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= -1.72! C(o=-1.2!,f=-4.8!) USER MOD Set 1.2: A 11 SER OG : rot 70:sc= 0.56 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0009) USER MOD Single : A 1 HIS N :NH3+ -176:sc= 1.19 (180deg=1.07) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 18:sc= 0.789 USER MOD Single : A 12 ASN : amide:sc= -0.487 K(o=-0.49,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.105 4.098 -3.241 1.00 2.27 N ATOM 2 CA HIS A 1 -7.271 4.678 -1.885 1.00 2.26 C ATOM 3 C HIS A 1 -6.042 4.373 -1.050 1.00 1.76 C ATOM 4 O HIS A 1 -5.593 5.189 -0.245 1.00 2.08 O ATOM 5 CB HIS A 1 -8.519 4.108 -1.201 1.00 2.81 C ATOM 6 CG HIS A 1 -9.809 4.556 -1.818 1.00 3.60 C ATOM 7 ND1 HIS A 1 -10.535 3.785 -2.703 1.00 4.28 N ATOM 8 CD2 HIS A 1 -10.505 5.706 -1.669 1.00 4.28 C ATOM 9 CE1 HIS A 1 -11.617 4.444 -3.070 1.00 5.11 C ATOM 10 NE2 HIS A 1 -11.623 5.610 -2.457 1.00 5.12 N ATOM 0 H1 HIS A 1 -7.917 4.365 -3.834 1.00 2.27 H new ATOM 0 H2 HIS A 1 -6.229 4.461 -3.669 1.00 2.27 H new ATOM 0 H3 HIS A 1 -7.053 3.062 -3.171 1.00 2.27 H new ATOM 0 HA HIS A 1 -7.392 5.757 -1.978 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -8.472 3.019 -1.231 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -8.510 4.399 -0.150 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -10.231 6.544 -1.045 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -12.371 4.088 -3.757 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -12.343 6.326 -2.553 1.00 5.12 H new ATOM 21 N GLU A 2 -5.505 3.186 -1.262 1.00 1.24 N ATOM 22 CA GLU A 2 -4.299 2.742 -0.599 1.00 0.93 C ATOM 23 C GLU A 2 -3.069 3.394 -1.225 1.00 1.04 C ATOM 24 O GLU A 2 -2.042 3.531 -0.563 1.00 2.06 O ATOM 25 CB GLU A 2 -4.193 1.208 -0.669 1.00 0.96 C ATOM 26 CG GLU A 2 -4.510 0.606 -2.037 1.00 1.86 C ATOM 27 CD GLU A 2 -5.998 0.456 -2.301 1.00 2.49 C ATOM 28 OE1 GLU A 2 -6.633 1.431 -2.759 1.00 2.85 O ATOM 29 OE2 GLU A 2 -6.541 -0.638 -2.049 1.00 2.96 O ATOM 0 H GLU A 2 -5.899 2.499 -1.905 1.00 1.24 H new ATOM 0 HA GLU A 2 -4.346 3.042 0.448 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -3.183 0.914 -0.384 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -4.871 0.777 0.068 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -4.073 1.235 -2.812 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -4.035 -0.372 -2.114 1.00 1.86 H new ATOM 36 N VAL A 3 -3.203 3.795 -2.501 1.00 0.41 N ATOM 37 CA VAL A 3 -2.132 4.450 -3.276 1.00 0.51 C ATOM 38 C VAL A 3 -0.737 3.917 -2.897 1.00 0.36 C ATOM 39 O VAL A 3 0.136 4.643 -2.409 1.00 0.47 O ATOM 40 CB VAL A 3 -2.216 6.000 -3.164 1.00 0.84 C ATOM 41 CG1 VAL A 3 -2.056 6.486 -1.729 1.00 1.85 C ATOM 42 CG2 VAL A 3 -1.207 6.672 -4.085 1.00 1.56 C ATOM 0 H VAL A 3 -4.067 3.673 -3.030 1.00 0.41 H new ATOM 0 HA VAL A 3 -2.288 4.194 -4.324 1.00 0.51 H new ATOM 0 HB VAL A 3 -3.217 6.287 -3.487 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -2.122 7.574 -1.704 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -2.846 6.060 -1.110 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -1.085 6.172 -1.345 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -1.288 7.754 -3.986 