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 Set 1.1: A 8 ASN : amide:sc= -1.56! C(o=-1!,f=-1.3!) USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0.539 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -169:sc= -0.0247 (180deg=-0.167) USER MOD Single : A 5 SER OG : rot -90:sc= 1.12 USER MOD Single : A 11 SER OG : rot 180:sc= -0.142 USER MOD Single : A 12 ASN : amide:sc= -0.0349 K(o=-0.035,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.173 0.926 -1.692 1.00 2.27 N ATOM 2 CA HIS A 1 -7.752 2.202 -1.208 1.00 2.26 C ATOM 3 C HIS A 1 -6.683 3.285 -1.116 1.00 1.76 C ATOM 4 O HIS A 1 -6.967 4.463 -1.320 1.00 2.08 O ATOM 5 CB HIS A 1 -8.412 1.999 0.165 1.00 2.81 C ATOM 6 CG HIS A 1 -9.030 3.240 0.742 1.00 3.60 C ATOM 7 ND1 HIS A 1 -8.516 3.896 1.840 1.00 4.28 N ATOM 8 CD2 HIS A 1 -10.139 3.930 0.383 1.00 4.28 C ATOM 9 CE1 HIS A 1 -9.278 4.934 2.129 1.00 5.11 C ATOM 10 NE2 HIS A 1 -10.270 4.978 1.260 1.00 5.12 N ATOM 0 H1 HIS A 1 -7.940 0.263 -1.924 1.00 2.27 H new ATOM 0 H2 HIS A 1 -6.601 1.105 -2.542 1.00 2.27 H new ATOM 0 H3 HIS A 1 -6.572 0.514 -0.950 1.00 2.27 H new ATOM 0 HA HIS A 1 -8.508 2.524 -1.924 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -9.181 1.232 0.076 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -7.664 1.621 0.862 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -10.798 3.699 -0.441 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -9.117 5.630 2.939 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -11.013 5.677 1.243 1.00 5.12 H new ATOM 21 N GLU A 2 -5.455 2.889 -0.810 1.00 1.24 N ATOM 22 CA GLU A 2 -4.382 3.850 -0.607 1.00 0.93 C ATOM 23 C GLU A 2 -3.516 3.979 -1.859 1.00 1.04 C ATOM 24 O GLU A 2 -2.803 4.968 -2.021 1.00 2.06 O ATOM 25 CB GLU A 2 -3.527 3.425 0.587 1.00 0.96 C ATOM 26 CG GLU A 2 -2.621 4.527 1.112 1.00 1.86 C ATOM 27 CD GLU A 2 -3.390 5.763 1.533 1.00 2.49 C ATOM 28 OE1 GLU A 2 -4.132 5.694 2.539 1.00 2.96 O ATOM 29 OE2 GLU A 2 -3.254 6.808 0.863 1.00 2.85 O ATOM 0 H GLU A 2 -5.179 1.914 -0.698 1.00 1.24 H new ATOM 0 HA GLU A 2 -4.825 4.825 -0.404 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.182 3.091 1.392 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -2.915 2.570 0.299 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -2.052 4.150 1.962 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -1.900 4.798 0.341 1.00 1.86 H new ATOM 36 N VAL A 3 -3.615 2.996 -2.749 1.00 0.41 N ATOM 37 CA VAL A 3 -2.799 2.943 -3.955 1.00 0.51 C ATOM 38 C VAL A 3 -1.306 3.058 -3.615 1.00 0.36 C ATOM 39 O VAL A 3 -0.690 4.121 -3.759 1.00 0.47 O ATOM 40 CB VAL A 3 -3.218 4.046 -4.942 1.00 0.84 C ATOM 41 CG1 VAL A 3 -2.391 3.994 -6.220 1.00 1.85 C ATOM 42 CG2 VAL A 3 -4.700 3.937 -5.266 1.00 1.56 C ATOM 0 H VAL A 3 -4.263 2.214 -2.653 1.00 0.41 H new ATOM 0 HA VAL A 3 -2.962 1.976 -4.431 1.00 0.51 H new ATOM 0 HB VAL A 3 -3.032 5.007 -4.463 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -2.714 4.787 -6.895 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -1.337 4.130 -5.977 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.530 3.027 -6.704 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -4.978 4.725 -5.965 