USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 53 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0974 X(o=-0.097,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -1.489 -4.604 -1.682 1.00 0.00 N ATOM 53 CA ALA A 4 -1.431 -4.896 -3.120 1.00 0.00 C ATOM 54 C ALA A 4 -2.170 -6.204 -3.457 1.00 0.00 C ATOM 55 O ALA A 4 -2.423 -7.023 -2.570 1.00 0.00 O ATOM 56 CB ALA A 4 0.036 -4.936 -3.550 1.00 0.00 C ATOM 0 HA ALA A 4 -1.942 -4.110 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.097 -5.152 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.501 -3.971 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.558 -5.714 -2.992 1.00 0.00 H new ATOM 62 N GLY A 5 -2.416 -6.485 -4.742 1.00 0.00 N ATOM 63 CA GLY A 5 -3.062 -7.721 -5.236 1.00 0.00 C ATOM 64 C GLY A 5 -2.138 -8.947 -5.206 1.00 0.00 C ATOM 65 O GLY A 5 -2.127 -9.734 -6.150 1.00 0.00 O ATOM 0 H GLY A 5 -2.166 -5.844 -5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.946 -7.927 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.405 -7.559 -6.258 1.00 0.00 H new ATOM 69 N VAL A 6 -1.364 -9.081 -4.126 1.00 0.00 N ATOM 70 CA VAL A 6 -0.241 -10.020 -3.907 1.00 0.00 C ATOM 71 C VAL A 6 0.167 -10.094 -2.420 1.00 0.00 C ATOM 72 O VAL A 6 0.416 -11.180 -1.901 1.00 0.00 O ATOM 73 CB VAL A 6 1.031 -9.650 -4.733 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.960 -10.096 -6.202 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.408 -8.153 -4.690 1.00 0.00 C ATOM 0 H VAL A 6 -1.513 -8.489 -3.309 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.617 -10.986 -4.243 1.00 0.00 H new ATOM 0 HB VAL A 6 1.815 -10.212 -4.226 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.877 -9.806 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.845 -11.179 -6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.107 -9.620 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.302 -7.986 -5.290 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.586 -7.559 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.602 -7.856 -3.659 1.00 0.00 H new ATOM 85 N GLY A 7 0.219 -8.939 -1.740 1.00 0.00 N ATOM 86 CA GLY A 7 0.769 -8.740 -0.399 1.00 0.00 C ATOM 87 C GLY A 7 1.295 -7.314 -0.344 1.00 0.00 C ATOM 88 O GLY A 7 0.517 -6.367 -0.440 1.00 0.00 O ATOM 0 H GLY A 7 -0.143 -8.072 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.003 -8.898 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.568 -9.454 -0.199 1.00 0.00 H new ATOM 92 N GLN A 8 2.617 -7.169 -0.308 1.00 0.00 N ATOM 93 CA GLN A 8 3.322 -5.892 -0.470 1.00 0.00 C ATOM 94 C GLN A 8 4.531 -6.032 -1.439 1.00 0.00 C ATOM 95 O GLN A 8 5.635 -5.564 -1.153 1.00 0.00 O ATOM 96 CB GLN A 8 3.680 -5.251 0.893 1.00 0.00 C ATOM 97 CG GLN A 8 2.512 -4.554 1.630 1.00 0.00 C ATOM 98 CD GLN A 8 1.721 -5.460 2.584 1.00 0.00 C ATOM 99 OE1 GLN A 8 0.525 -5.685 2.436 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.339 -5.988 3.621 1.00 0.00 N ATOM 0 H GLN A 8 3.249 -7.956 -0.161 1.00 0.00 H new ATOM 0 HA GLN A 8 2.640 -5.187 -0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.086 -6.026 1.543 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.473 -4.521 0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.909 -3.712 2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.826 -4.144 0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.334 -5.815 3.764 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.823 -6.570 4.280 1.00 0.00 H new ATOM 121 N TRP A 10 4.994 -4.475 -4.679 1.00 0.00 N ATOM 122 CA TRP A 10 4.550 -3.336 -5.510 1.00 0.00 C ATOM 123 C TRP A 10 5.352 -2.055 -5.169 1.00 0.00 C ATOM 124 O TRP A 10 6.453 -2.142 -4.621 1.00 0.00 O ATOM 125 CB TRP A 10 3.028 -3.135 -5.334 1.00 0.00 C ATOM 126 CG TRP A 10 2.617 -2.650 -3.975 1.00 0.00 C ATOM 127 CD1 TRP A 10 2.821 -3.338 -2.837 1.00 0.00 C ATOM 128 CD2 TRP A 10 1.841 -1.482 -3.573 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.375 -2.624 -1.750 1.00 0.00 N ATOM 130 CE2 TRP A 