USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=11 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+ 168:sc= 0.681 (180deg=0.491) USER MOD Single : A 6 SER OG : rot -59:sc= 0.349 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0478 USER MOD Single : A 13 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.21) 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=-0.0046) USER MOD Single : A 16 ASN : amide:sc= -0.561 K(o=-0.56,f=-2.5!) 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= -0.15 X(o=-0.15,f=-0.15) USER MOD Single : A 29 ASN : amide:sc= -0.145 X(o=-0.14,f=-0.012) USER MOD Single : A 33 THR OG1 : rot -130:sc= -0.03 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0154 F(o=-1,f=-0.015) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.211 F(o=-0.55,f=0.21) USER MOD Single : A 39 ASN : amide:sc= 0.141 K(o=0.14,f=-0.47) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 99:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.816 0.371 -0.307 1.00 40.43 N ATOM 2 CA TRP A 1 1.738 0.369 -1.438 1.00 30.34 C ATOM 3 C TRP A 1 2.799 1.452 -1.277 1.00 71.13 C ATOM 4 O TRP A 1 2.479 2.623 -1.078 1.00 33.11 O ATOM 5 CB TRP A 1 0.974 0.576 -2.746 1.00 74.32 C ATOM 6 CG TRP A 1 0.063 -0.564 -3.089 1.00 32.23 C ATOM 7 CD1 TRP A 1 -1.059 -0.949 -2.411 1.00 63.31 C ATOM 8 CD2 TRP A 1 0.198 -1.467 -4.192 1.00 34.25 C ATOM 9 NE1 TRP A 1 -1.629 -2.037 -3.026 1.00 72.54 N ATOM 10 CE2 TRP A 1 -0.878 -2.374 -4.121 1.00 71.03 C ATOM 11 CE3 TRP A 1 1.121 -1.597 -5.233 1.00 13.15 C ATOM 12 CZ2 TRP A 1 -1.053 -3.395 -5.052 1.00 25.03 C ATOM 13 CZ3 TRP A 1 0.946 -2.611 -6.155 1.00 4.01 C ATOM 14 CH2 TRP A 1 -0.134 -3.499 -6.060 1.00 45.23 C ATOM 0 H1 TRP A 1 -0.006 -0.226 -0.528 1.00 40.43 H new ATOM 0 H2 TRP A 1 1.299 -0.003 0.535 1.00 40.43 H new ATOM 0 H3 TRP A 1 0.498 1.343 -0.120 1.00 40.43 H new ATOM 0 HA TRP A 1 2.236 -0.600 -1.467 1.00 30.34 H new ATOM 0 HB2 TRP A 1 0.387 1.492 -2.675 1.00 74.32 H new ATOM 0 HB3 TRP A 1 1.688 0.718 -3.557 1.00 74.32 H new ATOM 0 HD1 TRP A 1 -1.441 -0.469 -1.522 1.00 63.31 H new ATOM 0 HE1 TRP A 1 -2.475 -2.516 -2.717 1.00 72.54 H new ATOM 0 HE3 TRP A 1 1.956 -0.917 -5.315 1.00 13.15 H new ATOM 0 HZ2 TRP A 1 -1.885 -4.080 -4.981 1.00 25.03 H new ATOM 0 HZ3 TRP A 1 1.654 -2.721 -6.963 1.00 4.01 H new ATOM 0 HH2 TRP A 1 -0.243 -4.281 -6.797 1.00 45.23 H new ATOM 25 N GLY A 2 4.064 1.053 -1.366 1.00 3.10 N ATOM 26 CA GLY A 2 5.153 2.003 -1.228 1.00 72.14 C ATOM 27 C GLY A 2 6.186 1.864 -2.329 1.00 0.02 C ATOM 28 O GLY A 2 7.164 1.130 -2.183 1.00 41.14 O ATOM 0 H GLY A 2 4.354 0.089 -1.531 1.00 3.10 H new ATOM 0 HA2 GLY A 2 4.751 3.016 -1.237 1.00 72.14 H new ATOM 0 HA3 GLY A 2 5.635 1.860 -0.261 1.00 72.14 H new ATOM 32 N CYS A 3 5.969 2.569 -3.434 1.00 44.11 N ATOM 33 CA CYS A 3 6.888 2.520 -4.565 1.00 52.12 C ATOM 34 C CYS A 3 6.920 3.858 -5.298 1.00 3.43 C ATOM 35 O CYS A 3 5.924 4.283 -5.883 1.00 72.40 O ATOM 36 CB CYS A 3 6.480 1.407 -5.532 1.00 62.22 C ATOM 37 SG CYS A 3 7.797 0.192 -5.865 1.00 15.20 S ATOM 0 H CYS A 3 5.165 3.181 -3.570 1.00 44.11 H new ATOM 0 HA CYS A 3 7.887 2.312 -4.181 1.00 52.12 H new ATOM 0 HB2 CYS A 3 5.614 0.886 -5.125 1.00 62.22 H new ATOM 0 HB3 CYS A 3 6.167 1.856 -6.475 1.00 62.22 H new ATOM 42 N VAL A 4 8.073 4.519 -5.261 1.00 2.00 N ATOM 43 CA VAL A 4 8.237 5.808 -5.922 1.00 1.20 C ATOM 44 C VAL A 4 9.294 5.734 -7.018 1.00 24.43 C ATOM 45 O VAL A 4 10.238 4.947 -6.933 1.00 1.13 O ATOM 46 CB VAL A 4 8.631 6.908 -4.918 1.00 32.22 C ATOM 47 CG1 VAL A 4 10.016 6.641 -4.349 1.00 70.40 C ATOM 48 CG2 VAL A 4 8.571 8.277 -5.578 1.00 4.25 C ATOM 0 H VAL A 4 8.907 4.183 -4.780 1.00 2.00 H new ATOM 0 HA VAL A 4 7.274 6.060 -6.366 1.00 1.20 H new ATOM 0 HB VAL A 4 7.918 6.896 -4.094 1.00 32.22 H new ATOM 0 HG11 VAL A 4 10.277 7.428 -3.642 1.00 70.40 H new ATOM 0 HG12 VAL A 4 10.020 5.678 -3.838 1.00 70.40 H new ATOM 0 HG13 VAL A 4 10.745 6.625 -5.159 1.00 70.40 H new ATOM 0 HG21 VAL A 4 8.852 9.042 -4.855 1.00 4.25 H new ATOM 0 HG22 VAL A 4 9.260 8.305 -6.422 1.00 4.25 H new ATOM 0 HG23 VAL A 4 7.557 8.467 -5.931 