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 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 139:sc= 1.36 USER MOD Single : A 8 ASN : amide:sc= -0.0294 X(o=-0.029,f=-0.031) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 29:sc= 0.492 USER MOD Single : A 12 ASN : amide:sc= -0.152 K(o=-0.15,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.085 -1.649 -2.606 1.00 2.27 N ATOM 2 CA HIS A 1 -7.888 -0.746 -1.746 1.00 2.26 C ATOM 3 C HIS A 1 -7.189 0.598 -1.632 1.00 1.76 C ATOM 4 O HIS A 1 -7.714 1.627 -2.055 1.00 2.08 O ATOM 5 CB HIS A 1 -8.095 -1.352 -0.352 1.00 2.81 C ATOM 6 CG HIS A 1 -8.938 -2.592 -0.345 1.00 3.60 C ATOM 7 ND1 HIS A 1 -10.313 -2.567 -0.434 1.00 4.28 N ATOM 8 CD2 HIS A 1 -8.595 -3.900 -0.253 1.00 4.28 C ATOM 9 CE1 HIS A 1 -10.779 -3.801 -0.397 1.00 5.11 C ATOM 10 NE2 HIS A 1 -9.758 -4.626 -0.289 1.00 5.12 N ATOM 0 H1 HIS A 1 -7.563 -2.569 -2.685 1.00 2.27 H new ATOM 0 H2 HIS A 1 -6.985 -1.229 -3.552 1.00 2.27 H new ATOM 0 H3 HIS A 1 -6.143 -1.783 -2.185 1.00 2.27 H new ATOM 0 HA HIS A 1 -8.868 -0.611 -2.203 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -7.122 -1.584 0.080 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -8.560 -0.605 0.292 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -7.594 -4.296 -0.167 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -11.820 -4.086 -0.447 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -9.822 -5.643 -0.240 1.00 5.12 H new ATOM 21 N GLU A 2 -6.001 0.579 -1.057 1.00 1.24 N ATOM 22 CA GLU A 2 -5.145 1.748 -1.026 1.00 0.93 C ATOM 23 C GLU A 2 -4.324 1.816 -2.306 1.00 1.04 C ATOM 24 O GLU A 2 -4.269 0.841 -3.058 1.00 2.06 O ATOM 25 CB GLU A 2 -4.239 1.692 0.206 1.00 0.96 C ATOM 26 CG GLU A 2 -4.854 2.354 1.428 1.00 1.86 C ATOM 27 CD GLU A 2 -5.180 3.814 1.196 1.00 2.49 C ATOM 28 OE1 GLU A 2 -4.282 4.667 1.360 1.00 2.96 O ATOM 29 OE2 GLU A 2 -6.336 4.117 0.843 1.00 2.85 O ATOM 0 H GLU A 2 -5.605 -0.243 -0.601 1.00 1.24 H new ATOM 0 HA GLU A 2 -5.755 2.649 -0.961 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.015 0.651 0.438 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -3.291 2.178 -0.025 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -5.764 1.822 1.706 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -4.165 2.268 2.269 1.00 1.86 H new ATOM 36 N VAL A 3 -3.706 2.961 -2.563 1.00 0.41 N ATOM 37 CA VAL A 3 -2.872 3.136 -3.748 1.00 0.51 C ATOM 38 C VAL A 3 -1.399 3.148 -3.342 1.00 0.36 C ATOM 39 O VAL A 3 -0.808 4.210 -3.138 1.00 0.47 O ATOM 40 CB VAL A 3 -3.215 4.442 -4.498 1.00 0.84 C ATOM 41 CG1 VAL A 3 -2.451 4.531 -5.812 1.00 1.85 C ATOM 42 CG2 VAL A 3 -4.713 4.546 -4.744 1.00 1.56 C ATOM 0 H VAL A 3 -3.766 3.786 -1.966 1.00 0.41 H new ATOM 0 HA VAL A 3 -3.066 2.301 -4.422 1.00 0.51 H new ATOM 0 HB VAL A 3 -2.911 5.279 -3.870 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -2.710 5.459 -6.321 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -1.380 4.513 -5.612 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.716 3.684 -6.445 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -4.931 5.473 -5.273 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -5.043 