#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r94 n SER 2 N 0.00 1.42 -4.73 7.83 3.41 -1.26 -4.66 113.62 115.63 1r94 n SER 2 Ca 0.00 -1.62 -0.36 0.00 -0.26 0.00 0.00 58.87 56.62 1r94 n SER 2 Cb 0.00 -0.35 -0.07 0.00 -0.26 0.00 0.00 64.21 63.53 1r94 n SER 2 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1r94 s ILE 3 N 2.10 5.30 0.30 -1.33 1.01 -1.26 -2.44 121.20 124.87 1r94 s ILE 3 Ca 0.12 0.58 0.05 0.00 0.00 0.00 0.00 60.65 61.39 1r94 s ILE 3 Cb 0.05 -3.65 -0.06 0.00 0.01 0.00 0.00 42.46 38.82 1r94 s ILE 3 CO 0.00 0.38 0.01 0.42 0.00 0.00 0.00 174.94 175.75 1r94 s THR 4 N 0.50 1.35 -0.03 2.92 -4.23 -0.63 -4.82 115.64 110.70 1r94 s THR 4 Ca 0.17 -2.05 0.04 0.00 -1.18 0.00 0.00 61.69 58.67 1r94 s THR 4 Cb -0.13 -2.60 -0.00 0.00 1.34 0.00 0.00 72.50 71.10 1r94 s THR 4 CO 0.04 -0.16 -0.15 -0.76 -0.54 0.00 0.00 174.62 173.05 1r94 s LEU 5 N -3.45 1.92 0.89 4.79 1.02 -1.26 -1.00 118.68 121.60 1r94 s LEU 5 Ca 0.33 -0.29 -0.12 0.00 0.02 0.00 0.00 54.13 54.07 1r94 s LEU 5 Cb 0.07 -0.83 0.13 0.00 0.02 0.00 0.00 46.19 45.58 1r94 s LEU 5 CO 0.13 0.15 1.10 -0.94 0.02 0.00 0.00 176.35 176.80 1r94 s SER 6 N -0.06 3.55 0.17 2.29 1.04 -0.32 -4.85 113.70 115.52 1r94 s SER 6 Ca -0.00 1.38 -0.15 0.00 0.48 0.00 0.00 55.95 57.65 1r94 s SER 6 Cb -0.09 -2.06 0.11 0.00 0.10 0.00 0.00 66.02 64.08 1r94 s SER 6 CO 0.01 -2.58 1.74 0.44 0.98 0.00 0.00 173.24 173.83 1r94 h ASP 7 N -1.51 0.07 -0.36 7.02 3.32 -1.99 -1.02 116.42 121.95 1r94 h ASP 7 Ca -0.50 0.06 -0.06 0.00 0.02 0.00 0.00 57.03 56.55 1r94 h ASP 7 Cb 1.29 0.07 -0.02 0.00 0.22 0.00 0.00 39.33 40.88 1r94 h ASP 7 CO 0.56 0.08 0.02 0.77 -1.72 0.00 0.00 179.24 178.95 1r94 h SER 8 N 0.25 0.68 -0.40 6.45 4.64 -1.93 -0.34 113.55 122.91 1r94 h SER 8 Ca 0.20 -0.15 -0.08 0.00 -0.47 0.00 0.00 61.79 61.29 1r94 h SER 8 Cb 0.21 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 62.11 1r94 h SER 8 CO -0.23 0.74 -0.07 0.00 -0.87 0.00 0.00 176.83 176.39 1r94 h ALA 9 N 1.34 0.55 -0.34 5.18 0.00 -1.74 -0.90 119.26 123.34 1r94 h ALA 9 Ca 0.14 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.67 1r94 h ALA 9 Cb 0.39 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1r94 h ALA 9 CO 0.01 0.40 -0.10 0.00 0.00 0.00 0.00 179.25 179.56 1r94 h ALA 10 N 0.85 0.48 -0.49 0.00 0.00 -0.94 0.20 119.26 119.36 1r94 h ALA 10 Ca 0.10 -0.31 0.08 0.00 0.00 0.00 0.00 54.91 54.79 1r94 h ALA 10 Cb 0.59 -0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.19 1r94 h ALA 10 CO 0.04 0.33 0.10 0.00 0.00 0.00 0.00 179.25 179.71 1r94 h ALA 11 N 0.81 0.54 -0.39 0.00 0.00 -1.04 0.17 119.26 119.35 1r94 h ALA 11 Ca 0.09 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1r94 h ALA 11 Cb 0.60 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1r94 h ALA 11 CO 0.04 -0.31 0.17 -0.09 0.00 0.00 0.00 179.25 179.06 1r94 h ARG 12 N 0.23 0.57 -0.22 0.00 9.65 -0.79 0.33 114.38 124.15 1r94 h ARG 12 Ca 0.24 -0.09 -0.02 0.00 -1.10 0.00 0.00 59.98 59.01 1r94 h ARG 12 Cb 0.32 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 28.80 1r94 h ARG 12 CO -0.32 0.52 0.07 0.28 2.80 0.00 0.00 179.97 183.32 1r94 h VAL 13 N 0.49 1.20 -0.60 0.20 2.07 -0.26 -1.04 116.25 118.31 1r94 h VAL 13 Ca 0.13 -0.62 -0.02 0.00 0.82 0.00 0.00 66.70 67.01 1r94 h VAL 13 Cb 0.15 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.08 1r94 h VAL 13 CO -0.01 0.20 0.28 0.78 0.02 0.00 0.00 177.57 178.84 1r94 h ASN 14 N 0.18 0.76 0.31 0.57 2.35 -0.40 0.24 115.58 119.59 1r94 h ASN 14 Ca 0.07 -0.08 -0.00 0.00 -0.55 0.00 0.00 56.30 55.74 1r94 h ASN 14 Cb 0.24 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.41 1r94 h ASN 14 CO -0.00 0.65 -0.25 0.74 -1.65 0.00 0.00 177.43 176.91 1r94 h THR 15 N 0.84 0.46 -0.87 2.81 2.02 -0.10 0.29 112.91 118.36 1r94 h THR 15 Ca 0.21 0.00 0.13 0.00 0.77 0.00 0.00 66.41 67.52 1r94 h THR 15 Cb 0.09 0.46 -0.09 0.00 -1.74 0.00 0.00 68.15 66.88 1r94 h THR 15 CO -0.03 0.00 0.48 -0.26 0.37 0.00 0.00 175.52 176.09 1r94 h PHE 16 N -0.57 0.86 -0.21 3.16 -1.00 -0.64 -0.87 116.94 117.66 1r94 h PHE 16 Ca -0.02 0.03 -0.13 0.00 2.81 0.00 0.00 57.97 60.66 1r94 h PHE 16 Cb 0.51 -0.25 -0.01 0.00 3.61 0.00 0.00 35.95 39.81 1r94 h PHE 16 CO -0.14 0.26 -0.42 -0.07 -1.61 0.00 0.00 178.31 176.33 1r94 h LEU 17 N 0.72 0.53 -0.21 1.54 3.38 -0.65 -1.02 115.31 119.60 1r94 h LEU 17 Ca 0.46 -0.24 -0.10 0.00 0.09 0.00 0.00 57.88 58.09 1r94 h LEU 17 Cb 0.58 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 1r94 h LEU 17 CO -0.32 0.88 -0.28 0.00 0.09 0.00 0.00 178.44 178.81 1r94 h ALA 18 N 1.14 0.31 -0.27 1.53 0.00 -0.38 -1.91 119.26 119.68 1r94 h ALA 18 Ca 0.03 -0.40 -0.09 0.00 0.00 0.00 0.00 54.91 54.46 1r94 h ALA 18 Cb 0.90 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 1r94 h ALA 18 CO 0.08 0.32 -0.20 -0.91 0.00 0.00 0.00 179.25 178.53 1r94 h ASN 19 N 0.23 0.50 0.41 0.00 2.35 -1.15 -2.00 115.58 115.91 1r94 h ASN 19 Ca 0.02 -0.15 -0.08 0.00 -0.55 0.00 0.00 56.30 55.54 1r94 h ASN 19 Cb 0.85 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 39.07 1r94 h ASN 19 CO 0.07 0.71 -0.39 -0.09 -1.65 0.00 0.00 177.43 176.07 1r94 h ARG 20 N 0.45 0.00 0.00 0.81 2.43 -1.18 -3.47 114.38 113.43 1r94 h ARG 20 Ca 0.07 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 1r94 h ARG 20 Cb 0.61 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.16 1r94 h ARG 20 CO 0.04 0.39 0.00 0.41 -1.51 0.00 0.00 179.97 179.31 1r94 n GLY 21 N -0.37 2.63 3.40 2.80 0.00 -0.72 -4.97 105.19 107.96 1r94 n GLY 21 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.91 1r94 n GLY 21 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1r94 s LYS 22 N -0.10 1.23 0.00 1.61 -2.85 -1.23 -5.02 119.74 113.38 1r94 s LYS 22 Ca 0.00 -1.06 0.00 0.00 -1.00 0.00 0.00 55.97 53.91 1r94 s LYS 22 Cb 0.00 0.43 0.00 0.00 -2.06 0.00 0.00 37.83 36.20 1r94 s LYS 22 CO 0.00 -0.48 0.00 0.41 0.10 0.00 0.00 175.35 175.38 1r94 n GLY 23 N -0.25 4.45 0.15 0.59 0.00 -1.26 -4.86 105.19 103.99 1r94 n GLY 23 Ca -0.08 -1.33 -0.15 0.00 0.00 0.00 0.00 46.02 44.46 1r94 n GLY 23 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1r94 h PHE 24 N 0.00 0.55 0.00 1.61 3.57 -1.00 -3.49 116.94 118.19 1r94 h PHE 24 Ca 0.00 -0.24 0.00 0.00 3.53 0.00 0.00 57.97 61.26 1r94 h PHE 24 Cb 0.00 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 38.65 1r94 h PHE 24 CO 0.00 0.99 0.00 