1.00 4.25 H new ATOM 58 N CYS A 5 9.131 6.558 -8.047 1.00 60.21 N ATOM 59 CA CYS A 5 10.071 6.587 -9.161 1.00 70.41 C ATOM 60 C CYS A 5 10.324 8.019 -9.623 1.00 34.12 C ATOM 61 O CYS A 5 9.417 8.851 -9.622 1.00 51.41 O ATOM 62 CB CYS A 5 9.539 5.750 -10.326 1.00 71.22 C ATOM 63 SG CYS A 5 9.044 4.059 -9.862 1.00 51.14 S ATOM 0 H CYS A 5 8.356 7.215 -8.133 1.00 60.21 H new ATOM 0 HA CYS A 5 11.015 6.163 -8.818 1.00 70.41 H new ATOM 0 HB2 CYS A 5 8.682 6.261 -10.764 1.00 71.22 H new ATOM 0 HB3 CYS A 5 10.306 5.694 -11.099 1.00 71.22 H new ATOM 68 N SER A 6 11.562 8.298 -10.017 1.00 20.02 N ATOM 69 CA SER A 6 11.936 9.630 -10.478 1.00 34.01 C ATOM 70 C SER A 6 11.699 9.772 -11.978 1.00 62.44 C ATOM 71 O SER A 6 12.639 9.950 -12.752 1.00 71.12 O ATOM 72 CB SER A 6 13.404 9.912 -10.152 1.00 54.35 C ATOM 73 OG SER A 6 13.798 11.184 -10.638 1.00 22.20 O ATOM 0 H SER A 6 12.323 7.619 -10.026 1.00 20.02 H new ATOM 0 HA SER A 6 11.310 10.356 -9.959 1.00 34.01 H new ATOM 0 HB2 SER A 6 13.555 9.868 -9.073 1.00 54.35 H new ATOM 0 HB3 SER A 6 14.033 9.139 -10.594 1.00 54.35 H new ATOM 0 HG SER A 6 13.667 11.218 -11.609 1.00 22.20 H new ATOM 79 N GLY A 7 10.435 9.691 -12.382 1.00 70.34 N ATOM 80 CA GLY A 7 10.096 9.812 -13.788 1.00 63.54 C ATOM 81 C GLY A 7 8.601 9.750 -14.032 1.00 4.00 C ATOM 82 O GLY A 7 7.911 10.766 -13.954 1.00 73.12 O ATOM 0 H GLY A 7 9.640 9.544 -11.761 1.00 70.34 H new ATOM 0 HA2 GLY A 7 10.485 10.755 -14.172 1.00 63.54 H new ATOM 0 HA3 GLY A 7 10.585 9.014 -14.346 1.00 63.54 H new ATOM 86 N SER A 8 8.101 8.555 -14.329 1.00 55.33 N ATOM 87 CA SER A 8 6.678 8.366 -14.591 1.00 5.21 C ATOM 88 C SER A 8 6.085 7.330 -13.641 1.00 54.13 C ATOM 89 O SER A 8 6.800 6.705 -12.858 1.00 64.01 O ATOM 90 CB SER A 8 6.458 7.931 -16.041 1.00 25.10 C ATOM 91 OG SER A 8 5.712 8.900 -16.757 1.00 22.04 O ATOM 0 H SER A 8 8.659 7.704 -14.394 1.00 55.33 H new ATOM 0 HA SER A 8 6.173 9.318 -14.425 1.00 5.21 H new ATOM 0 HB2 SER A 8 7.421 7.777 -16.528 1.00 25.10 H new ATOM 0 HB3 SER A 8 5.934 6.976 -16.062 1.00 25.10 H new ATOM 0 HG SER A 8 5.587 8.599 -17.681 1.00 22.04 H new ATOM 97 N THR A 9 4.769 7.153 -13.716 1.00 41.05 N ATOM 98 CA THR A 9 4.077 6.195 -12.864 1.00 70.41 C ATOM 99 C THR A 9 4.254 4.771 -13.381 1.00 1.44 C ATOM 100 O THR A 9 4.406 3.832 -12.600 1.00 41.21 O ATOM 101 CB THR A 9 2.572 6.511 -12.770 1.00 24.24 C ATOM 102 OG1 THR A 9 2.329 7.861 -13.180 1.00 72.23 O ATOM 103 CG2 THR A 9 2.065 6.308 -11.350 1.00 31.10 C ATOM 0 H THR A 9 4.162 7.661 -14.359 1.00 41.05 H new ATOM 0 HA THR A 9 4.521 6.277 -11.872 1.00 70.41 H new ATOM 0 HB THR A 9 2.037 5.829 -13.431 1.00 24.24 H new ATOM 0 HG1 THR A 9 1.370 8.054 -13.119 1.00 72.23 H new ATOM 0 HG21 THR A 9 1.000 6.537 -11.308 1.00 31.10 H new ATOM 0 HG22 THR A 9 2.226 5.272 -11.051 1.00 31.10 H new ATOM 0 HG23 THR A 9 2.606 6.969 -10.673 1.00 31.10 H new ATOM 111 N ALA A 10 4.234 4.619 -14.701 1.00 0.13 N ATOM 112 CA ALA A 10 4.395 3.310 -15.321 1.00 43.12 C ATOM 113 C ALA A 10 5.684 2.639 -14.860 1.00 23.23 C ATOM 114 O ALA A 10 5.726 1.425 -14.656 1.00 51.31 O ATOM 115 CB ALA A 10 4.379 3.439 -16.837 1.00 74.12 C ATOM 0 H ALA A 10 4.108 5.386 -15.361 1.00 0.13 H new ATOM 0 HA ALA A 10 3.559 2.683 -15.011 1.00 43.12 H new ATOM 0 HB1 ALA A 10 4.500 2.454 -17.287 1.00 74.12 H new ATOM 0 HB2 ALA A 10 3.430 3.869 -17.156 1.00 74.12 H new ATOM 0 HB3 ALA A 10 5.196 4.087 -17.156 1.00 74.12 H new ATOM 121 N VAL A 11 6.736 3.436 -14.697 1.00 33.32 N ATOM 122 CA VAL A 11 8.027 2.918 -14.259 1.00 14.42 C ATOM 123 C VAL A 11 8.068 2.756 -12.744 1.00 20.15 C ATOM 124 O VAL A 11 8.768 1.889 -12.221 1.00 10.11 O ATOM 125 CB VAL A 11 9.179 3.842 -14.697 1.00 21.42 C ATOM 126 CG1 VAL A 11 8.973 5.248 -14.154 1.00 71.43 C ATOM 127 CG2 VAL A 11 10.516 3.276 -14.242 1.00 1.42 C ATOM 0 H VAL A 11 6.719 4.442 -14.862 1.00 33.32 H new ATOM 0 HA VAL A 11 8.154 1.943 -14.729 1.00 14.42 H new ATOM 0 HB VAL A 11 9.184 3.897 -15.786 1.00 21.42 H new ATOM 0 HG11 VAL A 11 9.797 5.886 -14.474 1.00 71.43 H new ATOM 0 HG12 VAL A 11 8.034 5.651 -14.533 1.00 71.43 H new