3.699 -5.345 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -5.240 4.540 -3.790 1.00 1.56 H new ATOM 52 N PRO A 4 -0.800 1.957 -3.199 1.00 0.22 N ATOM 53 CA PRO A 4 0.543 1.784 -2.687 1.00 0.10 C ATOM 54 C PRO A 4 1.559 1.489 -3.785 1.00 0.12 C ATOM 55 O PRO A 4 1.448 2.001 -4.897 1.00 0.23 O ATOM 56 CB PRO A 4 0.338 0.557 -1.810 1.00 0.29 C ATOM 57 CG PRO A 4 -0.691 -0.266 -2.528 1.00 0.42 C ATOM 58 CD PRO A 4 -1.381 0.650 -3.512 1.00 0.43 C ATOM 0 HA PRO A 4 0.941 2.667 -2.187 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.268 0.003 -1.683 1.00 0.29 H new ATOM 0 HB3 PRO A 4 -0.005 0.837 -0.814 1.00 0.29 H new ATOM 0 HG2 PRO A 4 -0.223 -1.104 -3.044 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -1.409 -0.686 -1.824 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.186 0.357 -4.543 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.463 0.646 -3.379 1.00 0.43 H new ATOM 66 N SER A 5 2.535 0.645 -3.474 1.00 0.13 N ATOM 67 CA SER A 5 3.490 0.186 -4.464 1.00 0.18 C ATOM 68 C SER A 5 2.901 -0.986 -5.242 1.00 0.18 C ATOM 69 O SER A 5 3.495 -1.490 -6.195 1.00 0.47 O ATOM 70 CB SER A 5 4.780 -0.224 -3.757 1.00 0.37 C ATOM 71 OG SER A 5 4.490 -0.961 -2.577 1.00 1.59 O ATOM 0 H SER A 5 2.683 0.266 -2.539 1.00 0.13 H new ATOM 0 HA SER A 5 3.712 0.986 -5.170 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.393 -0.826 -4.427 1.00 0.37 H new ATOM 0 HB3 SER A 5 5.361 0.663 -3.505 1.00 0.37 H new ATOM 0 HG SER A 5 5.114 -1.713 -2.499 1.00 1.59 H new ATOM 77 N GLY A 6 1.715 -1.398 -4.820 1.00 0.16 N ATOM 78 CA GLY A 6 1.058 -2.550 -5.398 1.00 0.19 C ATOM 79 C GLY A 6 0.438 -3.424 -4.325 1.00 0.17 C ATOM 80 O GLY A 6 -0.785 -3.518 -4.226 1.00 0.25 O ATOM 0 H GLY A 6 1.188 -0.945 -4.073 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.286 -2.221 -6.093 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.778 -3.132 -5.973 1.00 0.19 H new ATOM 84 N PRO A 7 1.274 -4.070 -3.496 1.00 0.14 N ATOM 85 CA PRO A 7 0.816 -4.907 -2.378 1.00 0.21 C ATOM 86 C PRO A 7 -0.031 -4.146 -1.356 1.00 0.24 C ATOM 87 O PRO A 7 -1.258 -4.265 -1.332 1.00 0.42 O ATOM 88 CB PRO A 7 2.125 -5.378 -1.724 1.00 0.26 C ATOM 89 CG PRO A 7 3.161 -4.420 -2.209 1.00 0.22 C ATOM 90 CD PRO A 7 2.742 -4.066 -3.597 1.00 0.15 C ATOM 0 HA PRO A 7 0.171 -5.712 -2.730 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.051 -5.363 -0.637 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.366 -6.401 -2.013 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.209 -3.536 -1.574 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.152 -4.873 -2.200 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.125 -3.092 -3.901 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.101 -4.792 -4.327 1.00 0.15 H new ATOM 98 N ASN A 8 0.634 -3.351 -0.525 1.00 0.16 N ATOM 99 CA ASN A 8 -0.016 -2.663 0.584 1.00 0.24 C ATOM 100 C ASN A 8 0.601 -1.290 0.767 1.00 0.13 C ATOM 101 O ASN A 8 1.760 -1.085 0.405 1.00 0.24 O ATOM 102 CB ASN A 8 0.148 -3.463 1.883 1.00 0.52 C ATOM 103 CG ASN A 8 -0.627 -4.763 1.879 1.00 1.15 C ATOM 104 OD1 ASN A 8 -0.125 -5.797 1.442 1.00 2.04 O ATOM 105 ND2 ASN A 8 -1.850 -4.724 2.378 1.00 1.87 N