USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 93 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.382 K(o=-0.38,f=-3.7!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.03 F(o=-0.61,f=-0.03) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00298 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.749 -0.157 0.433 1.00 32.21 N ATOM 2 CA GLY A 1 2.065 -0.002 -0.974 1.00 10.01 C ATOM 3 C GLY A 1 2.739 1.321 -1.276 1.00 13.40 C ATOM 4 O GLY A 1 3.738 1.675 -0.648 1.00 54.31 O ATOM 0 H1 GLY A 1 1.290 -1.077 0.586 1.00 32.21 H new ATOM 0 H2 GLY A 1 2.624 -0.109 0.993 1.00 32.21 H new ATOM 0 H3 GLY A 1 1.106 0.604 0.730 1.00 32.21 H new ATOM 0 HA2 GLY A 1 2.716 -0.818 -1.289 1.00 10.01 H new ATOM 0 HA3 GLY A 1 1.149 -0.081 -1.559 1.00 10.01 H new ATOM 8 N CYS A 2 2.195 2.055 -2.240 1.00 54.31 N ATOM 9 CA CYS A 2 2.752 3.346 -2.626 1.00 64.22 C ATOM 10 C CYS A 2 2.355 4.430 -1.628 1.00 54.40 C ATOM 11 O CYS A 2 1.190 4.543 -1.249 1.00 74.50 O ATOM 12 CB CYS A 2 2.276 3.731 -4.029 1.00 34.44 C ATOM 13 SG CYS A 2 2.597 2.463 -5.297 1.00 65.03 S ATOM 0 H CYS A 2 1.368 1.778 -2.769 1.00 54.31 H new ATOM 0 HA CYS A 2 3.839 3.259 -2.629 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.205 3.933 -3.995 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.766 4.658 -4.326 1.00 34.44 H new ATOM 18 N CYS A 3 3.333 5.224 -1.206 1.00 15.51 N ATOM 19 CA CYS A 3 3.088 6.298 -0.252 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.327 -0.828 1.00 4.42 C ATOM 21 O CYS A 3 2.142 7.618 -2.023 1.00 64.44 O ATOM 22 CB CYS A 3 4.405 6.981 0.129 1.00 43.41 C ATOM 23 SG CYS A 3 5.219 6.259 1.590 1.00 22.54 S ATOM 0 H CYS A 3 4.303 5.144 -1.510 1.00 15.51 H new ATOM 0 HA CYS A 3 2.640 5.862 0.641 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.088 6.927 -0.718 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.213 8.037 0.318 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.873 0.033 1.00 45.42 N ATOM 29 CA CYS A 4 0.286 8.868 -0.388 1.00 72.31 C ATOM 30 C CYS A 4 0.200 10.008 0.624 1.00 52.41 C ATOM 31 O CYS A 4 0.117 11.177 0.251 1.00 52.24 O ATOM 32 CB CYS A 4 -1.089 8.219 -0.561 1.00 5.11 C ATOM 33 SG CYS A 4 -1.134 6.895 -1.810 1.00 11.23 S ATOM 0 H CYS A 4 1.234 7.644 1.026 1.00 45.42 H new ATOM 0 HA CYS A 4 0.609 9.278 -1.345 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.409 7.811 0.398 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.810 8.989 -0.837 1.00 5.11 H new ATOM 38 N ASN A 5 0.223 9.657 1.905 1.00 53.30 N ATOM 39 CA ASN A 5 0.147 10.650 2.970 1.00 41.42 C ATOM 40 C ASN A 5 1.444 11.449 3.063 1.00 41.32 C ATOM 41 O ASN A 5 2.510 10.999 2.641 1.00 32.22 O ATOM 42 CB ASN A 5 -0.144 9.970 4.311 1.00 24.43 C ATOM 43 CG ASN A 5 0.720 8.744 4.535 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.949 8.819 4.490 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.080 7.606 4.779 1.00 13.55 N ATOM 0 H ASN A 5 0.294 8.693 2.231 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.666 11.337 2.735 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.022 10.681 5.120 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.195 9.683 4.350 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.608 6.748 4.938 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.939 7.590 4.807 1.00 13.55 H new ATOM 52 N PRO A 6 1.353 12.661 3.629 1.00 63.24 N ATOM 53 CA PRO A 6 2.509 13.547 3.792 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.028 4.832 1.00 51.21 C ATOM 55 O PRO A 6 4.706 13.196 4.691 1.00 71.21 O ATOM 56 CB PRO A 6 1.883 14.864 4.259 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.466 4.907 1.00 23.33 C ATOM 58 CD PRO A 6 0.113 13.260 4.153 1.00 53.11 C ATOM 0 HA PRO A 6 3.087 13.636 2.872 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.535 15.386 4.959 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.710 15.539 3.421 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.754 14.232 5.961 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.126 15.276 4.862 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.423 12.569 4.804 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.570 13.537 3.350 1.00 53.11 H new ATOM 66 N ALA A 7 2.969 12.397 5.877 1.00 72.43 N ATOM 67 CA ALA A 7 3.804 11.852 6.940 1.00 32.24 C ATOM 68 C ALA A 7 4.917 10.979 6.370 