ATOM 0 HG13 VAL A 11 8.941 5.216 -13.065 1.00 71.43 H new ATOM 0 HG21 VAL A 11 11.319 3.941 -14.559 1.00 1.42 H new ATOM 0 HG22 VAL A 11 10.524 3.190 -13.155 1.00 1.42 H new ATOM 0 HG23 VAL A 11 10.664 2.291 -14.685 1.00 1.42 H new ATOM 137 N ALA A 12 7.313 3.596 -12.043 1.00 73.40 N ATOM 138 CA ALA A 12 7.261 3.544 -10.587 1.00 71.42 C ATOM 139 C ALA A 12 6.714 2.204 -10.105 1.00 10.31 C ATOM 140 O ALA A 12 7.277 1.581 -9.206 1.00 12.00 O ATOM 141 CB ALA A 12 6.414 4.687 -10.048 1.00 70.21 C ATOM 0 H ALA A 12 6.729 4.321 -12.460 1.00 73.40 H new ATOM 0 HA ALA A 12 8.277 3.650 -10.208 1.00 71.42 H new ATOM 0 HB1 ALA A 12 6.384 4.636 -8.960 1.00 70.21 H new ATOM 0 HB2 ALA A 12 6.849 5.638 -10.355 1.00 70.21 H new ATOM 0 HB3 ALA A 12 5.401 4.607 -10.443 1.00 70.21 H new ATOM 146 N ASN A 13 5.613 1.768 -10.708 1.00 50.12 N ATOM 147 CA ASN A 13 4.989 0.503 -10.339 1.00 22.34 C ATOM 148 C ASN A 13 5.713 -0.671 -10.991 1.00 30.53 C ATOM 149 O ASN A 13 5.715 -1.783 -10.463 1.00 35.52 O ATOM 150 CB ASN A 13 3.515 0.498 -10.748 1.00 11.32 C ATOM 151 CG ASN A 13 3.323 0.173 -12.217 1.00 5.14 C ATOM 152 OD1 ASN A 13 3.094 -0.979 -12.584 1.00 31.42 O ATOM 153 ND2 ASN A 13 3.418 1.190 -13.065 1.00 12.41 N ATOM 0 H ASN A 13 5.135 2.272 -11.454 1.00 50.12 H new ATOM 0 HA ASN A 13 5.059 0.395 -9.257 1.00 22.34 H new ATOM 0 HB2 ASN A 13 2.976 -0.232 -10.144 1.00 11.32 H new ATOM 0 HB3 ASN A 13 3.078 1.474 -10.535 1.00 11.32 H new ATOM 0 HD21 ASN A 13 3.300 1.032 -14.066 1.00 12.41 H new ATOM 0 HD22 ASN A 13 3.609 2.129 -12.716 1.00 12.41 H new ATOM 160 N SER A 14 6.328 -0.416 -12.141 1.00 53.40 N ATOM 161 CA SER A 14 7.053 -1.452 -12.867 1.00 53.43 C ATOM 162 C SER A 14 8.067 -2.142 -11.960 1.00 71.15 C ATOM 163 O SER A 14 8.320 -3.340 -12.091 1.00 74.24 O ATOM 164 CB SER A 14 7.763 -0.851 -14.082 1.00 3.45 C ATOM 165 OG SER A 14 8.774 -1.720 -14.563 1.00 13.20 O ATOM 0 H SER A 14 6.339 0.500 -12.590 1.00 53.40 H new ATOM 0 HA SER A 14 6.332 -2.195 -13.208 1.00 53.43 H new ATOM 0 HB2 SER A 14 7.038 -0.659 -14.873 1.00 3.45 H new ATOM 0 HB3 SER A 14 8.202 0.109 -13.812 1.00 3.45 H new ATOM 0 HG SER A 14 9.212 -1.314 -15.340 1.00 13.20 H new ATOM 171 N HIS A 15 8.646 -1.377 -11.040 1.00 73.22 N ATOM 172 CA HIS A 15 9.633 -1.914 -10.110 1.00 74.31 C ATOM 173 C HIS A 15 8.975 -2.322 -8.795 1.00 54.42 C ATOM 174 O HIS A 15 8.995 -3.492 -8.416 1.00 40.24 O ATOM 175 CB HIS A 15 10.730 -0.883 -9.847 1.00 24.23 C ATOM 176 CG HIS A 15 12.114 -1.414 -10.061 1.00 44.23 C ATOM 177 ND1 HIS A 15 12.943 -1.794 -9.027 1.00 63.52 N ATOM 178 CD2 HIS A 15 12.814 -1.628 -11.200 1.00 53.13 C ATOM 179 CE1 HIS A 15 14.093 -2.218 -9.521 1.00 21.24 C ATOM 180 NE2 HIS A 15 14.040 -2.128 -10.837 1.00 41.23 N ATOM 0 H HIS A 15 8.449 -0.384 -10.919 1.00 73.22 H new ATOM 0 HA HIS A 15 10.079 -2.800 -10.563 1.00 74.31 H new ATOM 0 HB2 HIS A 15 10.574 -0.024 -10.500 1.00 24.23 H new ATOM 0 HB3 HIS A 15 10.642 -0.524 -8.822 1.00 24.23 H new ATOM 0 HD2 HIS A 15 12.472 -1.440 -12.207 1.00 53.13 H new ATOM 0 HE1 HIS A 15 14.934 -2.577 -8.946 1.00 21.24 H new ATOM 0 HE2 HIS A 15 14.788 -2.388 -11.480 1.00 41.23 H new ATOM 188 N ASN A 16 8.393 -1.347 -8.104 1.00 35.24 N ATOM 189 CA ASN A 16 7.730 -1.604 -6.830 1.00 73.52 C ATOM 190 C ASN A 16 8.652 -2.363 -5.880 1.00 40.43 C ATOM 191 O ASN A 16 9.846 -2.508 -6.142 1.00 54.01 O ATOM 192 CB ASN A 16 6.443 -2.401 -7.053 1.00 74.02 C ATOM 193 CG ASN A 16 5.329 -1.975 -6.115 1.00 64.34 C ATOM 194 OD1 ASN A 16 5.128 -2.576 -5.060 1.00 71.41 O ATOM 195 ND2 ASN A 16 4.600 -0.934 -6.498 1.00 0.53 N ATOM 0 H ASN A 16 8.367 -0.373 -8.404 1.00 35.24 H new ATOM 0 HA ASN A 16 7.482 -0.644 -6.378 1.00 73.52 H new ATOM 0 HB2 ASN A 16 6.114 -2.274 -8.084 1.00 74.02 H new ATOM 0 HB3 ASN A 16 6.647 -3.462 -6.912 1.00 74.02 H new ATOM 0 HD21 ASN A 16 3.837 -0.602 -5.909 1.00 0.53 H new ATOM 0 HD22 ASN A 16 4.803 -0.466 -7.381 1.00 0.53 H new ATOM 201 N ALA A 17 8.089 -2.844 -4.777 1.00 24.13 N ATOM 202 CA ALA A 17 8.860 -3.589 -3.789 1.00 71.42 C ATOM 203 C ALA A 17 7.944 -4.272 -2.779 1.00 53.02 C ATOM 204 O ALA A 