USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -146:sc= -1.8! USER MOD Single : A 8 ASN :FLIP amide:sc= -0.321 F(o=-2.4!,f=-0.32) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= 0.853 F(o=-0.49,f=0.85) USER MOD Single : A 24 THR OG1 : rot 68:sc= 0.274 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.714 2.437 6.072 1.00 0.00 N ATOM 2 CA SER A 1 2.993 3.047 6.559 1.00 0.00 C ATOM 3 C SER A 1 2.543 4.337 5.881 1.00 0.00 C ATOM 4 O SER A 1 2.510 4.305 4.673 1.00 0.00 O ATOM 5 CB SER A 1 4.208 2.403 5.845 1.00 0.00 C ATOM 6 OG SER A 1 5.333 3.015 6.455 1.00 0.00 O ATOM 0 H3 SER A 1 1.664 1.445 6.379 1.00 0.00 H new ATOM 0 HA SER A 1 3.303 3.027 7.604 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.221 1.321 5.979 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.185 2.591 4.772 1.00 0.00 H new ATOM 0 HG SER A 1 6.155 2.658 6.058 1.00 0.00 H new ATOM 12 N TRP A 2 2.220 5.392 6.599 1.00 0.00 N ATOM 13 CA TRP A 2 1.744 6.671 5.962 1.00 0.00 C ATOM 14 C TRP A 2 1.624 6.657 4.405 1.00 0.00 C ATOM 15 O TRP A 2 0.496 6.640 3.968 1.00 0.00 O ATOM 16 CB TRP A 2 2.668 7.888 6.440 1.00 0.00 C ATOM 17 CG TRP A 2 2.610 8.964 5.336 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.460 9.459 4.784 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.666 9.505 4.703 1.00 0.00 C ATOM 20 NE1 TRP A 2 1.898 10.263 3.846 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.212 10.359 3.715 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.035 9.321 4.884 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.124 11.016 2.907 1.00 0.00 C ATOM 24 CZ3 TRP A 2 5.944 9.986 4.071 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.489 10.839 3.077 1.00 0.00 C ATOM 0 H TRP A 2 2.267 5.422 7.617 1.00 0.00 H new ATOM 0 HA TRP A 2 0.718 6.794 6.308 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.314 8.291 7.389 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.693 7.554 6.598 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.438 9.240 5.056 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.260 10.788 3.248 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.391 8.659 5.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.767 11.677 2.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.004 9.839 4.213 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.190 11.360 2.442 1.00 0.00 H new ATOM 36 N PRO A 3 2.662 6.654 3.594 1.00 0.00 N ATOM 37 CA PRO A 3 2.514 6.870 2.136 1.00 0.00 C ATOM 38 C PRO A 3 2.467 5.591 1.282 1.00 0.00 C ATOM 39 O PRO A 3 2.281 5.683 0.087 1.00 0.00 O ATOM 40 CB PRO A 3 3.693 7.725 1.803 1.00 0.00 C ATOM 41 CG PRO A 3 4.824 7.117 2.684 1.00 0.00 C ATOM 42 CD PRO A 3 4.104 6.487 3.923 1.00 0.00 C ATOM 0 HA PRO A 3 1.551 7.324 1.904 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.939 7.679 0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.513 8.773 2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.387 6.363 2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.535 7.884 2.992 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.369 5.438 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.369 7.000 4.848 1.00 0.00 H new ATOM 50 N VAL A 4 2.638 4.448 1.895 1.00 0.00 N ATOM 51 CA VAL A 4 2.617 3.158 1.133 1.00 0.00 C ATOM 52 C VAL A 4 1.837 2.051 1.856 1.00 0.00 C ATOM 53 O VAL A 4 1.628 2.111 3.052 1.00 0.00 O ATOM 54 CB VAL A 4 4.083 2.676 0.914 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.176 1.796 -0.356 1.00 0.00 C ATOM 56 CG2 VAL A 4 5.072 3.860 0.843 1.00 0.00 C ATOM 0 H VAL A 4 2.793 4.350 2.898 1.00 0.00 H new ATOM 0 HA VAL A 4 2.113 3.349 0.186 1.00 0.00 H new ATOM 0 HB VAL A 4 4.368 2.073 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.206 