10 1.701 -1.503 -2.154 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.215 -0.420 -4.253 1.00 0.00 C ATOM 132 CZ2 TRP A 10 0.988 -0.536 -1.446 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.445 0.529 -3.548 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.308 0.456 -2.156 1.00 0.00 C ATOM 0 HA TRP A 10 4.746 -3.554 -6.560 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.680 -2.422 -6.081 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.524 -4.080 -5.536 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.273 -4.317 -2.785 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.525 -2.892 -0.777 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.325 -0.331 -5.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.962 -0.554 -0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.046 1.324 -4.090 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.320 1.163 -1.634 1.00 0.00 H new ATOM 144 N LYS A 11 4.819 -0.851 -5.455 1.00 0.00 N ATOM 145 CA LYS A 11 5.523 0.420 -5.192 1.00 0.00 C ATOM 146 C LYS A 11 5.819 0.675 -3.697 1.00 0.00 C ATOM 147 O LYS A 11 6.847 1.266 -3.368 1.00 0.00 O ATOM 148 CB LYS A 11 4.787 1.604 -5.871 1.00 0.00 C ATOM 149 CG LYS A 11 3.471 2.049 -5.207 1.00 0.00 C ATOM 150 CD LYS A 11 3.618 3.126 -4.116 1.00 0.00 C ATOM 151 CE LYS A 11 2.405 3.182 -3.162 1.00 0.00 C ATOM 152 NZ LYS A 11 1.253 3.899 -3.787 1.00 0.00 N ATOM 0 H LYS A 11 3.896 -0.732 -5.872 1.00 0.00 H new ATOM 0 HA LYS A 11 6.509 0.332 -5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.463 2.458 -5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.575 1.330 -6.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.802 2.427 -5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.990 1.174 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.521 2.929 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.748 4.100 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.103 2.169 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.690 3.684 -2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.454 3.920 -3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.535 4.873 -4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.967 3.405 -4.656 1.00 0.00 H new ATOM 162 N GLU A 12 4.894 0.260 -2.818 1.00 0.00 N ATOM 163 CA GLU A 12 4.836 0.482 -1.360 1.00 0.00 C ATOM 164 C GLU A 12 4.791 1.954 -0.916 1.00 0.00 C ATOM 165 O GLU A 12 3.794 2.364 -0.328 1.00 0.00 O ATOM 166 CB GLU A 12 5.973 -0.243 -0.616 1.00 0.00 C ATOM 167 CG GLU A 12 5.601 -1.685 -0.291 1.00 0.00 C ATOM 168 CD GLU A 12 6.721 -2.363 0.516 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.805 -2.643 -0.051 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.538 -2.593 1.734 1.00 0.00 O ATOM 0 H GLU A 12 4.095 -0.289 -3.135 1.00 0.00 H new ATOM 0 HA GLU A 12 3.874 0.050 -1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.876 -0.228 -1.227 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.203 0.291 0.306 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.671 -1.707 0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.424 -2.238 -1.214 1.00 0.00 H new ATOM 175 N ASN A 13 5.851 2.731 -1.161 1.00 0.00 N ATOM 176 CA ASN A 13 6.063 4.082 -0.628 1.00 0.00 C ATOM 177 C ASN A 13 4.836 5.006 -0.806 1.00 0.00 C ATOM 178 O ASN A 13 4.521 5.412 -1.927 1.00 0.00 O ATOM 179 CB ASN A 13 7.333 4.669 -1.266 1.00 0.00 C ATOM 180 CG ASN A 13 7.743 5.988 -0.617 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.573 6.022 0.287 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.177 7.103 -1.039 1.00 0.00 N ATOM 0 H ASN A 13 6.617 2.424 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 13 6.198 4.011 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.149 3.952 -1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.164 4.826 -2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.429 7.995 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.488 7.072 -1.790 1.00 0.00 H new