17 8.038 -5.478 -2.557 1.00 71.30 O ATOM 205 CB ALA A 17 9.839 -2.667 -3.078 1.00 33.03 C ATOM 0 H ALA A 17 7.102 -2.731 -4.545 1.00 24.13 H new ATOM 0 HA ALA A 17 9.422 -4.363 -4.312 1.00 71.42 H new ATOM 0 HB1 ALA A 17 10.408 -3.237 -2.343 1.00 33.03 H new ATOM 0 HB2 ALA A 17 10.522 -2.230 -3.806 1.00 33.03 H new ATOM 0 HB3 ALA A 17 9.290 -1.872 -2.574 1.00 33.03 H new ATOM 211 N GLY A 18 7.057 -3.491 -2.169 1.00 22.21 N ATOM 212 CA GLY A 18 6.137 -4.038 -1.189 1.00 23.42 C ATOM 213 C GLY A 18 5.747 -3.025 -0.131 1.00 73.22 C ATOM 214 O GLY A 18 6.349 -1.958 -0.011 1.00 31.11 O ATOM 0 H GLY A 18 6.959 -2.490 -2.336 1.00 22.21 H new ATOM 0 HA2 GLY A 18 5.240 -4.393 -1.696 1.00 23.42 H new ATOM 0 HA3 GLY A 18 6.595 -4.903 -0.708 1.00 23.42 H new ATOM 218 N PRO A 19 4.714 -3.356 0.658 1.00 30.11 N ATOM 219 CA PRO A 19 4.220 -2.480 1.724 1.00 13.41 C ATOM 220 C PRO A 19 5.200 -2.371 2.887 1.00 63.13 C ATOM 221 O PRO A 19 5.293 -1.331 3.538 1.00 35.22 O ATOM 222 CB PRO A 19 2.928 -3.165 2.176 1.00 12.23 C ATOM 223 CG PRO A 19 3.116 -4.600 1.823 1.00 42.34 C ATOM 224 CD PRO A 19 3.950 -4.612 0.571 1.00 14.30 C ATOM 0 HA PRO A 19 4.077 -1.457 1.377 1.00 13.41 H new ATOM 0 HB2 PRO A 19 2.767 -3.039 3.247 1.00 12.23 H new ATOM 0 HB3 PRO A 19 2.059 -2.744 1.671 1.00 12.23 H new ATOM 0 HG2 PRO A 19 3.614 -5.138 2.629 1.00 42.34 H new ATOM 0 HG3 PRO A 19 2.157 -5.090 1.658 1.00 42.34 H new ATOM 0 HD2 PRO A 19 4.608 -5.481 0.534 1.00 14.30 H new ATOM 0 HD3 PRO A 19 3.330 -4.644 -0.325 1.00 14.30 H new ATOM 232 N ALA A 20 5.931 -3.452 3.141 1.00 2.41 N ATOM 233 CA ALA A 20 6.907 -3.476 4.224 1.00 72.32 C ATOM 234 C ALA A 20 8.311 -3.189 3.704 1.00 42.10 C ATOM 235 O ALA A 20 9.303 -3.580 4.319 1.00 5.44 O ATOM 236 CB ALA A 20 6.870 -4.820 4.936 1.00 24.24 C ATOM 0 H ALA A 20 5.866 -4.322 2.612 1.00 2.41 H new ATOM 0 HA ALA A 20 6.645 -2.693 4.935 1.00 72.32 H new ATOM 0 HB1 ALA A 20 7.603 -4.825 5.742 1.00 24.24 H new ATOM 0 HB2 ALA A 20 5.875 -4.986 5.349 1.00 24.24 H new ATOM 0 HB3 ALA A 20 7.105 -5.614 4.227 1.00 24.24 H new ATOM 242 N TYR A 21 8.388 -2.505 2.568 1.00 52.30 N ATOM 243 CA TYR A 21 9.671 -2.168 1.964 1.00 43.23 C ATOM 244 C TYR A 21 9.663 -0.740 1.427 1.00 53.20 C ATOM 245 O TYR A 21 8.669 -0.282 0.861 1.00 64.52 O ATOM 246 CB TYR A 21 10.000 -3.147 0.835 1.00 1.33 C ATOM 247 CG TYR A 21 10.126 -4.581 1.296 1.00 62.33 C ATOM 248 CD1 TYR A 21 11.348 -5.091 1.719 1.00 51.31 C ATOM 249 CD2 TYR A 21 9.025 -5.428 1.307 1.00 54.33 C ATOM 250 CE1 TYR A 21 11.468 -6.401 2.140 1.00 42.02 C ATOM 251 CE2 TYR A 21 9.135 -6.739 1.727 1.00 3.14 C ATOM 252 CZ TYR A 21 10.359 -7.221 2.143 1.00 41.13 C ATOM 253 OH TYR A 21 10.474 -8.527 2.561 1.00 12.21 O ATOM 0 H TYR A 21 7.576 -2.173 2.047 1.00 52.30 H new ATOM 0 HA TYR A 21 10.437 -2.242 2.736 1.00 43.23 H new ATOM 0 HB2 TYR A 21 9.222 -3.086 0.074 1.00 1.33 H new ATOM 0 HB3 TYR A 21 10.934 -2.843 0.362 1.00 1.33 H new ATOM 0 HD1 TYR A 21 12.219 -4.452 1.718 1.00 51.31 H new ATOM 0 HD2 TYR A 21 8.065 -5.054 0.981 1.00 54.33 H new ATOM 0 HE1 TYR A 21 12.425 -6.781 2.465 1.00 42.02 H new ATOM 0 HE2 TYR A 21 8.268 -7.383 1.730 1.00 3.14 H new ATOM 0 HH TYR A 21 9.600 -8.967 2.503 1.00 12.21 H new ATOM 263 N CYS A 22 10.777 -0.040 1.609 1.00 44.34 N ATOM 264 CA CYS A 22 10.901 1.336 1.144 1.00 41.44 C ATOM 265 C CYS A 22 11.964 1.449 0.054 1.00 33.01 C ATOM 266 O CYS A 22 13.134 1.138 0.278 1.00 75.50 O ATOM 267 CB CYS A 22 11.252 2.262 2.311 1.00 74.44 C ATOM 268 SG CYS A 22 9.927 2.429 3.550 1.00 2.22 S ATOM 0 H CYS A 22 11.608 -0.403 2.076 1.00 44.34 H new ATOM 0 HA CYS A 22 9.941 1.638 0.724 1.00 41.44 H new ATOM 0 HB2 CYS A 22 12.149 1.886 2.802 1.00 74.44 H new ATOM 0 HB3 CYS A 22 11.494 3.249 1.918 1.00 74.44 H new ATOM 273 N VAL A 23 11.548 1.897 -1.126 1.00 72.34 N ATOM 274 CA VAL A 23 12.463 2.052 -2.251 1.00 10.13 C ATOM 275 C VAL A 23 12.339 3.438 -2.873 1.00 14.30 C ATOM 276 O VAL A 23 11.235 3.928 -3.108 1.00 52.01 O ATOM 277 CB VAL A 23 12.205 0.989 -3.335 1.00 40.54 C ATOM 278 CG1 VAL A 23 13.253 1.082 -4.434 1.00 24.24 C ATOM 279 CG2 