1.467 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.529 0.926 -0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.859 2.375 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.083 3.481 0.690 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.799 4.513 0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.033 4.423 1.776 1.00 0.00 H new ATOM 66 N CYS A 5 1.446 1.072 1.077 1.00 0.00 N ATOM 67 CA CYS A 5 0.688 -0.104 1.599 1.00 0.00 C ATOM 68 C CYS A 5 1.743 -1.229 1.742 1.00 0.00 C ATOM 69 O CYS A 5 2.462 -1.565 0.813 1.00 0.00 O ATOM 70 CB CYS A 5 -0.385 -0.476 0.579 1.00 0.00 C ATOM 71 SG CYS A 5 -1.799 0.615 0.285 1.00 0.00 S ATOM 0 H CYS A 5 1.627 1.040 0.074 1.00 0.00 H new ATOM 0 HA CYS A 5 0.189 0.084 2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.117 -0.615 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.785 -1.446 0.873 1.00 0.00 H new ATOM 76 N THR A 6 1.780 -1.785 2.927 1.00 0.00 N ATOM 77 CA THR A 6 2.745 -2.876 3.243 1.00 0.00 C ATOM 78 C THR A 6 2.081 -4.196 3.591 1.00 0.00 C ATOM 79 O THR A 6 0.979 -4.229 4.091 1.00 0.00 O ATOM 80 CB THR A 6 3.638 -2.381 4.419 1.00 0.00 C ATOM 81 OG1 THR A 6 4.224 -3.537 4.993 1.00 0.00 O ATOM 82 CG2 THR A 6 2.810 -1.753 5.565 1.00 0.00 C ATOM 0 H THR A 6 1.170 -1.522 3.701 1.00 0.00 H new ATOM 0 HA THR A 6 3.336 -3.084 2.351 1.00 0.00 H new ATOM 0 HB THR A 6 4.340 -1.646 4.025 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.324 -3.408 5.959 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.480 -1.424 6.360 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.251 -0.898 5.184 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.115 -2.494 5.960 1.00 0.00 H new ATOM 90 N ARG A 7 2.827 -5.227 3.308 1.00 0.00 N ATOM 91 CA ARG A 7 2.403 -6.622 3.559 1.00 0.00 C ATOM 92 C ARG A 7 3.345 -7.128 4.660 1.00 0.00 C ATOM 93 O ARG A 7 4.501 -7.426 4.429 1.00 0.00 O ATOM 94 CB ARG A 7 2.561 -7.438 2.259 1.00 0.00 C ATOM 95 CG ARG A 7 2.051 -8.874 2.499 1.00 0.00 C ATOM 96 CD ARG A 7 2.186 -9.703 1.193 1.00 0.00 C ATOM 97 NE ARG A 7 1.681 -11.106 1.382 1.00 0.00 N ATOM 98 CZ ARG A 7 1.253 -11.541 2.539 1.00 0.00 C ATOM 99 NH1 ARG A 7 -0.011 -11.406 2.839 1.00 0.00 N ATOM 100 NH2 ARG A 7 2.106 -12.092 3.358 1.00 0.00 N ATOM 0 H ARG A 7 3.756 -5.148 2.894 1.00 0.00 H new ATOM 0 HA ARG A 7 1.361 -6.710 3.865 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.999 -6.970 1.451 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.607 -7.457 1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.622 -9.344 3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.010 -8.851 2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.627 -9.218 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.231 -9.729 0.883 1.00 0.00 H new ATOM 0 HE ARG A 7 1.672 -11.739 0.582 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.649 -10.967 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.360 -11.740 3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.087 -12.177 3.091 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.792 -12.437 4.265 1.00 0.00 H new ATOM 114 N ASN A 8 2.783 -7.184 5.838 1.00 0.00 N ATOM 115 CA ASN A 8 3.489 -7.647 7.073 1.00 0.00 C ATOM 116 C ASN A 8 4.838 -6.939 7.322 1.00 0.00 C ATOM 117 O ASN A 8 5.811 -7.544 7.728 1.00 0.00 O ATOM 118 CB ASN A 8 3.687 -9.172 6.949 1.00 0.00 C ATOM 119 CG ASN A 8 2.367 -9.928 6.675 1.00 0.00 C ATOM 120 OD1 ASN A 8 1.226 -9.289 6.617 1.00 0.00 O flip ATOM 121 ND2 ASN A 8 2.364 -11.130 6.505 1.00 0.00 N flip ATOM 0 H ASN A 8 1.813 -6.914 6.002 1.00 0.00 H new ATOM 0 HA ASN A 8 2.874 -7.392 7.936 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.392 -9.378 6.143 