USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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= -0.0306 X(o=-0.031,f=-0.14) USER MOD Single : A 1 HIS N :NH3+ -174:sc= 0 (180deg=-0.0171) USER MOD Single : A 5 SER OG : rot 23:sc= 0.6 USER MOD Single : A 8 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.23) USER MOD Single : A 11 SER OG : rot -140:sc= 0.0204 USER MOD Single : A 12 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.748 -3.039 -4.786 1.00 3.20 N ATOM 2 CA HIS A 1 -4.271 -2.300 -3.595 1.00 2.79 C ATOM 3 C HIS A 1 -4.650 -0.835 -3.723 1.00 2.15 C ATOM 4 O HIS A 1 -4.301 -0.183 -4.708 1.00 2.66 O ATOM 5 CB HIS A 1 -2.748 -2.419 -3.445 1.00 3.59 C ATOM 6 CG HIS A 1 -2.242 -3.826 -3.326 1.00 4.44 C ATOM 7 ND1 HIS A 1 -1.254 -4.338 -4.138 1.00 5.02 N ATOM 8 CD2 HIS A 1 -2.572 -4.823 -2.470 1.00 5.19 C ATOM 9 CE1 HIS A 1 -0.999 -5.584 -3.789 1.00 5.90 C ATOM 10 NE2 HIS A 1 -1.785 -5.903 -2.779 1.00 6.01 N ATOM 0 H1 HIS A 1 -4.580 -4.057 -4.653 1.00 3.20 H new ATOM 0 H2 HIS A 1 -5.766 -2.870 -4.914 1.00 3.20 H new ATOM 0 H3 HIS A 1 -4.234 -2.710 -5.628 1.00 3.20 H new ATOM 0 HA HIS A 1 -4.740 -2.733 -2.712 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -2.273 -1.947 -4.305 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -2.438 -1.859 -2.563 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -3.317 -4.776 -1.689 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -0.270 -6.233 -4.252 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -1.804 -6.806 -2.305 1.00 6.01 H new ATOM 21 N GLU A 2 -5.375 -0.315 -2.739 1.00 1.36 N ATOM 22 CA GLU A 2 -5.820 1.067 -2.797 1.00 0.94 C ATOM 23 C GLU A 2 -4.822 1.993 -2.100 1.00 0.89 C ATOM 24 O GLU A 2 -3.852 2.432 -2.716 1.00 1.36 O ATOM 25 CB GLU A 2 -7.220 1.223 -2.198 1.00 0.96 C ATOM 26 CG GLU A 2 -7.852 2.575 -2.490 1.00 0.86 C ATOM 27 CD GLU A 2 -8.126 2.780 -3.966 1.00 1.36 C ATOM 28 OE1 GLU A 2 -7.177 3.069 -4.727 1.00 1.95 O ATOM 29 OE2 GLU A 2 -9.296 2.644 -4.378 1.00 1.39 O ATOM 0 H GLU A 2 -5.663 -0.824 -1.903 1.00 1.36 H new ATOM 0 HA GLU A 2 -5.872 1.356 -3.847 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -7.865 0.436 -2.589 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.164 1.082 -1.119 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -8.786 2.664 -1.935 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -7.192 3.366 -2.133 1.00 0.86 H new ATOM 36 N VAL A 3 -5.032 2.265 -0.815 1.00 0.45 N ATOM 37 CA VAL A 3 -4.144 3.157 -0.084 1.00 0.55 C ATOM 38 C VAL A 3 -4.047 2.794 1.421 1.00 0.37 C ATOM 39 O VAL A 3 -4.182 3.651 2.296 1.00 0.62 O ATOM 40 CB VAL A 3 -4.615 4.621 -0.281 1.00 0.90 C ATOM 41 CG1 VAL A 3 -5.967 4.870 0.375 1.00 1.63 C ATOM 42 CG2 VAL A 3 -3.569 5.618 0.203 1.00 1.79 C ATOM 0 H VAL A 3 -5.802 1.884 -0.265 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.138 3.042 -0.487 1.00 0.55 H new ATOM 0 HB VAL A 3 -4.741 4.776 -1.353 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -6.263 5.907 0.215 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -6.712 4.208 -0.065 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -5.894 4.674 1.445 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -3.935 6.633 0.049 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -3.378 5.459 1.264 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -2.645 5.476 -0.357 1.00 