USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 170:sc=-0.00952 (180deg=-0.12) USER MOD Single : A 5 SER OG : rot 165:sc= 0.706 USER MOD Single : A 8 ASN : amide:sc= -0.0063 K(o=-0.0063,f=-0.93) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 19:sc= 0.791 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.494 -1.600 -1.644 1.00 2.27 N ATOM 2 CA HIS A 1 -6.657 -0.683 -1.704 1.00 2.26 C ATOM 3 C HIS A 1 -6.306 0.687 -1.126 1.00 1.76 C ATOM 4 O HIS A 1 -7.132 1.324 -0.474 1.00 2.08 O ATOM 5 CB HIS A 1 -7.847 -1.279 -0.943 1.00 2.81 C ATOM 6 CG HIS A 1 -8.469 -2.464 -1.620 1.00 3.60 C ATOM 7 ND1 HIS A 1 -8.163 -3.769 -1.292 1.00 4.28 N ATOM 8 CD2 HIS A 1 -9.393 -2.536 -2.607 1.00 4.28 C ATOM 9 CE1 HIS A 1 -8.869 -4.586 -2.050 1.00 5.11 C ATOM 10 NE2 HIS A 1 -9.624 -3.865 -2.854 1.00 5.12 N ATOM 0 H1 HIS A 1 -5.800 -2.565 -1.882 1.00 2.27 H new ATOM 0 H2 HIS A 1 -4.771 -1.289 -2.324 1.00 2.27 H new ATOM 0 H3 HIS A 1 -5.094 -1.591 -0.684 1.00 2.27 H new ATOM 0 HA HIS A 1 -6.930 -0.556 -2.752 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -7.518 -1.574 0.053 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -8.606 -0.507 -0.813 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -9.861 -1.701 -3.107 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -8.834 -5.665 -2.017 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -10.274 -4.235 -3.547 1.00 5.12 H new ATOM 21 N GLU A 2 -5.074 1.133 -1.359 1.00 1.24 N ATOM 22 CA GLU A 2 -4.630 2.432 -0.879 1.00 0.93 C ATOM 23 C GLU A 2 -3.604 3.027 -1.844 1.00 1.04 C ATOM 24 O GLU A 2 -2.742 3.820 -1.460 1.00 2.06 O ATOM 25 CB GLU A 2 -4.028 2.288 0.521 1.00 0.96 C ATOM 26 CG GLU A 2 -3.861 3.607 1.266 1.00 1.86 C ATOM 27 CD GLU A 2 -5.107 4.468 1.217 1.00 2.49 C ATOM 28 OE1 GLU A 2 -6.059 4.184 1.972 1.00 2.96 O ATOM 29 OE2 GLU A 2 -5.138 5.440 0.433 1.00 2.85 O ATOM 0 H GLU A 2 -4.368 0.611 -1.878 1.00 1.24 H new ATOM 0 HA GLU A 2 -5.485 3.106 -0.827 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.663 1.628 1.112 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -3.055 1.804 0.438 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -3.606 3.402 2.306 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -3.026 4.159 0.836 1.00 1.86 H new ATOM 36 N VAL A 3 -3.736 2.609 -3.107 1.00 0.41 N ATOM 37 CA VAL A 3 -2.806 2.946 -4.194 1.00 0.51 C ATOM 38 C VAL A 3 -1.342 3.017 -3.714 1.00 0.36 C ATOM 39 O VAL A 3 -0.701 4.065 -3.743 1.00 0.47 O ATOM 40 CB VAL A 3 -3.244 4.238 -4.946 1.00 0.84 C ATOM 41 CG1 VAL A 3 -3.256 5.462 -4.041 1.00 1.85 C ATOM 42 CG2 VAL A 3 -2.375 4.474 -6.171 1.00 1.56 C ATOM 0 H VAL A 3 -4.508 2.015 -3.410 1.00 0.41 H new ATOM 0 HA VAL A 3 -2.851 2.128 -4.913 1.00 0.51 H new ATOM 0 HB VAL A 3 -4.271 4.080 -5.276 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -3.568 6.335 -4.614 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -3.953 5.300 -3.219 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.256 5.629 -3.641 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -2.701 5.382 -6.679 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -1.335 4.583 -5.864 