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -0.200 6.357 -3.812 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -1.410 6.386 -5.117 1.00 1.56 H new ATOM 52 N PRO A 4 -0.522 2.614 -3.116 1.00 0.22 N ATOM 53 CA PRO A 4 0.648 1.904 -2.653 1.00 0.10 C ATOM 54 C PRO A 4 1.632 1.585 -3.776 1.00 0.12 C ATOM 55 O PRO A 4 1.623 2.232 -4.825 1.00 0.23 O ATOM 56 CB PRO A 4 -0.028 0.632 -2.160 1.00 0.29 C ATOM 57 CG PRO A 4 -1.054 0.346 -3.213 1.00 0.42 C ATOM 58 CD PRO A 4 -1.416 1.684 -3.825 1.00 0.43 C ATOM 0 HA PRO A 4 1.251 2.451 -1.928 1.00 0.10 H new ATOM 0 HB2 PRO A 4 0.684 -0.188 -2.061 1.00 0.29 H new ATOM 0 HB3 PRO A 4 -0.487 0.775 -1.182 1.00 0.29 H new ATOM 0 HG2 PRO A 4 -0.658 -0.333 -3.968 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -1.932 -0.135 -2.781 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.244 1.697 -4.901 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.466 1.931 -3.667 1.00 0.43 H new ATOM 66 N SER A 5 2.479 0.588 -3.555 1.00 0.13 N ATOM 67 CA SER A 5 3.309 0.056 -4.622 1.00 0.18 C ATOM 68 C SER A 5 2.529 -1.036 -5.349 1.00 0.18 C ATOM 69 O SER A 5 2.855 -1.430 -6.470 1.00 0.47 O ATOM 70 CB SER A 5 4.613 -0.509 -4.045 1.00 0.37 C ATOM 71 OG SER A 5 5.470 -0.992 -5.066 1.00 1.59 O ATOM 0 H SER A 5 2.607 0.135 -2.650 1.00 0.13 H new ATOM 0 HA SER A 5 3.566 0.850 -5.324 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.126 0.266 -3.476 1.00 0.37 H new ATOM 0 HB3 SER A 5 4.384 -1.316 -3.349 1.00 0.37 H new ATOM 0 HG SER A 5 6.292 -1.343 -4.664 1.00 1.59 H new ATOM 77 N GLY A 6 1.467 -1.494 -4.694 1.00 0.16 N ATOM 78 CA GLY A 6 0.685 -2.605 -5.194 1.00 0.19 C ATOM 79 C GLY A 6 0.334 -3.579 -4.084 1.00 0.17 C ATOM 80 O GLY A 6 -0.844 -3.787 -3.785 1.00 0.25 O ATOM 0 H GLY A 6 1.132 -1.107 -3.812 1.00 0.16 H new ATOM 0 HA2 GLY A 6 -0.229 -2.230 -5.654 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.244 -3.124 -5.972 1.00 0.19 H new ATOM 84 N PRO A 7 1.349 -4.187 -3.444 1.00 0.14 N ATOM 85 CA PRO A 7 1.155 -5.118 -2.323 1.00 0.21 C ATOM 86 C PRO A 7 0.417 -4.494 -1.136 1.00 0.24 C ATOM 87 O PRO A 7 -0.632 -4.980 -0.717 1.00 0.42 O ATOM 88 CB PRO A 7 2.587 -5.487 -1.908 1.00 0.26 C ATOM 89 CG PRO A 7 3.447 -4.422 -2.499 1.00 0.22 C ATOM 90 CD PRO A 7 2.777 -4.047 -3.780 1.00 0.15 C ATOM 0 HA PRO A 7 0.539 -5.966 -2.623 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.688 -5.519 -0.823 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.865 -6.472 -2.283 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.528 -3.565 -1.831 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.459 -4.785 -2.675 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.025 -3.030 -4.085 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.068 -4.705 -4.598 1.00 0.15 H new ATOM 98 N ASN A 8 0.961 -3.405 -0.607 1.00 0.16 N ATOM 99 CA ASN A 8 0.460 -2.829 0.634 1.00 0.24 C ATOM 100 C ASN A 8 0.627 -1.310 0.629 1.00 0.13 C ATOM 101 O ASN A 8 1.658 -0.801 0.188 1.00 0.24 O ATOM 102 CB ASN A 8 1.237 -3.432 1.813 1.00 0.52 C ATOM 103 CG ASN A 8 0.705 -3.009 3.170 1.00 1.15 C ATOM 104 OD1 ASN A 8 -0.498 -2.836 3.359 1.00 2.04 O ATOM 105 ND2 ASN A 8 1.604 -2.832 4.124 1.00 1.87 N ATOM 0 H ASN A 8 1.748 -2.904 -1.018 1.00 0.16 H new ATOM 0 HA ASN A 8 -0.602 -3.057 0.730 1.00 0.24 H new ATOM 0 HB2 ASN A 8 1.204 -4.519 1.742 1.00 0.52 H new ATOM 0 HB3 ASN A 8 2.284 -3.139 1.735 1.00 0.52 H new ATOM 0 HD21 ASN A 8 1.308 -2.542 5.056 1.00 1.87 H new ATOM 0 HD22 ASN A 8 2.593 -2.986 3.928 1.00 1.87 H new ATOM 112 N PRO A 9 -0.407 -0.563 1.064 1.00 0.18 N ATOM 113 CA PRO A 9 -0.303 0.883 1.286 1.00 0.28 C ATOM 114 C PRO A 9 0.746 1.234 2.326 1.00 0.34 C ATOM 115 O PRO A 9 1.194 0.370 3.085 1.00 0.82 O ATOM 116 CB PRO A 9 -1.694 1.298 1.766 1.00 0.37 C ATOM 117 CG PRO A 9 -2.387 0.033 2.144 1.00 0.39 C ATOM 118 CD PRO A 9 -1.766 -1.060 1.325 1.00 0.32 C ATOM 0 HA PRO A 9 0.007 1.401 0.378 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -1.628 1.977 2.616 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -2.238 1.823 0.981 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -2.272 -0.168 3.209 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -3.457 0.104 1.947 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -1.750 -2.007 1.865 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.316 -1.230 0.399 1.00 0.32 H new ATOM 126 N SER A 10 1.129 2.510 2.342 1.00 0.94 N ATOM 127 CA SER A 10 2.228 3.013 3.166 1.00 1.08 C ATOM 128 C SER A 10 3.485 2.165 2.969 1.00 0.74 C ATOM 129 O SER A 10 4.342 2.081 3.846 1.00 0.85 O ATOM 130 CB SER A 10 1.828 3.099 4.653 1.00 1.63 C ATOM 131 OG SER A 10 1.352 1.859 5.155 1.00 2.03 O ATOM 0 H SER A 10 0.680 3.231 1.777 1.00 0.94 H new ATOM 0 HA SER A 10 2.455 4.028 2.838 1.00 1.08 H new ATOM 0 HB2 SER A 10 2.688 3.420 5.240 1.00 1.63 H new ATOM 0 HB3 SER A 10 1.056 3.859 4.776 1.00 1.63 H new ATOM 0 HG SER A 10 1.626 1.136 4.553 1.00 2.03 H new ATOM 137 N SER A 11 3.580 1.532 1.803 1.00 0.69 N ATOM 138 CA SER A 11 4.720 0.694 1.472 1.00 1.03 C ATOM 139 C SER A 11 5.138 0.944 0.029 1.00 1.58 C ATOM 140 O SER A 11 4.990 0.081 -0.836 1.00 2.41 O ATOM 141 CB SER A 11 4.370 -0.782 1.675 1.00 2.20 C ATOM 142 OG SER A 11 3.825 -1.005 2.966 1.00 2.99 O ATOM 0 H SER A 11 2.874 1.587 1.069 1.00 0.69 H new ATOM 0 HA SER A 11 5.550 0.945 2.132 1.00 1.03 H new ATOM 0 HB2 SER A 11 3.654 -1.097 0.915 1.00 2.20 H new ATOM 0 HB3 SER A 11 5.264 -1.392 1.544 1.00 2.20 H new ATOM 0 HG SER A 11 2.934 -0.601 3.019 1.00 2.99 H new ATOM 148 N ASN A 12 5.629 2.144 -0.225 1.00 2.18 N ATOM 149 CA ASN A 12 6.062 2.534 -1.556 1.00 3.40 C ATOM 150 C ASN A 12 7.125 3.617 -1.460 1.00 4.15 C ATOM 151 O ASN A 12 6.814 4.725 -0.985 1.00 4.53 O ATOM 152 CB ASN A 12 4.873 2.994 -2.419 1.00 4.29 C ATOM 153 CG ASN A 12 3.994 4.036 -1.744 1.00 4.67 C ATOM 154 OD1 ASN A 12 3.077 3.697 -0.992 1.00 4.87 O ATOM 155 ND2 ASN A 12 4.246 5.304 -2.028 1.00 5.23 N ATOM 156 OXT ASN A 12 8.284 3.347 -1.841 1.00 4.76 O ATOM 0 H ASN A 12 5.739 2.872 0.481 1.00 2.18 H new ATOM 0 HA ASN A 12 6.497 1.663 -2.047 1.00 3.40 H new ATOM 0 HB2 ASN A 12 5.252 3.403 -3.356 1.00 4.29 H new ATOM 0 HB3 ASN A 12 4.263 2.127 -2.673 1.00 4.29 H new ATOM 0 HD21 ASN A 12 3.672 6.042 -1.620 1.00 5.23 H new ATOM 0 HD22 ASN A 12 5.014 5.543 -2.655 1.00 5.23 H new TER 163 ASN A 12