USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0442 USER MOD Single : A 13 ASN : amide:sc= -0.395 X(o=-0.4,f=-0.18) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.15 K(o=-1.1,f=-1.8!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.672 X(o=-0.67,f=-0.67) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0828 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.149 F(o=-0.96,f=-0.15) USER MOD Single : A 37 ASN : amide:sc= -0.911 X(o=-0.91,f=-1.3) USER MOD Single : A 39 ASN : amide:sc= -0.32 K(o=-0.32,f=-3.4!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -85:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.460 0.468 -0.212 1.00 62.11 N ATOM 2 CA TRP A 1 2.346 0.335 -1.363 1.00 4.01 C ATOM 3 C TRP A 1 3.316 1.509 -1.441 1.00 65.33 C ATOM 4 O TRP A 1 2.947 2.604 -1.862 1.00 3.32 O ATOM 5 CB TRP A 1 1.530 0.245 -2.653 1.00 63.24 C ATOM 6 CG TRP A 1 1.504 -1.132 -3.244 1.00 71.25 C ATOM 7 CD1 TRP A 1 1.456 -2.315 -2.564 1.00 74.41 C ATOM 8 CD2 TRP A 1 1.526 -1.468 -4.636 1.00 43.11 C ATOM 9 NE1 TRP A 1 1.447 -3.366 -3.449 1.00 73.51 N ATOM 10 CE2 TRP A 1 1.489 -2.873 -4.726 1.00 74.22 C ATOM 11 CE3 TRP A 1 1.572 -0.719 -5.815 1.00 4.43 C ATOM 12 CZ2 TRP A 1 1.497 -3.541 -5.948 1.00 10.10 C ATOM 13 CZ3 TRP A 1 1.581 -1.383 -7.026 1.00 40.24 C ATOM 14 CH2 TRP A 1 1.543 -2.782 -7.086 1.00 33.21 C ATOM 0 H1 TRP A 1 0.809 -0.342 -0.180 1.00 62.11 H new ATOM 0 H2 TRP A 1 2.026 0.493 0.660 1.00 62.11 H new ATOM 0 H3 TRP A 1 0.913 1.349 -0.295 1.00 62.11 H new ATOM 0 HA TRP A 1 2.923 -0.582 -1.242 1.00 4.01 H new ATOM 0 HB2 TRP A 1 0.508 0.565 -2.451 1.00 63.24 H new ATOM 0 HB3 TRP A 1 1.943 0.939 -3.385 1.00 63.24 H new ATOM 0 HD1 TRP A 1 1.429 -2.411 -1.489 1.00 74.41 H new ATOM 0 HE1 TRP A 1 1.414 -4.354 -3.196 1.00 73.51 H new ATOM 0 HE3 TRP A 1 1.600 0.360 -5.780 1.00 4.43 H new ATOM 0 HZ2 TRP A 1 1.468 -4.620 -5.996 1.00 10.10 H new ATOM 0 HZ3 TRP A 1 1.618 -0.814 -7.943 1.00 40.24 H new ATOM 0 HH2 TRP A 1 1.550 -3.271 -8.049 1.00 33.21 H new ATOM 25 N GLY A 2 4.560 1.272 -1.034 1.00 32.13 N ATOM 26 CA GLY A 2 5.563 2.320 -1.066 1.00 64.33 C ATOM 27 C GLY A 2 6.554 2.139 -2.199 1.00 60.42 C ATOM 28 O GLY A 2 7.496 1.352 -2.091 1.00 13.51 O ATOM 0 H GLY A 2 4.890 0.373 -0.683 1.00 32.13 H new ATOM 0 HA2 GLY A 2 5.071 3.287 -1.169 1.00 64.33 H new ATOM 0 HA3 GLY A 2 6.099 2.335 -0.117 1.00 64.33 H new ATOM 32 N CYS A 3 6.342 2.866 -3.291 1.00 12.23 N ATOM 33 CA CYS A 3 7.222 2.781 -4.450 1.00 14.30 C ATOM 34 C CYS A 3 7.272 4.113 -5.193 1.00 40.13 C ATOM 35 O CYS A 3 6.272 4.562 -5.754 1.00 62.44 O ATOM 36 CB CYS A 3 6.749 1.675 -5.395 1.00 62.21 C ATOM 37 SG CYS A 3 8.017 0.419 -5.762 1.00 71.01 S ATOM 0 H CYS A 3 5.567 3.521 -3.397 1.00 12.23 H new ATOM 0 HA CYS A 3 8.226 2.544 -4.097 1.00 14.30 H new ATOM 0 HB2 CYS A 3 5.881 1.183 -4.956 1.00 62.21 H new ATOM 0 HB3 CYS A 3 6.419 2.127 -6.330 1.00 62.21 H new ATOM 42 N VAL A 4 8.444 4.741 -5.193 1.00 72.30 N ATOM 43 CA VAL A 4 8.626 6.020 -5.868 1.00 50.10 C ATOM 44 C VAL A 4 9.735 5.938 -6.911 1.00 54.23 C ATOM 45 O VAL A 4 10.699 5.190 -6.751 1.00 21.41 O ATOM 46 CB VAL A 4 8.961 7.141 -4.866 1.00 31.32 C ATOM 47 CG1 VAL A 4 10.287 6.861 -4.175 1.00 70.22 C ATOM 48 CG2 VAL A 4 8.990 8.491 -5.567 1.00 31.43 C ATOM 0 H VAL A 4 9.281 4.384 -4.733 1.00 72.30 H new ATOM 0 HA VAL A 4 7.683 6.254 -6.362 1.00 50.10 H new ATOM 0 HB VAL A 4 8.181 7.169 -4.105 1.00 31.32 H new ATOM 0 HG11 VAL A 4 10.507 7.664 -3.471 1.00 70.22 H new ATOM 0 HG12 VAL A 4 10.225 5.914 -3.638 1.00 70.22 H new ATOM 0 HG13 VAL A 4 11.081 6.804 -4.920 1.00 70.22 H new ATOM 0 HG21 VAL A 4 9.228 9.271 -4.844 1.00 31.43 H new ATOM 0 HG22 VAL A 4 9.748 8.478 -6.350 1.00 31.43 H new ATOM 0 HG23 VAL A 4 8.014 8.692 -6.010 1.00 31.43 H new ATOM 58 N CYS A 5 9.591 6.713 -7.981 1.00 3.30 N ATOM 59 CA CYS A 5 10.580 6.730 -9.052 1.00 61.41 C ATOM 60 C CYS A 5 10.874 8.159 -9.499 1.00 64.31 C ATOM 61 O CYS A 5 10.001 9.025 -9.458 1.00 1.33 O ATOM 62 CB CYS A 5 10.088 5.903 -10.242 1.00 31.34 C ATOM 63 SG CYS A 5 