.192 3.310 4.210 1.00 60.21 C ATOM 142 CD LYS A 9 11.594 1.938 4.480 1.00 44.23 C ATOM 143 CE LYS A 9 11.937 1.447 5.878 1.00 21.23 C ATOM 144 NZ LYS A 9 11.394 0.084 6.134 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.850 5.689 2.071 1.00 43.50 H new ATOM 0 HA LYS A 9 11.122 5.811 4.560 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.298 3.768 3.326 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.658 3.924 2.232 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.192 3.196 3.792 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.299 3.853 5.149 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.511 1.983 4.364 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.965 1.227 3.742 1.00 44.23 H new ATOM 0 HE2 LYS A 9 13.020 1.437 6.004 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.537 2.142 6.616 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.648 -0.216 7.097 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.359 0.099 6.038 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 11.795 -0.584 5.446 1.00 24.15 H new ATOM 158 N ILE A 10 13.031 6.503 1.985 1.00 72.33 N ATOM 159 CA ILE A 10 14.331 7.033 1.594 1.00 13.12 C ATOM 160 C ILE A 10 14.571 8.409 2.207 1.00 11.41 C ATOM 161 O ILE A 10 15.583 8.636 2.871 1.00 14.01 O ATOM 162 CB ILE A 10 14.460 7.136 0.063 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.272 5.761 -0.581 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.811 7.725 -0.316 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.428 5.792 -1.836 1.00 61.55 C ATOM 0 H ILE A 10 12.361 6.422 1.220 1.00 72.33 H new ATOM 0 HA ILE A 10 15.081 6.336 1.967 1.00 13.12 H new ATOM 0 HB ILE A 10 13.679 7.799 -0.309 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.250 5.344 -0.821 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.808 5.090 0.142 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.887 7.792 -1.401 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.908 8.721 0.116 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.607 7.085 0.065 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.337 4.783 -2.238 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.437 6.179 -1.599 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.901 6.437 -2.577 1.00 61.55 H new ATOM 177 N ARG A 11 13.633 9.322 1.982 1.00 0.13 N ATOM 178 CA ARG A 11 13.741 10.677 2.512 1.00 65.51 C ATOM 179 C ARG A 11 13.908 10.654 4.029 1.00 41.44 C ATOM 180 O ARG A 11 14.477 11.575 4.614 1.00 72.44 O ATOM 181 CB ARG A 11 12.505 11.495 2.136 1.00 15.04 C ATOM 182 CG ARG A 11 12.525 12.007 0.705 1.00 21.32 C ATOM 183 CD ARG A 11 11.211 12.679 0.335 1.00 52.43 C ATOM 184 NE ARG A 11 10.813 13.681 1.319 1.00 75.41 N ATOM 185 CZ ARG A 11 9.643 14.311 1.295 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.762 14.042 0.342 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.353 15.211 2.225 1.00 20.32 N ATOM 0 H ARG A 11 12.789 9.149 1.436 1.00 0.13 H new ATOM 0 HA ARG A 11 14.623 11.144 2.073 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.616 10.881 2.281 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.421 12.343 2.815 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.344 12.715 0.582 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.716 11.178 0.023 1.00 21.32 H new ATOM 0 HD2 ARG A 11 11.308 13.150 -0.643 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.429 11.924 0.250 1.00 52.43 H new ATOM 0 HE ARG A 11 11.469 13.910 2.066 