0.41 -2.23 0.00 0.00 178.31 177.48 1r94 n GLY 25 N 0.68 -0.57 3.19 2.40 0.00 -1.03 -4.51 105.19 105.36 1r94 n GLY 25 Ca -0.08 -0.25 -0.33 0.00 0.00 0.00 0.00 46.02 45.37 1r94 n GLY 25 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1r94 s LEU 26 N 0.00 2.18 -0.20 0.99 2.96 0.16 -1.15 118.68 123.62 1r94 s LEU 26 Ca 0.00 -0.58 -0.17 0.00 -0.22 0.00 0.00 54.13 53.16 1r94 s LEU 26 Cb 0.00 -1.46 -0.04 0.00 0.50 0.00 0.00 46.19 45.19 1r94 s LEU 26 CO 0.00 0.08 0.46 -0.60 -1.32 0.00 0.00 176.35 174.97 1r94 s ARG 27 N 0.79 4.19 -0.23 1.98 3.52 0.53 0.11 118.95 129.84 1r94 s ARG 27 Ca -0.07 0.31 -0.10 0.00 -0.13 0.00 0.00 55.73 55.74 1r94 s ARG 27 Cb -0.16 -3.54 -0.05 0.00 -1.56 0.00 0.00 34.95 29.64 1r94 s ARG 27 CO -0.01 -0.08 0.15 -0.51 -0.81 0.00 0.00 175.30 174.04 1r94 s LEU 28 N 1.42 4.11 0.00 -0.88 1.02 -0.57 -1.78 118.68 122.01 1r94 s LEU 28 Ca 0.22 0.13 0.05 0.00 0.02 0.00 0.00 54.13 54.55 1r94 s LEU 28 Cb -0.15 -2.09 -0.02 0.00 0.02 0.00 0.00 46.19 43.95 1r94 s LEU 28 CO 0.09 0.10 0.17 0.61 0.02 0.00 0.00 176.35 177.34 1r94 n GLY 29 N 4.08 3.17 3.12 -3.19 0.00 0.18 -4.48 105.19 108.06 1r94 n GLY 29 Ca -0.15 -2.07 -0.11 0.00 0.00 0.00 0.00 46.02 43.68 1r94 n GLY 29 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1r94 s VAL 30 N -3.15 0.09 0.11 1.61 1.01 -1.26 -0.86 120.40 117.95 1r94 s VAL 30 Ca 0.25 -0.74 -0.21 0.00 0.00 0.00 0.00 61.98 61.28 1r94 s VAL 30 Cb 0.01 -0.52 0.05 0.00 0.00 0.00 0.00 36.38 35.93 1r94 s VAL 30 CO 0.17 -0.41 0.52 0.00 0.00 0.00 0.00 175.10 175.38 1r94 s ARG 31 N -1.59 1.14 0.43 2.72 1.70 0.27 -4.90 118.95 118.71 1r94 s ARG 31 Ca -0.13 -0.46 -0.24 0.00 -0.47 0.00 0.00 55.73 54.42 1r94 s ARG 31 Cb -0.06 0.52 -0.08 0.00 -0.57 0.00 0.00 34.95 34.75 1r94 s ARG 31 CO 0.01 -0.46 1.19 0.95 -1.08 0.00 0.00 175.30 175.92 1r94 s THR 32 N -3.34 3.02 -0.43 4.99 -4.23 -1.26 0.15 115.64 114.54 1r94 s THR 32 Ca -0.00 0.82 0.02 0.00 -1.18 0.00 0.00 61.69 61.35 1r94 s THR 32 Cb 0.00 -3.45 0.14 0.00 1.34 0.00 0.00 72.50 70.53 1r94 s THR 32 CO -0.09 0.05 0.23 -0.55 -0.54 0.00 0.00 174.62 173.72 1r94 s SER 33 N -1.16 3.58 0.00 3.99 0.15 -0.51 -4.56 113.70 115.19 1r94 s SER 33 Ca 0.60 -2.57 0.00 0.00 0.70 0.00 0.00 55.95 54.68 1r94 s SER 33 Cb -0.31 -0.97 0.00 0.00 -1.71 0.00 0.00 66.02 63.03 1r94 s SER 33 CO 0.39 -0.27 0.00 0.61 1.20 0.00 0.00 173.24 175.17 1r94 n GLY 34 N 3.61 -0.30 0.05 9.45 0.00 -1.26 -3.30 105.19 113.43 1r94 n GLY 34 Ca 0.09 -1.65 0.04 0.00 0.00 0.00 0.00 46.02 44.49 1r94 n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r94 n SER 36 N -2.47 2.73 -3.79 0.00 3.41 -1.26 -5.10 113.62 107.14 1r94 n SER 36 Ca -0.13 -2.81 -0.10 0.00 -0.26 0.00 0.00 58.87 55.57 1r94 n SER 36 Cb 0.76 -0.46 -0.07 0.00 -0.26 0.00 0.00 64.21 64.19 1r94 n SER 36 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1r94 s GLY 37 N -3.56 -0.04 0.01 5.00 0.00 -1.21 -5.06 107.32 102.47 1r94 s GLY 37 Ca 0.35 -0.34 0.04 0.00 0.00 0.00 0.00 44.72 44.78 1r94 s GLY 37 CO -0.02 -0.55 -0.13 -0.29 0.00 0.00 0.00 173.10 172.10 1r94 s MET 38 N -3.47 1.00 -0.08 2.90 -2.45 -1.26 -1.43 119.30 114.50 1r94 s MET 38 Ca 0.02 -0.60 0.05 0.00 -1.25 