#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 2.28 -4.72 6.12 3.41 -1.26 -4.66 113.62 114.78 1r94 n SER 2 Ca 0.00 -1.83 -0.37 0.00 -0.26 0.00 0.00 58.87 56.41 1r94 n SER 2 Cb 0.00 -0.58 -0.07 0.00 -0.26 0.00 0.00 64.21 63.31 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 1.84 5.26 0.31 -1.33 1.01 -1.26 -2.36 121.20 124.67 1r94 s ILE 3 Ca 0.20 0.68 0.06 0.00 0.00 0.00 0.00 60.65 61.59 1r94 s ILE 3 Cb 0.10 -3.70 -0.06 0.00 0.01 0.00 0.00 42.46 38.81 1r94 s ILE 3 CO 0.00 0.35 -0.01 0.42 0.00 0.00 0.00 174.94 175.70 1r94 s THR 4 N 0.62 1.54 -0.03 2.92 -4.23 -0.55 -4.83 115.64 111.07 1r94 s THR 4 Ca 0.20 -2.07 0.05 0.00 -1.18 0.00 0.00 61.69 58.68 1r94 s THR 4 Cb -0.14 -2.64 -0.01 0.00 1.34 0.00 0.00 72.50 71.06 1r94 s THR 4 CO 0.06 -0.16 -0.16 -0.76 -0.54 0.00 0.00 174.62 173.06 1r94 s LEU 5 N -3.49 1.96 0.93 4.79 1.02 -1.26 -0.98 118.68 121.65 1r94 s LEU 5 Ca 0.33 -0.32 -0.12 0.00 0.02 0.00 0.00 54.13 54.04 1r94 s LEU 5 Cb 0.06 -0.89 0.15 0.00 0.02 0.00 0.00 46.19 45.53 1r94 s LEU 5 CO 0.14 0.17 1.10 -0.94 0.02 0.00 0.00 176.35 176.84 1r94 s SER 6 N -0.16 3.25 0.16 2.29 1.04 -0.30 -4.84 113.70 115.14 1r94 s SER 6 Ca 0.01 1.33 -0.15 0.00 0.48 0.00 0.00 55.95 57.62 1r94 s SER 6 Cb -0.09 -2.00 0.08 0.00 0.10 0.00 0.00 66.02 64.11 1r94 s SER 6 CO 0.01 -2.76 1.76 0.44 0.98 0.00 0.00 173.24 173.67 1r94 h ASP 7 N -1.63 0.18 -0.42 7.02 3.32 -1.99 -0.28 116.42 122.63 1r94 h ASP 7 Ca -0.51 0.04 -0.05 0.00 0.02 0.00 0.00 57.03 56.53 1r94 h ASP 7 Cb 1.30 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.84 1r94 h ASP 7 CO 0.56 0.14 0.10 0.77 -1.72 0.00 0.00 179.24 179.10 1r94 h SER 8 N 0.33 0.69 -0.28 6.45 4.64 -1.93 0.21 113.55 123.65 1r94 h SER 8 Ca 0.18 -0.12 -0.11 0.00 -0.47 0.00 0.00 61.79 61.27 1r94 h SER 8 Cb 0.15 -0.18 -0.00 0.00 -0.31 0.00 0.00 62.40 62.05 1r94 h SER 8 CO -0.17 0.69 -0.27 0.00 -0.87 0.00 0.00 176.83 176.22 1r94 h ALA 9 N 1.40 0.41 -0.35 5.18 0.00 -1.74 -1.09 119.26 123.07 1r94 h ALA 9 Ca 0.16 -0.39 -0.05 0.00 0.00 0.00 0.00 54.91 54.62 1r94 h ALA 9 Cb 0.29 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1r94 h ALA 9 CO 0.00 0.41 0.02 0.00 0.00 0.00 0.00 179.25 179.68 1r94 h ALA 10 N 0.71 0.48 -0.56 0.00 0.00 -0.85 0.11 119.26 119.14 1r94 h ALA 10 Ca 0.05 -0.23 0.10 0.00 0.00 0.00 0.00 54.91 54.83 1r94 h ALA 10 Cb 0.83 -0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.41 1r94 h ALA 10 CO 0.07 0.22 0.10 0.00 0.00 0.00 0.00 179.25 179.64 1r94 h ALA 11 N 0.88 0.64 -0.39 0.00 0.00 -0.94 0.11 119.26 119.55 1r94 h ALA 11 Ca 0.10 0.13 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 1r94 h ALA 11 Cb 0.43 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 