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.981 13.350 -0.375 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.865 14.527 0.325 1.00 23.24 H new ATOM 0 HH21 ARG A 11 10.028 15.421 2.960 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.455 15.694 2.205 1.00 20.32 H new ATOM 201 N ARG A 12 13.407 9.596 4.659 1.00 51.21 N ATOM 202 CA ARG A 12 13.499 9.455 6.106 1.00 65.20 C ATOM 203 C ARG A 12 14.827 8.820 6.508 1.00 74.11 C ATOM 204 O ARG A 12 15.422 9.185 7.522 1.00 62.24 O ATOM 205 CB ARG A 12 12.338 8.609 6.632 1.00 65.24 C ATOM 206 CG ARG A 12 11.966 8.914 8.074 1.00 33.21 C ATOM 207 CD ARG A 12 10.472 8.759 8.309 1.00 44.21 C ATOM 208 NE ARG A 12 9.989 7.438 7.912 1.00 72.10 N ATOM 209 CZ ARG A 12 8.807 6.950 8.268 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.988 7.671 9.022 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.439 5.739 7.867 1.00 3.22 N ATOM 0 H ARG A 12 12.933 8.824 4.189 1.00 51.21 H new ATOM 0 HA ARG A 12 13.444 10.451 6.547 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.466 8.771 5.999 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.601 7.555 6.549 1.00 65.24 H new ATOM 0 HG2 ARG A 12 12.511 8.246 8.741 1.00 33.21 H new ATOM 0 HG3 ARG A 12 12.271 9.931 8.322 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.252 8.923 9.364 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.936 9.525 7.748 1.00 44.21 H new ATOM 0 HE ARG A 12 10.594 6.859 7.329 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.266 8.603 9.330 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.080 7.294 9.294 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.065 5.183 7.285 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.530 5.365 8.141 1.00 3.22 H new ATOM 225 N THR A 13 15.288 7.866 5.704 1.00 63.21 N ATOM 226 CA THR A 13 16.545 7.179 5.975 1.00 61.45 C ATOM 227 C THR A 13 17.738 8.075 5.668 1.00 65.10 C ATOM 228 O THR A 13 18.819 7.898 6.229 1.00 25.05 O ATOM 229 CB THR A 13 16.665 5.883 5.153 1.00 32.44 C ATOM 230 OG1 THR A 13 15.578 5.003 5.462 1.00 33.43 O ATOM 231 CG2 THR A 13 17.986 5.184 5.435 1.00 72.25 C ATOM 0 H THR A 13 14.809 7.552 4.860 1.00 63.21 H new ATOM 0 HA THR A 13 16.546 6.929 7.036 1.00 61.45 H new ATOM 0 HB THR A 13 16.629 6.145 4.096 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.793 5.254 4.932 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.048 4.271 4.843 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.811 5.845 5.170 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.047 4.934 6.494 1.00 72.25 H new ATOM 239 N ASN A 14 17.536 9.038 4.775 1.00 35.44 N ATOM 240 CA ASN A 14 18.597 9.963 4.393 1.00 14.12 C ATOM 241 C ASN A 14 19.225 10.608 5.625 1.00 52.42 C ATOM 242 O ASN A 14 20.419 10.467 5.891 1.00 32.11 O ATOM 243 CB ASN A 14 18.049 11.044 3.461 1.00 55.34 C ATOM 244 CG ASN A 14 18.428 10.805 2.012 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.849 11.724 1.309 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.281 9.566 1.559 1.00 63.12 N ATOM 0 H ASN A 14 16.647 9.198 4.302 1.00 35.44 H new ATOM 0 HA ASN A 14 19.367 9.397 3.868 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.963 11.079 3.549 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.426 12.017 3.776 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.521 9.345 0.593 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.928 8.835 2.177 1.00 63.12 H new ATOM 253 N PRO A 15 18.402 11.334 6.396 1.00 51.30 N ATOM 254 CA PRO A 15 18.854 12.015 7.614 1.00 5.31 C ATOM 255 