USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 hydrogens (12 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 2 ABA HN2 : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 ABA HG3 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA HG1 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA H : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 ABA HN2 : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 ABA HG1 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA H : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -137:sc= 0.0663 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -3.44! C(o=-3.4!,f=-5.9!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.117 0.562 -5.525 1.00 1.00 N ATOM 2 CA GLY A 1 -7.147 -0.566 -4.544 1.00 1.00 C ATOM 3 C GLY A 1 -5.752 -0.757 -3.956 1.00 1.00 C ATOM 4 O GLY A 1 -4.979 0.196 -3.861 1.00 1.00 O ATOM 0 H1 GLY A 1 -7.957 1.161 -5.391 1.00 1.00 H new ATOM 0 H2 GLY A 1 -6.259 1.130 -5.374 1.00 1.00 H new ATOM 0 H3 GLY A 1 -7.114 0.181 -6.493 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.863 -0.354 -3.750 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -7.476 -1.482 -5.035 1.00 1.00 H new HETATM 10 N ABA A 2 -5.433 -1.990 -3.559 1.00 1.00 N HETATM 11 CA ABA A 2 -4.121 -2.301 -2.983 1.00 1.00 C HETATM 12 C ABA A 2 -3.899 -1.566 -1.652 1.00 1.00 C HETATM 13 O ABA A 2 -3.424 -2.157 -0.686 1.00 1.00 O HETATM 14 CB ABA A 2 -3.017 -1.964 -4.006 1.00 1.00 C HETATM 15 CG ABA A 2 -1.940 -1.193 -3.389 1.00 1.00 C HETATM 0 HG2 ABA A 2 -2.341 -0.261 -2.992 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -3.445 -1.398 -4.833 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -2.613 -2.885 -4.426 1.00 1.00 H new HETATM 0 HA ABA A 2 -4.080 -3.367 -2.760 1.00 1.00 H new ATOM 21 N CYS A 3 -4.257 -0.289 -1.593 1.00 1.00 N ATOM 22 CA CYS A 3 -4.098 0.481 -0.358 1.00 1.00 C ATOM 23 C CYS A 3 -4.798 -0.227 0.798 1.00 1.00 C ATOM 24 O CYS A 3 -4.444 -0.052 1.961 1.00 1.00 O ATOM 25 CB CYS A 3 -4.686 1.885 -0.532 1.00 1.00 C ATOM 26 SG CYS A 3 -3.419 3.124 -0.152 1.00 1.00 S ATOM 0 H CYS A 3 -4.655 0.233 -2.374 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.034 0.563 -0.135 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.044 2.017 -1.553 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.545 2.015 0.126 1.00 1.00 H new ATOM 31 N SER A 4 -5.793 -1.032 0.453 1.00 1.00 N ATOM 32 CA SER A 4 -6.558 -1.784 1.444 1.00 1.00 C ATOM 33 C SER A 4 -5.958 -3.173 1.655 1.00 1.00 C ATOM 34 O SER A 4 -6.221 -3.830 2.663 1.00 1.00 O ATOM 35 CB SER A 4 -8.000 -1.914 0.964 1.00 1.00 C ATOM 36 OG SER A 4 -8.795 -2.501 1.991 1.00 1.00 O ATOM 0 H SER A 4 -6.092 -1.183 -0.510 1.00 1.00 H new ATOM 0 HA SER A 4 -6.526 -1.251 2.394 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.396 -0.933 0.700 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.040 -2.527 0.064 1.00 1.00 H new ATOM 0 HG SER A 4 -9.721 -2.582 1.681 1.00 1.00 H new ATOM 42 N ASP A 5 -5.145 -3.612 0.700 1.00 1.00 N ATOM 43 CA ASP A 5 -4.505 -4.922 0.788 1.00 1.00 C ATOM 44 C ASP A 5 -3.058 -4.784 1.286 1.00 1.00 C ATOM 45 O ASP A 5 -2.191 -4.275 0.570 1.00 1.00 O ATOM 46 CB ASP A 5 -4.521 -5.596 -0.597 1.00 1.00 C ATOM 47 CG ASP A 5 -5.356 -6.869 -0.563 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.411 -6.849 0.042 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.929 -7.844 -1.146 1.00 1.00 O ATOM 0 H ASP A 5 -4.914 -3.083 -0.141 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.057 -5.537 1.499 