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -2.465 3.626 -6.850 1.00 1.56 H new ATOM 52 N PRO A 4 -0.792 1.879 -3.263 1.00 0.22 N ATOM 53 CA PRO A 4 0.572 1.802 -2.762 1.00 0.10 C ATOM 54 C PRO A 4 1.562 1.431 -3.857 1.00 0.12 C ATOM 55 O PRO A 4 1.386 1.812 -5.019 1.00 0.23 O ATOM 56 CB PRO A 4 0.461 0.686 -1.729 1.00 0.29 C ATOM 57 CG PRO A 4 -0.599 -0.232 -2.249 1.00 0.42 C ATOM 58 CD PRO A 4 -1.452 0.565 -3.207 1.00 0.43 C ATOM 0 HA PRO A 4 0.941 2.748 -2.366 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.410 0.163 -1.612 1.00 0.29 H new ATOM 0 HB3 PRO A 4 0.192 1.082 -0.750 1.00 0.29 H new ATOM 0 HG2 PRO A 4 -0.152 -1.088 -2.754 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -1.203 -0.624 -1.431 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.492 0.096 -4.190 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.479 0.649 -2.852 1.00 0.43 H new ATOM 66 N SER A 5 2.595 0.683 -3.496 1.00 0.13 N ATOM 67 CA SER A 5 3.529 0.157 -4.472 1.00 0.18 C ATOM 68 C SER A 5 2.838 -0.910 -5.315 1.00 0.18 C ATOM 69 O SER A 5 3.293 -1.269 -6.401 1.00 0.47 O ATOM 70 CB SER A 5 4.737 -0.427 -3.741 1.00 0.37 C ATOM 71 OG SER A 5 4.322 -1.134 -2.580 1.00 1.59 O ATOM 0 H SER A 5 2.805 0.428 -2.531 1.00 0.13 H new ATOM 0 HA SER A 5 3.868 0.953 -5.135 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.283 -1.096 -4.406 1.00 0.37 H new ATOM 0 HB3 SER A 5 5.422 0.373 -3.461 1.00 0.37 H new ATOM 0 HG SER A 5 5.058 -1.696 -2.258 1.00 1.59 H new ATOM 77 N GLY A 6 1.715 -1.385 -4.793 1.00 0.16 N ATOM 78 CA GLY A 6 0.967 -2.459 -5.409 1.00 0.19 C ATOM 79 C GLY A 6 0.381 -3.369 -4.348 1.00 0.17 C ATOM 80 O GLY A 6 -0.838 -3.498 -4.239 1.00 0.25 O ATOM 0 H GLY A 6 1.301 -1.032 -3.930 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.168 -2.047 -6.026 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.618 -3.032 -6.070 1.00 0.19 H new ATOM 84 N PRO A 7 1.244 -4.009 -3.540 1.00 0.14 N ATOM 85 CA PRO A 7 0.833 -4.847 -2.405 1.00 0.21 C ATOM 86 C PRO A 7 -0.013 -4.102 -1.367 1.00 0.24 C ATOM 87 O PRO A 7 -1.238 -4.221 -1.352 1.00 0.42 O ATOM 88 CB PRO A 7 2.166 -5.280 -1.776 1.00 0.26 C ATOM 89 CG PRO A 7 3.171 -4.320 -2.313 1.00 0.22 C ATOM 90 CD PRO A 7 2.707 -4.007 -3.695 1.00 0.15 C ATOM 0 HA PRO A 7 0.201 -5.670 -2.739 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.122 -5.238 -0.688 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.416 -6.306 -2.046 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.223 -3.420 -1.701 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.169 -4.758 -2.322 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.078 -3.042 -4.040 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.041 -4.754 -4.415 1.00 0.15 H new ATOM 98 N ASN A 8 0.646 -3.308 -0.525 1.00 0.16 N ATOM 99 CA ASN A 8 -0.001 -2.682 0.626 1.00 0.24 C ATOM 100 C ASN A 8 0.616 -1.320 0.894 1.00 0.13 C ATOM 101 O ASN A 8 1.780 -1.088 0.554 1.00 0.24 O ATOM 102 CB ASN A 8 0.158 -3.557 1.874 1.00 0.52 C ATOM 103 CG ASN A 8 -0.773 -4.754 1.894 1.00 1.15 C ATOM 104 OD1 ASN A 8 -1.904 -4.690 1.414 1.00 2.04 O ATOM 105 ND2 ASN A 8 -0.298 -5.856 2.449 1.00 1.87 N ATOM 0 H ASN