VAL A 23 12.184 -0.403 -2.723 1.00 2.35 C ATOM 0 H VAL A 23 10.583 2.159 -1.328 1.00 72.34 H new ATOM 0 HA VAL A 23 13.472 1.922 -1.859 1.00 10.13 H new ATOM 0 HB VAL A 23 11.228 1.179 -3.780 1.00 40.54 H new ATOM 0 HG11 VAL A 23 13.055 0.323 -5.191 1.00 24.24 H new ATOM 0 HG12 VAL A 23 13.213 2.070 -4.892 1.00 24.24 H new ATOM 0 HG13 VAL A 23 14.243 0.919 -4.008 1.00 24.24 H new ATOM 0 HG21 VAL A 23 12.000 -1.141 -3.504 1.00 2.35 H new ATOM 0 HG22 VAL A 23 13.144 -0.607 -2.250 1.00 2.35 H new ATOM 0 HG23 VAL A 23 11.392 -0.460 -1.976 1.00 2.35 H new ATOM 289 N GLY A 24 13.480 4.067 -3.138 1.00 61.33 N ATOM 290 CA GLY A 24 13.477 5.391 -3.732 1.00 2.13 C ATOM 291 C GLY A 24 14.398 5.491 -4.931 1.00 62.24 C ATOM 292 O GLY A 24 15.621 5.505 -4.785 1.00 33.31 O ATOM 0 H GLY A 24 14.406 3.683 -2.952 1.00 61.33 H new ATOM 0 HA2 GLY A 24 12.462 5.647 -4.035 1.00 2.13 H new ATOM 0 HA3 GLY A 24 13.780 6.122 -2.983 1.00 2.13 H new ATOM 296 N TYR A 25 13.812 5.559 -6.121 1.00 73.23 N ATOM 297 CA TYR A 25 14.588 5.653 -7.352 1.00 1.42 C ATOM 298 C TYR A 25 15.100 7.075 -7.565 1.00 61.40 C ATOM 299 O TYR A 25 14.326 8.032 -7.573 1.00 74.10 O ATOM 300 CB TYR A 25 13.740 5.220 -8.549 1.00 64.20 C ATOM 301 CG TYR A 25 14.552 4.918 -9.788 1.00 44.44 C ATOM 302 CD1 TYR A 25 15.531 3.932 -9.778 1.00 43.34 C ATOM 303 CD2 TYR A 25 14.341 5.620 -10.969 1.00 25.01 C ATOM 304 CE1 TYR A 25 16.276 3.654 -10.908 1.00 62.20 C ATOM 305 CE2 TYR A 25 15.080 5.347 -12.104 1.00 5.24 C ATOM 306 CZ TYR A 25 16.047 4.364 -12.068 1.00 73.52 C ATOM 307 OH TYR A 25 16.786 4.090 -13.196 1.00 70.21 O ATOM 0 H TYR A 25 12.801 5.551 -6.259 1.00 73.23 H new ATOM 0 HA TYR A 25 15.446 4.986 -7.263 1.00 1.42 H new ATOM 0 HB2 TYR A 25 13.166 4.334 -8.276 1.00 64.20 H new ATOM 0 HB3 TYR A 25 13.022 6.007 -8.778 1.00 64.20 H new ATOM 0 HD1 TYR A 25 15.713 3.373 -8.872 1.00 43.34 H new ATOM 0 HD2 TYR A 25 13.586 6.392 -11.000 1.00 25.01 H new ATOM 0 HE1 TYR A 25 17.034 2.885 -10.883 1.00 62.20 H new ATOM 0 HE2 TYR A 25 14.902 5.900 -13.014 1.00 5.24 H new ATOM 0 HH TYR A 25 16.499 4.678 -13.926 1.00 70.21 H new ATOM 317 N CYS A 26 16.411 7.204 -7.738 1.00 42.32 N ATOM 318 CA CYS A 26 17.030 8.507 -7.952 1.00 13.00 C ATOM 319 C CYS A 26 17.934 8.485 -9.181 1.00 24.43 C ATOM 320 O CYS A 26 18.457 7.438 -9.561 1.00 31.20 O ATOM 321 CB CYS A 26 17.836 8.921 -6.719 1.00 73.31 C ATOM 322 SG CYS A 26 16.826 9.194 -5.228 1.00 33.02 S ATOM 0 H CYS A 26 17.066 6.422 -7.734 1.00 42.32 H new ATOM 0 HA CYS A 26 16.236 9.235 -8.120 1.00 13.00 H new ATOM 0 HB2 CYS A 26 18.577 8.150 -6.507 1.00 73.31 H new ATOM 0 HB3 CYS A 26 18.384 9.836 -6.946 1.00 73.31 H new ATOM 327 N GLY A 27 18.115 9.649 -9.798 1.00 33.35 N ATOM 328 CA GLY A 27 18.956 9.741 -10.976 1.00 42.12 C ATOM 329 C GLY A 27 20.232 10.517 -10.718 1.00 43.31 C ATOM 330 O GLY A 27 20.960 10.230 -9.769 1.00 64.52 O ATOM 0 H GLY A 27 17.694 10.530 -9.502 1.00 33.35 H new ATOM 0 HA2 GLY A 27 19.208 8.737 -11.318 1.00 42.12 H new ATOM 0 HA3 GLY A 27 18.399 10.221 -11.780 1.00 42.12 H new ATOM 334 N ASN A 28 20.505 11.504 -11.566 1.00 70.21 N ATOM 335 CA ASN A 28 21.704 12.322 -11.426 1.00 52.53 C ATOM 336 C ASN A 28 21.343 13.752 -11.035 1.00 43.41 C ATOM 337 O ASN A 28 21.993 14.706 -11.462 1.00 73.14 O ATOM 338 CB ASN A 28 22.500 12.325 -12.733 1.00 24.55 C ATOM 339 CG ASN A 28 21.608 12.432 -13.954 1.00 11.22 C ATOM 340 OD1 ASN A 28 21.195 11.423 -14.526 1.00 1.14 O ATOM 341 ND2 ASN A 28 21.306 13.660 -14.360 1.00 3.14 N ATOM 0 H ASN A 28 19.912 11.756 -12.357 1.00 70.21 H new ATOM 0 HA ASN A 28 22.318 11.891 -10.635 1.00 52.53 H new ATOM 0 HB2 ASN A 28 23.202 13.159 -12.725 1.00 24.55 H new ATOM 0 HB3 ASN A 28 23.091 11.411 -12.797 1.00 24.55 H new ATOM 0 HD21 ASN A 28 20.709 13.795 -15.176 1.00 3.14 H new ATOM 0 HD22 ASN A 28 21.671 14.468 -13.856 1.00 3.14 H new ATOM 348 N ASN A 29 20.303 13.893 -10.219 1.00 65.33 N ATOM 349 CA ASN A 29 19.856 15.206 -9.770 1.00 42.21 C ATOM 350 C ASN A 29 20.620 15.644 -8.524 1.00 42.22 C ATOM 351 O ASN A 29 20.963 16.816 -8.374 1.00 24.14 O ATOM 352 CB ASN A 