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.927 -4.908 -1.338 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.502 -5.831 -0.905 1.00 1.00 H new ATOM 54 N PRO A 6 -2.780 -5.231 2.488 1.00 1.00 N ATOM 55 CA PRO A 6 -1.410 -5.155 3.076 1.00 1.00 C ATOM 56 C PRO A 6 -0.326 -5.475 2.045 1.00 1.00 C ATOM 57 O PRO A 6 0.662 -4.749 1.921 1.00 1.00 O ATOM 58 CB PRO A 6 -1.453 -6.203 4.187 1.00 1.00 C ATOM 59 CG PRO A 6 -2.881 -6.244 4.631 1.00 1.00 C ATOM 60 CD PRO A 6 -3.737 -5.853 3.421 1.00 1.00 C ATOM 0 HA PRO A 6 -1.160 -4.157 3.435 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.126 -7.177 3.823 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.792 -5.932 5.010 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.146 -7.240 4.986 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.047 -5.556 5.460 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.219 -6.723 2.976 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.529 -5.159 3.701 1.00 1.00 H new ATOM 68 N ARG A 7 -0.536 -6.554 1.296 1.00 1.00 N ATOM 69 CA ARG A 7 0.412 -6.968 0.261 1.00 1.00 C ATOM 70 C ARG A 7 0.850 -5.771 -0.583 1.00 1.00 C ATOM 71 O ARG A 7 2.014 -5.661 -0.971 1.00 1.00 O ATOM 72 CB ARG A 7 -0.245 -8.028 -0.629 1.00 1.00 C ATOM 73 CG ARG A 7 0.784 -8.591 -1.617 1.00 1.00 C ATOM 74 CD ARG A 7 0.358 -9.994 -2.049 1.00 1.00 C ATOM 75 NE ARG A 7 0.477 -10.915 -0.920 1.00 1.00 N ATOM 76 CZ ARG A 7 0.172 -12.191 -1.021 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.271 -12.671 -2.128 1.00 1.00 N ATOM 78 NH2 ARG A 7 0.312 -12.959 -0.005 1.00 1.00 N ATOM 0 H ARG A 7 -1.353 -7.158 1.385 1.00 1.00 H new ATOM 0 HA ARG A 7 1.298 -7.387 0.738 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.649 -8.832 -0.014 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.082 -7.591 -1.173 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.864 -7.939 -2.487 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.770 -8.625 -1.153 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.670 -9.977 -2.410 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.981 -10.335 -2.876 1.00 1.00 H new ATOM 0 HE ARG A 7 0.807 -10.557 -0.024 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.389 -12.061 -2.937 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.505 -13.661 -2.197 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.658 -12.580 0.877 1.00 1.00 H new ATOM 0 HH22 ARG A 7 0.077 -13.949 -0.078 1.00 1.00 H new HETATM 92 N ABA A 8 -0.089 -4.866 -0.841 1.00 1.00 N HETATM 93 CA ABA A 8 0.210 -3.666 -1.613 1.00 1.00 C HETATM 94 C ABA A 8 0.632 -2.541 -0.666 1.00 1.00 C HETATM 95 O ABA A 8 1.726 -1.993 -0.785 1.00 1.00 O HETATM 96 CB ABA A 8 -1.023 -3.246 -2.430 1.00 1.00 C HETATM 97 CG ABA A 8 -0.999 -1.797 -2.649 1.00 1.00 C HETATM 0 HG3 ABA A 8 -0.095 -1.526 -3.194 1.00 1.00 H new HETATM 0 HG2 ABA A 8 -1.010 -1.283 -1.688 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -1.934 -3.529 -1.903 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -1.033 -3.768 -3.387 1.00 1.00 H new HETATM 0 HA ABA A 8 1.028 -3.873 -2.303 1.00 1.00 H new ATOM 103 N ASN A 9 -0.245 -2.210 0.275 1.00 1.00 N ATOM 104 CA ASN A 9 0.035 -1.153 1.252 1.00 1.00 C ATOM 105 C ASN A 9 1.467 -1.261 1.796 1.00 1.00 C ATOM 106 O ASN A 9 2.117 -0.247 2.060 1.00 1.00 O ATOM 107 CB ASN A 9 -0.972 -1.252 2.406 1.00 1.00 C ATOM 108 CG ASN A 9 -1.210 0.120 3.019 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.265 0.822 3.362 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.420 