C PRO A 15 19.198 11.037 8.732 1.00 2.14 C ATOM 256 O PRO A 15 20.247 11.150 9.367 1.00 5.33 O ATOM 257 CB PRO A 15 17.651 12.875 8.006 1.00 53.03 C ATOM 258 CG PRO A 15 16.476 12.176 7.414 1.00 61.31 C ATOM 259 CD PRO A 15 16.968 11.546 6.140 1.00 34.45 C ATOM 0 HA PRO A 15 19.767 12.586 7.447 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.559 12.956 9.089 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.746 13.889 7.617 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.086 11.422 8.097 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.665 12.876 7.215 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.454 10.608 5.931 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.805 12.197 5.281 1.00 34.45 H new ATOM 267 N ILE A 16 18.310 10.078 8.966 1.00 42.30 N ATOM 268 CA ILE A 16 18.520 9.080 10.006 1.00 23.32 C ATOM 269 C ILE A 16 19.843 8.348 9.806 1.00 15.05 C ATOM 270 O ILE A 16 20.429 7.829 10.757 1.00 12.43 O ATOM 271 CB ILE A 16 17.377 8.048 10.038 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.044 8.742 10.323 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.657 6.979 11.082 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.838 7.874 10.040 1.00 3.11 C ATOM 0 H ILE A 16 17.437 9.971 8.449 1.00 42.30 H new ATOM 0 HA ILE A 16 18.542 9.615 10.955 1.00 23.32 H new ATOM 0 HB ILE A 16 17.314 7.566 9.062 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.021 9.052 11.368 1.00 44.24 H new ATOM 0 HG13 ILE A 16 15.979 9.648 9.720 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.840 6.257 11.092 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.589 6.469 10.839 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.743 7.443 12.064 1.00 75.41 H new ATOM 0 HD11 ILE A 16 13.928 8.431 10.265 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.836 7.585 8.989 1.00 3.11 H new ATOM 0 HD13 ILE A 16 14.879 6.980 10.662 1.00 3.11 H new ATOM 286 N PHE A 17 20.312 8.313 8.563 1.00 22.53 N ATOM 287 CA PHE A 17 21.566 7.645 8.237 1.00 75.03 C ATOM 288 C PHE A 17 22.701 8.657 8.104 1.00 21.31 C ATOM 289 O PHE A 17 23.870 8.326 8.303 1.00 54.01 O ATOM 290 CB PHE A 17 21.423 6.849 6.939 1.00 72.10 C ATOM 291 CG PHE A 17 22.699 6.195 6.492 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.374 6.654 5.373 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.224 5.120 7.193 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.550 6.055 4.961 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.399 4.517 6.785 1.00 63.24 C ATOM 296 CZ PHE A 17 25.061 4.984 5.667 1.00 42.30 C ATOM 0 H PHE A 17 19.842 8.740 7.765 1.00 22.53 H new ATOM 0 HA PHE A 17 21.806 6.959 9.050 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.660 6.083 7.075 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.070 7.515 6.151 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.977 7.490 4.816 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.709 4.750 8.067 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.068 6.424 4.088 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.799 3.681 7.340 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.978 4.512 5.345 1.00 42.30 H new ATOM 306 N CYS A 18 22.348 9.892 7.764 1.00 34.24 N ATOM 307 CA CYS A 18 23.335 10.953 7.602 1.00 25.42 C ATOM 308 C CYS A 18 23.802 11.473 8.958 1.00 32.04 C ATOM 309 O CYS A 18 24.919 11.975 9.091 1.00 21.51 O ATOM 310 CB CYS A 18 22.748 12.101 6.779 1.00 50.24 C ATOM 311 SG CYS A 18 23.012 11.939 4.983 1.00 40.21 S ATOM 0 H CYS A 