1.00 71.15 C ATOM 69 O ALA A 7 6.030 10.952 6.896 1.00 70.45 O ATOM 70 CB ALA A 7 2.956 11.056 7.920 1.00 22.10 C ATOM 0 H ALA A 7 1.968 12.251 6.010 1.00 72.43 H new ATOM 0 HA ALA A 7 4.266 12.685 7.469 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.592 10.654 8.709 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.200 11.707 8.359 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.467 10.235 7.395 1.00 22.10 H new ATOM 76 N CYS A 8 4.611 10.266 5.292 1.00 61.15 N ATOM 77 CA CYS A 8 5.584 9.391 4.651 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.152 4.319 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.650 4.520 1.00 71.41 O ATOM 80 CB CYS A 8 4.994 8.783 3.377 1.00 21.33 C ATOM 81 SG CYS A 8 6.185 7.816 2.394 1.00 12.45 S ATOM 0 H CYS A 8 3.695 10.277 4.843 1.00 61.15 H new ATOM 0 HA CYS A 8 5.829 8.590 5.348 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.156 8.140 3.648 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.593 9.585 2.757 1.00 21.33 H new ATOM 86 N GLY A 9 6.706 11.370 3.807 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.181 3.454 1.00 23.44 C ATOM 88 C GLY A 9 7.467 13.463 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.308 13.880 2.765 1.00 0.00 O ATOM 0 H GLY A 9 5.802 11.809 3.631 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.416 12.424 4.357 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.521 11.603 2.812 1.00 23.44 H new ATOM 93 N PRO A 10 8.450 14.112 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.227 15.364 1.375 1.00 2.51 C ATOM 95 C PRO A 10 7.402 15.160 0.109 1.00 23.34 C ATOM 96 O PRO A 10 6.641 16.037 -0.295 1.00 30.02 O ATOM 97 CB PRO A 10 9.644 15.825 1.022 1.00 42.53 C ATOM 98 CG PRO A 10 10.454 14.574 0.997 1.00 73.03 C ATOM 99 CD PRO A 10 9.853 13.672 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.664 16.085 1.967 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.667 16.331 0.057 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.027 16.530 1.760 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.422 14.108 0.012 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.501 14.782 1.217 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.932 12.622 1.757 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.782 3.002 1.00 22.30 H new ATOM 107 N ASN A 11 7.558 13.995 -0.512 1.00 24.10 N ATOM 108 CA ASN A 11 6.826 13.675 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.352 12.225 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.098 11.320 -1.344 1.00 4.34 O ATOM 111 CB ASN A 11 7.707 13.924 -2.958 1.00 51.30 C ATOM 112 CG ASN A 11 7.091 13.377 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.805 13.640 -4.428 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.765 12.725 -5.030 1.00 44.10 N flip ATOM 0 H ASN A 11 8.185 13.257 -0.190 1.00 24.10 H new ATOM 0 HA ASN A 11 5.951 14.323 -1.782 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.876 14.995 -3.070 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.682 13.462 -2.802 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.751 12.547 -4.839 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.337 12.363 -5.882 1.00 44.10 H new ATOM 121 N TYR A 12 5.107 12.012 -2.131 1.00 54.12 N ATOM 122 CA TYR A 12 4.532 10.672 -2.165 1.00 50.23 C ATOM 123 C TYR A 12 4.112 10.295 -3.581 1.00 73.04 C ATOM 124 O TYR A 12 4.229 9.141 -3.990 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.587 -1.224 1.00 31.11 C ATOM 126 CG TYR A 12 2.600 11.901 -1.053 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.729 12.644 0.113 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.781 12.400 -2.060 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.064 13.844 0.274 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.114 13.600 -1.910 1.00 20.33 C ATOM 131 CZ TYR A 12 1.257 14.318 -0.740 1.00 21.22 C ATOM 132 OH TYR A 12 0.594 15.514 -0.586 1.00 64.34 O ATOM 0 H TYR A 12 4.477 12.750 -2.446 1.00 54.12 H new ATOM 0 HA TYR A 12 5.295 9.968 -1.833 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.632 9.841 -1.606 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.666 10.238 -0.248 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.361 12.277 0.908 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.664 11.839 -2.976 