0.00 0.00 55.69 53.91 1r94 s MET 38 Cb 0.03 -0.98 -0.00 0.00 1.25 0.00 0.00 34.83 35.12 1r94 s MET 38 CO -0.09 0.26 -0.24 0.00 1.05 0.00 0.00 175.02 176.00 1r94 s ALA 39 N -0.55 2.18 0.40 4.11 0.00 0.40 -4.67 121.76 123.62 1r94 s ALA 39 Ca 0.03 -1.00 -0.25 0.00 0.00 0.00 0.00 51.96 50.75 1r94 s ALA 39 Cb -0.06 -0.76 -0.09 0.00 0.00 0.00 0.00 23.12 22.21 1r94 s ALA 39 CO 0.00 0.34 1.11 0.71 0.00 0.00 0.00 175.76 177.92 1r94 s TYR 40 N 0.14 3.17 -0.03 0.00 1.51 -1.26 -0.57 117.35 120.31 1r94 s TYR 40 Ca -0.13 1.60 0.04 0.00 -1.01 0.00 0.00 57.07 57.57 1r94 s TYR 40 Cb -0.16 -3.27 -0.00 0.00 -0.11 0.00 0.00 41.96 38.42 1r94 s TYR 40 CO 0.07 -0.99 -0.14 0.08 -1.11 0.00 0.00 175.55 173.47 1r94 s VAL 41 N -1.52 1.14 -0.11 0.71 1.01 -0.04 -4.91 120.40 116.69 1r94 s VAL 41 Ca 0.57 -0.57 0.02 0.00 0.00 0.00 0.00 61.98 62.01 1r94 s VAL 41 Cb -0.27 -0.99 -0.01 0.00 0.00 0.00 0.00 36.38 35.12 1r94 s VAL 41 CO 0.33 0.34 -0.18 -0.76 0.00 0.00 0.00 175.10 174.83 1r94 s LEU 42 N 0.03 2.44 0.07 3.92 1.43 -1.26 -0.65 118.68 124.66 1r94 s LEU 42 Ca -0.02 -0.42 -0.05 0.00 -1.03 0.00 0.00 54.13 52.62 1r94 s LEU 42 Cb -0.09 -1.52 -0.02 0.00 0.03 0.00 0.00 46.19 44.59 1r94 s LEU 42 CO 0.01 0.18 0.07 -1.61 0.23 0.00 0.00 176.35 175.24 1r94 s GLU 43 N 0.24 0.72 0.36 1.70 2.02 -0.73 -5.00 118.70 118.00 1r94 s GLU 43 Ca -0.12 -1.09 -0.22 0.00 0.02 0.00 0.00 54.97 53.55 1r94 s GLU 43 Cb -0.16 0.27 -0.10 0.00 0.10 0.00 0.00 34.13 34.24 1r94 s GLU 43 CO 0.06 -0.18 0.90 -0.06 0.02 0.00 0.00 175.26 176.01 1r94 s PHE 44 N -3.88 3.51 -0.07 1.61 0.40 -1.26 -0.35 117.98 117.93 1r94 s PHE 44 Ca 0.06 1.62 0.04 0.00 -0.60 0.00 0.00 56.93 58.05 1r94 s PHE 44 Cb 0.06 -2.83 -0.02 0.00 0.51 0.00 0.00 43.02 40.75 1r94 s PHE 44 CO -0.10 0.09 -0.19 0.08 0.70 0.00 0.00 175.22 175.79 1r94 s VAL 45 N -1.87 2.61 -0.17 -0.44 1.01 -0.30 -4.71 120.40 116.54 1r94 s VAL 45 Ca 0.55 -0.87 0.03 0.00 0.00 0.00 0.00 61.98 61.69 1r94 s VAL 45 Cb -0.14 -2.01 -0.12 0.00 0.00 0.00 0.00 36.38 34.11 1r94 s VAL 45 CO 0.19 0.57 -0.13 0.47 0.00 0.00 0.00 175.10 176.19 1r94 n ASP 46 N 2.82 2.50 -3.72 3.32 8.00 -1.26 -0.53 116.55 127.69 1r94 n ASP 46 Ca -0.17 -0.08 -0.22 0.00 0.71 0.00 0.00 54.79 55.03 1r94 n ASP 46 Cb 0.52 -0.13 -0.18 0.00 -0.02 0.00 0.00 41.12 41.31 1r94 n ASP 46 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1r94 s GLU 47 N -2.35 0.30 0.35 -1.24 0.41 -1.26 -4.31 118.70 110.59 1r94 s GLU 47 Ca -0.21 0.21 -0.28 0.00 -0.41 0.00 0.00 54.97 54.27 1r94 s GLU 47 Cb 0.06 -0.82 -0.12 0.00 -1.78 0.00 0.00 34.13 31.47 1r94 s GLU 47 CO 0.43 -0.33 1.46 -2.30 -0.49 0.00 0.00 175.26 174.02 1r94 n PRO 48 N 5.22 2.53 -1.87 0.39 -0.02 -1.26 -5.03 135.00 134.96 1r94 n PRO 48 Ca -0.05 0.89 -0.31 0.00 -2.02 0.00 0.00 63.50 62.01 1r94 n PRO 48 Cb 0.50 -2.59 0.02 0.00 -0.02 0.00 0.00 33.50 31.41 1r94 n PRO 48 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1r94 s THR 49 N -0.87 4.37 -0.44 3.45 -4.23 -1.26 -4.97 115.64 111.69 1r94 s THR 49 Ca 0.56 0.77 0.18 0.00 -1.18 0.00 0.00 61.69 62.02 1r94 s THR 49 Cb -0.51 -3.75 0.18 0.00 1.34 0.00 0.00 72.50 69.76 1r94 s THR 49 CO 0.60 -1.01 1.55 -2.65 -0.54 0.00 