A 8 1.636 -3.082 -0.620 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.061 -2.568 0.400 1.00 0.24 H new ATOM 0 HB2 ASN A 8 1.189 -3.907 1.934 1.00 0.52 H new ATOM 0 HB3 ASN A 8 -0.025 -2.949 2.760 1.00 0.52 H new ATOM 0 HD21 ASN A 8 -0.875 -6.696 2.491 1.00 1.87 H new ATOM 0 HD22 ASN A 8 0.646 -5.866 2.835 1.00 1.87 H new ATOM 112 N PRO A 9 -0.162 -0.393 1.488 1.00 0.18 N ATOM 113 CA PRO A 9 0.301 0.967 1.815 1.00 0.28 C ATOM 114 C PRO A 9 1.340 1.009 2.934 1.00 0.34 C ATOM 115 O PRO A 9 1.176 1.718 3.929 1.00 0.82 O ATOM 116 CB PRO A 9 -0.979 1.677 2.252 1.00 0.37 C ATOM 117 CG PRO A 9 -1.868 0.592 2.738 1.00 0.39 C ATOM 118 CD PRO A 9 -1.576 -0.589 1.863 1.00 0.32 C ATOM 0 HA PRO A 9 0.805 1.427 0.965 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.779 2.406 3.037 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.433 2.219 1.423 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -1.670 0.363 3.785 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -2.916 0.883 2.668 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -1.725 -1.529 2.394 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.225 -0.611 0.988 1.00 0.32 H new ATOM 126 N SER A 10 2.409 0.256 2.762 1.00 0.94 N ATOM 127 CA SER A 10 3.520 0.274 3.691 1.00 1.08 C ATOM 128 C SER A 10 4.756 0.856 3.015 1.00 0.74 C ATOM 129 O SER A 10 5.871 0.743 3.530 1.00 0.85 O ATOM 130 CB SER A 10 3.796 -1.141 4.202 1.00 1.63 C ATOM 131 OG SER A 10 3.879 -2.068 3.128 1.00 2.03 O ATOM 0 H SER A 10 2.531 -0.383 1.977 1.00 0.94 H new ATOM 0 HA SER A 10 3.266 0.905 4.543 1.00 1.08 H new ATOM 0 HB2 SER A 10 4.728 -1.151 4.767 1.00 1.63 H new ATOM 0 HB3 SER A 10 3.004 -1.444 4.887 1.00 1.63 H new ATOM 0 HG SER A 10 4.058 -2.964 3.482 1.00 2.03 H new ATOM 137 N SER A 11 4.533 1.487 1.852 1.00 0.69 N ATOM 138 CA SER A 11 5.599 2.086 1.036 1.00 1.03 C ATOM 139 C SER A 11 6.739 1.096 0.788 1.00 1.58 C ATOM 140 O SER A 11 7.912 1.468 0.749 1.00 2.41 O ATOM 141 CB SER A 11 6.120 3.389 1.671 1.00 2.20 C ATOM 142 OG SER A 11 6.532 3.203 3.016 1.00 2.99 O ATOM 0 H SER A 11 3.602 1.596 1.449 1.00 0.69 H new ATOM 0 HA SER A 11 5.168 2.337 0.067 1.00 1.03 H new ATOM 0 HB2 SER A 11 6.958 3.767 1.085 1.00 2.20 H new ATOM 0 HB3 SER A 11 5.338 4.147 1.634 1.00 2.20 H new ATOM 0 HG SER A 11 6.682 2.249 3.183 1.00 2.99 H new ATOM 148 N ASN A 12 6.376 -0.164 0.607 1.00 2.18 N ATOM 149 CA ASN A 12 7.347 -1.226 0.400 1.00 3.40 C ATOM 150 C ASN A 12 7.028 -1.974 -0.882 1.00 4.15 C ATOM 151 O ASN A 12 7.820 -1.882 -1.841 1.00 4.53 O ATOM 152 CB ASN A 12 7.349 -2.187 1.593 1.00 4.29 C ATOM 153 CG ASN A 12 8.279 -3.370 1.396 1.00 4.67 C ATOM 154 OD1 ASN A 12 7.874 -4.418 0.893 1.00 4.87 O ATOM 155 ND2 ASN A 12 9.530 -3.214 1.794 1.00 5.23 N ATOM 156 OXT ASN A 12 5.960 -2.616 -0.942 1.00 4.76 O ATOM 0 H ASN A 12 5.406 -0.478 0.599 1.00 2.18 H new ATOM 0 HA ASN A 12 8.340 -0.785 0.313 1.00 3.40 H new ATOM 0 HB2 ASN A 12 7.645 -1.644 2.490 1.00 4.29 H new ATOM 0 HB3 ASN A 12 6.336 -2.552 1.761 1.00 4.29 H new ATOM 0 HD21 ASN A 12 10.198 -3.978 1.689 1.00 5.23 H new ATOM 0 HD22 ASN A 12 9.827 -2.330 2.206 1.00 5.23 H new TER 163 ASN A 12