9.479 4.245 -9.794 1.00 12.33 S ATOM 0 H CYS A 5 8.798 7.338 -8.129 1.00 3.30 H new ATOM 0 HA CYS A 5 11.501 6.291 -8.669 1.00 61.41 H new ATOM 0 HB2 CYS A 5 9.289 6.448 -10.744 1.00 31.34 H new ATOM 0 HB3 CYS A 5 10.902 5.798 -10.959 1.00 31.34 H new ATOM 68 N SER A 6 12.110 8.397 -9.926 1.00 63.43 N ATOM 69 CA SER A 6 12.521 9.721 -10.378 1.00 25.22 C ATOM 70 C SER A 6 12.213 9.910 -11.860 1.00 34.41 C ATOM 71 O SER A 6 13.118 9.983 -12.690 1.00 31.42 O ATOM 72 CB SER A 6 14.016 9.927 -10.126 1.00 44.24 C ATOM 73 OG SER A 6 14.380 11.286 -10.298 1.00 54.13 O ATOM 0 H SER A 6 12.844 7.690 -9.968 1.00 63.43 H new ATOM 0 HA SER A 6 11.958 10.462 -9.811 1.00 25.22 H new ATOM 0 HB2 SER A 6 14.265 9.606 -9.115 1.00 44.24 H new ATOM 0 HB3 SER A 6 14.592 9.304 -10.809 1.00 44.24 H new ATOM 0 HG SER A 6 15.340 11.391 -10.130 1.00 54.13 H new ATOM 79 N GLY A 7 10.926 9.988 -12.185 1.00 34.23 N ATOM 80 CA GLY A 7 10.519 10.167 -13.566 1.00 53.11 C ATOM 81 C GLY A 7 9.012 10.159 -13.732 1.00 40.14 C ATOM 82 O GLY A 7 8.365 11.202 -13.638 1.00 72.10 O ATOM 0 H GLY A 7 10.158 9.930 -11.516 1.00 34.23 H new ATOM 0 HA2 GLY A 7 10.918 11.110 -13.940 1.00 53.11 H new ATOM 0 HA3 GLY A 7 10.953 9.374 -14.175 1.00 53.11 H new ATOM 86 N SER A 8 8.452 8.980 -13.982 1.00 60.23 N ATOM 87 CA SER A 8 7.012 8.841 -14.168 1.00 4.31 C ATOM 88 C SER A 8 6.451 7.748 -13.264 1.00 71.33 C ATOM 89 O SER A 8 7.193 7.074 -12.549 1.00 64.45 O ATOM 90 CB SER A 8 6.693 8.524 -15.630 1.00 65.02 C ATOM 91 OG SER A 8 6.957 9.640 -16.463 1.00 62.43 O ATOM 0 H SER A 8 8.973 8.107 -14.060 1.00 60.23 H new ATOM 0 HA SER A 8 6.543 9.787 -13.899 1.00 4.31 H new ATOM 0 HB2 SER A 8 7.288 7.672 -15.959 1.00 65.02 H new ATOM 0 HB3 SER A 8 5.646 8.236 -15.723 1.00 65.02 H new ATOM 0 HG SER A 8 6.747 9.411 -17.392 1.00 62.43 H new ATOM 97 N THR A 9 5.133 7.577 -13.301 1.00 70.34 N ATOM 98 CA THR A 9 4.470 6.567 -12.486 1.00 61.32 C ATOM 99 C THR A 9 4.615 5.180 -13.103 1.00 1.31 C ATOM 100 O THR A 9 4.826 4.195 -12.396 1.00 52.21 O ATOM 101 CB THR A 9 2.973 6.883 -12.308 1.00 21.33 C ATOM 102 OG1 THR A 9 2.694 8.209 -12.770 1.00 73.34 O ATOM 103 CG2 THR A 9 2.563 6.752 -10.849 1.00 13.44 C ATOM 0 H THR A 9 4.504 8.125 -13.887 1.00 70.34 H new ATOM 0 HA THR A 9 4.955 6.580 -11.510 1.00 61.32 H new ATOM 0 HB THR A 9 2.400 6.166 -12.896 1.00 21.33 H new ATOM 0 HG1 THR A 9 1.740 8.402 -12.655 1.00 73.34 H new ATOM 0 HG21 THR A 9 1.502 6.980 -10.747 1.00 13.44 H new ATOM 0 HG22 THR A 9 2.750 5.733 -10.509 1.00 13.44 H new ATOM 0 HG23 THR A 9 3.143 7.449 -10.244 1.00 13.44 H new ATOM 111 N ALA A 10 4.502 5.111 -14.425 1.00 54.12 N ATOM 112 CA ALA A 10 4.623 3.845 -15.137 1.00 50.02 C ATOM 113 C ALA A 10 5.913 3.125 -14.761 1.00 5.12 C ATOM 114 O ALA A 10 5.943 1.899 -14.651 1.00 41.23 O ATOM 115 CB ALA A 10 4.565 4.077 -16.640 1.00 34.22 C ATOM 0 H ALA A 10 4.327 5.917 -15.025 1.00 54.12 H new ATOM 0 HA ALA A 10 3.786 3.211 -14.845 1.00 50.02 H new ATOM 0 HB1 ALA A 10 4.657 3.123 -17.159 1.00 34.22 H new ATOM 0 HB2 ALA A 10 3.614 4.542 -16.900 1.00 34.22 H new ATOM 0 HB3 ALA A 10 5.383 4.733 -16.939 1.00 34.22 H new ATOM 121 N VAL A 11 6.979 3.895 -14.564 1.00 64.44 N ATOM 122 CA VAL A 11 8.273 3.330 -14.200 1.00 23.02 C ATOM 123 C VAL A 11 8.366 3.095 -12.696 1.00 61.44 C ATOM 124 O VAL A 11 9.064 2.189 -12.242 1.00 32.44 O ATOM 125 CB VAL A 11 9.430 4.249 -14.637 1.00 32.51 C ATOM 126 CG1 VAL A 11 9.275 5.631 -14.022 1.00 42.33 C ATOM 127 CG2 VAL A 11 10.769 3.635 -14.259 1.00 23.34 C ATOM 0 H VAL A 11 6.972 4.911 -14.650 1.00 64.44 H new ATOM 0 HA VAL A 11 8.360 2.376 -14.721 1.00 23.02 H new ATOM 0 HB VAL A 11 9.398 4.355 -15.721 1.00 32.51 H new ATOM 0 HG11 VAL A 11 10.101 6.266 -14.342 1.00 42.33 H new ATOM 0 HG12 VAL A 11 8.332 6.070 -14.348 1.00 42.33 H new ATOM 0 HG13 VAL A 11 9.281 5.548 -12.935 1.00 42.33 H new ATOM 0 HG21 VAL A 11 11.575 4.297 -14.575 1.00 23.34 H new ATOM 0 HG22 VAL A 11 10.814 3.498 -13.179 1.00 23.34 H new ATOM 0 HG23 VAL A 11 10.879 2.669 -14.752 1.00 23.34 H new ATOM 137 N