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.134 -9.552 7.868 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.239 -11.653 6.545 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.487 -11.617 6.322 1.00 0.00 H new ATOM 128 N GLY A 9 4.829 -5.657 7.059 1.00 0.00 N ATOM 129 CA GLY A 9 6.043 -4.803 7.249 1.00 0.00 C ATOM 130 C GLY A 9 6.893 -4.602 5.988 1.00 0.00 C ATOM 131 O GLY A 9 8.031 -4.185 6.086 1.00 0.00 O ATOM 0 H GLY A 9 4.012 -5.154 6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.729 -3.827 7.618 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.667 -5.250 8.023 1.00 0.00 H new ATOM 135 N LEU A 10 6.327 -4.897 4.847 1.00 0.00 N ATOM 136 CA LEU A 10 7.030 -4.752 3.546 1.00 0.00 C ATOM 137 C LEU A 10 6.154 -3.895 2.603 1.00 0.00 C ATOM 138 O LEU A 10 5.277 -4.473 2.000 1.00 0.00 O ATOM 139 CB LEU A 10 7.248 -6.169 2.987 1.00 0.00 C ATOM 140 CG LEU A 10 8.127 -7.025 3.955 1.00 0.00 C ATOM 141 CD1 LEU A 10 8.218 -8.472 3.437 1.00 0.00 C ATOM 142 CD2 LEU A 10 9.565 -6.446 4.045 1.00 0.00 C ATOM 0 H LEU A 10 5.372 -5.245 4.766 1.00 0.00 H new ATOM 0 HA LEU A 10 7.994 -4.254 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.285 -6.657 2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.729 -6.108 2.011 1.00 0.00 H new ATOM 0 HG LEU A 10 7.663 -7.004 4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.832 -9.064 4.116 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.218 -8.903 3.383 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.668 -8.475 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.161 -7.056 4.724 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.022 -6.452 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.523 -5.423 4.419 1.00 0.00 H new ATOM 154 N PRO A 11 6.361 -2.590 2.487 1.00 0.00 N ATOM 155 CA PRO A 11 5.680 -1.732 1.451 1.00 0.00 C ATOM 156 C PRO A 11 5.830 -2.351 0.053 1.00 0.00 C ATOM 157 O PRO A 11 6.690 -1.967 -0.718 1.00 0.00 O ATOM 158 CB PRO A 11 6.348 -0.347 1.625 1.00 0.00 C ATOM 159 CG PRO A 11 7.689 -0.667 2.330 1.00 0.00 C ATOM 160 CD PRO A 11 7.292 -1.773 3.321 1.00 0.00 C ATOM 0 HA PRO A 11 4.600 -1.647 1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.508 0.143 0.665 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.731 0.322 2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.447 -1.008 1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.098 0.206 2.839 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.153 -2.349 3.661 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.805 -1.373 4.210 1.00 0.00 H new ATOM 168 N VAL A 12 4.969 -3.305 -0.207 1.00 0.00 N ATOM 169 CA VAL A 12 4.972 -4.036 -1.516 1.00 0.00 C ATOM 170 C VAL A 12 3.541 -4.509 -1.858 1.00 0.00 C ATOM 171 O VAL A 12 3.341 -5.619 -2.315 1.00 0.00 O ATOM 172 CB VAL A 12 5.950 -5.284 -1.422 1.00 0.00 C ATOM 173 CG1 VAL A 12 6.213 -5.879 -2.830 1.00 0.00 C ATOM 174 CG2 VAL A 12 7.322 -4.933 -0.798 1.00 0.00 C ATOM 0 H VAL A 12 4.249 -3.615 0.446 1.00 0.00 H new ATOM 0 HA VAL A 12 5.318 -3.367 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 12 5.446 -6.004 -0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.885 -6.733 -2.744 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.270 -6.202 -3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.669 -5.120 -3.466 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.945 -5.827 -0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.814 -4.173 -1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.175 -4.552 0.212 1.00 0.00 H new ATOM 184 N CYS A 13 2.565 -3.670 -1.632 1.00 0.00 N ATOM 185 CA CYS A 13 1.158 -4.073 -1.955 1.00 0.00 C ATOM 186 C CYS A 13 0.818 -3.637 -3.381 1.00 0.00 C ATOM 187 O CYS A 13 0.001 -4.260 -4.033 1.00 0.00 O ATOM 188 CB CYS A 13 0.231 -3.420 -0.944 1.00 0.00 C ATOM 189 SG CYS A 13 0.135 -4.248 0.663 1.00 0.00 S ATOM 0 H CYS A 13 2.675 -2.734 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 13 1.041 -5.155 -1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.558 -2.392 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.771 -3.373 -1.371 1.00 0.00 H new ATOM 194 N GLY A 14 1.457 -2.577 -3.818 1.00 0.00 N ATOM 195 CA GLY A 14 1.226 -2.048 -5.188 1.00 0.00 C ATOM 196 C GLY A 14 0.673 -0.627 -5.161 1.00 0.00 C ATOM 197 O GLY A 14 0.947 0.157 -6.050 1.00 0.00 O ATOM 0 H GLY A 14 2.138 -2.052 -3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.162 -2.063 -5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.529 -2.699 -5.716 1.00 0.00 H new ATOM 201 N GLU A 15 -0.089 -0.349 -4.134 1.00 0.00 N ATOM 202 CA GLU A 15 -0.714 0.990 -3.962 1.00 0.00 C ATOM 203 C GLU A 15 -0.077 1.763 -2.800 1.00 0.00 C ATOM 204 O GLU A 15 0.747 1.260 -2.056 1.00 0.00 O ATOM 205 CB GLU A 15 -2.220 0.757 -3.719 1.00 0.00 C ATOM 206 CG GLU A 15 -3.089 2.023 -3.919 1.00 0.00 C ATOM 207 CD GLU A 15 -4.567 1.638 -3.707 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.052 0.844 -4.500 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.129 2.163 -2.760 1.00 0.00 O ATOM 0 H GLU A 15 -0.307 -1.013 -3.391 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.557 1.599 -4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.571 -0.023 -4.394 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.362 0.387 -2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.795 2.800 -3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.943 2.429 -4.920 1.00 0.00 H new ATOM 216 N THR A 16 -0.511 2.991 -2.708 1.00 0.00 N ATOM 217 CA THR A 16 -0.026 3.928 -1.650 1.00 0.00 C ATOM 218 C THR A 16 -1.172 4.429 -0.758 1.00 0.00 C ATOM 219 O THR A 16 -2.328 4.254 -1.095 1.00 0.00 O ATOM 220 CB THR A 16 0.669 5.118 -2.340 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.280 5.604 -3.280 1.00 0.00 O ATOM 222 CG2 THR A 16 1.876 4.666 -3.189 1.00 0.00 C ATOM 0 H THR A 16 -1.201 3.396 -3.340 1.00 0.00 H new ATOM 0 HA THR A 16 0.672 3.397 -1.002 1.00 0.00 H new ATOM 0 HB THR A 16 1.001 5.832 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.098 6.371 -3.760 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.337 5.535 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.605 4.169 -2.549 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.539 3.974 -3.961 1.00 0.00 H new ATOM 230 N CYS A 17 -0.819 5.035 0.352 1.00 0.00 N ATOM 231 CA CYS A 17 -1.867 5.561 1.294 1.00 0.00 C ATOM 232 C CYS A 17 -1.486 6.905 1.904 1.00 0.00 C ATOM 233 O CYS A 17 -1.728 7.127 3.073 1.00 0.00 O ATOM 234 CB CYS A 17 -2.087 4.500 2.400 1.00 0.00 C ATOM 235 SG CYS A 17 -0.635 3.868 3.275 1.00 0.00 S ATOM 0 H CYS A 17 0.145 5.189 0.648 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.787 5.736 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.764 4.926 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.601 3.651 1.950 1.00 0.00 H new ATOM 240 N VAL A 18 -0.915 7.762 1.098 1.00 0.00 N ATOM 241 CA VAL A 18 -0.479 9.119 1.551 1.00 0.00 C ATOM 242 C VAL A 18 -1.597 9.781 2.362 1.00 0.00 C ATOM 243 O VAL A 18 -1.356 10.319 3.425 1.00 0.00 O ATOM 244 CB VAL A 18 -0.113 9.938 0.292 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.409 11.315 0.718 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.027 9.217 -0.470 1.00 0.00 C ATOM 0 H VAL A 18 -0.727 7.572 0.114 1.00 0.00 H new ATOM 0 HA VAL A 18 0.392 9.058 2.203 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.996 10.040 -0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.668 11.896 -0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.363 11.838 1.282 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.294 11.191 1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.290 9.790 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.900 9.131 0.177 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.695 8.222 -0.765 1.00 0.00 H new ATOM 256 N GLY A 19 -2.784 9.705 1.806 1.00 0.00 N ATOM 257 CA GLY A 19 -4.012 10.284 2.447 1.00 0.00 C ATOM 258 C GLY A 19 -4.067 9.896 3.936 1.00 0.00 C ATOM 259 O GLY A 19 -4.512 10.647 4.781 1.00 0.00 O ATOM 0 H GLY A 19 -2.958 9.253 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.006 11.369 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.904 9.921 1.936 1.00 0.00 H new ATOM 263 N GLY A 20 -3.590 8.699 4.156 1.00 0.00 N ATOM 264 CA GLY A 20 -3.510 8.052 5.491 1.00 0.00 C ATOM 265 C GLY A 20 -4.247 6.703 5.545 1.00 0.00 C ATOM 266 O GLY A 20 -4.432 6.187 6.630 1.00 0.00 O ATOM 0 H GLY A 20 -3.229 8.109 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.463 7.900 5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.932 8.722 6.240 1.00 0.00 H new ATOM 270 N THR A 21 -4.645 6.156 4.414 1.00 0.00 N ATOM 271 CA THR A 21 -5.368 4.846 4.412 1.00 0.00 C ATOM 272 C THR A 21 -5.135 4.017 3.149 1.00 0.00 C ATOM 273 O THR A 21 -4.925 4.555 2.078 1.00 0.00 O ATOM 274 CB THR A 21 -6.886 5.083 4.549 1.00 0.00 C ATOM 275 OG1 THR A 21 -7.204 6.211 3.742 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.327 5.427 5.981 1.00 0.00 C ATOM 0 H THR A 21 -4.497 6.566 3.492 1.00 0.00 H new ATOM 0 HA THR A 21 -4.968 4.287 5.258 1.00 0.00 H new ATOM 0 HB THR A 21 -7.391 4.163 4.255 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.165 6.395 3.800 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.406 5.580 6.002 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.064 4.607 6.650 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.824 6.337 6.308 1.00 0.00 H new ATOM 284 N CYS A 22 -5.203 2.725 3.342 1.00 0.00 N ATOM 285 CA CYS A 22 -5.013 1.734 2.250 1.00 0.00 C ATOM 286 C CYS A 22 -6.306 0.909 2.191 1.00 0.00 C ATOM 287 O CYS A 22 -6.889 0.741 1.136 1.00 0.00 O ATOM 288 CB CYS A 22 -3.813 0.815 2.560 1.00 0.00 C ATOM 289 SG CYS A 22 -3.347 -0.297 1.211 1.00 0.00 S ATOM 0 H CYS A 22 -5.391 2.304 4.252 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.809 2.228 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.954 1.435 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.048 0.218 3.441 1.00 0.00 H new ATOM 294 N ASN A 23 -6.699 0.428 3.350 1.00 0.00 N ATOM 295 CA ASN A 23 -7.935 -0.401 3.530 1.00 0.00 C ATOM 296 C ASN A 23 -8.007 -1.481 2.441 1.00 0.00 C ATOM 297 O ASN A 23 -8.953 -1.597 1.688 1.00 0.00 O ATOM 298 CB ASN A 23 -9.161 0.569 3.482 1.00 0.00 C ATOM 299 CG ASN A 23 -10.474 -0.139 3.877 1.00 0.00 C ATOM 300 OD1 ASN A 23 -11.095 0.240 4.961 1.00 0.00 O flip ATOM 301 ND2 ASN A 23 -10.955 -1.038 3.217 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.187 0.586 4.218 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.928 -0.924 4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.985 1.409 4.154 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.259 0.980 2.477 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.488 -1.352 2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.826 -1.479 3.514 1.00 0.00 H new ATOM 308 N THR A 24 -6.943 -2.239 2.412 1.00 0.00 N ATOM 309 CA THR A 24 -6.813 -3.357 1.427 1.00 0.00 C ATOM 310 C THR A 24 -6.486 -4.647 2.211 1.00 0.00 C ATOM 311 O THR A 24 -5.762 -4.572 3.186 1.00 0.00 O ATOM 312 CB THR A 24 -5.680 -2.990 0.434 1.00 0.00 C ATOM 313 OG1 THR A 24 -6.138 -1.826 -0.244 