USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 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 Set 1.1: A 8 ASN : amide:sc= -1.06 K(o=-0.46,f=-2) USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0.601 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -27:sc= 0.36 USER MOD Single : A 11 SER OG : rot -56:sc= 0.0633 USER MOD Single : A 12 ASN : amide:sc= -2.19! K(o=-2.2!,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.967 -1.014 -0.738 1.00 2.27 N ATOM 2 CA HIS A 1 -7.724 0.236 -0.479 1.00 2.26 C ATOM 3 C HIS A 1 -6.912 1.424 -0.959 1.00 1.76 C ATOM 4 O HIS A 1 -7.263 2.081 -1.939 1.00 2.08 O ATOM 5 CB HIS A 1 -8.043 0.406 1.013 1.00 2.81 C ATOM 6 CG HIS A 1 -8.975 -0.623 1.580 1.00 3.60 C ATOM 7 ND1 HIS A 1 -10.341 -0.586 1.399 1.00 4.28 N ATOM 8 CD2 HIS A 1 -8.733 -1.709 2.352 1.00 4.28 C ATOM 9 CE1 HIS A 1 -10.895 -1.599 2.035 1.00 5.11 C ATOM 10 NE2 HIS A 1 -9.941 -2.296 2.621 1.00 5.12 N ATOM 0 H1 HIS A 1 -7.522 -1.830 -0.410 1.00 2.27 H new ATOM 0 H2 HIS A 1 -6.787 -1.106 -1.758 1.00 2.27 H new ATOM 0 H3 HIS A 1 -6.061 -0.983 -0.228 1.00 2.27 H new ATOM 0 HA HIS A 1 -8.668 0.178 -1.021 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -7.109 0.378 1.575 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -8.478 1.393 1.166 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -7.766 -2.049 2.693 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -11.951 -1.821 2.070 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -10.080 -3.136 3.183 1.00 5.12 H new ATOM 21 N GLU A 2 -5.813 1.689 -0.264 1.00 1.24 N ATOM 22 CA GLU A 2 -4.890 2.738 -0.661 1.00 0.93 C ATOM 23 C GLU A 2 -4.160 2.317 -1.927 1.00 1.04 C ATOM 24 O GLU A 2 -4.116 1.132 -2.257 1.00 2.06 O ATOM 25 CB GLU A 2 -3.874 2.997 0.457 1.00 0.96 C ATOM 26 CG GLU A 2 -3.003 4.227 0.236 1.00 1.86 C ATOM 27 CD GLU A 2 -3.811 5.493 0.034 1.00 2.49 C ATOM 28 OE1 GLU A 2 -4.317 5.711 -1.086 1.00 2.85 O ATOM 29 OE2 GLU A 2 -3.952 6.274 1.002 1.00 2.96 O ATOM 0 H GLU A 2 -5.541 1.187 0.581 1.00 1.24 H new ATOM 0 HA GLU A 2 -5.450 3.654 -0.849 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.409 3.109 1.400 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -3.230 2.123 0.557 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -2.342 4.357 1.093 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -2.368 4.065 -0.635 1.00 1.86 H new ATOM 36 N VAL A 3 -3.603 3.275 -2.640 1.00 0.41 N ATOM 37 CA VAL A 3 -2.786 2.967 -3.797 1.00 0.51 C ATOM 38 C VAL A 3 -1.309 3.047 -3.420 1.00 0.36 C ATOM 39 O VAL A 3 -0.739 4.134 -3.349 1.00 0.47 O ATOM 40 CB VAL A 3 -3.070 3.917 -4.976 1.00 0.84 C ATOM 41 CG1 VAL A 3 -2.327 3.452 -6.217 1.00 1.85 C ATOM 42 CG2 VAL A 3 -4.564 4.006 -5.248 1.00 1.56 C ATOM 0 H VAL A 3 -3.700 4.270 -2.440 1.00 0.41 H new ATOM 0 HA VAL A 3 -3.038 1.956 -4.118 1.00 0.51 H new ATOM 0 HB VAL A 3 -2.714 4.913 -4.711 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -2.536 4.132 -7.043 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -1.255 3.443 -6.017 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.655 2.447 -6.482 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -4.742 4.682 -6.084 