ALA A 12 7.657 3.917 -11.929 1.00 64.44 N ATOM 138 CA ALA A 12 7.658 3.796 -10.477 1.00 14.42 C ATOM 139 C ALA A 12 7.099 2.447 -10.037 1.00 44.14 C ATOM 140 O ALA A 12 7.690 1.763 -9.203 1.00 70.41 O ATOM 141 CB ALA A 12 6.856 4.930 -9.853 1.00 62.43 C ATOM 0 H ALA A 12 7.075 4.673 -12.289 1.00 64.44 H new ATOM 0 HA ALA A 12 8.690 3.862 -10.133 1.00 14.42 H new ATOM 0 HB1 ALA A 12 6.865 4.828 -8.768 1.00 62.43 H new ATOM 0 HB2 ALA A 12 7.300 5.886 -10.131 1.00 62.43 H new ATOM 0 HB3 ALA A 12 5.828 4.890 -10.213 1.00 62.43 H new ATOM 146 N ASN A 13 5.958 2.071 -10.604 1.00 55.33 N ATOM 147 CA ASN A 13 5.319 0.804 -10.270 1.00 31.35 C ATOM 148 C ASN A 13 6.040 -0.362 -10.939 1.00 22.32 C ATOM 149 O ASN A 13 6.004 -1.491 -10.449 1.00 65.11 O ATOM 150 CB ASN A 13 3.849 0.821 -10.695 1.00 64.14 C ATOM 151 CG ASN A 13 3.671 0.519 -12.171 1.00 5.11 C ATOM 152 OD1 ASN A 13 3.453 -0.628 -12.559 1.00 72.52 O ATOM 153 ND2 ASN A 13 3.765 1.551 -13.001 1.00 41.32 N ATOM 0 H ASN A 13 5.457 2.626 -11.297 1.00 55.33 H new ATOM 0 HA ASN A 13 5.376 0.672 -9.190 1.00 31.35 H new ATOM 0 HB2 ASN A 13 3.295 0.089 -10.108 1.00 64.14 H new ATOM 0 HB3 ASN A 13 3.420 1.798 -10.472 1.00 64.14 H new ATOM 0 HD21 ASN A 13 3.655 1.410 -14.005 1.00 41.32 H new ATOM 0 HD22 ASN A 13 3.947 2.485 -12.634 1.00 41.32 H new ATOM 160 N SER A 14 6.695 -0.081 -12.061 1.00 11.53 N ATOM 161 CA SER A 14 7.422 -1.106 -12.799 1.00 44.03 C ATOM 162 C SER A 14 8.384 -1.856 -11.883 1.00 64.10 C ATOM 163 O SER A 14 8.613 -3.054 -12.051 1.00 63.33 O ATOM 164 CB SER A 14 8.193 -0.477 -13.962 1.00 22.13 C ATOM 165 OG SER A 14 8.425 -1.423 -14.991 1.00 71.10 O ATOM 0 H SER A 14 6.737 0.849 -12.479 1.00 11.53 H new ATOM 0 HA SER A 14 6.697 -1.817 -13.195 1.00 44.03 H new ATOM 0 HB2 SER A 14 7.631 0.368 -14.360 1.00 22.13 H new ATOM 0 HB3 SER A 14 9.145 -0.086 -13.602 1.00 22.13 H new ATOM 0 HG SER A 14 8.918 -0.996 -15.723 1.00 71.10 H new ATOM 171 N HIS A 15 8.945 -1.142 -10.912 1.00 44.24 N ATOM 172 CA HIS A 15 9.883 -1.739 -9.968 1.00 11.12 C ATOM 173 C HIS A 15 9.176 -2.126 -8.672 1.00 61.23 C ATOM 174 O HIS A 15 9.143 -3.298 -8.299 1.00 0.34 O ATOM 175 CB HIS A 15 11.026 -0.768 -9.669 1.00 33.34 C ATOM 176 CG HIS A 15 12.385 -1.363 -9.871 1.00 23.31 C ATOM 177 ND1 HIS A 15 13.226 -0.987 -10.897 1.00 22.21 N ATOM 178 CD2 HIS A 15 13.050 -2.312 -9.170 1.00 53.14 C ATOM 179 CE1 HIS A 15 14.348 -1.680 -10.820 1.00 4.02 C ATOM 180 NE2 HIS A 15 14.267 -2.491 -9.780 1.00 50.23 N ATOM 0 H HIS A 15 8.766 -0.150 -10.758 1.00 44.24 H new ATOM 0 HA HIS A 15 10.293 -2.641 -10.422 1.00 11.12 H new ATOM 0 HB2 HIS A 15 10.924 0.109 -10.308 1.00 33.34 H new ATOM 0 HB3 HIS A 15 10.939 -0.423 -8.639 1.00 33.34 H new ATOM 0 HD2 HIS A 15 12.690 -2.831 -8.294 1.00 53.14 H new ATOM 0 HE1 HIS A 15 15.189 -1.598 -11.493 1.00 4.02 H new ATOM 0 HE2 HIS A 15 14.991 -3.144 -9.479 1.00 50.23 H new ATOM 188 N ASN A 16 8.613 -1.133 -7.992 1.00 31.35 N ATOM 189 CA ASN A 16 7.908 -1.370 -6.737 1.00 20.30 C ATOM 190 C ASN A 16 8.776 -2.166 -5.767 1.00 43.11 C ATOM 191 O ASN A 16 9.970 -2.355 -5.999 1.00 30.14 O ATOM 192 CB ASN A 16 6.598 -2.117 -6.997 1.00 22.20 C ATOM 193 CG ASN A 16 5.478 -1.654 -6.086 1.00 52.32 C ATOM 194 OD1 ASN A 16 5.154 -2.312 -5.097 1.00 42.24 O ATOM 195 ND2 ASN A 16 4.879 -0.515 -6.417 1.00 24.21 N ATOM 0 H ASN A 16 8.631 -0.157 -8.288 1.00 31.35 H new ATOM 0 HA ASN A 16 7.684 -0.403 -6.287 1.00 20.30 H new ATOM 0 HB2 ASN A 16 6.301 -1.973 -8.036 1.00 22.20 H new ATOM 0 HB3 ASN A 16 6.758 -3.186 -6.857 1.00 22.20 H new ATOM 0 HD21 ASN A 16 4.118 -0.153 -5.842 1.00 24.21 H new ATOM 0 HD22 ASN A 16 5.180 -0.002 -7.246 1.00 24.21 H new ATOM 201 N ALA A 17 8.168 -2.630 -4.681 1.00 15.04 N ATOM 202 CA ALA A 17 8.884 -3.407 -3.677 1.00 33.41 C ATOM 203 C ALA A 17 7.917 -4.205 -2.808 1.00 3.44 C ATOM 204 O ALA A 17 7.935 -5.435 -2.810 1.00 52.33 O ATOM 205 CB ALA A 17 9.741 -2.493 -2.814 1.00 63.34 C ATOM 0 H ALA A 17 7.180 -2.481 -4.474 1.00 15.04 H new ATOM 0 HA ALA A 17 9.533 -4.113 -4.195 1.00 33.41 H new