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -4.904 2.965 -5.715 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -5.281 4.043 -4.350 1.00 1.56 H new ATOM 52 N PRO A 4 -0.716 1.957 -3.125 1.00 0.22 N ATOM 53 CA PRO A 4 0.697 1.899 -2.758 1.00 0.10 C ATOM 54 C PRO A 4 1.571 1.508 -3.950 1.00 0.12 C ATOM 55 O PRO A 4 1.282 1.892 -5.085 1.00 0.23 O ATOM 56 CB PRO A 4 0.689 0.802 -1.698 1.00 0.29 C ATOM 57 CG PRO A 4 -0.343 -0.160 -2.180 1.00 0.42 C ATOM 58 CD PRO A 4 -1.390 0.665 -2.884 1.00 0.43 C ATOM 0 HA PRO A 4 1.105 2.850 -2.416 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.666 0.327 -1.608 1.00 0.29 H new ATOM 0 HB3 PRO A 4 0.436 1.199 -0.715 1.00 0.29 H new ATOM 0 HG2 PRO A 4 0.095 -0.894 -2.857 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -0.778 -0.714 -1.348 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.706 0.199 -3.817 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.282 0.788 -2.270 1.00 0.43 H new ATOM 66 N SER A 5 2.627 0.742 -3.705 1.00 0.13 N ATOM 67 CA SER A 5 3.463 0.244 -4.787 1.00 0.18 C ATOM 68 C SER A 5 2.758 -0.906 -5.503 1.00 0.18 C ATOM 69 O SER A 5 3.128 -1.296 -6.612 1.00 0.47 O ATOM 70 CB SER A 5 4.805 -0.224 -4.230 1.00 0.37 C ATOM 71 OG SER A 5 4.611 -1.101 -3.132 1.00 1.59 O ATOM 0 H SER A 5 2.923 0.454 -2.772 1.00 0.13 H new ATOM 0 HA SER A 5 3.639 1.047 -5.503 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.372 -0.730 -5.011 1.00 0.37 H new ATOM 0 HB3 SER A 5 5.394 0.637 -3.915 1.00 0.37 H new ATOM 0 HG SER A 5 4.572 -0.582 -2.302 1.00 1.59 H new ATOM 77 N GLY A 6 1.727 -1.425 -4.851 1.00 0.16 N ATOM 78 CA GLY A 6 1.001 -2.565 -5.365 1.00 0.19 C ATOM 79 C GLY A 6 0.468 -3.438 -4.242 1.00 0.17 C ATOM 80 O GLY A 6 -0.745 -3.588 -4.097 1.00 0.25 O ATOM 0 H GLY A 6 1.378 -1.069 -3.961 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.173 -2.221 -5.984 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.655 -3.155 -6.007 1.00 0.19 H new ATOM 84 N PRO A 7 1.362 -4.020 -3.421 1.00 0.14 N ATOM 85 CA PRO A 7 0.985 -4.879 -2.288 1.00 0.21 C ATOM 86 C PRO A 7 0.018 -4.214 -1.300 1.00 0.24 C ATOM 87 O PRO A 7 -1.164 -4.559 -1.242 1.00 0.42 O ATOM 88 CB PRO A 7 2.326 -5.169 -1.591 1.00 0.26 C ATOM 89 CG PRO A 7 3.287 -4.174 -2.152 1.00 0.22 C ATOM 90 CD PRO A 7 2.824 -3.919 -3.549 1.00 0.15 C ATOM 0 HA PRO A 7 0.454 -5.764 -2.637 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.238 -5.064 -0.510 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.658 -6.189 -1.786 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.289 -3.256 -1.565 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.306 -4.562 -2.140 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.134 -2.937 -3.907 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.222 -4.653 -4.249 1.00 0.15 H new ATOM 98 N ASN A 8 0.531 -3.259 -0.533 1.00 0.16 N ATOM 99 CA ASN A 8 -0.223 -2.627 0.544 1.00 0.24 C ATOM 100 C ASN A 8 0.491 -1.342 0.946 1.00 0.13 C ATOM 101 O ASN A 8 1.706 -1.249 0.774 1.00 0.24 O ATOM 102 CB ASN A 8 -0.315 -3.593 1.741 1.00 0.52 C ATOM 103 CG ASN A 8 -1.148 -3.055 2.892 1.00 1.15 C ATOM 104 OD1 ASN A 8 -2.370 -3.186 2.902 1.00 2.04 O ATOM 105 ND2 ASN A 8 -0.495 -2.462 3.881 1.00 1.87 N ATOM 0 H ASN A 8 1.480 -2.901 -0.640 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.234 -2.390 0.214 1.00 0.24 H new ATOM 0 HB2 ASN A 8 -0.743 -4.537 1.404 1.00 0.52 H new ATOM 0 HB3 ASN A 8 0.691 -3.809 2.101 1.00 0.52 H new ATOM 0 HD21 ASN A 8 -1.007 -2.097 4.684 1.00 1.87 H new ATOM 0 HD22 ASN A 8 0.520 -2.371 3.839 1.00 1.87 H new ATOM 112 N PRO A 9 -0.244 -0.310 1.416 1.00 0.18 N ATOM 113 CA PRO A 9 0.353 0.952 1.902 1.00 0.28 C ATOM 114 C PRO A 9 1.265 0.786 3.123 1.00 0.34 C ATOM 115 O PRO A 9 1.076 1.438 4.155 1.00 0.82 O ATOM 116 CB PRO A 9 -0.863 1.805 2.264 1.00 0.37 C ATOM 117 CG PRO A 9 -1.961 0.824 2.474 1.00 0.39 C ATOM 118 CD PRO A 9 -1.717 -0.245 1.457 1.00 0.32 C ATOM 0 HA PRO A 9 1.004 1.387 1.143 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.681 2.394 3.163 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.106 2.507 1.467 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -1.942 0.419 3.486 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -2.938 1.287 2.334 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -2.158 -1.197 1.754 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.140 0.013 0.486 1.00 0.32 H new ATOM 126 N SER A 10 2.241 -0.090 2.996 1.00 0.94 N ATOM 127 CA SER A 10 3.300 -0.227 3.974 1.00 1.08 C ATOM 128 C SER A 10 4.628 0.089 3.300 1.00 0.74 C ATOM 129 O SER A 10 5.654 0.273 3.956 1.00 0.85 O ATOM 130 CB SER A 10 3.309 -1.646 4.544 1.00 1.63 C ATOM 131 OG SER A 10 2.032 -1.994 5.056 1.00 2.03 O ATOM 0 H SER A 10 2.322 -0.731 2.206 1.00 0.94 H new ATOM 0 HA SER A 10 3.137 0.466 4.799 1.00 1.08 H new ATOM 0 HB2 SER A 10 3.598 -2.353 3.766 1.00 1.63 H new ATOM 0 HB3 SER A 10 4.055 -1.720 5.335 1.00 1.63 H new ATOM 0 HG SER A 10 2.060 -2.906 5.414 1.00 2.03 H new ATOM 137 N SER A 11 4.585 0.159 1.972 1.00 0.69 N ATOM 138 CA SER A 11 5.754 0.457 1.159 1.00 1.03 C ATOM 139 C SER A 11 5.303 0.991 -0.198 1.00 1.58 C ATOM 140 O SER A 11 4.508 0.353 -0.892 1.00 2.41 O ATOM 141 CB SER A 11 6.623 -0.794 0.976 1.00 2.20 C ATOM 142 OG SER A 11 7.067 -1.299 2.227 1.00 2.99 O ATOM 0 H SER A 11 3.734 0.010 1.430 1.00 0.69 H new ATOM 0 HA SER A 11 6.354 1.213 1.666 1.00 1.03 H new ATOM 0 HB2 SER A 11 6.054 -1.562 0.452 1.00 2.20 H new ATOM 0 HB3 SER A 11 7.484 -0.554 0.352 1.00 2.20 H new ATOM 0 HG SER A 11 7.617 -2.097 2.081 1.00 2.99 H new ATOM 148 N ASN A 12 5.789 2.165 -0.564 1.00 2.18 N ATOM 149 CA ASN A 12 5.390 2.796 -1.815 1.00 3.40 C ATOM 150 C ASN A 12 6.614 3.176 -2.633 1.00 4.15 C ATOM 151 O ASN A 12 6.842 2.553 -3.686 1.00 4.53 O ATOM 152 CB ASN A 12 4.525 4.029 -1.541 1.00 4.29 C ATOM 153 CG ASN A 12 4.073 4.717 -2.813 1.00 4.67 C ATOM 154 OD1 ASN A 12 3.046 4.361 -3.393 1.00 4.87 O ATOM 155 ND2 ASN A 12 4.826 5.713 -3.251 1.00 5.23 N ATOM 156 OXT ASN A 12 7.362 4.080 -2.200 1.00 4.76 O ATOM 0 H ASN A 12 6.460 2.702 -0.015 1.00 2.18 H new ATOM 0 HA ASN A 12 4.800 2.081 -2.389 1.00 3.40 H new ATOM 0 HB2 ASN A 12 3.650 3.733 -0.962 1.00 4.29 H new ATOM 0 HB3 ASN A 12 5.088 4.735 -0.931 1.00 4.29 H new ATOM 0 HD21 ASN A 12 4.563 6.217 -4.098 1.00 5.23 H new ATOM 0 HD22 ASN A 12 5.669 5.977 -2.742 1.00 5.23 H new TER 163 ASN A 12