29 18.354 15.185 -9.480 1.00 22.33 C ATOM 353 CG ASN A 29 17.577 14.389 -10.511 1.00 23.35 C ATOM 354 OD1 ASN A 29 17.631 14.680 -11.705 1.00 51.24 O ATOM 355 ND2 ASN A 29 16.850 13.377 -10.051 1.00 54.33 N ATOM 0 H ASN A 29 19.754 13.114 -9.855 1.00 65.33 H new ATOM 0 HA ASN A 29 20.055 15.922 -10.567 1.00 42.21 H new ATOM 0 HB2 ASN A 29 18.184 14.758 -8.492 1.00 22.33 H new ATOM 0 HB3 ASN A 29 17.977 16.208 -9.455 1.00 22.33 H new ATOM 0 HD21 ASN A 29 16.306 12.805 -10.697 1.00 54.33 H new ATOM 0 HD22 ASN A 29 16.835 13.172 -9.052 1.00 54.33 H new ATOM 362 N GLY A 30 20.884 14.693 -7.633 1.00 53.01 N ATOM 363 CA GLY A 30 21.606 15.000 -6.412 1.00 74.11 C ATOM 364 C GLY A 30 21.280 14.036 -5.288 1.00 42.04 C ATOM 365 O GLY A 30 20.248 13.365 -5.315 1.00 42.23 O ATOM 0 H GLY A 30 20.611 13.716 -7.735 1.00 53.01 H new ATOM 0 HA2 GLY A 30 22.677 14.973 -6.610 1.00 74.11 H new ATOM 0 HA3 GLY A 30 21.366 16.015 -6.097 1.00 74.11 H new ATOM 369 N VAL A 31 22.163 13.965 -4.298 1.00 24.35 N ATOM 370 CA VAL A 31 21.965 13.075 -3.159 1.00 44.24 C ATOM 371 C VAL A 31 20.635 13.354 -2.469 1.00 1.21 C ATOM 372 O VAL A 31 19.941 12.433 -2.039 1.00 60.31 O ATOM 373 CB VAL A 31 23.104 13.216 -2.132 1.00 1.41 C ATOM 374 CG1 VAL A 31 22.932 12.212 -1.002 1.00 51.24 C ATOM 375 CG2 VAL A 31 24.456 13.044 -2.808 1.00 73.12 C ATOM 0 H VAL A 31 23.023 14.513 -4.261 1.00 24.35 H new ATOM 0 HA VAL A 31 21.962 12.057 -3.549 1.00 44.24 H new ATOM 0 HB VAL A 31 23.062 14.218 -1.705 1.00 1.41 H new ATOM 0 HG11 VAL A 31 23.746 12.327 -0.286 1.00 51.24 H new ATOM 0 HG12 VAL A 31 21.980 12.388 -0.500 1.00 51.24 H new ATOM 0 HG13 VAL A 31 22.946 11.201 -1.408 1.00 51.24 H new ATOM 0 HG21 VAL A 31 25.249 13.147 -2.067 1.00 73.12 H new ATOM 0 HG22 VAL A 31 24.512 12.056 -3.264 1.00 73.12 H new ATOM 0 HG23 VAL A 31 24.578 13.806 -3.578 1.00 73.12 H new ATOM 385 N VAL A 32 20.285 14.632 -2.366 1.00 14.31 N ATOM 386 CA VAL A 32 19.036 15.034 -1.729 1.00 20.41 C ATOM 387 C VAL A 32 17.848 14.294 -2.333 1.00 70.15 C ATOM 388 O VAL A 32 17.073 13.653 -1.622 1.00 40.51 O ATOM 389 CB VAL A 32 18.802 16.550 -1.858 1.00 41.53 C ATOM 390 CG1 VAL A 32 17.509 16.952 -1.167 1.00 15.55 C ATOM 391 CG2 VAL A 32 19.983 17.322 -1.289 1.00 21.24 C ATOM 0 H VAL A 32 20.849 15.407 -2.715 1.00 14.31 H new ATOM 0 HA VAL A 32 19.122 14.776 -0.673 1.00 20.41 H new ATOM 0 HB VAL A 32 18.712 16.797 -2.916 1.00 41.53 H new ATOM 0 HG11 VAL A 32 17.361 18.027 -1.269 1.00 15.55 H new ATOM 0 HG12 VAL A 32 16.672 16.425 -1.626 1.00 15.55 H new ATOM 0 HG13 VAL A 32 17.565 16.692 -0.110 1.00 15.55 H new ATOM 0 HG21 VAL A 32 19.800 18.392 -1.389 1.00 21.24 H new ATOM 0 HG22 VAL A 32 20.108 17.072 -0.235 1.00 21.24 H new ATOM 0 HG23 VAL A 32 20.888 17.056 -1.835 1.00 21.24 H new ATOM 401 N THR A 33 17.710 14.385 -3.653 1.00 13.54 N ATOM 402 CA THR A 33 16.616 13.726 -4.354 1.00 72.30 C ATOM 403 C THR A 33 16.550 12.244 -4.001 1.00 3.32 C ATOM 404 O THR A 33 15.484 11.719 -3.681 1.00 55.25 O ATOM 405 CB THR A 33 16.758 13.872 -5.881 1.00 22.02 C ATOM 406 OG1 THR A 33 17.349 15.137 -6.199 1.00 30.02 O ATOM 407 CG2 THR A 33 15.404 13.753 -6.564 1.00 65.44 C ATOM 0 H THR A 33 18.343 14.909 -4.257 1.00 13.54 H new ATOM 0 HA THR A 33 15.696 14.215 -4.034 1.00 72.30 H new ATOM 0 HB THR A 33 17.401 13.070 -6.243 1.00 22.02 H new ATOM 0 HG1 THR A 33 16.811 15.587 -6.883 1.00 30.02 H new ATOM 0 HG21 THR A 33 15.529 13.859 -7.642 1.00 65.44 H new ATOM 0 HG22 THR A 33 14.970 12.778 -6.344 1.00 65.44 H new ATOM 0 HG23 THR A 33 14.741 14.537 -6.197 1.00 65.44 H new ATOM 415 N ARG A 34 17.697 11.575 -4.060 1.00 2.45 N ATOM 416 CA ARG A 34 17.769 10.153 -3.746 1.00 3.40 C ATOM 417 C ARG A 34 17.134 9.863 -2.390 1.00 35.24 C ATOM 418 O ARG A 34 16.596 8.779 -2.164 1.00 44.34 O ATOM 419 CB ARG A 34 19.224 9.682 -3.751 1.00 25.53 C ATOM 420 CG ARG A 34 19.408 8.269 -3.220 1.00 44.12 C ATOM 421 CD ARG A 34 20.059 8.271 -1.846 1.00 22.42 C ATOM 422 NE ARG A 34 21.479 7.934 -1.912 1.00 33.40 N ATOM 423 CZ ARG A 34 21.933 6.703 -2.120 1.00 31.21 C ATOM 424 NH1 ARG A 34 23.239 6.476 -2.167 1.00 64.51 N ATOM 425 NH2 ARG A 34 21.084 5.698 -2.281 1.00 75.45 N ATOM 0 H ARG A 34 18.589 11.995 -4.322 1.00 2.45 H new ATOM 0 HA ARG A 34 17.215 9.609 -4.511 1.00 3.40 H new ATOM 0 HB2 ARG A 34 19.610 9.732 -4.769 1.00 25.53 H new ATOM 0 HB3 ARG A 34 19.821 10.368 -3.150 1.00 25.53 H new ATOM 0 HG2 ARG A 34 18.440 7.771 -3.164 1.00 44.12 H new ATOM 0 HG3 ARG A 34 20.022 7.695 -3.914 1.00 44.12 H new ATOM 0 HD2 ARG A 34 19.941 9.254 -1.390 1.00 22.42 H new ATOM 0 HD3 ARG A 34 19.547 7.557 -1.201 1.00 22.42 H new ATOM 0 HE ARG A 34 22.159 8.685 -1.792 1.00 33.40 H new ATOM 0 HH11 ARG A 34 23.895 7.247 -2.043 1.00 64.51 H new ATOM 0 HH12 ARG A 34 23.587 5.531 -2.327 1.00 64.51 H new ATOM 0 HH21 ARG A 34 20.079 5.869 -2.245 1.00 75.45 H new ATOM 0 HH22 ARG A 34 21.436 4.754 -2.441 1.00 75.45 H new ATOM 438 N ASN A 35 17.199 10.839 -1.490 1.00 25.33 N ATOM 439 CA ASN A 35 16.631 10.687 -0.155 1.00 43.31 C ATOM 440 C ASN A 35 15.132 10.972 -0.166 1.00 64.45 C ATOM 441 O ASN A 35 14.350 10.257 0.459 1.00 20.21 O ATOM 442 CB ASN A 35 17.332 11.625 0.830 1.00 42.33 C ATOM 443 CG ASN A 35 18.779 11.237 1.068 1.00 14.13 C ATOM 444 OD1 ASN A 35 19.697 12.122 0.700 1.00 22.00 O flip ATOM 445 ND2 ASN A 35 19.066 10.154 1.578 1.00 2.50 N flip ATOM 0 H ASN A 35 17.639 11.743 -1.661 1.00 25.33 H new ATOM 0 HA ASN A 35 16.785 9.656 0.163 1.00 43.31 H new ATOM 0 HB2 ASN A 35 17.290 12.645 0.448 1.00 42.33 H new ATOM 0 HB3 ASN A 35 16.796 11.617 1.779 1.00 42.33 H new ATOM 0 HD21 ASN A 35 18.327 9.504 1.845 1.00 2.50 H new ATOM 0 HD22 ASN A 35 20.043 9.906 1.733 1.00 2.50 H new ATOM 452 N ALA A 36 14.740 12.020 -0.883 1.00 30.02 N ATOM 453 CA ALA A 36 13.335 12.397 -0.978 1.00 43.42 C ATOM 454 C ALA A 36 12.484 11.227 -1.458 1.00 33.25 C ATOM 455 O ALA A 36 11.422 10.951 -0.901 1.00 21.53 O ATOM 456 CB ALA A 36 13.171 13.589 -1.910 1.00 60.33 C ATOM 0 H ALA A 36 15.375 12.623 -1.406 1.00 30.02 H new ATOM 0 HA ALA A 36 12.991 12.678 0.018 1.00 43.42 H new ATOM 0 HB1 ALA A 36 12.117 13.860 -1.972 1.00 60.33 H new ATOM 0 HB2 ALA A 36 13.741 14.434 -1.524 1.00 60.33 H new ATOM 0 HB3 ALA A 36 13.537 13.328 -2.903 1.00 60.33 H new ATOM 462 N ASN A 37 12.956 10.543 -2.494 1.00 63.43 N ATOM 463 CA ASN A 37 12.237 9.402 -3.049 1.00 72.05 C ATOM 464 C ASN A 37 12.005 8.334 -1.984 1.00 51.45 C ATOM 465 O ASN A 37 10.866 7.967 -1.697 1.00 61.23 O ATOM 466 CB ASN A 37 13.014 8.805 -4.225 1.00 15.41 C ATOM 467 CG ASN A 37 12.811 9.588 -5.508 1.00 63.12 C ATOM 468 OD1 ASN A 37 12.005 9.044 -6.412 1.00 75.24 O flip ATOM 469 ND2 ASN A 37 13.374 10.669 -5.684 1.00 33.41 N flip ATOM 0 H ASN A 37 13.834 10.759 -2.967 1.00 63.43 H new ATOM 0 HA ASN A 37 11.268 9.753 -3.403 1.00 72.05 H new ATOM 0 HB2 ASN A 37 14.076 8.781 -3.981 1.00 15.41 H new ATOM 0 HB3 ASN A 37 12.699 7.773 -4.379 1.00 15.41 H new ATOM 0 HD21 ASN A 37 13.985 11.049 -4.961 1.00 33.41 H new ATOM 0 HD22 ASN A 37 13.229 11.184 -6.552 1.00 33.41 H new ATOM 476 N ALA A 38 13.093 7.841 -1.402 1.00 11.40 N ATOM 477 CA ALA A 38 13.008 6.818 -0.367 1.00 43.41 C ATOM 478 C ALA A 38 12.146 7.288 0.800 1.00 60.23 C ATOM 479 O ALA A 38 11.566 6.477 1.520 1.00 34.01 O ATOM 480 CB ALA A 38 14.400 6.444 0.120 1.00 63.01 C ATOM 0 H ALA A 38 14.043 8.133 -1.629 1.00 11.40 H new ATOM 0 HA ALA A 38 12.537 5.936 -0.800 1.00 43.41 H new ATOM 0 HB1 ALA A 38 14.322 5.679 0.893 1.00 63.01 H new ATOM 0 HB2 ALA A 38 14.986 6.058 -0.714 1.00 63.01 H new ATOM 0 HB3 ALA A 38 14.891 7.326 0.531 1.00 63.01 H new ATOM 486 N ASN A 39 12.068 8.602 0.980 1.00 14.23 N ATOM 487 CA ASN A 39 11.277 9.179 2.061 1.00 12.33 C ATOM 488 C ASN A 39 9.785 8.998 1.800 1.00 14.12 C ATOM 489 O ASN A 39 8.990 8.877 2.733 1.00 3.50 O ATOM 490 CB ASN A 39 11.601 10.666 2.221 1.00 41.01 C ATOM 491 CG ASN A 39 12.496 10.938 3.415 1.00 62.44 C ATOM 492 OD1 ASN A 39 12.094 10.747 4.562 1.00 14.33 O ATOM 493 ND2 ASN A 39 13.718 11.385 3.148 1.00 13.32 N ATOM 0 H ASN A 39 12.542 9.287 0.392 1.00 14.23 H new ATOM 0 HA ASN A 39 11.533 8.657 2.983 1.00 12.33 H new ATOM 0 HB2 ASN A 39 12.088 11.028 1.316 1.00 