ATOM 0 HB1 ALA A 17 10.270 -3.087 -2.069 1.00 63.34 H new ATOM 0 HB2 ALA A 17 10.464 -1.972 -3.442 1.00 63.34 H new ATOM 0 HB3 ALA A 17 9.104 -1.764 -2.312 1.00 63.34 H new ATOM 211 N GLY A 18 7.075 -3.495 -2.063 1.00 55.22 N ATOM 212 CA GLY A 18 6.113 -4.154 -1.198 1.00 41.45 C ATOM 213 C GLY A 18 5.369 -3.177 -0.309 1.00 61.40 C ATOM 214 O GLY A 18 5.659 -1.981 -0.285 1.00 71.04 O ATOM 0 H GLY A 18 7.042 -2.476 -2.043 1.00 55.22 H new ATOM 0 HA2 GLY A 18 5.396 -4.703 -1.809 1.00 41.45 H new ATOM 0 HA3 GLY A 18 6.629 -4.886 -0.576 1.00 41.45 H new ATOM 218 N PRO A 19 4.383 -3.689 0.443 1.00 25.12 N ATOM 219 CA PRO A 19 3.574 -2.871 1.351 1.00 5.24 C ATOM 220 C PRO A 19 4.372 -2.380 2.555 1.00 35.33 C ATOM 221 O PRO A 19 4.162 -1.268 3.039 1.00 61.31 O ATOM 222 CB PRO A 19 2.466 -3.827 1.798 1.00 54.03 C ATOM 223 CG PRO A 19 3.054 -5.187 1.645 1.00 61.11 C ATOM 224 CD PRO A 19 3.983 -5.106 0.466 1.00 64.14 C ATOM 0 HA PRO A 19 3.206 -1.967 0.866 1.00 5.24 H new ATOM 0 HB2 PRO A 19 2.172 -3.637 2.830 1.00 54.03 H new ATOM 0 HB3 PRO A 19 1.572 -3.711 1.185 1.00 54.03 H new ATOM 0 HG2 PRO A 19 3.592 -5.483 2.546 1.00 61.11 H new ATOM 0 HG3 PRO A 19 2.276 -5.932 1.478 1.00 61.11 H new ATOM 0 HD2 PRO A 19 4.843 -5.764 0.586 1.00 64.14 H new ATOM 0 HD3 PRO A 19 3.485 -5.398 -0.459 1.00 64.14 H new ATOM 232 N ALA A 20 5.286 -3.217 3.034 1.00 4.01 N ATOM 233 CA ALA A 20 6.116 -2.867 4.180 1.00 45.00 C ATOM 234 C ALA A 20 7.563 -2.630 3.758 1.00 14.22 C ATOM 235 O ALA A 20 8.484 -2.759 4.565 1.00 52.50 O ATOM 236 CB ALA A 20 6.045 -3.959 5.237 1.00 62.44 C ATOM 0 H ALA A 20 5.471 -4.142 2.646 1.00 4.01 H new ATOM 0 HA ALA A 20 5.732 -1.940 4.605 1.00 45.00 H new ATOM 0 HB1 ALA A 20 6.670 -3.684 6.087 1.00 62.44 H new ATOM 0 HB2 ALA A 20 5.013 -4.078 5.568 1.00 62.44 H new ATOM 0 HB3 ALA A 20 6.401 -4.898 4.814 1.00 62.44 H new ATOM 242 N TYR A 21 7.755 -2.284 2.490 1.00 12.33 N ATOM 243 CA TYR A 21 9.090 -2.032 1.961 1.00 52.32 C ATOM 244 C TYR A 21 9.202 -0.609 1.422 1.00 44.14 C ATOM 245 O TYR A 21 8.199 0.025 1.093 1.00 71.41 O ATOM 246 CB TYR A 21 9.421 -3.036 0.855 1.00 13.42 C ATOM 247 CG TYR A 21 9.680 -4.435 1.366 1.00 42.01 C ATOM 248 CD1 TYR A 21 8.645 -5.217 1.864 1.00 50.21 C ATOM 249 CD2 TYR A 21 10.960 -4.975 1.351 1.00 2.14 C ATOM 250 CE1 TYR A 21 8.877 -6.496 2.332 1.00 3.42 C ATOM 251 CE2 TYR A 21 11.201 -6.253 1.816 1.00 25.22 C ATOM 252 CZ TYR A 21 10.157 -7.009 2.306 1.00 60.42 C ATOM 253 OH TYR A 21 10.394 -8.283 2.771 1.00 14.31 O ATOM 0 H TYR A 21 7.003 -2.172 1.810 1.00 12.33 H new ATOM 0 HA TYR A 21 9.805 -2.150 2.775 1.00 52.32 H new ATOM 0 HB2 TYR A 21 8.596 -3.065 0.143 1.00 13.42 H new ATOM 0 HB3 TYR A 21 10.299 -2.688 0.311 1.00 13.42 H new ATOM 0 HD1 TYR A 21 7.642 -4.818 1.886 1.00 50.21 H new ATOM 0 HD2 TYR A 21 11.780 -4.385 0.969 1.00 2.14 H new ATOM 0 HE1 TYR A 21 8.061 -7.090 2.716 1.00 3.42 H new ATOM 0 HE2 TYR A 21 12.202 -6.658 1.796 1.00 25.22 H new ATOM 0 HH TYR A 21 11.347 -8.492 2.681 1.00 14.31 H new ATOM 263 N CYS A 22 10.432 -0.113 1.333 1.00 52.52 N ATOM 264 CA CYS A 22 10.679 1.235 0.834 1.00 72.34 C ATOM 265 C CYS A 22 11.823 1.239 -0.176 1.00 53.45 C ATOM 266 O CYS A 22 12.865 0.624 0.047 1.00 3.10 O ATOM 267 CB CYS A 22 11.004 2.179 1.993 1.00 54.13 C ATOM 268 SG CYS A 22 9.676 2.319 3.232 1.00 32.01 S ATOM 0 H CYS A 22 11.273 -0.624 1.600 1.00 52.52 H new ATOM 0 HA CYS A 22 9.775 1.582 0.334 1.00 72.34 H new ATOM 0 HB2 CYS A 22 11.912 1.832 2.487 1.00 54.13 H new ATOM 0 HB3 CYS A 22 11.218 3.170 1.592 1.00 54.13 H new ATOM 273 N VAL A 23 11.620 1.938 -1.289 1.00 13.32 N ATOM 274 CA VAL A 23 12.634 2.025 -2.333 1.00 74.20 C ATOM 275 C VAL A 23 12.601 3.386 -3.019 1.00 72.24 C ATOM 276 O VAL A 23 11.594 3.769 -3.614 1.00 21.04 O ATOM 277 CB VAL A 23 12.444 0.923 -3.393 1.00 14.15 C ATOM 278 CG1 VAL A 23 13.492 1.048 -4.487 1.00 44.10 C ATOM 279 CG2 VAL A 23 12.498 -0.453 -2.746 1.00 14.45 C ATOM 0 H VAL A 23 10.762 2.452 -1.490 1.00 13.32 H new ATOM 0 HA VAL A 23 13.601 1.889 -1.848 1.00 74.20 H new ATOM 