0.00 174.62 172.58 1r94 n PRO 50 N -2.83 0.12 0.00 3.99 -0.02 -1.26 -1.43 135.00 133.58 1r94 n PRO 50 Ca 0.06 0.55 0.13 0.00 -2.02 0.00 0.00 63.50 62.22 1r94 n PRO 50 Cb 0.55 -1.84 0.38 0.00 -0.02 0.00 0.00 33.50 32.57 1r94 n PRO 50 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1r94 n GLU 51 N -2.08 0.10 -3.14 -0.52 4.71 -1.26 -4.94 120.64 113.51 1r94 n GLU 51 Ca -0.00 -0.04 -0.32 0.00 -0.01 0.00 0.00 57.16 56.79 1r94 n GLU 51 Cb 0.08 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 28.96 1r94 n GLU 51 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1r94 s ASP 52 N -2.93 6.68 -0.07 1.62 1.01 -0.51 -0.83 116.67 121.64 1r94 s ASP 52 Ca 0.14 1.16 -0.02 0.00 0.71 0.00 0.00 52.55 54.54 1r94 s ASP 52 Cb 0.18 -2.33 -0.04 0.00 1.01 0.00 0.00 42.92 41.75 1r94 s ASP 52 CO 0.63 -0.22 0.04 -0.63 0.21 0.00 0.00 175.17 175.20 1r94 s ILE 53 N -2.04 4.57 -0.04 0.77 1.09 0.43 -4.81 121.20 121.16 1r94 s ILE 53 Ca 0.52 -0.25 0.04 0.00 -1.10 0.00 0.00 60.65 59.86 1r94 s ILE 53 Cb -0.10 -2.98 -0.00 0.00 -1.06 0.00 0.00 42.46 38.32 1r94 s ILE 53 CO 0.21 0.53 -0.16 -0.69 -0.10 0.00 0.00 174.94 174.74 1r94 s VAL 54 N -0.99 1.32 0.00 2.92 1.01 -1.26 -1.36 120.40 122.03 1r94 s VAL 54 Ca 0.16 -0.65 0.00 0.00 0.00 0.00 0.00 61.98 61.49 1r94 s VAL 54 Cb -0.12 -1.14 0.00 0.00 0.00 0.00 0.00 36.38 35.12 1r94 s VAL 54 CO 0.06 0.39 0.00 2.22 0.00 0.00 0.00 175.10 177.76 1r94 n PHE 55 N 3.22 -0.02 -3.73 5.22 1.16 -0.45 -4.94 117.46 117.91 1r94 n PHE 55 Ca -0.18 0.00 -0.12 0.00 -1.87 0.00 0.00 57.45 55.27 1r94 n PHE 55 Cb 0.53 0.00 -0.13 0.00 -1.61 0.00 0.00 39.48 38.27 1r94 n PHE 55 CO 0.00 0.00 0.00 -2.00 -1.87 0.00 0.00 176.76 172.89 1r94 s GLU 56 N -0.83 0.24 -0.09 3.97 2.12 -1.26 -1.61 118.70 121.24 1r94 s GLU 56 Ca 0.00 0.55 -0.05 0.00 0.36 0.00 0.00 54.97 55.84 1r94 s GLU 56 Cb 0.00 -0.09 0.04 0.00 0.26 0.00 0.00 34.13 34.34 1r94 s GLU 56 CO 0.00 -0.15 0.22 0.34 -0.54 0.00 0.00 175.26 175.13 1r94 s ASP 57 N 1.20 -0.22 -1.46 -1.70 2.15 -1.00 -4.93 116.67 110.70 1r94 s ASP 57 Ca -0.09 0.46 -0.12 0.00 0.43 0.00 0.00 52.55 53.24 1r94 s ASP 57 Cb -0.09 0.35 0.05 0.00 -0.30 0.00 0.00 42.92 42.93 1r94 s ASP 57 CO -0.08 -0.16 1.06 0.29 -0.17 0.00 0.00 175.17 176.11 1r94 n LYS 58 N 4.16 -6.51 -1.22 4.34 5.02 -1.26 -1.14 118.16 121.54 1r94 n LYS 58 Ca -0.25 0.69 -0.08 0.00 -2.02 0.00 0.00 58.31 56.66 1r94 n LYS 58 Cb 0.53 -5.66 -0.03 0.00 -0.02 0.00 0.00 35.03 29.85 1r94 n LYS 58 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1r94 n GLY 59 N -1.82 0.82 3.66 0.72 0.00 -1.26 -4.99 105.19 102.32 1r94 n GLY 59 Ca 0.03 -0.09 -0.35 0.00 0.00 0.00 0.00 46.02 45.60 1r94 n GLY 59 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1r94 s VAL 60 N -1.84 5.13 -0.37 1.61 1.01 -0.29 -5.07 120.40 120.58 1r94 s VAL 60 Ca 0.00 0.09 -0.29 0.00 0.00 0.00 0.00 61.98 61.79 1r94 s VAL 60 Cb 0.00 -3.35 0.02 0.00 0.00 0.00 0.00 36.38 33.05 1r94 s VAL 60 CO 0.00 0.41 1.07 -0.54 0.00 0.00 0.00 175.10 176.04 1r94 s LYS 61 N 0.65 3.95 -0.19 2.72 -0.14 -1.26 -2.38 119.74 123.09 1r94 s LYS 61 Ca 0.06 0.87 -0.08 0.00 -1.36 0.00 0.00 55.97 55.46 1r94 s LYS 61 Cb -0.12 -3.79 -0.04 0.00 -1.68 