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.175 14.408 1.188 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.484 13.974 -2.704 1.00 20.33 H new ATOM 0 HH TYR A 12 0.070 15.704 -1.392 1.00 64.34 H new ATOM 142 N GLY A 13 3.621 11.281 -4.328 1.00 12.13 N ATOM 143 CA GLY A 13 3.191 11.034 -5.692 1.00 53.20 C ATOM 144 C GLY A 13 2.233 9.864 -5.795 1.00 31.21 C ATOM 145 O GLY A 13 2.445 8.945 -6.588 1.00 73.11 O ATOM 0 H GLY A 13 3.514 12.245 -4.013 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.710 11.929 -6.086 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.064 10.841 -6.316 1.00 53.20 H new ATOM 149 N CYS A 14 1.175 9.895 -4.991 1.00 53.11 N ATOM 150 CA CYS A 14 0.181 8.828 -4.993 1.00 43.41 C ATOM 151 C CYS A 14 -0.460 8.686 -6.369 1.00 34.45 C ATOM 152 O CYS A 14 -1.053 9.630 -6.891 1.00 72.32 O ATOM 153 CB CYS A 14 -0.896 9.105 -3.942 1.00 54.11 C ATOM 154 SG CYS A 14 -1.895 7.647 -3.499 1.00 10.54 S ATOM 0 H CYS A 14 0.984 10.648 -4.330 1.00 53.11 H new ATOM 0 HA CYS A 14 0.686 7.893 -4.749 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.419 9.492 -3.042 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.558 9.887 -4.313 1.00 54.11 H new ATOM 159 N GLY A 15 -0.339 7.496 -6.952 1.00 12.15 N ATOM 160 CA GLY A 15 -0.913 7.252 -8.264 1.00 44.01 C ATOM 161 C GLY A 15 -2.196 6.447 -8.194 1.00 44.13 C ATOM 162 O GLY A 15 -2.527 5.883 -7.151 1.00 32.54 O ATOM 0 H GLY A 15 0.145 6.698 -6.540 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.112 8.205 -8.753 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.188 6.722 -8.882 1.00 44.01 H new ATOM 166 N THR A 16 -2.921 6.397 -9.306 1.00 64.31 N ATOM 167 CA THR A 16 -4.178 5.660 -9.366 1.00 34.22 C ATOM 168 C THR A 16 -3.930 4.157 -9.424 1.00 22.24 C ATOM 169 O THR A 16 -4.654 3.375 -8.807 1.00 71.55 O ATOM 170 CB THR A 16 -5.016 6.077 -10.589 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.106 7.505 -10.657 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.413 5.478 -10.517 1.00 64.54 C ATOM 0 H THR A 16 -2.660 6.858 -10.178 1.00 64.31 H new ATOM 0 HA THR A 16 -4.730 5.901 -8.457 1.00 34.22 H new ATOM 0 HB THR A 16 -4.523 5.702 -11.486 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.639 7.762 -11.438 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.987 5.786 -11.391 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.342 4.391 -10.495 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.913 5.828 -9.614 1.00 64.54 H new ATOM 180 N SER A 17 -2.902 3.759 -10.167 1.00 34.15 N ATOM 181 CA SER A 17 -2.561 2.348 -10.307 1.00 12.03 C ATOM 182 C SER A 17 -2.270 1.722 -8.946 1.00 31.13 C ATOM 183 O SER A 17 -2.602 0.563 -8.699 1.00 33.03 O ATOM 184 CB SER A 17 -1.350 2.183 -11.227 1.00 33.33 C ATOM 185 OG SER A 17 -1.338 0.900 -11.829 1.00 13.43 O ATOM 0 H SER A 17 -2.291 4.394 -10.681 1.00 34.15 H new ATOM 0 HA SER A 17 -3.416 1.835 -10.748 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.370 2.951 -12.000 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.433 2.329 -10.656 1.00 33.33 H new ATOM 0 HG SER A 17 -0.555 0.820 -12.413 1.00 13.43 H new ATOM 191 N CYS A 18 -1.647 2.498 -8.067 1.00 24.35 N ATOM 192 CA CYS A 18 -1.308 2.023 -6.730 1.00 32.23 C ATOM 193 C CYS A 18 -2.554 1.933 -5.853 1.00 51.32 C ATOM 194 O CYS A 18 -3.546 2.620 -6.096 1.00 43.40 O ATOM 195 CB CYS A 18 -0.279 2.950 -6.081 1.00 31.43 C ATOM 196 SG CYS A 18 1.378 2.863 -6.832 1.00 43.15 S ATOM 0 H CYS A 18 -1.366 3.460 -8.256 1.00 24.35 H new ATOM 0 HA CYS A 18 -0.878 1.026 -6.824 1.00 32.23 H new ATOM 0 HB2 CYS A 18 -0.641 3.976 -6.143 1.00 31.43 H new ATOM 0 HB3 CYS A 18 -0.200 2.703 -5.022 1.00 31.43 H new ATOM 201 N SER A 19 -2.493 1.083 -4.833 1.00 20.21 N ATOM 202 CA SER A 19 -3.617 0.902 -3.922 1.00 3.43 C ATOM 203 C SER A 19 -3.783 2.118 -3.015 1.00 20.23 C ATOM 204 O SER A 19 -3.384 2.097 -1.853 1.00 74.33 O ATOM 205 CB SER A 19 -3.415 -0.356 -3.075 1.00 33.43 C ATOM 206 OG SER A 19 -2.822 -1.393 -3.835 1.00 15.52 O ATOM 0 H SER A 19 -1.678 0.509 -4.617 1.00 20.21 H new ATOM 0 HA SER A 19 -4.522 0.789 -4.518 1.00 3.43 H new ATOM 0 HB2 SER A 19 -2.784 -0.123 -2.217 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.375 -0.692 -2.683 1.00 33.43 H new ATOM 0 HG SER A 19 -2.702 -2.185 -3.270 1.00 15.52 H new TER 212 SER A 19