18 21.385 10.183 7.595 1.00 34.24 H new ATOM 0 HA CYS A 18 24.195 10.539 7.076 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.677 12.163 6.974 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.189 13.039 7.117 1.00 50.24 H new ATOM 0 HG CYS A 18 22.050 11.234 4.465 1.00 40.21 H new ATOM 316 N ILE A 19 22.941 11.347 9.963 1.00 64.22 N ATOM 317 CA ILE A 19 23.267 11.802 11.309 1.00 51.21 C ATOM 318 C ILE A 19 22.608 10.918 12.362 1.00 51.32 C ATOM 319 O ILE A 19 21.445 10.537 12.229 1.00 31.33 O ATOM 320 CB ILE A 19 22.826 13.261 11.531 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.354 13.436 11.152 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.703 14.208 10.726 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.777 14.770 11.572 1.00 63.11 C ATOM 0 H ILE A 19 22.013 10.934 9.870 1.00 64.22 H new ATOM 0 HA ILE A 19 24.350 11.738 11.411 1.00 51.21 H new ATOM 0 HB ILE A 19 22.940 13.502 12.588 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.250 13.328 10.072 1.00 53.54 H new ATOM 0 HG13 ILE A 19 20.772 12.637 11.610 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.379 15.235 10.893 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.741 14.099 11.041 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.619 13.969 9.666 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.731 14.825 11.271 1.00 63.11 H new ATOM 0 HD12 ILE A 19 20.849 14.873 12.655 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.335 15.575 11.093 1.00 63.11 H new ATOM 335 N ARG A 20 23.359 10.596 13.410 1.00 11.22 N ATOM 336 CA ARG A 20 22.849 9.757 14.488 1.00 55.53 C ATOM 337 C ARG A 20 22.470 10.601 15.701 1.00 10.22 C ATOM 338 O ARG A 20 21.607 10.218 16.491 1.00 20.14 O ATOM 339 CB ARG A 20 23.892 8.711 14.886 1.00 20.13 C ATOM 340 CG ARG A 20 23.794 7.420 14.090 1.00 32.34 C ATOM 341 CD ARG A 20 24.520 6.279 14.788 1.00 41.03 C ATOM 342 NE ARG A 20 25.939 6.567 14.974 1.00 21.41 N ATOM 343 CZ ARG A 20 26.837 6.507 13.996 1.00 1.50 C ATOM 344 NH1 ARG A 20 26.462 6.171 12.769 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 28.110 6.782 14.245 1.00 63.03 N ATOM 0 H ARG A 20 24.323 10.904 13.536 1.00 11.22 H new ATOM 0 HA ARG A 20 21.955 9.249 14.127 1.00 55.53 H new ATOM 0 HB2 ARG A 20 24.888 9.135 14.754 1.00 20.13 H new ATOM 0 HB3 ARG A 20 23.780 8.484 15.946 1.00 20.13 H new ATOM 0 HG2 ARG A 20 22.746 7.155 13.952 1.00 32.34 H new ATOM 0 HG3 ARG A 20 24.219 7.570 13.097 1.00 32.34 H new ATOM 0 HD2 ARG A 20 24.057 6.094 15.757 1.00 41.03 H new ATOM 0 HD3 ARG A 20 24.409 5.366 14.202 1.00 41.03 H new ATOM 0 HE ARG A 20 26.259 6.829 15.906 1.00 21.41 H new ATOM 0 HH11 ARG A 20 25.483 5.958 12.575 1.00 1.51 H new ATOM 0 HH12 ARG A 20 27.152 6.125 12.019 1.00 1.51 H new ATOM 0 HH21 ARG A 20 28.401 7.040 15.188 1.00 63.03 H new ATOM 0 HH22 ARG A 20 28.798 6.736 13.494 1.00 63.03 H new ATOM 359 N ARG A 21 23.122 11.750 15.842 1.00 75.24 N ATOM 360 CA ARG A 21 22.854 12.647 16.961 1.00 13.12 C ATOM 361 C ARG A 21 21.372 13.000 17.032 1.00 52.31 C ATOM 362 O ARG A 21 20.844 13.289 18.106 1.00 44.34 O ATOM 363 CB ARG A 21 23.687 13.923 16.828 1.00 25.14 C ATOM 364 CG ARG A 21 25.111 13.778 17.339 1.00 22.02 C ATOM 365 CD ARG A 21 25.766 15.134 17.559 1.00 71.50 C ATOM 366 NE ARG A 21 27.191 15.012 17.851 1.00 41.24 N ATOM 367 CZ ARG A 21 28.110 14.744 16.930 1.00 13.43 C ATOM 368 NH1 ARG A 21 27.755 14.572 15.665 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 29.388 14.649 17.275 1.00 11.51 N ATOM 0 H ARG