1.79 H new ATOM 52 N PRO A 4 -3.788 1.515 1.762 1.00 0.21 N ATOM 53 CA PRO A 4 -3.649 1.095 3.150 1.00 0.40 C ATOM 54 C PRO A 4 -2.212 1.219 3.651 1.00 0.36 C ATOM 55 O PRO A 4 -1.912 0.922 4.809 1.00 0.45 O ATOM 56 CB PRO A 4 -4.080 -0.378 3.125 1.00 0.61 C ATOM 57 CG PRO A 4 -4.227 -0.750 1.680 1.00 0.57 C ATOM 58 CD PRO A 4 -3.638 0.370 0.867 1.00 0.37 C ATOM 0 HA PRO A 4 -4.242 1.714 3.823 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.338 -1.008 3.615 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.020 -0.517 3.660 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.713 -1.688 1.471 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.277 -0.898 1.426 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.594 0.184 0.615 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.172 0.515 -0.072 1.00 0.37 H new ATOM 66 N SER A 5 -1.336 1.675 2.747 1.00 0.31 N ATOM 67 CA SER A 5 0.099 1.842 3.005 1.00 0.35 C ATOM 68 C SER A 5 0.708 0.618 3.674 1.00 0.30 C ATOM 69 O SER A 5 1.517 0.731 4.589 1.00 0.54 O ATOM 70 CB SER A 5 0.360 3.113 3.829 1.00 0.49 C ATOM 71 OG SER A 5 -0.434 3.153 5.007 1.00 1.41 O ATOM 0 H SER A 5 -1.609 1.942 1.801 1.00 0.31 H new ATOM 0 HA SER A 5 0.592 1.952 2.039 1.00 0.35 H new ATOM 0 HB2 SER A 5 1.415 3.160 4.100 1.00 0.49 H new ATOM 0 HB3 SER A 5 0.149 3.991 3.219 1.00 0.49 H new ATOM 0 HG SER A 5 -0.709 2.244 5.247 1.00 1.41 H new ATOM 77 N GLY A 6 0.335 -0.550 3.181 1.00 0.20 N ATOM 78 CA GLY A 6 0.797 -1.784 3.782 1.00 0.29 C ATOM 79 C GLY A 6 1.176 -2.831 2.754 1.00 0.34 C ATOM 80 O GLY A 6 2.362 -3.046 2.511 1.00 0.45 O ATOM 0 H GLY A 6 -0.279 -0.668 2.375 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.659 -1.574 4.415 1.00 0.29 H new ATOM 0 HA3 GLY A 6 0.016 -2.183 4.429 1.00 0.29 H new ATOM 84 N PRO A 7 0.185 -3.504 2.137 1.00 0.39 N ATOM 85 CA PRO A 7 0.433 -4.539 1.118 1.00 0.54 C ATOM 86 C PRO A 7 0.965 -3.965 -0.194 1.00 0.68 C ATOM 87 O PRO A 7 0.289 -4.007 -1.223 1.00 1.75 O ATOM 88 CB PRO A 7 -0.942 -5.162 0.899 1.00 0.62 C ATOM 89 CG PRO A 7 -1.911 -4.101 1.294 1.00 0.66 C ATOM 90 CD PRO A 7 -1.254 -3.330 2.404 1.00 0.46 C ATOM 0 HA PRO A 7 1.195 -5.246 1.446 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -1.081 -5.457 -0.141 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -1.070 -6.059 1.504 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.142 -3.450 0.451 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -2.853 -4.537 1.627 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.541 -2.279 2.387 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.531 -3.721 3.383 1.00 0.46 H new ATOM 98 N ASN A 8 2.181 -3.430 -0.115 1.00 0.49 N ATOM 99 CA ASN A 8 2.888 -2.792 -1.236 1.00 0.47 C ATOM 100 C ASN A 8 1.969 -2.053 -2.211 1.00 0.35 C ATOM 101 O ASN A 8 1.905 -2.389 -3.392 1.00 0.75 O ATOM 102 CB ASN A 8 3.780 -3.796 -1.989 1.00 0.83 C ATOM 103 CG ASN A 8 3.094 -5.112 -2.313 1.00 1.39 C ATOM 104 OD1 ASN A 8 3.128 -6.056 -1.522 1.00 1.97 O ATOM 105 ND2 ASN A 8 2.480 -5.191 -3.480 1.00 2.07 N ATOM 0 H ASN A 8 2.721 -3.425 0.751 1.00 0.49 H new ATOM 0 HA ASN A 8 3.521 -2.032 -0.777 1.00 0.47 H new ATOM 0 HB2 ASN A 8 4.121 -3.338 -2.917 1.00 0.83 H new ATOM 0 HB3 ASN A 8 4.667 -3.999 -1.389 1.00 0.83 H new ATOM 0 HD21 ASN A 8 2.012 -6.055 -3.753 1.00 2.07 H new ATOM 0 HD22 ASN A 8 2.474 -4.388 -4.108 1.00 2.07 