0.00 0.00 37.83 32.19 1r94 s LYS 61 CO 0.01 -1.03 0.08 0.08 -0.76 0.00 0.00 175.35 173.73 1r94 s VAL 62 N 3.83 4.94 -0.11 3.17 1.01 -0.63 0.35 120.40 132.97 1r94 s VAL 62 Ca 0.45 0.02 0.03 0.00 0.00 0.00 0.00 61.98 62.48 1r94 s VAL 62 Cb -0.11 -3.24 -0.01 0.00 0.00 0.00 0.00 36.38 33.03 1r94 s VAL 62 CO 0.20 0.45 -0.20 -0.69 0.00 0.00 0.00 175.10 174.86 1r94 s VAL 63 N 0.42 2.41 -0.05 2.92 1.01 0.30 -1.34 120.40 126.07 1r94 s VAL 63 Ca 0.04 -0.90 -0.00 0.00 0.00 0.00 0.00 61.98 61.13 1r94 s VAL 63 Cb -0.12 -1.95 0.03 0.00 0.00 0.00 0.00 36.38 34.33 1r94 s VAL 63 CO -0.00 0.55 -0.02 -0.69 0.00 0.00 0.00 175.10 174.94 1r94 s VAL 64 N 0.31 0.39 0.15 2.92 1.01 -0.47 -1.50 120.40 123.20 1r94 s VAL 64 Ca -0.15 0.02 -0.34 0.00 0.00 0.00 0.00 61.98 61.51 1r94 s VAL 64 Cb -0.17 -0.48 -0.16 0.00 0.00 0.00 0.00 36.38 35.57 1r94 s VAL 64 CO 0.08 0.22 1.23 -0.67 0.00 0.00 0.00 175.10 175.95 1r94 n ASP 65 N 4.49 1.51 -0.23 3.32 -0.08 -1.26 -0.43 116.55 123.86 1r94 n ASP 65 Ca -0.18 1.13 0.04 0.00 -1.51 0.00 0.00 54.79 54.27 1r94 n ASP 65 Cb 0.50 -1.22 0.29 0.00 2.34 0.00 0.00 41.12 43.03 1r94 n ASP 65 CO 0.00 0.00 0.00 1.23 0.12 0.00 0.00 177.20 178.55 1r94 h GLY 66 N 3.78 1.11 2.00 0.27 0.00 -1.30 -0.87 103.07 108.06 1r94 h GLY 66 Ca -0.45 -0.36 -0.02 0.00 0.00 0.00 0.00 47.33 46.50 1r94 h GLY 66 CO 0.73 0.28 -0.09 0.50 0.00 0.00 0.00 176.54 177.96 1r94 h LYS 67 N 0.91 0.00 -0.00 4.80 1.57 -1.89 -2.96 116.57 119.00 1r94 h LYS 67 Ca 0.33 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.11 1r94 h LYS 67 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.48 1r94 h LYS 67 CO -0.11 0.09 -0.39 0.43 -0.57 0.00 0.00 179.45 178.91 1r94 n SER 68 N -4.12 0.45 0.27 0.86 7.64 -0.34 -4.23 113.62 114.15 1r94 n SER 68 Ca -0.03 -0.18 0.10 0.00 1.01 0.00 0.00 58.87 59.78 1r94 n SER 68 Cb 0.18 0.10 0.71 0.00 -1.01 0.00 0.00 64.21 64.19 1r94 n SER 68 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1r94 h LEU 69 N 0.10 0.00 0.12 -3.43 5.85 -1.39 -2.56 115.31 114.00 1r94 h LEU 69 Ca 0.00 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1r94 h LEU 69 Cb 0.50 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.53 1r94 h LEU 69 CO 0.00 0.02 -0.06 0.06 -0.34 0.00 0.00 178.44 178.12 1r94 h GLN 70 N 0.00 -0.16 0.00 1.25 3.07 -1.80 -2.58 115.11 114.89 1r94 h GLN 70 Ca -0.00 0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.75 1r94 h GLN 70 Cb 0.04 0.04 0.00 0.00 0.08 0.00 0.00 27.48 27.64 1r94 h GLN 70 CO 0.00 -0.06 0.00 1.19 0.09 0.00 0.00 178.83 180.05 1r94 n PHE 71 N -5.14 0.49 -0.03 0.06 3.01 -0.98 -4.08 117.46 110.79 1r94 n PHE 71 Ca -0.08 0.19 -0.01 0.00 1.01 0.00 0.00 57.45 58.55 1r94 n PHE 71 Cb 0.11 -0.80 -0.09 0.00 -0.01 0.00 0.00 39.48 38.69 1r94 n PHE 71 CO 0.00 0.00 0.00 1.28 1.01 0.00 0.00 176.76 179.05 1r94 n LEU 72 N -1.94 0.00 -4.65 4.37 4.77 -1.11 -4.99 117.00 113.45 1r94 n LEU 72 Ca 0.03 0.00 -0.46 0.00 -0.03 0.00 0.00 56.01 55.55 1r94 n LEU 72 Cb 0.23 0.16 -0.03 0.00 -2.33 0.00 0.00 43.42 41.45 1r94 n LEU 72 CO 0.18 0.16 0.97 -0.67 -1.33 0.00 0.00 177.39 176.70 1r94 n ASP 73 N -2.21 2.48 0.00 -1.43 4.64 -0.98 -1.88 116.55 117.16 1r94 n