0 HB VAL A 23 11.462 1.047 -3.849 1.00 14.15 H new ATOM 0 HG11 VAL A 23 13.342 0.261 -5.226 1.00 44.10 H new ATOM 0 HG12 VAL A 23 13.400 2.021 -4.969 1.00 44.10 H new ATOM 0 HG13 VAL A 23 14.486 0.951 -4.051 1.00 44.10 H new ATOM 0 HG21 VAL A 23 12.362 -1.219 -3.509 1.00 14.45 H new ATOM 0 HG22 VAL A 23 13.465 -0.590 -2.262 1.00 14.45 H new ATOM 0 HG23 VAL A 23 11.705 -0.537 -2.002 1.00 14.45 H new ATOM 289 N GLY A 24 13.711 4.113 -2.933 1.00 73.14 N ATOM 290 CA GLY A 24 13.788 5.424 -3.551 1.00 64.21 C ATOM 291 C GLY A 24 14.664 5.431 -4.788 1.00 60.34 C ATOM 292 O GLY A 24 15.891 5.433 -4.689 1.00 22.00 O ATOM 0 H GLY A 24 14.558 3.818 -2.447 1.00 73.14 H new ATOM 0 HA2 GLY A 24 12.785 5.756 -3.818 1.00 64.21 H new ATOM 0 HA3 GLY A 24 14.179 6.140 -2.829 1.00 64.21 H new ATOM 296 N TYR A 25 14.033 5.432 -5.957 1.00 42.34 N ATOM 297 CA TYR A 25 14.763 5.435 -7.220 1.00 30.43 C ATOM 298 C TYR A 25 15.005 6.860 -7.707 1.00 13.03 C ATOM 299 O TYR A 25 14.072 7.561 -8.101 1.00 61.33 O ATOM 300 CB TYR A 25 13.993 4.645 -8.280 1.00 12.34 C ATOM 301 CG TYR A 25 14.868 4.110 -9.391 1.00 15.51 C ATOM 302 CD1 TYR A 25 15.764 3.075 -9.158 1.00 63.11 C ATOM 303 CD2 TYR A 25 14.798 4.641 -10.673 1.00 42.00 C ATOM 304 CE1 TYR A 25 16.566 2.583 -10.170 1.00 42.40 C ATOM 305 CE2 TYR A 25 15.595 4.155 -11.691 1.00 60.23 C ATOM 306 CZ TYR A 25 16.477 3.126 -11.435 1.00 5.21 C ATOM 307 OH TYR A 25 17.274 2.640 -12.446 1.00 50.12 O ATOM 0 H TYR A 25 13.018 5.431 -6.057 1.00 42.34 H new ATOM 0 HA TYR A 25 15.729 4.959 -7.053 1.00 30.43 H new ATOM 0 HB2 TYR A 25 13.481 3.812 -7.799 1.00 12.34 H new ATOM 0 HB3 TYR A 25 13.224 5.286 -8.711 1.00 12.34 H new ATOM 0 HD1 TYR A 25 15.835 2.647 -8.169 1.00 63.11 H new ATOM 0 HD2 TYR A 25 14.109 5.447 -10.877 1.00 42.00 H new ATOM 0 HE1 TYR A 25 17.258 1.778 -9.972 1.00 42.40 H new ATOM 0 HE2 TYR A 25 15.528 4.579 -12.682 1.00 60.23 H new ATOM 0 HH TYR A 25 17.087 3.130 -13.274 1.00 50.12 H new ATOM 317 N CYS A 26 16.264 7.283 -7.676 1.00 60.04 N ATOM 318 CA CYS A 26 16.632 8.624 -8.114 1.00 55.13 C ATOM 319 C CYS A 26 18.144 8.749 -8.274 1.00 70.21 C ATOM 320 O CYS A 26 18.895 8.598 -7.312 1.00 21.44 O ATOM 321 CB CYS A 26 16.126 9.666 -7.115 1.00 13.13 C ATOM 322 SG CYS A 26 16.506 9.275 -5.377 1.00 34.25 S ATOM 0 H CYS A 26 17.047 6.716 -7.352 1.00 60.04 H new ATOM 0 HA CYS A 26 16.166 8.803 -9.083 1.00 55.13 H new ATOM 0 HB2 CYS A 26 16.563 10.633 -7.363 1.00 13.13 H new ATOM 0 HB3 CYS A 26 15.046 9.766 -7.226 1.00 13.13 H new ATOM 327 N GLY A 27 18.583 9.026 -9.498 1.00 44.01 N ATOM 328 CA GLY A 27 20.003 9.167 -9.762 1.00 65.43 C ATOM 329 C GLY A 27 20.283 9.982 -11.009 1.00 3.11 C ATOM 330 O GLY A 27 21.249 9.721 -11.725 1.00 54.35 O ATOM 0 H GLY A 27 17.981 9.155 -10.311 1.00 44.01 H new ATOM 0 HA2 GLY A 27 20.483 9.642 -8.906 1.00 65.43 H new ATOM 0 HA3 GLY A 27 20.449 8.178 -9.870 1.00 65.43 H new ATOM 334 N ASN A 28 19.435 10.972 -11.269 1.00 64.04 N ATOM 335 CA ASN A 28 19.595 11.827 -12.440 1.00 2.11 C ATOM 336 C ASN A 28 19.321 13.286 -12.089 1.00 40.40 C ATOM 337 O ASN A 28 18.886 14.067 -12.934 1.00 54.11 O ATOM 338 CB ASN A 28 18.656 11.375 -13.560 1.00 32.03 C ATOM 339 CG ASN A 28 19.139 10.112 -14.245 1.00 62.41 C ATOM 340 OD1 ASN A 28 20.101 10.138 -15.014 1.00 13.04 O ATOM 341 ND2 ASN A 28 18.472 8.997 -13.969 1.00 64.23 N ATOM 0 H ASN A 28 18.631 11.202 -10.685 1.00 64.04 H new ATOM 0 HA ASN A 28 20.626 11.742 -12.783 1.00 2.11 H new ATOM 0 HB2 ASN A 28 17.661 11.204 -13.149 1.00 32.03 H new ATOM 0 HB3 ASN A 28 18.564 12.173 -14.297 1.00 32.03 H new ATOM 0 HD21 ASN A 28 18.751 8.116 -14.400 1.00 64.23 H new ATOM 0 HD22 ASN A 28 17.681 9.022 -13.326 1.00 64.23 H new ATOM 348 N ASN A 29 19.580 13.647 -10.836 1.00 71.32 N ATOM 349 CA ASN A 29 19.361 15.012 -10.373 1.00 2.21 C ATOM 350 C ASN A 29 20.358 15.381 -9.278 1.00 54.42 C ATOM 351 O ASN A 29 21.204 16.254 -9.464 1.00 3.55 O ATOM 352 CB ASN A 29 17.932 15.173 -9.852 1.00 55.43 C ATOM 353 CG ASN A 29 16.893 14.930 -10.930 1.00 52.42 C ATOM 354 OD1 ASN