H new ATOM 112 N PRO A 9 1.244 -1.026 -1.738 1.00 0.33 N ATOM 113 CA PRO A 9 0.471 -0.151 -2.606 1.00 0.33 C ATOM 114 C PRO A 9 1.381 0.917 -3.198 1.00 0.31 C ATOM 115 O PRO A 9 1.586 0.989 -4.409 1.00 0.44 O ATOM 116 CB PRO A 9 -0.572 0.475 -1.662 1.00 0.40 C ATOM 117 CG PRO A 9 -0.297 -0.097 -0.302 1.00 0.53 C ATOM 118 CD PRO A 9 1.107 -0.627 -0.338 1.00 0.75 C ATOM 0 HA PRO A 9 0.009 -0.669 -3.446 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.487 1.562 -1.652 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.585 0.237 -1.987 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.404 0.666 0.469 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.005 -0.891 -0.065 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.837 0.132 -0.056 1.00 0.75 H new ATOM 0 HD3 PRO A 9 1.243 -1.468 0.342 1.00 0.75 H new ATOM 126 N ILE A 10 1.939 1.726 -2.311 1.00 0.34 N ATOM 127 CA ILE A 10 2.984 2.673 -2.662 1.00 0.50 C ATOM 128 C ILE A 10 4.123 2.526 -1.665 1.00 0.58 C ATOM 129 O ILE A 10 5.301 2.571 -2.022 1.00 1.16 O ATOM 130 CB ILE A 10 2.471 4.133 -2.660 1.00 0.69 C ATOM 131 CG1 ILE A 10 1.384 4.319 -3.722 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.620 5.106 -2.900 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.796 5.712 -3.752 1.00 1.75 C ATOM 0 H ILE A 10 1.679 1.744 -1.325 1.00 0.34 H new ATOM 0 HA ILE A 10 3.324 2.453 -3.674 1.00 0.50 H new ATOM 0 HB ILE A 10 2.040 4.344 -1.681 1.00 0.69 H new ATOM 0 HG12 ILE A 10 1.803 4.090 -4.702 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.585 3.600 -3.541 1.00 1.46 H new ATOM 0 HG21 ILE A 10 3.239 6.127 -2.895 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.364 4.992 -2.111 1.00 1.47 H new ATOM 0 HG23 ILE A 10 4.080 4.895 -3.865 1.00 1.47 H new ATOM 0 HD11 ILE A 10 0.033 5.768 -4.529 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.347 5.938 -2.785 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.584 6.435 -3.964 1.00 1.75 H new ATOM 145 N SER A 11 3.748 2.331 -0.411 1.00 0.54 N ATOM 146 CA SER A 11 4.698 2.089 0.657 1.00 0.74 C ATOM 147 C SER A 11 5.270 0.676 0.557 1.00 0.91 C ATOM 148 O SER A 11 4.683 -0.279 1.069 1.00 1.56 O ATOM 149 CB SER A 11 3.987 2.272 1.995 1.00 1.26 C ATOM 150 OG SER A 11 3.016 3.303 1.904 1.00 2.26 O ATOM 0 H SER A 11 2.774 2.337 -0.107 1.00 0.54 H new ATOM 0 HA SER A 11 5.524 2.795 0.575 1.00 0.74 H new ATOM 0 HB2 SER A 11 3.508 1.338 2.290 1.00 1.26 H new ATOM 0 HB3 SER A 11 4.714 2.516 2.770 1.00 1.26 H new ATOM 0 HG SER A 11 3.028 3.837 2.725 1.00 2.26 H new ATOM 156 N ASN A 12 6.396 0.543 -0.128 1.00 1.13 N ATOM 157 CA ASN A 12 7.075 -0.741 -0.245 1.00 1.54 C ATOM 158 C ASN A 12 8.563 -0.524 -0.457 1.00 2.23 C ATOM 159 O ASN A 12 9.326 -0.656 0.518 1.00 2.89 O ATOM 160 CB ASN A 12 6.503 -1.574 -1.396 1.00 1.64 C ATOM 161 CG ASN A 12 7.219 -2.902 -1.555 1.00 2.54 C ATOM 162 OD1 ASN A 12 6.854 -3.894 -0.927 1.00 3.25 O ATOM 163 ND2 ASN A 12 8.241 -2.931 -2.393 1.00 3.14 N ATOM 164 OXT ASN A 12 8.960 -0.194 -1.595 1.00 2.65 O ATOM 0 H ASN A 12 6.861 1.311 -0.613 1.00 1.13 H new ATOM 0 HA ASN A 12 6.914 -1.290 0.683 1.00 1.54 H new ATOM 0 HB2 ASN A 12 5.443 -1.754 -1.220 1.00 1.64 H new ATOM 0 HB3 ASN A 12 6.580 -1.008 -2.325 1.00 1.64 H new ATOM 0 HD21 ASN A 12 8.758 -3.798 -2.537 1.00 3.14 H new ATOM 0 HD22 ASN A 12 8.513 -2.086 -2.895 1.00 3.14 H new TER 171 ASN A 12