1r94 h ALA 11 CO 0.01 -0.32 0.13 -0.09 0.00 0.00 0.00 179.25 178.99 1r94 h ARG 12 N 0.23 0.60 -0.14 0.00 9.65 -0.85 0.33 114.38 124.21 1r94 h ARG 12 Ca 0.29 -0.13 -0.02 0.00 -1.10 0.00 0.00 59.98 59.03 1r94 h ARG 12 Cb 0.43 -0.09 -0.01 0.00 -1.39 0.00 0.00 29.97 28.91 1r94 h ARG 12 CO -0.39 0.60 0.03 0.28 2.80 0.00 0.00 179.97 183.29 1r94 h VAL 13 N 0.49 1.21 -0.75 0.20 2.07 -0.47 -1.08 116.25 117.92 1r94 h VAL 13 Ca 0.13 -0.67 0.01 0.00 0.82 0.00 0.00 66.70 66.99 1r94 h VAL 13 Cb 0.24 1.39 -0.04 0.00 -1.52 0.00 0.00 31.29 31.36 1r94 h VAL 13 CO -0.01 0.20 0.50 0.78 0.02 0.00 0.00 177.57 179.06 1r94 h ASN 14 N 0.02 0.84 0.29 0.57 2.35 -0.47 0.89 115.58 120.06 1r94 h ASN 14 Ca 0.04 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.77 1r94 h ASN 14 Cb 0.28 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.42 1r94 h ASN 14 CO 0.00 0.61 -0.28 0.74 -1.65 0.00 0.00 177.43 176.85 1r94 h THR 15 N 0.99 0.41 -0.77 2.81 2.02 -0.09 -0.19 112.91 118.10 1r94 h THR 15 Ca 0.28 0.00 0.14 0.00 0.77 0.00 0.00 66.41 67.60 1r94 h THR 15 Cb -0.08 0.41 -0.09 0.00 -1.74 0.00 0.00 68.15 66.65 1r94 h THR 15 CO -0.06 0.00 0.33 -0.26 0.37 0.00 0.00 175.52 175.89 1r94 h PHE 16 N -0.60 0.56 -0.28 3.16 -1.00 -0.54 -0.70 116.94 117.55 1r94 h PHE 16 Ca -0.01 0.04 -0.11 0.00 2.81 0.00 0.00 57.97 60.69 1r94 h PHE 16 Cb 0.54 -0.13 -0.01 0.00 3.61 0.00 0.00 35.95 39.96 1r94 h PHE 16 CO -0.17 0.09 -0.29 -0.07 -1.61 0.00 0.00 178.31 176.26 1r94 h LEU 17 N 0.48 0.58 -0.16 1.54 3.38 -0.61 -0.87 115.31 119.66 1r94 h LEU 17 Ca 0.42 -0.22 -0.09 0.00 0.09 0.00 0.00 57.88 58.08 1r94 h LEU 17 Cb 0.62 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.21 1r94 h LEU 17 CO -0.39 0.85 -0.26 0.00 0.09 0.00 0.00 178.44 178.73 1r94 h ALA 18 N 1.19 0.24 -0.22 1.53 0.00 -0.52 -2.06 119.26 119.43 1r94 h ALA 18 Ca 0.06 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.52 1r94 h ALA 18 Cb 0.75 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1r94 h ALA 18 CO 0.06 0.23 -0.14 -0.91 0.00 0.00 0.00 179.25 178.49 1r94 h ASN 19 N 0.08 0.34 0.57 0.00 2.35 -1.11 -1.70 115.58 116.10 1r94 h ASN 19 Ca 0.01 -0.08 -0.10 0.00 -0.55 0.00 0.00 56.30 55.59 1r94 h ASN 19 Cb 0.84 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 39.11 1r94 h ASN 19 CO 0.06 0.51 -0.45 -0.09 -1.65 0.00 0.00 177.43 175.81 1r94 h ARG 20 N 0.33 0.00 0.00 0.81 2.43 -1.13 -3.47 114.38 113.35 1r94 h ARG 20 Ca 0.06 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.23 1r94 h ARG 20 Cb 0.45 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 1r94 h ARG 20 CO 0.03 0.45 0.00 0.41 -1.51 0.00 0.00 179.97 179.35 1r94 n GLY 21 N -0.05 2.73 3.38 2.80 0.00 -0.64 -4.97 105.19 108.44 1r94 n GLY 21 Ca -0.01 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 -0.14 1.23 0.00 1.61 -2.85 -1.23 -5.01 119.74 113.34 1r94 s LYS 22 Ca 0.00 -1.16 0.00 0.00 -1.00 0.00 0.00 55.97 53.81 1r94 s LYS 22 Cb 0.00 0.40 0.00 0.00 -2.06 0.00 0.00 37.83 36.17 1r94 s LYS 22 CO 0.00 -0.47 0.00 0.41 0.10 0.00 0.00 175.35 175.39 1r94 n GLY 23 N -0.25 4.47 0.12 0.59 0.00 -1.26 -4.85 105.19 104.00 1r94 n GLY 23 Ca -0.07 -1.29 -0.14 0.00 0.00 0.00 0.00 46.02 44.53 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 0.34 0.00 1.61 3.57 -1.12 -3.49 116.94 117.85 1r94 h PHE 24 Ca 0.00 -0.12 0.00 0.00 3.53 0.00 0.00 57.97 61.38 1r94 h PHE 24 Cb 0.00 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 38.68 1r94 h PHE 24 CO 0.00 0.77 0.00 0.41 -2.23 0.00 0.00 178.31 177.26 1r94 n GLY 25 N 0.41 -0.58 3.28 2.40 0.00 -1.01 -4.51 105.19 105.16 1r94 n GLY 25 Ca -0.07 -0.27 -0.33 0.00 0.00 0.00 0.00 46.02 45.34 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 2.45 -0.22 0.99 2.96 0.13 -0.91 118.68 124.08 1r94 s LEU 26 Ca 0.00 -0.46 -0.16 0.00 -0.22 0.00 0.00 54.13 53.29 1r94 s LEU 26 Cb 0.00 -1.54 -0.04 0.00 0.50 0.00 0.00 46.19 45.11 1r94 s LEU 26 CO 0.00 0.11 0.41 -0.60 -1.32 0.00 0.00 176.35 174.96 1r94 s ARG 27 N 0.64 4.14 -0.21 1.98 3.52 0.82 0.11 118.95 129.94 1r94 s ARG 27 Ca -0.09 0.20 -0.11 0.00 -0.13 0.00 0.00 55.73 55.59 1r94 s ARG 27 Cb -0.16 -3.57 -0.05 0.00 -1.56 0.00 0.00 34.95 29.61 1r94 s ARG 27 CO 0.03 -0.12 0.20 -0.51 -0.81 0.00 0.00 175.30 174.09 1r94 s LEU 28 N 1.56 4.17 0.00 -0.88 1.02 -0.64 -1.76 118.68 122.15 1r94 s LEU 28 Ca 0.19 0.26 0.04 0.00 0.02 0.00 0.00 54.13 54.64 1r94 s LEU 28 Cb -0.15 -2.19 -0.01 0.00 0.02 0.00 0.00 46.19 43.85 1r94 s LEU 28 CO 0.08 0.09 0.14 0.61 0.02 0.00 0.00 176.35 177.30 1r94 n GLY 29 N 3.85 3.36 3.14 -3.19 0.00 0.03 -4.47 105.19 107.90 1r94 n GLY 29 Ca -0.14 -1.99 -0.12 0.00 0.00 0.00 0.00 46.02 43.78 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 -2.81 0.07 0.10 1.61 1.01 -1.26 -0.70 120.40 118.42 1r94 s VAL 30 Ca 0.20 -0.58 -0.19 0.00 0.00 0.00 0.00 61.98 61.41 1r94 s VAL 30 Cb 0.01 -0.47 0.04 0.00 0.00 0.00 0.00 36.38 35.96 1r94 s VAL 30 CO 0.14 -0.32 0.46 0.00 0.00 0.00 0.00 175.10 175.39 1r94 s ARG 31 N -1.26 1.08 0.39 2.72 1.70 0.41 -4.90 118.95 119.10 1r94 s ARG 31 Ca -0.13 -0.52 -0.26 0.00 -0.47 0.00 0.00 55.73 54.34 1r94 s ARG 31 Cb -0.07 0.48 -0.09 0.00 -0.57 0.00 0.00 34.95 34.71 1r94 s ARG 31 CO 0.02 -0.42 1.25 0.95 -1.08 0.00 0.00 175.30 176.02 1r94 s THR 32 N -3.35 2.85 -0.45 4.99 -4.23 -1.26 0.17 115.64 114.35 1r94 s THR 32 Ca -0.00 0.75 0.02 0.00 -1.18 0.00 0.00 61.69 61.29 1r94 s THR 32 Cb 0.01 -3.44 0.13 0.00 1.34 0.00 0.00 72.50 70.54 1r94 s THR 32 CO -0.09 0.10 0.24 -0.55 -0.54 0.00 0.00 174.62 173.79 1r94 s SER 33 N -0.86 3.78 0.00 3.99 0.15 -0.37 -4.56 113.70 115.83 1r94 s SER 33 Ca 0.56 -2.69 0.00 0.00 0.70 0.00 0.00 55.95 54.52 1r94 s SER 33 Cb -0.35 -1.15 0.00 0.00 -1.71 0.00 0.00 66.02 62.81 1r94 s SER 33 CO 0.45 -0.26 0.00 0.61 1.20 0.00 0.00 173.24 175.24 1r94 n GLY 34 N 3.48 -0.34 0.04 9.45 0.00 -1.26 -3.36 105.19 113.20 1r94 n GLY 34 Ca 0.08 -1.65 0.06 0.00 0.00 0.00 0.00 46.02 44.51 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 -2.41 2.65 -3.66 0.00 3.41 -1.26 -5.10 113.62 107.26 1r94 n SER 36 Ca -0.10 -2.92 -0.12 0.00 -0.26 0.00 0.00 58.87 55.47 1r94 n SER 36 Cb 0.71 -0.48 -0.06 0.00 -0.26 0.00 0.00 64.21 64.12 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 -3.43 -0.26 0.01 5.00 0.00 -1.21 -5.05 107.32 102.37 1r94 s GLY 37 Ca 0.35 0.11 0.04 0.00 0.00 0.00 0.00 44.72 45.22 1r94 s GLY 37 CO -0.03 -0.15 -0.12 -0.29 0.00 0.00 0.00 173.10 172.51 1r94 s MET 38 N -3.14 0.94 -0.10 2.90 -2.45 -1.26 -1.23 119.30 114.95 1r94 s MET 38 Ca -0.01 -0.52 0.03 0.00 -1.25 0.00 0.00 55.69 53.94 1r94 s MET 38 Cb 0.01 -0.91 -0.01 0.00 1.25 0.00 0.00 34.83 35.17 1r94 s MET 38 CO -0.07 0.24 -0.21 0.00 1.05 0.00 0.00 175.02 176.03 1r94 s ALA 39 N -0.46 2.30 0.36 4.11 0.00 0.44 -4.66 121.76 123.84 1r94 s ALA 39 Ca 0.03 -0.96 -0.26 0.00 0.00 0.00 0.00 51.96 50.77 1r94 s ALA 39 Cb -0.06 -0.90 -0.09 0.00 0.00 0.00 0.00 23.12 22.07 1r94 s ALA 39 CO 0.00 0.31 1.08 0.71 0.00 0.00 0.00 175.76 177.86 1r94 s TYR 40 N 0.23 3.35 -0.04 0.00 1.51 -1.26 -0.44 117.35 120.70 1r94 s TYR 40 Ca -0.14 1.65 0.04 0.00 -1.01 0.00 0.00 57.07 57.62 1r94 s TYR 40 Cb -0.17 -3.22 -0.01 0.00 -0.11 0.00 0.00 41.96 38.46 1r94 s TYR 40 CO 0.07 -0.69 -0.17 0.08 -1.11 0.00 0.00 175.55 173.73 1r94 s VAL 41 N -1.45 1.40 -0.11 0.71 1.01 0.12 -4.91 120.40 117.16 1r94 s VAL 41 Ca 0.53 -0.71 0.01 0.00 0.00 0.00 0.00 61.98 61.81 1r94 s VAL 41 Cb -0.27 -1.19 -0.01 0.00 0.00 0.00 0.00 36.38 34.91 1r94 s VAL 41 CO 0.34 0.40 -0.15 -0.76 0.00 0.00 0.00 175.10 174.93 1r94 s LEU 42 N -0.06 2.64 0.07 3.92 1.43 -1.26 -0.79 118.68 124.62 1r94 s LEU 42 Ca -0.01 -0.34 -0.04 0.00 -1.03 0.00 0.00 54.13 52.71 1r94 s LEU 42 Cb -0.10 -1.58 -0.03 0.00 0.03 0.00 0.00 46.19 44.52 1r94 s LEU 42 CO 0.01 0.19 0.06 -1.61 0.23 0.00 0.00 176.35 175.24 1r94 s GLU 43 N 0.19 0.72 0.39 1.70 2.02 -0.72 -5.00 118.70 117.99 1r94 s GLU 43 Ca -0.09 -1.13 -0.23 0.00 0.02 0.00 0.00 54.97 53.54 1r94 s GLU 43 Cb -0.15 0.26 -0.10 0.00 0.10 0.00 0.00 34.13 34.24 1r94 s GLU 43 CO 0.05 -0.18 0.95 -0.06 0.02 0.00 0.00 175.26 176.04 1r94 s PHE 44 N -3.90 