A 21 23.839 12.082 15.197 1.00 75.24 H new ATOM 0 HA ARG A 21 23.132 12.133 17.881 1.00 13.12 H new ATOM 0 HB2 ARG A 21 23.715 14.221 15.780 1.00 25.14 H new ATOM 0 HB3 ARG A 21 23.194 14.727 17.375 1.00 25.14 H new ATOM 0 HG2 ARG A 21 25.108 13.218 18.274 1.00 22.02 H new ATOM 0 HG3 ARG A 21 25.698 13.201 16.624 1.00 22.02 H new ATOM 0 HD2 ARG A 21 25.629 15.751 16.671 1.00 71.50 H new ATOM 0 HD3 ARG A 21 25.270 15.647 18.383 1.00 71.50 H new ATOM 0 HE ARG A 21 27.498 15.140 18.815 1.00 41.24 H new ATOM 0 HH11 ARG A 21 26.774 14.645 15.396 1.00 22.11 H new ATOM 0 HH12 ARG A 21 28.463 14.366 14.960 1.00 22.11 H new ATOM 0 HH21 ARG A 21 29.665 14.782 18.248 1.00 11.51 H new ATOM 0 HH22 ARG A 21 30.093 14.443 16.567 1.00 11.51 H new ATOM 383 N ALA A 22 20.706 12.973 15.882 1.00 41.44 N ATOM 384 CA ALA A 22 19.285 13.287 15.815 1.00 21.14 C ATOM 385 C ALA A 22 18.442 12.148 16.376 1.00 11.40 C ATOM 386 O ALA A 22 18.607 10.991 15.987 1.00 30.30 O ATOM 387 CB ALA A 22 18.878 13.589 14.380 1.00 11.14 C ATOM 0 H ALA A 22 21.129 12.737 14.984 1.00 41.44 H new ATOM 0 HA ALA A 22 19.106 14.171 16.427 1.00 21.14 H new ATOM 0 HB1 ALA A 22 17.814 13.822 14.345 1.00 11.14 H new ATOM 0 HB2 ALA A 22 19.448 14.442 14.012 1.00 11.14 H new ATOM 0 HB3 ALA A 22 19.080 12.720 13.754 1.00 11.14 H new ATOM 393 N SER A 23 17.541 12.480 17.294 1.00 72.02 N ATOM 394 CA SER A 23 16.675 11.482 17.913 1.00 40.12 C ATOM 395 C SER A 23 15.619 10.992 16.926 1.00 55.40 C ATOM 396 O SER A 23 15.323 11.640 15.923 1.00 42.23 O ATOM 397 CB SER A 23 15.998 12.064 19.155 1.00 41.50 C ATOM 398 OG SER A 23 15.791 13.458 19.018 1.00 32.43 O ATOM 0 H SER A 23 17.391 13.433 17.626 1.00 72.02 H new ATOM 0 HA SER A 23 17.292 10.634 18.208 1.00 40.12 H new ATOM 0 HB2 SER A 23 15.042 11.566 19.319 1.00 41.50 H new ATOM 0 HB3 SER A 23 16.614 11.869 20.033 1.00 41.50 H new ATOM 0 HG SER A 23 15.355 13.805 19.824 1.00 32.43 H new ATOM 404 N PRO A 24 15.037 9.820 17.218 1.00 40.42 N ATOM 405 CA PRO A 24 14.005 9.216 16.370 1.00 32.43 C ATOM 406 C PRO A 24 12.692 9.990 16.415 1.00 1.03 C ATOM 407 O PRO A 24 11.900 9.839 17.346 1.00 23.21 O ATOM 408 CB PRO A 24 13.823 7.820 16.973 1.00 64.13 C ATOM 409 CG PRO A 24 14.246 7.963 18.394 1.00 24.34 C ATOM 410 CD PRO A 24 15.341 8.994 18.398 1.00 55.11 C ATOM 0 HA PRO A 24 14.294 9.207 15.319 1.00 32.43 H new ATOM 0 HB2 PRO A 24 12.787 7.489 16.900 1.00 64.13 H new ATOM 0 HB3 PRO A 24 14.431 7.081 16.451 1.00 64.13 H new ATOM 0 HG2 PRO A 24 13.411 8.278 19.020 1.00 24.34 H new ATOM 0 HG3 PRO A 24 14.603 7.013 18.793 1.00 24.34 H new ATOM 0 HD2 PRO A 24 15.334 9.584 19.314 1.00 55.11 H new ATOM 0 HD3 PRO A 24 16.326 8.534 18.323 1.00 55.11 H new ATOM 418 N THR A 25 12.465 10.821 15.402 1.00 53.12 N ATOM 419 CA THR A 25 11.249 11.621 15.326 1.00 33.22 C ATOM 420 C THR A 25 10.702 11.655 13.904 1.00 53.25 C ATOM 421 O THR A 25 11.455 11.810 12.942 1.00 44.21 O ATOM 422 CB THR A 25 11.494 13.063 15.806 1.00 13.42 C ATOM 423 OG1 THR A 25 10.281 13.819 15.723 1.00 40.31 O ATOM 424 CG2 THR A 25 12.573 13.735 14.970 1.00 12.12 C ATOM 0 H THR A 25 13.108 10.957 14.622 1.00 53.12 H new ATOM 0 HA THR A 25 10.518 11.148 15.982 1.00 33.22 H new ATOM 0 HB THR A 25 11.829 13.026 16.843 1.00 13.42 H new ATOM 0 HG1 THR A 25 10.444 14.735 16.032 1.00 40.31 H new ATOM 0 HG21 THR A 25 12.729 14.753 15.327 1.00 12.12 H new ATOM 0 HG22 THR A 25 13.503 13.173 15.057 1.00 12.12 H new ATOM 0 HG23 THR A 25 12.261 13.761 13.926 1.00 12.12 H new TER 432 THR A 25