A 29 16.659 15.784 -11.786 1.00 71.21 O ATOM 355 ND2 ASN A 29 16.264 13.761 -10.893 1.00 12.43 N ATOM 0 H ASN A 29 19.942 13.013 -10.124 1.00 71.32 H new ATOM 0 HA ASN A 29 19.510 15.684 -11.218 1.00 2.21 H new ATOM 0 HB2 ASN A 29 17.768 14.477 -9.029 1.00 55.43 H new ATOM 0 HB3 ASN A 29 17.806 16.178 -9.450 1.00 55.43 H new ATOM 0 HD21 ASN A 29 15.555 13.541 -11.592 1.00 12.43 H new ATOM 0 HD22 ASN A 29 16.490 13.083 -10.165 1.00 12.43 H new ATOM 362 N GLY A 30 20.250 14.709 -8.136 1.00 62.21 N ATOM 363 CA GLY A 30 21.148 14.980 -7.028 1.00 72.35 C ATOM 364 C GLY A 30 20.996 13.978 -5.901 1.00 14.43 C ATOM 365 O GLY A 30 20.139 13.096 -5.955 1.00 52.14 O ATOM 0 H GLY A 30 19.557 13.982 -7.958 1.00 62.21 H new ATOM 0 HA2 GLY A 30 22.177 14.966 -7.387 1.00 72.35 H new ATOM 0 HA3 GLY A 30 20.957 15.983 -6.647 1.00 72.35 H new ATOM 369 N VAL A 31 21.830 14.113 -4.875 1.00 4.20 N ATOM 370 CA VAL A 31 21.785 13.213 -3.729 1.00 64.42 C ATOM 371 C VAL A 31 20.545 13.466 -2.879 1.00 44.23 C ATOM 372 O VAL A 31 19.937 12.533 -2.356 1.00 34.11 O ATOM 373 CB VAL A 31 23.039 13.364 -2.847 1.00 32.21 C ATOM 374 CG1 VAL A 31 22.979 12.407 -1.666 1.00 1.33 C ATOM 375 CG2 VAL A 31 24.299 13.133 -3.668 1.00 34.54 C ATOM 0 H VAL A 31 22.545 14.838 -4.814 1.00 4.20 H new ATOM 0 HA VAL A 31 21.749 12.198 -4.125 1.00 64.42 H new ATOM 0 HB VAL A 31 23.068 14.382 -2.458 1.00 32.21 H new ATOM 0 HG11 VAL A 31 23.873 12.528 -1.054 1.00 1.33 H new ATOM 0 HG12 VAL A 31 22.096 12.625 -1.065 1.00 1.33 H new ATOM 0 HG13 VAL A 31 22.925 11.381 -2.031 1.00 1.33 H new ATOM 0 HG21 VAL A 31 25.175 13.244 -3.029 1.00 34.54 H new ATOM 0 HG22 VAL A 31 24.281 12.127 -4.088 1.00 34.54 H new ATOM 0 HG23 VAL A 31 24.345 13.863 -4.477 1.00 34.54 H new ATOM 385 N VAL A 32 20.175 14.736 -2.746 1.00 45.01 N ATOM 386 CA VAL A 32 19.006 15.113 -1.961 1.00 4.42 C ATOM 387 C VAL A 32 17.762 14.371 -2.435 1.00 65.34 C ATOM 388 O VAL A 32 17.053 13.752 -1.641 1.00 3.31 O ATOM 389 CB VAL A 32 18.746 16.630 -2.036 1.00 34.43 C ATOM 390 CG1 VAL A 32 17.549 17.009 -1.177 1.00 33.31 C ATOM 391 CG2 VAL A 32 19.984 17.404 -1.611 1.00 12.41 C ATOM 0 H VAL A 32 20.668 15.521 -3.172 1.00 45.01 H new ATOM 0 HA VAL A 32 19.217 14.838 -0.927 1.00 4.42 H new ATOM 0 HB VAL A 32 18.519 16.892 -3.069 1.00 34.43 H new ATOM 0 HG11 VAL A 32 17.380 18.084 -1.242 1.00 33.31 H new ATOM 0 HG12 VAL A 32 16.664 16.481 -1.532 1.00 33.31 H new ATOM 0 HG13 VAL A 32 17.744 16.734 -0.140 1.00 33.31 H new ATOM 0 HG21 VAL A 32 19.782 18.474 -1.670 1.00 12.41 H new ATOM 0 HG22 VAL A 32 20.244 17.140 -0.586 1.00 12.41 H new ATOM 0 HG23 VAL A 32 20.814 17.154 -2.272 1.00 12.41 H new ATOM 401 N THR A 33 17.502 14.435 -3.738 1.00 23.04 N ATOM 402 CA THR A 33 16.343 13.769 -4.319 1.00 45.42 C ATOM 403 C THR A 33 16.356 12.276 -4.014 1.00 24.03 C ATOM 404 O THR A 33 15.357 11.716 -3.563 1.00 12.53 O ATOM 405 CB THR A 33 16.288 13.969 -5.846 1.00 3.04 C ATOM 406 OG1 THR A 33 16.939 15.193 -6.203 1.00 44.24 O ATOM 407 CG2 THR A 33 14.849 13.992 -6.337 1.00 13.13 C ATOM 0 H THR A 33 18.079 14.941 -4.410 1.00 23.04 H new ATOM 0 HA THR A 33 15.460 14.221 -3.868 1.00 45.42 H new ATOM 0 HB THR A 33 16.803 13.133 -6.319 1.00 3.04 H new ATOM 0 HG1 THR A 33 16.901 15.312 -7.175 1.00 44.24 H new ATOM 0 HG21 THR A 33 14.835 14.134 -7.418 1.00 13.13 H new ATOM 0 HG22 THR A 33 14.365 13.047 -6.089 1.00 13.13 H new ATOM 0 HG23 THR A 33 14.314 14.811 -5.857 1.00 13.13 H new ATOM 415 N ARG A 34 17.494 11.636 -4.261 1.00 64.13 N ATOM 416 CA ARG A 34 17.637 10.206 -4.013 1.00 14.33 C ATOM 417 C ARG A 34 17.210 9.857 -2.590 1.00 74.21 C ATOM 418 O ARG A 34 16.730 8.754 -2.329 1.00 3.42 O ATOM 419 CB ARG A 34 19.084 9.768 -4.244 1.00 51.34 C ATOM 420 CG ARG A 34 19.368 8.344 -3.797 1.00 61.30 C ATOM 421 CD ARG A 34 20.005 8.310 -2.417 1.00 25.02 C ATOM 422 NE ARG A 34 20.821 7.114 -2.219 1.00 54.44 N ATOM 423 CZ ARG A 34 20.316 5.890 -2.112 1.00 52.31 C ATOM 424 NH1 ARG A 34 21.123 4.852 -1.934 1.00 35.03 N ATOM 425 NH2 ARG A 34 19.005 5.701 -2.183 1.00 44.42 