ASP 73 Ca -0.12 1.14 0.00 0.00 -1.38 0.00 0.00 54.79 54.43 1r94 n ASP 73 Cb 0.64 -1.38 0.00 0.00 -1.04 0.00 0.00 41.12 39.34 1r94 n ASP 73 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1r94 n GLY 74 N 2.21 0.91 3.72 0.27 0.00 -1.02 -5.00 105.19 106.28 1r94 n GLY 74 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 1r94 n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1r94 s THR 75 N -2.53 3.46 -0.32 2.61 2.01 -0.79 -4.34 115.64 115.74 1r94 s THR 75 Ca 0.00 1.06 -0.12 0.00 0.31 0.00 0.00 61.69 62.94 1r94 s THR 75 Cb 0.00 -3.68 -0.02 0.00 0.01 0.00 0.00 72.50 68.81 1r94 s THR 75 CO 0.00 0.09 0.21 -1.58 -0.69 0.00 0.00 174.62 172.65 1r94 s GLN 76 N 1.02 3.57 -0.27 4.92 -0.44 -0.54 -1.61 119.66 126.32 1r94 s GLN 76 Ca 0.63 -0.58 -0.27 0.00 -2.50 0.00 0.00 55.36 52.64 1r94 s GLN 76 Cb -0.35 -3.72 0.01 0.00 -1.64 0.00 0.00 33.01 27.30 1r94 s GLN 76 CO 0.30 -0.37 0.96 -1.17 0.50 0.00 0.00 175.29 175.51 1r94 s LEU 77 N 1.71 4.05 0.40 3.68 2.96 -0.17 -1.11 118.68 130.20 1r94 s LEU 77 Ca 0.06 1.10 0.08 0.00 -0.22 0.00 0.00 54.13 55.14 1r94 s LEU 77 Cb -0.17 -3.38 -0.06 0.00 0.50 0.00 0.00 46.19 43.08 1r94 s LEU 77 CO 0.10 -0.68 0.11 -0.62 -1.32 0.00 0.00 176.35 173.94 1r94 s ASP 78 N 1.41 4.24 -0.09 3.68 -1.08 0.86 -1.17 116.67 124.52 1r94 s ASP 78 Ca 0.40 -1.14 -0.02 0.00 -0.52 0.00 0.00 52.55 51.27 1r94 s ASP 78 Cb -0.14 -0.47 0.04 0.00 -1.46 0.00 0.00 42.92 40.88 1r94 s ASP 78 CO 0.10 -0.46 0.04 0.12 0.52 0.00 0.00 175.17 175.48 1r94 s PHE 79 N -2.61 0.48 0.14 -5.34 5.36 -1.26 -0.61 117.98 114.14 1r94 s PHE 79 Ca 0.38 -0.17 0.06 0.00 -0.96 0.00 0.00 56.93 56.24 1r94 s PHE 79 Cb 0.05 -0.73 -0.04 0.00 -0.34 0.00 0.00 43.02 41.96 1r94 s PHE 79 CO 0.21 -0.36 -0.13 0.14 -1.46 0.00 0.00 175.22 173.62 1r94 s VAL 80 N 2.03 1.38 -0.22 3.12 -7.23 0.11 -4.65 120.40 114.95 1r94 s VAL 80 Ca 0.04 -1.88 -0.01 0.00 -1.81 0.00 0.00 61.98 58.32 1r94 s VAL 80 Cb -0.13 -1.70 0.02 0.00 0.56 0.00 0.00 36.38 35.13 1r94 s VAL 80 CO -0.06 -0.51 -0.11 -0.75 -0.31 0.00 0.00 175.10 173.36 1r94 s LYS 81 N -3.06 2.97 -0.29 4.82 2.20 -1.26 -0.60 119.74 124.51 1r94 s LYS 81 Ca 0.13 -0.87 -0.00 0.00 -0.36 0.00 0.00 55.97 54.87 1r94 s LYS 81 Cb -0.03 -2.83 0.09 0.00 -1.51 0.00 0.00 37.83 33.56 1r94 s LYS 81 CO 0.03 -0.30 0.07 -1.21 -0.36 0.00 0.00 175.35 173.59 1r94 s GLU 82 N 1.33 0.87 7.42 4.03 2.02 0.17 -5.00 118.70 129.54 1r94 s GLU 82 Ca 0.03 -1.07 0.00 0.00 0.02 0.00 0.00 54.97 53.95 1r94 s GLU 82 Cb -0.15 -2.18 0.00 0.00 0.10 0.00 0.00 34.13 31.90 1r94 s GLU 82 CO -0.07 -0.90 0.00 0.41 0.02 0.00 0.00 175.26 174.71 1r94 n GLY 83 N 4.79 2.74 0.23 -1.39 0.00 -1.26 -1.18 105.19 109.12 1r94 n GLY 83 Ca -0.03 -0.12 0.12 0.00 0.00 0.00 0.00 46.02 45.99 1r94 n GLY 83 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1r94 n LEU 84 N 0.00 1.19 -4.75 0.99 7.99 -1.26 -4.91 117.00 116.26 1r94 n LEU 84 Ca 0.00 -0.38 -0.36 0.00 -0.01 0.00 0.00 56.01 55.26 1r94 n LEU 84 Cb 0.00 -0.09 -0.08 0.00 -0.11 0.00 0.00 43.42 43.13 1r94 n LEU 84 CO 0.00 0.24 -0.25 0.20 -1.51 0.00 0.00 177.39 176.07 1r94 s ASN 85 N -2.67 5.73 -0.03 -1.43 0.01 -0.32 -5.09 114.94 111.13 1r94 s ASN 85 