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.520 -4.046 -0.680 1.00 0.00 C ATOM 0 H THR A 24 -6.145 -2.130 3.038 1.00 0.00 H new ATOM 0 HA THR A 24 -7.732 -3.517 0.862 1.00 0.00 H new ATOM 0 HB THR A 24 -4.744 -2.889 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.170 -1.073 0.383 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.715 -3.747 -1.352 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.281 -5.012 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.451 -4.126 -1.242 1.00 0.00 H new ATOM 322 N PRO A 25 -6.999 -5.793 1.798 1.00 0.00 N ATOM 323 CA PRO A 25 -6.697 -7.092 2.470 1.00 0.00 C ATOM 324 C PRO A 25 -5.184 -7.307 2.615 1.00 0.00 C ATOM 325 O PRO A 25 -4.422 -6.926 1.746 1.00 0.00 O ATOM 326 CB PRO A 25 -7.400 -8.133 1.587 1.00 0.00 C ATOM 327 CG PRO A 25 -8.593 -7.326 1.016 1.00 0.00 C ATOM 328 CD PRO A 25 -7.937 -5.987 0.655 1.00 0.00 C ATOM 0 HA PRO A 25 -7.056 -7.149 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.746 -8.506 0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -7.731 -8.998 2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.033 -7.812 0.145 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.390 -7.204 1.749 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -7.414 -6.031 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -8.666 -5.180 0.582 1.00 0.00 H new ATOM 336 N GLY A 26 -4.817 -7.921 3.714 1.00 0.00 N ATOM 337 CA GLY A 26 -3.387 -8.220 4.047 1.00 0.00 C ATOM 338 C GLY A 26 -2.419 -7.043 3.802 1.00 0.00 C ATOM 339 O GLY A 26 -1.224 -7.244 3.706 1.00 0.00 O ATOM 0 H GLY A 26 -5.478 -8.240 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.324 -8.515 5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.059 -9.074 3.455 1.00 0.00 H new ATOM 343 N CYS A 27 -2.970 -5.855 3.711 1.00 0.00 N ATOM 344 CA CYS A 27 -2.178 -4.618 3.482 1.00 0.00 C ATOM 345 C CYS A 27 -2.522 -3.600 4.564 1.00 0.00 C ATOM 346 O CYS A 27 -3.670 -3.292 4.821 1.00 0.00 O ATOM 347 CB CYS A 27 -2.512 -4.097 2.084 1.00 0.00 C ATOM 348 SG CYS A 27 -1.730 -5.024 0.740 1.00 0.00 S ATOM 0 H CYS A 27 -3.974 -5.694 3.790 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.107 -4.811 3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.593 -4.123 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.207 -3.053 2.015 1.00 0.00 H new ATOM 353 N THR A 28 -1.459 -3.123 5.146 1.00 0.00 N ATOM 354 CA THR A 28 -1.494 -2.116 6.243 1.00 0.00 C ATOM 355 C THR A 28 -0.867 -0.852 5.694 1.00 0.00 C ATOM 356 O THR A 28 -0.275 -0.887 4.639 1.00 0.00 O ATOM 357 CB THR A 28 -0.684 -2.652 7.414 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.474 -3.665 8.019 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.360 -1.620 8.497 1.00 0.00 C ATOM 0 H THR A 28 -0.514 -3.408 4.889 1.00 0.00 H new ATOM 0 HA THR A 28 -2.508 -1.914 6.587 1.00 0.00 H new ATOM 0 HB THR A 28 0.272 -2.993 7.017 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.991 -4.044 8.783 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.219 -2.094 9.290 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.219 -0.805 8.062 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.287 -1.225 8.912 1.00 0.00 H new ATOM 367 N CYS A 29 -0.999 0.222 6.415 1.00 0.00 N ATOM 368 CA CYS A 29 -0.410 1.490 5.939 1.00 0.00 C ATOM 369 C CYS A 29 0.724 2.030 6.813 1.00 0.00 C ATOM 370 O CYS A 29 0.675 2.060 8.027 1.00 0.00 O ATOM 371 CB CYS A 29 -1.516 2.542 5.857 1.00 0.00 C ATOM 372 SG CYS A 29 -1.014 4.169 5.237 1.00 0.00 S ATOM 0 H CYS A 29 -1.488 0.273 7.309 1.00 0.00 H new ATOM 0 HA CYS A 29 0.032 1.278 4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.309 2.159 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.944 2.669 6.851 1.00 0.00 H new