N ATOM 0 H ARG A 34 18.331 12.085 -4.633 1.00 64.13 H new ATOM 0 HA ARG A 34 16.989 9.675 -4.710 1.00 14.33 H new ATOM 0 HB2 ARG A 34 19.318 9.860 -5.305 1.00 51.34 H new ATOM 0 HB3 ARG A 34 19.750 10.447 -3.711 1.00 51.34 H new ATOM 0 HG2 ARG A 34 18.439 7.773 -3.784 1.00 61.30 H new ATOM 0 HG3 ARG A 34 20.029 7.861 -4.516 1.00 61.30 H new ATOM 0 HD2 ARG A 34 20.624 9.197 -2.281 1.00 25.02 H new ATOM 0 HD3 ARG A 34 19.225 8.346 -1.657 1.00 25.02 H new ATOM 0 HE ARG A 34 21.833 7.225 -2.160 1.00 54.44 H new ATOM 0 HH11 ARG A 34 22.132 4.994 -1.879 1.00 35.03 H new ATOM 0 HH12 ARG A 34 20.735 3.912 -1.852 1.00 35.03 H new ATOM 0 HH21 ARG A 34 18.382 6.497 -2.320 1.00 44.42 H new ATOM 0 HH22 ARG A 34 18.620 4.760 -2.101 1.00 44.42 H new ATOM 438 N ASN A 35 17.388 10.804 -1.675 1.00 30.33 N ATOM 439 CA ASN A 35 17.022 10.595 -0.278 1.00 43.43 C ATOM 440 C ASN A 35 15.534 10.853 -0.062 1.00 22.05 C ATOM 441 O ASN A 35 14.825 10.019 0.501 1.00 41.21 O ATOM 442 CB ASN A 35 17.847 11.511 0.629 1.00 62.14 C ATOM 443 CG ASN A 35 19.307 11.104 0.687 1.00 32.33 C ATOM 444 OD1 ASN A 35 20.197 12.051 0.414 1.00 1.34 O flip ATOM 445 ND2 ASN A 35 19.630 9.951 0.975 1.00 75.21 N flip ATOM 0 H ASN A 35 17.783 11.723 -1.875 1.00 30.33 H new ATOM 0 HA ASN A 35 17.234 9.556 -0.024 1.00 43.43 H new ATOM 0 HB2 ASN A 35 17.773 12.537 0.269 1.00 62.14 H new ATOM 0 HB3 ASN A 35 17.428 11.495 1.635 1.00 62.14 H new ATOM 0 HD21 ASN A 35 18.912 9.256 1.178 1.00 75.21 H new ATOM 0 HD22 ASN A 35 20.616 9.691 1.011 1.00 75.21 H new ATOM 452 N ALA A 36 15.068 12.013 -0.512 1.00 42.14 N ATOM 453 CA ALA A 36 13.665 12.380 -0.370 1.00 74.44 C ATOM 454 C ALA A 36 12.753 11.282 -0.910 1.00 44.41 C ATOM 455 O ALA A 36 11.651 11.075 -0.406 1.00 33.32 O ATOM 456 CB ALA A 36 13.388 13.696 -1.082 1.00 62.42 C ATOM 0 H ALA A 36 15.642 12.715 -0.978 1.00 42.14 H new ATOM 0 HA ALA A 36 13.453 12.503 0.692 1.00 74.44 H new ATOM 0 HB1 ALA A 36 12.336 13.957 -0.967 1.00 62.42 H new ATOM 0 HB2 ALA A 36 14.006 14.482 -0.648 1.00 62.42 H new ATOM 0 HB3 ALA A 36 13.623 13.593 -2.141 1.00 62.42 H new ATOM 462 N ASN A 37 13.222 10.584 -1.939 1.00 32.50 N ATOM 463 CA ASN A 37 12.448 9.508 -2.548 1.00 73.10 C ATOM 464 C ASN A 37 12.134 8.418 -1.527 1.00 52.33 C ATOM 465 O ASN A 37 10.975 8.053 -1.331 1.00 23.21 O ATOM 466 CB ASN A 37 13.211 8.909 -3.731 1.00 53.34 C ATOM 467 CG ASN A 37 13.081 9.749 -4.988 1.00 14.05 C ATOM 468 OD1 ASN A 37 13.138 10.978 -4.935 1.00 24.40 O ATOM 469 ND2 ASN A 37 12.904 9.088 -6.125 1.00 74.34 N ATOM 0 H ASN A 37 14.133 10.744 -2.368 1.00 32.50 H new ATOM 0 HA ASN A 37 11.508 9.928 -2.906 1.00 73.10 H new ATOM 0 HB2 ASN A 37 14.265 8.813 -3.469 1.00 53.34 H new ATOM 0 HB3 ASN A 37 12.838 7.904 -3.929 1.00 53.34 H new ATOM 0 HD21 ASN A 37 12.809 9.599 -7.003 1.00 74.34 H new ATOM 0 HD22 ASN A 37 12.863 8.069 -6.121 1.00 74.34 H new ATOM 476 N ALA A 38 13.174 7.904 -0.880 1.00 64.01 N ATOM 477 CA ALA A 38 13.010 6.858 0.122 1.00 11.41 C ATOM 478 C ALA A 38 12.047 7.297 1.220 1.00 13.00 C ATOM 479 O ALA A 38 11.422 6.467 1.878 1.00 32.24 O ATOM 480 CB ALA A 38 14.358 6.483 0.719 1.00 20.22 C ATOM 0 H ALA A 38 14.140 8.195 -1.032 1.00 64.01 H new ATOM 0 HA ALA A 38 12.586 5.982 -0.369 1.00 11.41 H new ATOM 0 HB1 ALA A 38 14.220 5.701 1.466 1.00 20.22 H new ATOM 0 HB2 ALA A 38 15.017 6.120 -0.070 1.00 20.22 H new ATOM 0 HB3 ALA A 38 14.804 7.359 1.189 1.00 20.22 H new ATOM 486 N ASN A 39 11.933 8.607 1.412 1.00 14.20 N ATOM 487 CA ASN A 39 11.046 9.156 2.432 1.00 70.13 C ATOM 488 C ASN A 39 9.584 8.988 2.029 1.00 20.42 C ATOM 489 O ASN A 39 8.717 8.771 2.876 1.00 53.14 O ATOM 490 CB ASN A 39 11.356 10.636 2.664 1.00 54.25 C ATOM 491 CG ASN A 39 11.310 11.013 4.132 1.00 43.43 C ATOM 492 OD1 ASN A 39 10.918 10.211 4.978 1.00 32.44 O ATOM 493 ND2 ASN A 39 11.713 12.241 4.440 1.00 73.13 N ATOM 0 H ASN A 39 12.443 9.308 0.875 1.00 14.20 H new ATOM 0 HA ASN A 39 11.214 8.607 3.358 1.00 70.13 H new ATOM 0 HB2 ASN A 39 12.344 10.865 2.264 1.00 54.25 H new ATOM 0 HB3 ASN A 39 10.640 