USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 152 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 Set 1.1: A 16 THR OG1 : rot 66:sc= 0.69 USER MOD Set 1.2: A 18 SER OG : rot -141:sc= 1.03 USER MOD Set 1.3: A 23 THR OG1 : rot -110:sc= 1.82 USER MOD Single : A 1 CYS N :NH3+ -169:sc= -0.0618 (180deg=-0.134) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 12 THR OG1 : rot 92:sc= 1.3 USER MOD Single : A 25 ASN : amide:sc=-9.33e-05 X(o=-9.3e-05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.769 2.026 -5.589 1.00 0.00 N ATOM 2 CA CYS A 1 4.203 0.644 -5.439 1.00 0.00 C ATOM 3 C CYS A 1 3.876 -0.144 -6.694 1.00 0.00 C ATOM 4 O CYS A 1 4.491 -1.169 -6.972 1.00 0.00 O ATOM 5 CB CYS A 1 3.519 -0.002 -4.226 1.00 0.00 C ATOM 6 SG CYS A 1 3.612 1.017 -2.721 1.00 0.00 S ATOM 0 H1 CYS A 1 4.158 2.598 -4.813 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.108 2.400 -6.498 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.730 2.068 -5.563 1.00 0.00 H new ATOM 0 HA CYS A 1 5.282 0.634 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.472 -0.190 -4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.980 -0.970 -4.030 1.00 0.00 H new ATOM 11 N GLY A 2 2.872 0.332 -7.433 1.00 0.00 N ATOM 12 CA GLY A 2 2.443 -0.366 -8.630 1.00 0.00 C ATOM 13 C GLY A 2 1.860 -1.702 -8.243 1.00 0.00 C ATOM 14 O GLY A 2 1.971 -2.691 -8.963 1.00 0.00 O ATOM 0 H GLY A 2 2.353 1.184 -7.223 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.701 0.227 -9.165 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.287 -0.506 -9.306 1.00 0.00 H new ATOM 18 N GLU A 3 1.267 -1.707 -7.061 1.00 0.00 N ATOM 19 CA GLU A 3 0.682 -2.893 -6.480 1.00 0.00 C ATOM 20 C GLU A 3 -0.690 -2.578 -5.906 1.00 0.00 C ATOM 21 O GLU A 3 -0.938 -1.466 -5.431 1.00 0.00 O ATOM 22 CB GLU A 3 1.610 -3.405 -5.379 1.00 0.00 C ATOM 23 CG GLU A 3 1.055 -4.557 -4.572 1.00 0.00 C ATOM 24 CD GLU A 3 2.035 -5.065 -3.539 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.551 -4.250 -2.741 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.286 -6.280 -3.508 1.00 0.00 O ATOM 0 H GLU A 3 1.180 -0.876 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 3 0.561 -3.658 -7.247 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.552 -3.716 -5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.838 -2.581 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.139 -4.239 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.786 -5.371 -5.245 1.00 0.00 H new ATOM 33 N THR A 4 -1.569 -3.558 -5.947 1.00 0.00 N ATOM 34 CA THR A 4 -2.911 -3.401 -5.424 1.00 0.00 C ATOM 35 C THR A 4 -3.099 -4.226 -4.169 1.00 0.00 C ATOM 36 O THR A 4 -2.617 -5.354 -4.083 1.00 0.00 O ATOM 37 CB THR A 4 -3.983 -3.831 -6.435 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.678 -5.136 -6.943 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.097 -2.838 -7.584 1.00 0.00 C ATOM 0 H THR A 4 -1.376 -4.479 -6.340 1.00 0.00 H new ATOM 0 HA THR A 4 -3.029 -2.339 -5.207 1.00 0.00 H new ATOM 0 HB THR A 4 -4.942 -3.856 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.366 -5.406 -7.586 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.865 -3.174 -8.280 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.367 -1.857 -7.192 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.141 -2.771 -8.103 1.00 0.00 H new ATOM 47 N CYS A 5 -3.840 -3.691 -3.218 1.00 0.00 N ATOM 48 CA CYS A 5 -4.114 -4.424 -1.994 1.00 0.00 C ATOM 49 C CYS A 5 -5.594 -4.713 -1.907 1.00 0.00 C ATOM 50 O CYS A 5 -6.229 -4.523 -0.874 1.00 0.00 O ATOM 51 CB CYS A 5 -3.620 -3.692 -0.743 1.00 0.00 C ATOM 52 SG CYS A 5 -4.478 -2.137 -0.343 1.00 0.00 S ATOM 0 H CYS A 5 -4.259 -2.762 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.559 -5.361 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.713 -4.365 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.558 -3.478 -0.866 1.00 0.00 H new ATOM 57 N VAL A 6 -6.130 -5.187 -3.019 1.00 0.00 N ATOM 58 CA VAL A 6 -7.540 -5.533 -3.111 1.00 0.00 C ATOM 59 C VAL A 6 -7.889 -6.556 -2.033 1.00 0.00 C ATOM 60 O VAL A 6 -8.993 -6.555 -1.490 1.00 0.00 O ATOM 61 CB VAL A 6 -7.895 -6.097 -4.503 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.402 -6.190 -4.677 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.284 -5.241 -5.603 1.00 0.00 C ATOM 0 H VAL A 6 -5.604 -5.342 -3.879 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.122 -4.624 -2.960 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.478 -7.101 -4.578 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.630 -6.590 -5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.816 -6.849 -3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.842 -5.198 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.547 -5.657 -6.576 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.667 -4.223 -5.528 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.199 -5.229 -5.495 1.00 0.00 H new ATOM 73 N GLY A 7 -6.918 -7.405 -1.710 1.00 0.00 N ATOM 74 CA GLY A 7 -7.110 -8.400 -0.677 1.00 0.00 C ATOM 75 C GLY A 7 -6.516 -7.959 0.651 1.00 0.00 C ATOM 76 O GLY A 7 -6.211 -8.790 1.504 1.00 0.00 O ATOM 0 H GLY A 7 -5.998 -7.419 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.175 -8.593 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.650 -9.339 -0.987 1.00 0.00 H new ATOM 80 N GLY A 8 -6.351 -6.645 0.816 1.00 0.00 N ATOM 81 CA GLY A 8 -5.797 -6.097 2.044 1.00 0.00 C ATOM 82 C GLY A 8 -4.391 -6.583 2.319 1.00 0.00 C ATOM 83 O GLY A 8 -4.043 -6.882 3.459 1.00 0.00 O ATOM 0 H GLY A 8 -6.594 -5.947 0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.795 -5.009 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.441 -6.368 2.881 1.00 0.00 H new ATOM 87 N THR A 9 -3.582 -6.674 1.275 1.00 0.00 N ATOM 88 CA THR A 9 -2.215 -7.145 1.416 1.00 0.00 C ATOM 89 C THR A 9 -1.293 -6.509 0.381 1.00 0.00 C ATOM 90 O THR A 9 -1.693 -6.279 -0.759 1.00 0.00 O ATOM 91 CB THR A 9 -2.154 -8.679 1.281 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.331 -9.155 0.607 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.034 -9.346 2.643 1.00 0.00 C ATOM 0 H THR A 9 -3.849 -6.428 0.322 1.00 0.00 H new ATOM 0 HA THR A 9 -1.874 -6.853 2.409 1.00 0.00 H new ATOM 0 HB THR A 9 -1.270 -8.935 0.698 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.287 -10.130 0.522 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.993 -10.428 2.516 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.124 -9.004 3.137 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.898 -9.085 3.253 1.00 0.00 H new ATOM 101 N CYS A 10 -0.061 -6.236 0.792 1.00 0.00 N ATOM 102 CA CYS A 10 0.939 -5.638 -0.084 1.00 0.00 C ATOM 103 C CYS A 10 2.268 -6.356 0.105 1.00 0.00 C ATOM 104 O CYS A 10 2.682 -6.619 1.236 1.00 0.00 O ATOM 105 CB CYS A 10 1.123 -4.145 0.217 1.00 0.00 C ATOM 106 SG CYS A 10 -0.392 -3.140 0.064 1.00 0.00 S ATOM 0 H CYS A 10 0.272 -6.422 1.738 1.00 0.00 H new ATOM 0 HA CYS A 10 0.596 -5.740 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.512 -4.038 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.878 -3.743 -0.458 1.00 0.00 H new ATOM 111 N ASN A 11 2.928 -6.676 -0.994 1.00 0.00 N ATOM 112 CA ASN A 11 4.211 -7.361 -0.951 1.00 0.00 C ATOM 113 C ASN A 11 5.348 -6.353 -0.929 1.00 0.00 C ATOM 114 O ASN A 11 6.411 -6.620 -0.367 1.00 0.00 O ATOM 115 CB ASN A 11 4.377 -8.312 -2.144 1.00 0.00 C ATOM 116 CG ASN A 11 3.510 -9.558 -2.046 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.656 -9.623 -1.033 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 3.605 -10.460 -2.877 1.00 0.00 N flip ATOM 0 H ASN A 11 2.594 -6.471 -1.936 1.00 0.00 H new ATOM 0 HA ASN A 11 4.240 -7.954 -0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.131 -7.778 -3.062 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.423 -8.610 -2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.272 -10.378 -3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.017 -11.289 -2.799 1.00 0.00 H new ATOM 125 N THR A 12 5.122 -5.197 -1.548 1.00 0.00 N ATOM 126 CA THR A 12 6.134 -4.152 -1.601 1.00 