3.46 -0.07 1.61 0.40 -1.26 -0.13 117.98 118.08 1r94 s PHE 44 Ca 0.07 1.68 0.04 0.00 -0.60 0.00 0.00 56.93 58.12 1r94 s PHE 44 Cb 0.07 -2.89 -0.01 0.00 0.51 0.00 0.00 43.02 40.70 1r94 s PHE 44 CO -0.10 -0.00 -0.21 0.08 0.70 0.00 0.00 175.22 175.70 1r94 s VAL 45 N -1.95 2.45 -0.18 -0.44 1.01 -0.09 -4.70 120.40 116.50 1r94 s VAL 45 Ca 0.57 -0.92 0.03 0.00 0.00 0.00 0.00 61.98 61.66 1r94 s VAL 45 Cb -0.13 -1.93 -0.13 0.00 0.00 0.00 0.00 36.38 34.18 1r94 s VAL 45 CO 0.18 0.57 -0.14 0.47 0.00 0.00 0.00 175.10 176.18 1r94 n ASP 46 N 2.95 2.38 -3.73 3.32 8.00 -1.26 -0.72 116.55 127.48 1r94 n ASP 46 Ca -0.18 -0.09 -0.22 0.00 0.71 0.00 0.00 54.79 55.02 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 -2.37 0.36 0.35 -1.24 0.41 -1.26 -4.33 118.70 110.62 1r94 s GLU 47 Ca -0.23 0.20 -0.28 0.00 -0.41 0.00 0.00 54.97 54.25 1r94 s GLU 47 Cb 0.06 -0.82 -0.11 0.00 -1.78 0.00 0.00 34.13 31.48 1r94 s GLU 47 CO 0.46 -0.32 1.49 -2.30 -0.49 0.00 0.00 175.26 174.10 1r94 n PRO 48 N 5.20 2.62 -1.90 0.39 -0.02 -1.26 -5.03 135.00 134.99 1r94 n PRO 48 Ca -0.06 0.92 -0.30 0.00 -2.02 0.00 0.00 63.50 62.04 1r94 n PRO 48 Cb 0.50 -2.65 0.03 0.00 -0.02 0.00 0.00 33.50 31.36 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 4.08 -0.24 3.45 -4.23 -1.26 -4.96 115.64 111.61 1r94 s THR 49 Ca 0.56 0.65 0.24 0.00 -1.18 0.00 0.00 61.69 61.95 1r94 s THR 49 Cb -0.49 -3.66 0.24 0.00 1.34 0.00 0.00 72.50 69.93 1r94 s THR 49 CO 0.60 -0.87 1.72 -0.65 -0.54 0.00 0.00 174.62 174.89 1r94 h PRO 50 N -0.47 0.00 -0.00 3.99 0.11 -2.04 -1.30 132.00 132.29 1r94 h PRO 50 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1r94 h PRO 50 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1r94 h PRO 50 CO 0.63 0.00 -0.21 0.39 -0.21 0.00 0.00 178.00 178.60 1r94 n GLU 51 N -2.32 0.17 -3.27 1.05 4.71 -1.26 -4.92 120.64 114.80 1r94 n GLU 51 Ca -0.00 -0.06 -0.32 0.00 -0.01 0.00 0.00 57.16 56.77 1r94 n GLU 51 Cb 0.11 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 28.98 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 -2.87 6.65 -0.06 1.62 1.01 -0.49 -0.77 116.67 121.75 1r94 s ASP 52 Ca 0.16 1.05 -0.03 0.00 0.71 0.00 0.00 52.55 54.44 1r94 s ASP 52 Cb 0.19 -2.28 -0.04 0.00 1.01 0.00 0.00 42.92 41.80 1r94 s ASP 52 CO 0.58 -0.15 0.07 -0.63 0.21 0.00 0.00 175.17 175.25 1r94 s ILE 53 N -1.94 4.82 -0.05 0.77 1.09 0.26 -4.81 121.20 121.34 1r94 s ILE 53 Ca 0.50 -0.18 0.04 0.00 -1.10 0.00 0.00 60.65 59.91 1r94 s ILE 53 Cb -0.11 -3.12 -0.00 0.00 -1.06 0.00 0.00 42.46 38.17 1r94 s ILE 53 CO 0.21 0.51 -0.17 -0.69 -0.10 0.00 0.00 174.94 174.71 1r94 s VAL 54 N -1.05 1.40 0.00 2.92 1.01 -1.26 -1.56 120.40 121.86 1r94 s VAL 54 Ca 0.18 