11.245 2.113 1.00 54.25 H new ATOM 0 HD21 ASN A 39 11.705 12.552 5.411 1.00 73.13 H new ATOM 0 HD22 ASN A 39 12.030 12.873 3.705 1.00 73.13 H new ATOM 500 N VAL A 40 9.318 9.088 0.731 1.00 41.03 N ATOM 501 CA VAL A 40 7.962 8.945 0.215 1.00 51.32 C ATOM 502 C VAL A 40 7.549 7.479 0.152 1.00 63.01 C ATOM 503 O VAL A 40 6.370 7.150 0.276 1.00 22.44 O ATOM 504 CB VAL A 40 7.827 9.566 -1.189 1.00 30.25 C ATOM 505 CG1 VAL A 40 6.394 9.454 -1.686 1.00 61.05 C ATOM 506 CG2 VAL A 40 8.284 11.017 -1.175 1.00 72.32 C ATOM 0 H VAL A 40 10.024 9.268 0.017 1.00 41.03 H new ATOM 0 HA VAL A 40 7.304 9.475 0.904 1.00 51.32 H new ATOM 0 HB VAL A 40 8.468 9.014 -1.876 1.00 30.25 H new ATOM 0 HG11 VAL A 40 6.317 9.898 -2.679 1.00 61.05 H new ATOM 0 HG12 VAL A 40 6.107 8.404 -1.735 1.00 61.05 H new ATOM 0 HG13 VAL A 40 5.729 9.980 -1.001 1.00 61.05 H new ATOM 0 HG21 VAL A 40 8.182 11.440 -2.174 1.00 72.32 H new ATOM 0 HG22 VAL A 40 7.670 11.585 -0.476 1.00 72.32 H new ATOM 0 HG23 VAL A 40 9.328 11.067 -0.865 1.00 72.32 H new ATOM 516 N ALA A 41 8.529 6.602 -0.042 1.00 0.15 N ATOM 517 CA ALA A 41 8.268 5.170 -0.118 1.00 44.03 C ATOM 518 C ALA A 41 8.208 4.548 1.273 1.00 74.25 C ATOM 519 O ALA A 41 7.250 3.852 1.612 1.00 62.24 O ATOM 520 CB ALA A 41 9.335 4.484 -0.960 1.00 35.15 C ATOM 0 H ALA A 41 9.510 6.858 -0.149 1.00 0.15 H new ATOM 0 HA ALA A 41 7.297 5.027 -0.593 1.00 44.03 H new ATOM 0 HB1 ALA A 41 9.128 3.415 -1.009 1.00 35.15 H new ATOM 0 HB2 ALA A 41 9.328 4.901 -1.967 1.00 35.15 H new ATOM 0 HB3 ALA A 41 10.314 4.644 -0.508 1.00 35.15 H new ATOM 526 N LYS A 42 9.236 4.802 2.075 1.00 71.13 N ATOM 527 CA LYS A 42 9.300 4.267 3.430 1.00 41.52 C ATOM 528 C LYS A 42 8.027 4.594 4.204 1.00 21.32 C ATOM 529 O LYS A 42 7.596 3.824 5.063 1.00 14.03 O ATOM 530 CB LYS A 42 10.517 4.833 4.166 1.00 13.10 C ATOM 531 CG LYS A 42 10.353 6.283 4.586 1.00 2.43 C ATOM 532 CD LYS A 42 11.629 6.833 5.203 1.00 71.44 C ATOM 533 CE LYS A 42 11.989 6.099 6.485 1.00 22.42 C ATOM 534 NZ LYS A 42 12.715 6.978 7.443 1.00 40.44 N ATOM 0 H LYS A 42 10.037 5.375 1.810 1.00 71.13 H new ATOM 0 HA LYS A 42 9.395 3.183 3.363 1.00 41.52 H new ATOM 0 HB2 LYS A 42 10.710 4.227 5.051 1.00 13.10 H new ATOM 0 HB3 LYS A 42 11.393 4.747 3.523 1.00 13.10 H new ATOM 0 HG2 LYS A 42 10.078 6.885 3.720 1.00 2.43 H new ATOM 0 HG3 LYS A 42 9.536 6.365 5.303 1.00 2.43 H new ATOM 0 HD2 LYS A 42 12.448 6.743 4.489 1.00 71.44 H new ATOM 0 HD3 LYS A 42 11.504 7.895 5.413 1.00 71.44 H new ATOM 0 HE2 LYS A 42 11.081 5.722 6.955 1.00 22.42 H new ATOM 0 HE3 LYS A 42 12.607 5.233 6.246 1.00 22.42 H new ATOM 0 HZ1 LYS A 42 12.942 6.440 8.304 1.00 40.44 H new ATOM 0 HZ2 LYS A 42 13.595 7.318 7.004 1.00 40.44 H new ATOM 0 HZ3 LYS A 42 12.116 7.791 7.691 1.00 40.44 H new ATOM 547 N THR A 43 7.428 5.739 3.894 1.00 1.41 N ATOM 548 CA THR A 43 6.205 6.167 4.560 1.00 14.04 C ATOM 549 C THR A 43 4.981 5.494 3.948 1.00 2.42 C ATOM 550 O THR A 43 4.014 5.190 4.646 1.00 42.31 O ATOM 551 CB THR A 43 6.028 7.695 4.484 1.00 0.31 C ATOM 552 OG1 THR A 43 6.142 8.134 3.126 1.00 52.51 O ATOM 553 CG2 THR A 43 7.067 8.404 5.340 1.00 22.51 C ATOM 0 H THR A 43 7.771 6.387 3.185 1.00 1.41 H new ATOM 0 HA THR A 43 6.295 5.871 5.605 1.00 14.04 H new ATOM 0 HB THR A 43 5.037 7.943 4.864 1.00 0.31 H new ATOM 0 HG1 THR A 43 7.087 8.271 2.905 1.00 52.51 H new ATOM 0 HG21 THR A 43 6.922 9.482 5.270 1.00 22.51 H new ATOM 0 HG22 THR A 43 6.959 8.090 6.378 1.00 22.51 H new ATOM 0 HG23 THR A 43 8.066 8.149 4.986 1.00 22.51 H new ATOM 561 N ALA A 44 5.031 5.264 2.640 1.00 12.13 N ATOM 562 CA ALA A 44 3.927 4.625 1.935 1.00 62.41 C ATOM 563 C ALA A 44 3.983 3.108 2.088 1.00 12.41 C ATOM 564 O ALA A 44 3.808 2.579 3.186 1.00 3.15 O ATOM 565 CB ALA A 44 3.948 5.009 0.463 1.00 51.40 C ATOM 0 H ALA A 44 5.824 5.511 2.048 1.00 12.13 H new ATOM 0 HA ALA A 44 2.995 4.975 2.378 1.00 62.41 H new ATOM 0 HB1 ALA A 44 3.118 4.525 -0.051 1.00 51.40 H new ATOM 0 HB2 ALA A 44 3.852 6.091 0.368 1.00 51.40 H new ATOM 0 HB3 ALA A 44 4.889 4.687 0.016 1.00 51.40 H new