0.00 C ATOM 127 C THR A 12 6.472 -3.655 -0.196 1.00 0.00 C ATOM 128 O THR A 12 5.608 -3.143 0.522 1.00 0.00 O ATOM 129 CB THR A 12 5.671 -2.955 -2.441 1.00 0.00 C ATOM 130 OG1 THR A 12 4.893 -3.405 -3.558 1.00 0.00 O ATOM 131 CG2 THR A 12 6.868 -2.167 -2.952 1.00 0.00 C ATOM 0 H THR A 12 4.248 -4.963 -2.018 1.00 0.00 H new ATOM 0 HA THR A 12 7.016 -4.593 -2.065 1.00 0.00 H new ATOM 0 HB THR A 12 5.061 -2.311 -1.807 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.944 -3.417 -3.312 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.520 -1.322 -3.546 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.451 -1.801 -2.107 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.492 -2.813 -3.570 1.00 0.00 H new ATOM 139 N PRO A 13 7.734 -3.809 0.225 1.00 0.00 N ATOM 140 CA PRO A 13 8.173 -3.386 1.551 1.00 0.00 C ATOM 141 C PRO A 13 8.077 -1.881 1.753 1.00 0.00 C ATOM 142 O PRO A 13 8.773 -1.100 1.096 1.00 0.00 O ATOM 143 CB PRO A 13 9.634 -3.830 1.617 1.00 0.00 C ATOM 144 CG PRO A 13 9.798 -4.825 0.520 1.00 0.00 C ATOM 145 CD PRO A 13 8.825 -4.420 -0.548 1.00 0.00 C ATOM 0 HA PRO A 13 7.545 -3.820 2.329 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.308 -2.984 1.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.866 -4.272 2.586 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.819 -4.823 0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.592 -5.835 0.874 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.267 -3.715 -1.252 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.480 -5.276 -1.128 1.00 0.00 H new ATOM 153 N GLY A 14 7.211 -1.488 2.667 1.00 0.00 N ATOM 154 CA GLY A 14 7.023 -0.086 2.964 1.00 0.00 C ATOM 155 C GLY A 14 5.733 0.439 2.390 1.00 0.00 C ATOM 156 O GLY A 14 5.417 1.620 2.525 1.00 0.00 O ATOM 0 H GLY A 14 6.628 -2.121 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.026 0.060 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.859 0.486 2.562 1.00 0.00 H new ATOM 160 N CYS A 15 4.987 -0.438 1.741 1.00 0.00 N ATOM 161 CA CYS A 15 3.724 -0.044 1.143 1.00 0.00 C ATOM 162 C CYS A 15 2.542 -0.368 2.050 1.00 0.00 C ATOM 163 O CYS A 15 2.334 -1.515 2.448 1.00 0.00 O ATOM 164 CB CYS A 15 3.555 -0.699 -0.224 1.00 0.00 C ATOM 165 SG CYS A 15 4.746 -0.083 -1.454 1.00 0.00 S ATOM 0 H CYS A 15 5.232 -1.420 1.615 1.00 0.00 H new ATOM 0 HA CYS A 15 3.743 1.038 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.671 -1.778 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.542 -0.520 -0.585 1.00 0.00 H new ATOM 170 N THR A 16 1.772 0.661 2.355 1.00 0.00 N ATOM 171 CA THR A 16 0.595 0.541 3.189 1.00 0.00 C ATOM 172 C THR A 16 -0.636 0.311 2.325 1.00 0.00 C ATOM 173 O THR A 16 -0.736 0.854 1.226 1.00 0.00 O ATOM 174 CB THR A 16 0.398 1.810 4.037 1.00 0.00 C ATOM 175 OG1 THR A 16 0.753 2.972 3.270 1.00 0.00 O ATOM 176 CG2 THR A 16 1.239 1.752 5.301 1.00 0.00 C ATOM 0 H THR A 16 1.950 1.610 2.027 1.00 0.00 H new ATOM 0 HA THR A 16 0.734 -0.310 3.856 1.00 0.00 H new ATOM 0 HB THR A 16 -0.652 1.871 4.323 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.125 3.077 2.525 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.083 2.660 5.884 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.946 0.885 5.894 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.292 1.669 5.034 1.00 0.00 H new ATOM 184 N CYS A 17 -1.568 -0.493 2.804 1.00 0.00 N ATOM 185 CA CYS A 17 -2.767 -0.762 2.036 1.00 0.00 C ATOM 186 C CYS A 17 -3.699 0.442 2.039 1.00 0.00 C ATOM 187 O CYS A 17 -3.964 1.051 3.077 1.00 0.00 O ATOM 188 CB CYS A 17 -3.508 -1.994 2.554 1.00 0.00 C ATOM 189 SG CYS A 17 -5.016 -2.398 1.604 1.00 0.00 S ATOM 0 H CYS A 17 -1.519 -0.964 3.707 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.450 -0.962 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.833 -2.850 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.779 -1.832 3.597 1.00 0.00 H new ATOM 194 N SER A 18 -4.193 0.755 0.865 1.00 0.00 N ATOM 195 CA SER A 18 -5.114 1.850 0.648 1.00 0.00 C ATOM 196 C SER A 18 -6.029 1.426 -0.485 1.00 0.00 C ATOM 197 O SER A 18 -5.934 1.938 -1.602 1.00 0.00 O ATOM 198 CB SER A 18 -4.355 3.132 0.306 1.00 0.00 C ATOM 199 OG SER A 18 -3.386 3.422 1.303 1.00 0.00 O ATOM 0 H SER A 18 -3.962 0.245 0.013 1.00 0.00 H new ATOM 0 HA SER A 18 -5.693 2.066 1.546 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.867 3.024 -0.663 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.055 3.963 0.219 1.00 0.00 H new ATOM 0 HG SER A 18 -3.360 4.389 1.462 1.00 0.00 H new ATOM 205 N TRP A 19 -6.849 0.415 -0.175 1.00 0.00 N ATOM 206 CA TRP A 19 -7.765 -0.221 -1.120 1.00 0.00 C ATOM 207 C TRP A 19 -8.228 0.711 -2.239 1.00 0.00 C ATOM 208 O TRP A 19 -8.681 1.830 -1.992 1.00 0.00 O ATOM 209 CB TRP A 19 -8.989 -0.794 -0.393 1.00 0.00 C ATOM 210 CG TRP A 19 -9.634 -1.895 -1.173 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.427 -3.234 -1.023 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.541 -1.749 -2.270 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.154 -3.930 -1.957 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.847 -3.040 -2.734 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.125 -0.648 -2.902 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.709 -3.257 -3.806 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.974 -0.865 -3.965 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.258 -2.158 -4.408 1.00 0.00 C ATOM 0 H TRP A 19 -6.893 0.010 0.760 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.197 -1.026 -1.585 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.688 -1.170 0.585 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.714 0.001 -0.220 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.785 -3.682 -0.279 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.175 -4.945 -2.056 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.914 0.356 -2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.936 -4.256 -4.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.427 -0.021 -4.464 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.927 -2.294 -5.245 1.00 0.00 H new ATOM 229 N PRO A 20 -8.110 0.247 -3.495 1.00 0.00 N ATOM 230 CA PRO A 20 -7.580 -1.074 -3.824 1.00 0.00 C ATOM 231 C PRO A 20 -6.110 -1.053 -4.228 1.00 0.00 C ATOM 232 O PRO A 20 -5.650 -1.939 -4.940 1.00 0.00 O ATOM 233 CB PRO A 20 -8.433 -1.438 -5.036 1.00 0.00 C ATOM 234 CG PRO A 20 -8.670 -0.133 -5.741 1.00 0.00 C ATOM 235 CD PRO A 20 -8.496 0.970 -4.715 1.00 0.00 C ATOM 0 HA PRO A 20 -7.623 -1.762 -2.980 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.919 -2.150 -5.682 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.372 -1.902 -4.734 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.966 -0.007 -6.564 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.671 -0.104 -6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.729 1.683 -5.018 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.418 1.534 -4.572 1.00 0.00 H new ATOM 243 N VAL A 21 -5.384 -0.033 -3.809 1.00 0.00 N ATOM 244 CA VAL A 21 -3.982 0.098 -4.194 1.00 0.00 C ATOM 245 C VAL A 21 -3.044 0.337 -3.015 1.00 0.00 C ATOM 246 O VAL A 21 -3.410 0.955 -2.021 1.00 0.00 O ATOM 247 CB VAL A 21 -3.822 1.237 -5.219 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.148 0.742 -6.620 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.735 2.397 -4.852 1.00 0.00 C ATOM 0 H VAL A 21 -5.733 0.713 -3.207 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.696 -0.857 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.787 1.578 -5.203 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.030 1.559 -7.331 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.472 -0.071 -6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.176 0.382 -6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.616 3.198 -5.581 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.771 2.058 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.473 2.767 -3.861 1.00 0.00 H new ATOM 259 N CYS A 22 -1.824 -0.164 -3.142 1.00 0.00 N ATOM 260 CA CYS A 22 -0.815 -0.013 -2.104 1.00 0.00 C ATOM 261 C CYS A 22 -0.108 1.336 -2.228 1.00 0.00 C ATOM 262 O CYS A 22 0.392 1.695 -3.300 1.00 0.00 O ATOM 263 CB CYS A 22 0.195 -1.163 -2.188 1.00 0.00 C ATOM 264 SG CYS A 22 -0.553 -2.807 -1.935 1.00 0.00 S ATOM 0 H CYS A 22 -1.507 -0.683 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.306 -0.046 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.680 -1.139 -3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.974 -1.008 -1.441 1.00 0.00 H new ATOM 269 N THR A 23 -0.070 2.077 -1.130 1.00 0.00 N ATOM 270 CA THR A 23 0.572 3.380 -1.096 1.00 0.00 C ATOM 271 C THR A 23 1.943 3.289 -0.444 1.00 0.00 C ATOM 272 O THR A 23 2.174 2.446 0.415 1.00 0.00 O ATOM 273 CB THR A 23 -0.280 4.405 -0.327 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.697 3.856 0.932 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.500 4.818 -1.136 1.00 0.00 C ATOM 0 H THR A 23 -0.482 1.792 -0.242 1.00 0.00 H new ATOM 0 HA THR A 23 0.679 3.712 -2.129 1.00 0.00 H new ATOM 0 HB THR A 23 0.333 5.289 -0.151 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.663 3.692 0.914 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.084 5.543 -0.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.178 5.267 -2.076 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.113 3.941 -1.344 1.00 0.00 H new ATOM 283 N ARG A 24 2.850 4.158 -0.844 1.00 0.00 N ATOM 284 CA ARG A 24 4.186 4.166 -0.281 1.00 0.00 C ATOM 285 C ARG A 24 4.563 5.591 0.083 1.00 0.00 C ATOM 286 O ARG A 24 4.508 6.482 -0.759 1.00 0.00 O ATOM 287 CB ARG A 24 5.182 3.597 -1.287 1.00 0.00 C ATOM 288 CG ARG A 24 6.422 2.991 -0.653 1.00 0.00 C ATOM 289 CD ARG A 24 7.317 2.356 -1.703 1.00 0.00 C ATOM 290 NE ARG A 24 8.251 1.391 -1.123 1.00 0.00 N ATOM 291 CZ ARG A 24 9.163 0.722 -1.829 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.288 0.941 -3.136 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.941 -0.172 -1.230 1.00 0.00 N ATOM 0 H ARG A 24 2.686 4.868 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 24 4.209 3.545 0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.683 2.835 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.486 4.390 -1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.975 3.763 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.129 2.241 0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.700 1.858 -2.451 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.877 3.135 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 24 8.202 1.220 -0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.686 1.622 -3.599 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.986 0.428 -3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.841 -0.347 -0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.639 -0.684 -1.770 1.00 0.00 H new ATOM 307 N ASN A 25 4.924 5.799 1.343 1.00 0.00 N ATOM 308 CA ASN A 25 5.300 7.124 1.845 1.00 0.00 C ATOM 309 C ASN A 25 4.154 8.121 1.685 1.00 0.00 C ATOM 310 O ASN A 25 4.374 9.319 1.522 1.00 0.00 O ATOM 311 CB ASN A 25 6.555 7.655 1.139 1.00 0.00 C ATOM 312 CG ASN A 25 7.752 6.738 1.292 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.151 6.395 2.402 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.338 6.340 0.173 1.00 0.00 N ATOM 0 H ASN A 25 4.966 5.061 2.046 1.00 0.00 H new ATOM 0 HA ASN A 25 5.521 7.013 2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.340 7.789 0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.803 8.638 1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.152 5.726 0.214 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.976 6.647 -0.730 1.00 0.00 H new ATOM 321 N GLY A 26 2.931 7.615 1.756 1.00 0.00 N ATOM 322 CA GLY A 26 1.759 8.466 1.641 1.00 0.00 C ATOM 323 C GLY A 26 1.283 8.687 0.211 1.00 0.00 C ATOM 324 O GLY A 26 0.377 9.485 -0.018 1.00 0.00 O ATOM 0 H GLY A 26 2.727 6.625 1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.946 8.025 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.981 9.433 2.091 1.00 0.00 H new