Ca 0.17 0.25 0.00 0.00 -0.71 0.00 0.00 52.86 52.58 1r94 s ASN 85 Cb 0.18 -1.78 0.03 0.00 0.41 0.00 0.00 41.25 40.09 1r94 s ASN 85 CO 0.63 0.35 -0.01 -0.70 -1.51 0.00 0.00 177.10 175.86 1r94 s GLU 86 N -0.72 0.42 0.00 -0.60 2.12 -1.26 0.43 118.70 119.09 1r94 s GLU 86 Ca 0.12 0.04 0.00 0.00 0.36 0.00 0.00 54.97 55.49 1r94 s GLU 86 Cb -0.12 -0.57 0.00 0.00 0.26 0.00 0.00 34.13 33.70 1r94 s GLU 86 CO 0.03 -0.13 0.00 0.41 -0.54 0.00 0.00 175.26 175.03 1r94 n GLY 87 N 4.14 -0.55 3.78 -1.50 0.00 0.23 -4.97 105.19 106.32 1r94 n GLY 87 Ca -0.26 -1.01 -0.36 0.00 0.00 0.00 0.00 46.02 44.39 1r94 n GLY 87 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1r94 s PHE 88 N -2.00 3.30 -0.05 1.61 0.40 -1.26 -0.72 117.98 119.26 1r94 s PHE 88 Ca 0.00 1.65 -0.00 0.00 -0.60 0.00 0.00 56.93 57.98 1r94 s PHE 88 Cb 0.00 -3.11 0.03 0.00 0.51 0.00 0.00 43.02 40.45 1r94 s PHE 88 CO 0.00 -0.56 -0.00 0.21 0.70 0.00 0.00 175.22 175.57 1r94 s LYS 89 N -2.47 0.52 -0.19 0.44 2.20 0.22 -4.88 119.74 115.58 1r94 s LYS 89 Ca 0.57 0.07 -0.12 0.00 -0.36 0.00 0.00 55.97 56.13 1r94 s LYS 89 Cb -0.22 -0.77 -0.05 0.00 -1.51 0.00 0.00 37.83 35.29 1r94 s LYS 89 CO 0.27 -0.21 0.22 -0.06 -0.36 0.00 0.00 175.35 175.21 1r94 s PHE 90 N 1.48 3.41 0.20 4.03 0.40 -1.26 -0.10 117.98 126.14 1r94 s PHE 90 Ca -0.03 0.43 0.10 0.00 -0.60 0.00 0.00 56.93 56.84 1r94 s PHE 90 Cb -0.13 -2.28 -0.04 0.00 0.51 0.00 0.00 43.02 41.08 1r94 s PHE 90 CO -0.03 0.21 -0.21 0.99 0.70 0.00 0.00 175.22 176.88 1r94 s THR 91 N 0.60 2.18 -0.18 0.64 2.01 -0.27 -4.99 115.64 115.64 1r94 s THR 91 Ca 0.12 -2.09 -0.09 0.00 0.31 0.00 0.00 61.69 59.93 1r94 s THR 91 Cb -0.12 -2.07 0.06 0.00 0.01 0.00 0.00 72.50 70.38 1r94 s THR 91 CO 0.02 -0.27 0.42 0.21 -0.69 0.00 0.00 174.62 174.31 1r94 s ASN 92 N -2.90 -0.51 0.18 3.53 3.84 -1.26 -1.46 114.94 116.36 1r94 s ASN 92 Ca 0.21 0.93 -0.14 0.00 0.21 0.00 0.00 52.86 54.07 1r94 s ASN 92 Cb -0.06 0.85 0.17 0.00 -0.55 0.00 0.00 41.25 41.66 1r94 s ASN 92 CO 0.10 -0.20 1.71 -0.65 -2.79 0.00 0.00 177.10 175.27 1r94 h PRO 93 N 7.22 0.20 -0.99 0.43 0.11 -1.98 -2.87 132.00 134.11 1r94 h PRO 93 Ca -0.35 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.75 1r94 h PRO 93 Cb 1.18 -0.04 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 1r94 h PRO 93 CO 0.27 0.13 0.00 0.09 -0.21 0.00 0.00 178.00 178.29 1r94 n ASN 94 N -5.13 1.58 -3.96 -2.05 5.03 -1.26 -4.71 115.26 104.75 1r94 n ASN 94 Ca 0.05 -2.02 -0.18 0.00 0.87 0.00 0.00 54.58 53.30 1r94 n ASN 94 Cb 0.24 -0.50 -0.15 0.00 -1.02 0.00 0.00 39.78 38.34 1r94 n ASN 94 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1r94 s VAL 95 N -0.80 0.52 0.34 2.41 1.01 -1.08 -5.17 120.40 117.63 1r94 s VAL 95 Ca 0.01 -0.24 0.09 0.00 0.00 0.00 0.00 61.98 61.84 1r94 s VAL 95 Cb 0.01 -0.47 -0.05 0.00 0.00 0.00 0.00 36.38 35.87 1r94 s VAL 95 CO 0.00 0.17 0.07 -1.59 0.00 0.00 0.00 175.10 173.75 1r94 s LYS 96 N 0.11 2.22 0.00 2.72 -2.85 -1.26 -4.77 119.74 115.91 1r94 s LYS 96 Ca -0.01 -1.65 0.26 0.00 -1.00 0.00 0.00 55.97 53.57 1r94 s LYS 96 Cb -0.06 -2.05 0.69 0.00 -2.06 0.00 0.00 37.83 34.36 1r94 s LYS 96 CO -0.00 0.12 1.54 -0.25 0.10 0.00 0.00 175.35 176.87