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -4.949 3.016 -5.493 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -5.073 4.384 -4.361 1.00 1.56 H new ATOM 52 N PRO A 4 -0.685 1.897 -3.132 1.00 0.22 N ATOM 53 CA PRO A 4 0.715 1.816 -2.751 1.00 0.10 C ATOM 54 C PRO A 4 1.606 1.496 -3.952 1.00 0.12 C ATOM 55 O PRO A 4 1.338 1.952 -5.063 1.00 0.23 O ATOM 56 CB PRO A 4 0.684 0.660 -1.755 1.00 0.29 C ATOM 57 CG PRO A 4 -0.387 -0.260 -2.262 1.00 0.42 C ATOM 58 CD PRO A 4 -1.295 0.559 -3.152 1.00 0.43 C ATOM 0 HA PRO A 4 1.123 2.743 -2.349 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.648 0.154 -1.707 1.00 0.29 H new ATOM 0 HB3 PRO A 4 0.458 1.012 -0.748 1.00 0.29 H new ATOM 0 HG2 PRO A 4 0.050 -1.090 -2.817 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -0.948 -0.691 -1.433 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.338 0.153 -4.163 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.317 0.579 -2.773 1.00 0.43 H new ATOM 66 N SER A 5 2.658 0.709 -3.744 1.00 0.13 N ATOM 67 CA SER A 5 3.484 0.256 -4.857 1.00 0.18 C ATOM 68 C SER A 5 2.827 -0.960 -5.507 1.00 0.18 C ATOM 69 O SER A 5 3.304 -1.494 -6.506 1.00 0.47 O ATOM 70 CB SER A 5 4.897 -0.088 -4.370 1.00 0.37 C ATOM 71 OG SER A 5 5.752 -0.435 -5.447 1.00 1.59 O ATOM 0 H SER A 5 2.955 0.376 -2.827 1.00 0.13 H new ATOM 0 HA SER A 5 3.569 1.054 -5.594 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.315 0.764 -3.833 1.00 0.37 H new ATOM 0 HB3 SER A 5 4.847 -0.916 -3.663 1.00 0.37 H new ATOM 0 HG SER A 5 5.219 -0.807 -6.181 1.00 1.59 H new ATOM 77 N GLY A 6 1.711 -1.378 -4.925 1.00 0.16 N ATOM 78 CA GLY A 6 1.010 -2.550 -5.394 1.00 0.19 C ATOM 79 C GLY A 6 0.445 -3.361 -4.246 1.00 0.17 C ATOM 80 O GLY A 6 -0.767 -3.405 -4.062 1.00 0.25 O ATOM 0 H GLY A 6 1.276 -0.917 -4.126 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.201 -2.248 -6.059 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.689 -3.171 -5.979 1.00 0.19 H new ATOM 84 N PRO A 7 1.319 -3.996 -3.445 1.00 0.14 N ATOM 85 CA PRO A 7 0.916 -4.845 -2.309 1.00 0.21 C ATOM 86 C PRO A 7 0.000 -4.149 -1.295 1.00 0.24 C ATOM 87 O PRO A 7 -1.210 -4.377 -1.275 1.00 0.42 O ATOM 88 CB PRO A 7 2.253 -5.209 -1.640 1.00 0.26 C ATOM 89 CG PRO A 7 3.247 -4.246 -2.202 1.00 0.22 C ATOM 90 CD PRO A 7 2.781 -3.964 -3.593 1.00 0.15 C ATOM 0 HA PRO A 7 0.331 -5.696 -2.658 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.188 -5.120 -0.556 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.535 -6.239 -1.859 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.289 -3.333 -1.609 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.250 -4.672 -2.202 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.133 -2.997 -3.952 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.135 -4.714 -4.301 1.00 0.15 H new ATOM 98 N ASN A 8 0.584 -3.294 -0.464 1.00 0.16 N ATOM 99 CA ASN A 8 -0.129 -2.686 0.653 1.00 0.24 C ATOM 100 C ASN A 8 0.524 -1.356 1.001 1.00 0.13 C ATOM 101 O ASN A 8 1.739 -1.221 0.861 1.00 0.24 O ATOM 102 CB ASN A 8 -0.091 -3.638 1.860 1.00 0.52 C ATOM 103 CG ASN A 8 -0.846 -3.115 3.068 1.00 1.15 C ATOM 104 OD1 ASN A 8 -2.057 -3.304 3.182 1.00 2.04 O ATOM 105 ND2 ASN A 8 -0.141 -2.474 3.987 1.00 1.87 N ATOM 0 H ASN A 8 1.559 -3.004 -0.544 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.169 -2.507 0.380 1.00 0.24 H new ATOM 0 HB2 ASN A 8 -0.512 -4.600 1.567 1.00 0.52 H new ATOM 0 HB3 ASN A 8 0.947 -3.816 2.140 1.00 0.52 H new ATOM 0 HD21 ASN A 8 -0.600 -2.117 4.825 1.00 1.87 H new ATOM 0 HD22 ASN A 8 0.861 -2.337 3.857 1.00 1.87 H new ATOM 112 N PRO A 9 -0.267 -0.342 1.415 1.00 0.18 N ATOM 113 CA PRO A 9 0.267 0.967 1.812 1.00 0.28 C ATOM 114 C PRO A 9 1.152 0.891 3.049 1.00 0.34 C ATOM 115 O PRO A 9 0.725 1.195 4.164 1.00 0.82 O ATOM 116 CB PRO A 9 -0.985 1.799 2.094 1.00 0.37 C ATOM 117 CG PRO A 9 -2.041 0.798 2.400 1.00 0.39 C ATOM 118 CD PRO A 9 -1.740 -0.374 1.511 1.00 0.32 C ATOM 0 HA PRO A 9 0.907 1.390 1.038 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.829 2.479 2.932 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.256 2.411 1.234 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -2.019 0.511 3.451 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -3.034 1.200 2.200 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -2.097 -1.310 1.941 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.211 -0.272 0.534 1.00 0.32 H new ATOM 126 N SER A 10 2.380 0.457 2.840 1.00 0.94 N ATOM 127 CA SER A 10 3.369 0.410 3.895 1.00 1.08 C ATOM 128 C SER A 10 4.582 1.242 3.499 1.00 0.74 C ATOM 129 O SER A 10 5.648 1.138 4.103 1.00 0.85 O ATOM 130 CB SER A 10 3.770 -1.038 4.175 1.00 1.63 C ATOM 131 OG SER A 10 2.632 -1.823 4.493 1.00 2.03 O ATOM 0 H SER A 10 2.718 0.128 1.936 1.00 0.94 H new ATOM 0 HA SER A 10 2.944 0.828 4.808 1.00 1.08 H new ATOM 0 HB2 SER A 10 4.274 -1.456 3.303 1.00 1.63 H new ATOM 0 HB3 SER A 10 4.482 -1.070 5.000 1.00 1.63 H new ATOM 0 HG SER A 10 2.910 -2.747 4.667 1.00 2.03 H new ATOM 137 N SER A 11 4.401 2.043 2.447 1.00 0.69 N ATOM 138 CA SER A 11 5.410 3.001 2.000 1.00 1.03 C ATOM 139 C SER A 11 6.703 2.294 1.579 1.00 1.58 C ATOM 140 O SER A 11 7.803 2.696 1.965 1.00 2.41 O ATOM 141 CB SER A 11 5.689 4.023 3.110 1.00 2.20 C ATOM 142 OG SER A 11 6.381 5.159 2.614 1.00 2.99 O ATOM 0 H SER A 11 3.551 2.045 1.883 1.00 0.69 H new ATOM 0 HA SER A 11 5.022 3.523 1.126 1.00 1.03 H new ATOM 0 HB2 SER A 11 4.748 4.338 3.560 1.00 2.20 H new ATOM 0 HB3 SER A 11 6.278 3.553 3.898 1.00 2.20 H new ATOM 0 HG SER A 11 7.206 4.871 2.170 1.00 2.99 H new ATOM 148 N ASN A 12 6.567 1.244 0.781 1.00 2.18 N ATOM 149 CA ASN A 12 7.722 0.500 0.298 1.00 3.40 C ATOM 150 C ASN A 12 7.551 0.181 -1.177 1.00 4.15 C ATOM 151 O ASN A 12 6.402 -0.064 -1.600 1.00 4.53 O ATOM 152 CB ASN A 12 7.941 -0.788 1.109 1.00 4.29 C ATOM 153 CG ASN A 12 6.860 -1.832 0.889 1.00 4.67 C ATOM 154 OD1 ASN A 12 6.991 -2.715 0.039 1.00 4.87 O ATOM 155 ND2 ASN A 12 5.789 -1.741 1.657 1.00 5.23 N ATOM 156 OXT ASN A 12 8.559 0.194 -1.911 1.00 4.76 O ATOM 0 H ASN A 12 5.669 0.888 0.454 1.00 2.18 H new ATOM 0 HA ASN A 12 8.607 1.123 0.428 1.00 3.40 H new ATOM 0 HB2 ASN A 12 8.908 -1.216 0.843 1.00 4.29 H new ATOM 0 HB3 ASN A 12 7.984 -0.538 2.169 1.00 4.29 H new ATOM 0 HD21 ASN A 12 5.032 -2.417 1.558 1.00 5.23 H new ATOM 0 HD22 ASN A 12 5.719 -0.995 2.349 1.00 5.23 H new TER 163 ASN A 12