41.01 H new ATOM 0 HB3 ASN A 39 10.673 11.227 2.331 1.00 41.01 H new ATOM 0 HD21 ASN A 39 14.366 11.584 3.910 1.00 13.32 H new ATOM 0 HD22 ASN A 39 14.008 11.529 2.181 1.00 13.32 H new ATOM 500 N VAL A 40 9.410 8.979 0.525 1.00 45.22 N ATOM 501 CA VAL A 40 8.014 8.811 0.140 1.00 22.11 C ATOM 502 C VAL A 40 7.585 7.352 0.252 1.00 3.22 C ATOM 503 O VAL A 40 6.428 7.056 0.546 1.00 32.15 O ATOM 504 CB VAL A 40 7.766 9.298 -1.300 1.00 2.32 C ATOM 505 CG1 VAL A 40 6.287 9.215 -1.644 1.00 50.34 C ATOM 506 CG2 VAL A 40 8.285 10.717 -1.478 1.00 52.14 C ATOM 0 H VAL A 40 10.054 9.078 -0.259 1.00 45.22 H new ATOM 0 HA VAL A 40 7.421 9.415 0.827 1.00 22.11 H new ATOM 0 HB VAL A 40 8.310 8.648 -1.985 1.00 2.32 H new ATOM 0 HG11 VAL A 40 6.131 9.563 -2.665 1.00 50.34 H new ATOM 0 HG12 VAL A 40 5.951 8.182 -1.557 1.00 50.34 H new ATOM 0 HG13 VAL A 40 5.718 9.841 -0.956 1.00 50.34 H new ATOM 0 HG21 VAL A 40 8.102 11.046 -2.501 1.00 52.14 H new ATOM 0 HG22 VAL A 40 7.770 11.382 -0.785 1.00 52.14 H new ATOM 0 HG23 VAL A 40 9.356 10.741 -1.275 1.00 52.14 H new ATOM 516 N ALA A 41 8.527 6.445 0.016 1.00 71.50 N ATOM 517 CA ALA A 41 8.247 5.016 0.093 1.00 43.01 C ATOM 518 C ALA A 41 8.353 4.513 1.528 1.00 33.44 C ATOM 519 O ALA A 41 7.443 3.855 2.035 1.00 3.45 O ATOM 520 CB ALA A 41 9.197 4.243 -0.811 1.00 14.04 C ATOM 0 H ALA A 41 9.490 6.674 -0.230 1.00 71.50 H new ATOM 0 HA ALA A 41 7.225 4.852 -0.247 1.00 43.01 H new ATOM 0 HB1 ALA A 41 8.977 3.178 -0.744 1.00 14.04 H new ATOM 0 HB2 ALA A 41 9.070 4.576 -1.841 1.00 14.04 H new ATOM 0 HB3 ALA A 41 10.225 4.422 -0.496 1.00 14.04 H new ATOM 526 N LYS A 42 9.468 4.824 2.179 1.00 4.23 N ATOM 527 CA LYS A 42 9.693 4.404 3.557 1.00 5.24 C ATOM 528 C LYS A 42 8.557 4.872 4.461 1.00 22.22 C ATOM 529 O LYS A 42 8.271 4.254 5.487 1.00 21.23 O ATOM 530 CB LYS A 42 11.026 4.956 4.069 1.00 62.30 C ATOM 531 CG LYS A 42 10.994 6.445 4.366 1.00 24.23 C ATOM 532 CD LYS A 42 10.807 6.713 5.850 1.00 4.41 C ATOM 533 CE LYS A 42 11.664 7.880 6.318 1.00 61.03 C ATOM 534 NZ LYS A 42 11.753 7.943 7.803 1.00 61.52 N ATOM 0 H LYS A 42 10.231 5.366 1.774 1.00 4.23 H new ATOM 0 HA LYS A 42 9.725 3.315 3.578 1.00 5.24 H new ATOM 0 HB2 LYS A 42 11.308 4.419 4.975 1.00 62.30 H new ATOM 0 HB3 LYS A 42 11.800 4.759 3.328 1.00 62.30 H new ATOM 0 HG2 LYS A 42 11.922 6.905 4.026 1.00 24.23 H new ATOM 0 HG3 LYS A 42 10.183 6.911 3.806 1.00 24.23 H new ATOM 0 HD2 LYS A 42 9.758 6.927 6.053 1.00 4.41 H new ATOM 0 HD3 LYS A 42 11.066 5.819 6.418 1.00 4.41 H new ATOM 0 HE2 LYS A 42 12.665 7.786 5.898 1.00 61.03 H new ATOM 0 HE3 LYS A 42 11.245 8.813 5.939 1.00 61.03 H new ATOM 0 HZ1 LYS A 42 12.345 8.751 8.081 1.00 61.52 H new ATOM 0 HZ2 LYS A 42 10.800 8.058 8.203 1.00 61.52 H new ATOM 0 HZ3 LYS A 42 12.176 7.064 8.163 1.00 61.52 H new ATOM 547 N THR A 43 7.911 5.967 4.073 1.00 33.13 N ATOM 548 CA THR A 43 6.806 6.517 4.848 1.00 34.21 C ATOM 549 C THR A 43 5.472 5.937 4.391 1.00 12.04 C ATOM 550 O THR A 43 4.512 5.884 5.160 1.00 71.34 O ATOM 551 CB THR A 43 6.750 8.052 4.736 1.00 3.12 C ATOM 552 OG1 THR A 43 7.966 8.623 5.231 1.00 4.54 O ATOM 553 CG2 THR A 43 5.568 8.609 5.515 1.00 43.20 C ATOM 0 H THR A 43 8.134 6.490 3.226 1.00 33.13 H new ATOM 0 HA THR A 43 6.982 6.242 5.888 1.00 34.21 H new ATOM 0 HB THR A 43 6.627 8.314 3.685 1.00 3.12 H new ATOM 0 HG1 THR A 43 8.556 8.839 4.479 1.00 4.54 H new ATOM 0 HG21 THR A 43 5.549 9.695 5.421 1.00 43.20 H new ATOM 0 HG22 THR A 43 4.642 8.194 5.117 1.00 43.20 H new ATOM 0 HG23 THR A 43 5.665 8.337 6.566 1.00 43.20 H new ATOM 561 N ALA A 44 5.419 5.503 3.136 1.00 22.04 N ATOM 562 CA ALA A 44 4.203 4.924 2.579 1.00 42.34 C ATOM 563 C ALA A 44 3.821 3.641 3.309 1.00 53.42 C ATOM 564 O ALA A 44 4.044 2.539 2.806 1.00 50.51 O ATOM 565 CB ALA A 44 4.381 4.655 1.092 1.00 70.43 C ATOM 0 H ALA A 44 6.204 5.541 2.486 1.00 22.04 H new ATOM 0 HA ALA A 44 3.393 5.641 2.713 1.00 42.34 H new ATOM 0 HB1 ALA A 44 3.465 4.223 0.688 1.00 70.43 H new ATOM 0 HB2 ALA A 44 4.599 5.590 0.577 1.00 70.43 H new ATOM 0 HB3 ALA A 44 5.207 3.959 0.944 1.00 70.43 H new TER 571 ALA A 44