0.554 3.167 1.00 1.00 N ATOM 0 H ASN A 9 -1.156 -2.655 0.386 1.00 1.00 H new ATOM 0 HA ASN A 9 -0.061 -0.187 0.756 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.913 -1.663 2.042 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.598 -1.937 3.166 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.585 1.477 3.568 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.209 -0.027 2.883 1.00 1.00 H new ATOM 117 N TYR A 10 1.956 -2.490 1.960 1.00 1.00 N ATOM 118 CA TYR A 10 3.313 -2.704 2.472 1.00 1.00 C ATOM 119 C TYR A 10 4.360 -2.419 1.393 1.00 1.00 C ATOM 120 O TYR A 10 5.456 -1.939 1.683 1.00 1.00 O ATOM 121 CB TYR A 10 3.465 -4.151 2.957 1.00 1.00 C ATOM 122 CG TYR A 10 2.895 -4.291 4.350 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.574 -3.910 4.609 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.686 -4.809 5.381 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.046 -4.043 5.899 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.156 -4.944 6.670 1.00 1.00 C ATOM 127 CZ TYR A 10 1.837 -4.561 6.927 1.00 1.00 C ATOM 128 OH TYR A 10 1.314 -4.695 8.193 1.00 1.00 O ATOM 0 H TYR A 10 1.441 -3.345 1.749 1.00 1.00 H new ATOM 0 HA TYR A 10 3.473 -2.016 3.302 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.951 -4.828 2.275 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.517 -4.435 2.955 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.961 -3.513 3.813 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.706 -5.105 5.183 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.027 -3.745 6.099 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.767 -5.344 7.466 1.00 1.00 H new ATOM 0 HH TYR A 10 1.994 -5.071 8.790 1.00 1.00 H new ATOM 138 N ASP A 11 4.016 -2.727 0.150 1.00 1.00 N ATOM 139 CA ASP A 11 4.931 -2.513 -0.968 1.00 1.00 C ATOM 140 C ASP A 11 4.715 -1.136 -1.613 1.00 1.00 C ATOM 141 O ASP A 11 5.602 -0.616 -2.292 1.00 1.00 O ATOM 142 CB ASP A 11 4.733 -3.624 -2.007 1.00 1.00 C ATOM 143 CG ASP A 11 5.750 -4.730 -1.781 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.555 -5.515 -0.877 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.709 -4.780 -2.525 1.00 1.00 O ATOM 0 H ASP A 11 3.114 -3.125 -0.111 1.00 1.00 H new ATOM 0 HA ASP A 11 5.953 -2.542 -0.590 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.723 -4.026 -1.934 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.842 -3.217 -3.012 1.00 1.00 H new ATOM 150 N HIS A 12 3.537 -0.553 -1.397 1.00 1.00 N ATOM 151 CA HIS A 12 3.218 0.763 -1.966 1.00 1.00 C ATOM 152 C HIS A 12 2.935 1.802 -0.871 1.00 1.00 C ATOM 153 O HIS A 12 1.923 2.505 -0.917 1.00 1.00 O ATOM 154 CB HIS A 12 1.999 0.650 -2.890 1.00 1.00 C ATOM 155 CG HIS A 12 2.300 -0.315 -4.001 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.636 0.105 -5.277 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.321 -1.685 -4.040 1.00 1.00 C ATOM 158 CE1 HIS A 12 2.843 -0.993 -6.024 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.662 -2.112 -5.320 1.00 1.00 N ATOM 0 H HIS A 12 2.790 -0.964 -0.837 1.00 1.00 H new ATOM 0 HA HIS A 12 4.086 1.097 -2.534 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.131 0.311 -2.325 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.749 1.628 -3.301 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.106 -2.334 -3.204 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.122 -0.972 -7.067 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.754 -3.073 -5.649 1.00 1.00 H new ATOM 167 N PRO A 13 3.805 1.936 0.098 1.00 1.00 