ATOM 0 H ASN A 8 1.634 -3.166 -0.601 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.077 -2.566 0.355 1.00 0.24 H new ATOM 0 HB2 ASN A 8 1.205 -3.677 2.040 1.00 0.52 H new ATOM 0 HB3 ASN A 8 -0.182 -2.852 2.723 1.00 0.52 H new ATOM 0 HD21 ASN A 8 -2.415 -5.573 2.411 1.00 1.87 H new ATOM 0 HD22 ASN A 8 -2.229 -3.845 2.730 1.00 1.87 H new ATOM 112 N PRO A 9 -0.177 -0.319 1.287 1.00 0.18 N ATOM 113 CA PRO A 9 0.316 1.031 1.620 1.00 0.28 C ATOM 114 C PRO A 9 1.372 1.025 2.722 1.00 0.34 C ATOM 115 O PRO A 9 1.178 1.601 3.794 1.00 0.82 O ATOM 116 CB PRO A 9 -0.948 1.754 2.097 1.00 0.37 C ATOM 117 CG PRO A 9 -1.838 0.657 2.553 1.00 0.39 C ATOM 118 CD PRO A 9 -1.621 -0.434 1.557 1.00 0.32 C ATOM 0 HA PRO A 9 0.808 1.502 0.769 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.728 2.452 2.905 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.405 2.331 1.293 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -1.583 0.331 3.561 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -2.881 0.974 2.575 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -1.884 -1.412 1.959 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.217 -0.289 0.656 1.00 0.32 H new ATOM 126 N SER A 10 2.474 0.351 2.454 1.00 0.94 N ATOM 127 CA SER A 10 3.607 0.340 3.351 1.00 1.08 C ATOM 128 C SER A 10 4.863 0.751 2.594 1.00 0.74 C ATOM 129 O SER A 10 5.979 0.637 3.100 1.00 0.85 O ATOM 130 CB SER A 10 3.786 -1.052 3.957 1.00 1.63 C ATOM 131 OG SER A 10 2.584 -1.509 4.557 1.00 2.03 O ATOM 0 H SER A 10 2.606 -0.203 1.608 1.00 0.94 H new ATOM 0 HA SER A 10 3.430 1.049 4.159 1.00 1.08 H new ATOM 0 HB2 SER A 10 4.097 -1.752 3.181 1.00 1.63 H new ATOM 0 HB3 SER A 10 4.581 -1.028 4.702 1.00 1.63 H new ATOM 0 HG SER A 10 2.726 -2.402 4.935 1.00 2.03 H new ATOM 137 N SER A 11 4.644 1.237 1.364 1.00 0.69 N ATOM 138 CA SER A 11 5.718 1.658 0.457 1.00 1.03 C ATOM 139 C SER A 11 6.817 0.604 0.341 1.00 1.58 C ATOM 140 O SER A 11 7.997 0.885 0.557 1.00 2.41 O ATOM 141 CB SER A 11 6.301 3.019 0.878 1.00 2.20 C ATOM 142 OG SER A 11 6.553 3.091 2.274 1.00 2.99 O ATOM 0 H SER A 11 3.710 1.349 0.969 1.00 0.69 H new ATOM 0 HA SER A 11 5.274 1.771 -0.532 1.00 1.03 H new ATOM 0 HB2 SER A 11 7.229 3.198 0.334 1.00 2.20 H new ATOM 0 HB3 SER A 11 5.608 3.811 0.595 1.00 2.20 H new ATOM 0 HG SER A 11 6.745 2.194 2.618 1.00 2.99 H new ATOM 148 N ASN A 12 6.422 -0.609 -0.008 1.00 2.18 N ATOM 149 CA ASN A 12 7.366 -1.700 -0.171 1.00 3.40 C ATOM 150 C ASN A 12 7.421 -2.145 -1.628 1.00 4.15 C ATOM 151 O ASN A 12 8.443 -1.866 -2.294 1.00 4.53 O ATOM 152 CB ASN A 12 7.023 -2.879 0.759 1.00 4.29 C ATOM 153 CG ASN A 12 5.618 -3.434 0.572 1.00 4.67 C ATOM 154 OD1 ASN A 12 4.674 -2.708 0.258 1.00 4.87 O ATOM 155 ND2 ASN A 12 5.475 -4.735 0.770 1.00 5.23 N ATOM 156 OXT ASN A 12 6.441 -2.740 -2.119 1.00 4.76 O ATOM 0 H ASN A 12 5.450 -0.863 -0.184 1.00 2.18 H new ATOM 0 HA ASN A 12 8.355 -1.339 0.112 1.00 3.40 H new ATOM 0 HB2 ASN A 12 7.743 -3.680 0.592 1.00 4.29 H new ATOM 0 HB3 ASN A 12 7.139 -2.557 1.794 1.00 4.29 H new ATOM 0 HD21 ASN A 12 4.558 -5.169 0.663 1.00 5.23 H new ATOM 0 HD22 ASN A 12 6.282 -5.303 1.029 1.00 5.23 H new TER 163 ASN A 12