N ATOM 168 CA PRO A 13 3.617 2.931 1.194 1.00 1.00 C ATOM 169 C PRO A 13 3.435 4.341 0.633 1.00 1.00 C ATOM 170 O PRO A 13 2.777 5.186 1.235 1.00 1.00 O ATOM 171 CB PRO A 13 4.902 2.825 2.031 1.00 1.00 C ATOM 172 CG PRO A 13 5.873 2.042 1.204 1.00 1.00 C ATOM 173 CD PRO A 13 5.049 1.174 0.257 1.00 1.00 C ATOM 0 HA PRO A 13 2.723 2.733 1.785 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.298 3.813 2.265 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.708 2.327 2.981 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.529 2.709 0.644 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.510 1.425 1.837 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.555 1.027 -0.697 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.864 0.185 0.676 1.00 1.00 H new ATOM 181 N GLU A 14 4.021 4.570 -0.536 1.00 1.00 N ATOM 182 CA GLU A 14 3.936 5.863 -1.210 1.00 1.00 C ATOM 183 C GLU A 14 2.481 6.300 -1.417 1.00 1.00 C ATOM 184 O GLU A 14 2.141 7.471 -1.231 1.00 1.00 O ATOM 185 CB GLU A 14 4.638 5.760 -2.568 1.00 1.00 C ATOM 186 CG GLU A 14 4.567 7.107 -3.293 1.00 1.00 C ATOM 187 CD GLU A 14 5.489 7.094 -4.501 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.643 7.434 -4.336 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.031 6.741 -5.569 1.00 1.00 O ATOM 0 H GLU A 14 4.565 3.871 -1.042 1.00 1.00 H new ATOM 0 HA GLU A 14 4.421 6.611 -0.583 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.678 5.466 -2.428 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.167 4.986 -3.173 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.543 7.306 -3.609 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.854 7.910 -2.615 1.00 1.00 H new ATOM 196 N ILE A 15 1.632 5.359 -1.819 1.00 1.00 N ATOM 197 CA ILE A 15 0.223 5.668 -2.071 1.00 1.00 C ATOM 198 C ILE A 15 -0.587 5.744 -0.774 1.00 1.00 C ATOM 199 O ILE A 15 -1.395 6.655 -0.597 1.00 1.00 O ATOM 200 CB ILE A 15 -0.388 4.624 -3.019 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.811 3.372 -2.242 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.637 4.232 -4.086 1.00 1.00 C ATOM 203 CD1 ILE A 15 -1.240 2.280 -3.224 1.00 1.00 C ATOM 0 H ILE A 15 1.889 4.385 -1.977 1.00 1.00 H new ATOM 0 HA ILE A 15 0.181 6.650 -2.541 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.267 5.061 -3.493 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.015 3.017 -1.626 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.632 3.611 -1.566 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.200 3.492 -4.756 1.00 1.00 H new ATOM 0 HG22 ILE A 15 0.923 5.115 -4.658 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.519 3.810 -3.605 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.540 1.390 -2.670 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -2.079 2.637 -3.821 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.406 2.034 -3.881 1.00 1.00 H new ATOM 215 N CYS A 16 -0.383 4.783 0.122 1.00 1.00 N ATOM 216 CA CYS A 16 -1.125 4.769 1.389 1.00 1.00 C ATOM 217 C CYS A 16 -0.471 5.667 2.437 1.00 1.00 C ATOM 218 O CYS A 16 -1.146 6.174 3.331 1.00 1.00 O ATOM 219 CB CYS A 16 -1.227 3.340 1.927 1.00 1.00 C ATOM 220 SG CYS A 16 -2.941 2.774 1.780 1.00 1.00 S ATOM 0 H CYS A 16 0.277 4.014 0.003 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.124 5.156 1.188 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.563 2.680 1.369 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.908 3.306 2.969 1.00 1.00 H new HETATM 225 N NH2 A 17 0.804 5.893 2.396 1.00 1.00 N TER 228 NH2 A 17