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.46 1r94 s VAL 54 Cb -0.12 -1.21 0.00 0.00 0.00 0.00 0.00 36.38 35.05 1r94 s VAL 54 CO 0.07 0.41 0.00 2.22 0.00 0.00 0.00 175.10 177.80 1r94 n PHE 55 N 3.23 -0.02 -3.74 5.22 1.16 -0.38 -4.94 117.46 117.98 1r94 n PHE 55 Ca -0.19 0.00 -0.13 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 -1.04 0.18 -0.09 3.97 2.12 -1.26 -1.42 118.70 121.16 1r94 s GLU 56 Ca 0.00 0.46 -0.05 0.00 0.36 0.00 0.00 54.97 55.74 1r94 s GLU 56 Cb 0.00 -0.12 0.04 0.00 0.26 0.00 0.00 34.13 34.32 1r94 s GLU 56 CO 0.00 -0.15 0.21 0.34 -0.54 0.00 0.00 175.26 175.12 1r94 s ASP 57 N 1.12 -0.22 -1.48 -1.70 2.15 -0.99 -4.92 116.67 110.63 1r94 s ASP 57 Ca -0.08 0.45 -0.12 0.00 0.43 0.00 0.00 52.55 53.22 1r94 s ASP 57 Cb -0.10 0.35 0.06 0.00 -0.30 0.00 0.00 42.92 42.93 1r94 s ASP 57 CO -0.07 -0.15 1.05 0.29 -0.17 0.00 0.00 175.17 176.12 1r94 n LYS 58 N 4.11 -6.32 -1.19 4.34 5.02 -1.26 -0.98 118.16 121.89 1r94 n LYS 58 Ca -0.25 0.67 -0.06 0.00 -2.02 0.00 0.00 58.31 56.65 1r94 n LYS 58 Cb 0.53 -5.62 -0.03 0.00 -0.02 0.00 0.00 35.03 29.90 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 -1.80 0.73 3.63 0.72 0.00 -1.26 -4.99 105.19 102.23 1r94 n GLY 59 Ca 0.03 -0.11 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.79 4.92 -0.35 1.61 1.01 -0.15 -5.07 120.40 120.59 1r94 s VAL 60 Ca 0.00 0.02 -0.28 0.00 0.00 0.00 0.00 61.98 61.72 1r94 s VAL 60 Cb 0.00 -3.25 0.02 0.00 0.00 0.00 0.00 36.38 33.15 1r94 s VAL 60 CO 0.00 0.42 1.05 -0.54 0.00 0.00 0.00 175.10 176.03 1r94 s LYS 61 N 0.63 3.99 -0.18 2.72 -0.14 -1.26 -2.36 119.74 123.14 1r94 s LYS 61 Ca 0.05 0.92 -0.07 0.00 -1.36 0.00 0.00 55.97 55.50 1r94 s LYS 61 Cb -0.13 -3.77 -0.04 0.00 -1.68 0.00 0.00 37.83 32.22 1r94 s LYS 61 CO 0.01 -0.96 0.06 0.08 -0.76 0.00 0.00 175.35 173.78 1r94 s VAL 62 N 3.70 4.73 -0.12 3.17 1.01 -0.51 0.21 120.40 132.60 1r94 s VAL 62 Ca 0.44 -0.05 0.03 0.00 0.00 0.00 0.00 61.98 62.39 1r94 s VAL 62 Cb -0.12 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.14 1r94 s VAL 62 CO 0.18 0.46 -0.21 -0.69 0.00 0.00 0.00 175.10 174.84 1r94 s VAL 63 N 0.37 2.23 -0.05 2.92 1.01 0.30 -1.25 120.40 125.93 1r94 s VAL 63 Ca 0.03 -0.94 -0.00 0.00 0.00 0.00 0.00 61.98 61.06 1r94 s VAL 63 Cb -0.12 -1.88 0.02 0.00 0.00 0.00 0.00 36.38 34.40 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 0.50 0.42 0.16 2.92 1.01 -0.60 -1.62 120.40 123.18 1r94 s VAL 64 Ca -0.14 0.00 -0.33 0.00 0.00 0.00 0.00 61.98 61.51 1r94 s VAL 64 Cb -0.17 -0.51 -0.16 0.00 0.00 0.00 0.00 36.38 35.54 1r94 s VAL 64 CO 0.05 0.23 1.19 -0.67 0.00 0.00 0.00 175.10 175.90 1r94 n ASP 65 N 4.50 1.40 -0.20 3.32 -0.08 -1.26 -0.57 116.55 123.66 1r94 n ASP 65 Ca -0.18 1.14 0.03 0.00 -1.51 0.00 0.00 54.79 54.27 1r94 n ASP 65 Cb 0.50 -1.21 0.29 0.00 2.34 0.00 0.00 41.12 43.05 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 3.56 1.02 2.00 0.27 0.00 -1.27 -0.73 103.07 107.93 1r94 h GLY 66 Ca -0.44 -0.35 -0.01 0.00 0.00 0.00 0.00 47.33 46.52 1r94 h GLY 66 CO 0.71 0.31 -0.06 0.50 0.00 0.00 0.00 176.54 178.00 1r94 h LYS 67 N 0.90 0.00 -0.00 4.80 1.57 -1.89 -2.95 116.57 119.00 1r94 h LYS 67 Ca 0.29 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 1r94 h LYS 67 Cb 0.05 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.36 1r94 h LYS 67 CO -0.08 0.06 -0.39 0.43 -0.57 0.00 0.00 179.45 178.90 1r94 n SER 68 N -3.91 0.73 0.25 0.86 7.64 -0.29 -4.28 113.62 114.62 1r94 n SER 68 Ca -0.03 -0.53 0.09 0.00 1.01 0.00 0.00 58.87 59.41 1r94 n SER 68 Cb 0.15 0.20 0.63 0.00 -1.01 0.00 0.00 64.21 64.18 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 0.53 0.00 0.06 -3.43 5.85 -1.42 -2.44 115.31 114.47 1r94 h LEU 69 Ca 0.00 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.72 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 0.13 -0.03 0.06 -0.34 0.00 0.00 178.44 178.25 1r94 h GLN 70 N 0.00 -0.08 0.00 1.25 3.07 -1.80 -2.56 115.11 114.99 1r94 h GLN 70 Ca -0.00 0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1r94 h GLN 70 Cb 0.25 0.02 0.00 0.00 0.08 0.00 0.00 27.48 27.83 1r94 h GLN 70 CO 0.02 -0.02 0.00 1.19 0.09 0.00 0.00 178.83 180.11 1r94 n PHE 71 N -5.11 0.16 -0.02 0.06 3.01 -0.93 -4.07 117.46 110.56 1r94 n PHE 71 Ca -0.08 0.06 -0.00 0.00 1.01 0.00 0.00 57.45 58.44 1r94 n PHE 71 Cb 0.08 -0.60 -0.06 0.00 -0.01 0.00 0.00 39.48 38.89 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 -1.65 0.00 -4.67 4.37 4.77 -1.14 -4.99 117.00 113.70 1r94 n LEU 72 Ca 0.04 0.00 -0.45 0.00 -0.03 0.00 0.00 56.01 55.57 1r94 n LEU 72 Cb 0.22 0.11 -0.03 0.00 -2.33 0.00 0.00 43.42 41.39 1r94 n LEU 72 CO 0.17 0.11 1.04 -0.67 -1.33 0.00 0.00 177.39 176.71 1r94 n ASP 73 N -2.08 2.76 0.00 -1.43 4.64 -0.97 -1.81 116.55 117.66 1r94 n ASP 73 Ca -0.08 1.13 0.00 0.00 -1.38 0.00 0.00 54.79 54.46 1r94 n ASP 73 Cb 0.53 -1.42 0.00 0.00 -1.04 0.00 0.00 41.12 39.19 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 2.36 0.78 3.72 0.27 0.00 -0.99 -5.00 105.19 106.33 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 -2.55 3.67 -0.32 2.61 2.01 -0.75 -4.31 115.64 116.00 1r94 s THR 75 Ca 0.00 1.27 -0.11 0.00 0.31 0.00 0.00 61.69 63.17 1r94 s THR 75 Cb 0.00 -3.82 -0.01 0.00 0.01 0.00 0.00 72.50 68.68 1r94 s THR 75 CO 0.00 0.14 0.18 -1.58 -0.69 0.00 0.00 174.62 172.67 1r94 s GLN 76 N 0.55 3.41 -0.24 4.92 -0.44 -0.54 -1.49 119.66 125.84 1r94 s GLN 76 Ca 0.58 -0.68 -0.28 0.00 -2.50 0.00 0.00 55.36 52.47 1r94 s GLN 76 Cb -0.32 -3.63 0.01 0.00 -1.64 0.00 0.00 33.01 27.42 1r94 s GLN 76 CO 0.32 -0.41 1.01 -1.17 0.50 0.00 0.00 175.29 175.55 1r94 s LEU 77 N 1.65 4.09 0.41 3.68 2.96 -0.15 -1.08 118.68 130.24 1r94 s LEU 77 Ca 0.05 1.32 0.07 0.00 -0.22 0.00 0.00 54.13 55.35 1r94 s LEU 77 Cb -0.17 -3.49 -0.06 0.00 0.50 0.00 0.00 46.19 42.96 1r94 s LEU 77 CO 0.08 -0.66 0.11 -0.62 -1.32 0.00 0.00 176.35 173.94 1r94 s ASP 78 N 1.24 4.19 -0.08 3.68 -1.08 0.98 -1.15 116.67 124.46 1r94 s ASP 78 Ca 0.43 -1.20 -0.03 0.00 -0.52 0.00 0.00 52.55 51.23 1r94 s ASP 78 Cb -0.15 -0.45 0.04 0.00 -1.46 0.00 0.00 42.92 40.90 1r94 s ASP 78 CO 0.07 -0.50 0.06 0.12 0.52 0.00 0.00 175.17 175.43 1r94 s PHE 79 N -2.65 0.23 0.14 -5.34 5.36 -1.26 -0.54 117.98 113.91 1r94 s PHE 79 Ca 0.39 0.03 0.06 0.00 -0.96 0.00 0.00 56.93 56.44 1r94 s PHE 79 Cb 0.06 -0.60 -0.04 0.00 -0.34 0.00 0.00 43.02 42.11 1r94 s PHE 79 CO 0.21 -0.29 -0.13 0.14 -1.46 0.00 0.00 175.22 173.69 1r94 s VAL 80 N 2.12 1.32 -0.22 3.12 -7.23 0.00 -4.66 120.40 114.85 1r94 s VAL 80 Ca 0.04 -1.88 -0.00 0.00 -1.81 0.00 0.00 61.98 58.33 1r94 s VAL 80 Cb -0.13 -1.68 0.02 0.00 0.56 0.00 0.00 36.38 35.15 1r94 s VAL 80 CO -0.05 -0.54 -0.12 -0.75 -0.31 0.00 0.00 175.10 173.33 1r94 s LYS 81 N -3.12 2.93 -0.27 4.82 2.20 -1.26 -0.65 119.74 124.40 1r94 s LYS 81 Ca 0.13 -0.89 -0.00 0.00 -0.36 0.00 0.00 55.97 54.84 1r94 s LYS 81 Cb -0.02 -2.81 0.08 0.00 -1.51 0.00 0.00 37.83 33.57 1r94 s LYS 81 CO 0.03 -0.30 0.04 -1.21 -0.36 0.00 0.00 175.35 173.55 1r94 s GLU 82 N 1.31 1.03 7.27 4.03 2.02 0.16 -4.99 118.70 129.53 1r94 s GLU 82 Ca 0.02 -1.04 0.00 0.00 0.02 0.00 0.00 54.97 53.97 1r94 s GLU 82 Cb -0.15 -2.32 0.00 0.00 0.10 0.00 0.00 34.13 31.76 1r94 s GLU 82 CO -0.08 -0.82 0.00 0.41 0.02 0.00 0.00 175.26 174.79 1r94 n GLY 83 N 4.76 2.67 0.27 -1.39 0.00 -1.26 -1.05 105.19 109.19 1r94 n GLY 83 Ca -0.05 -0.06 0.11 0.00 0.00 0.00 0.00 46.02 46.02 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 1.37 -4.76 0.99 7.99 -1.26 -4.91 117.00 116.42 1r94 n LEU 84 Ca 0.00 -0.48 -0.35 0.00 -0.01 0.00 0.00 56.01 55.16 1r94 n LEU 84 Cb 0.00 -0.06 -0.08 0.00 -0.11 0.00 0.00 43.42 43.17 1r94 n LEU 84 CO 0.00 0.27 -0.26 0.20 -1.51 0.00 0.00 177.39 176.10 1r94 s ASN 85 N -2.65 5.66 -0.02 -1.43 0.01 -0.21 -5.09 114.94 111.20 1r94 s ASN 85 Ca 0.17 0.25 -0.00 0.00 -0.71 0.00 0.00 52.86 52.56 1r94 s ASN 85 Cb 0.18 -1.68 0.03 0.00 0.41 0.00 0.00 41.25 40.19 1r94 s ASN 85 CO 0.64 0.37 0.04 -0.70 -1.51 0.00 0.00 177.10 175.93 1r94 s GLU 86 N -1.05 -0.03 0.00 -0.60 2.12 -1.26 0.37 118.70 118.24 1r94 s GLU 86 Ca 0.15 0.23 0.00 0.00 0.36 0.00 0.00 54.97 55.71 1r94 s GLU 86 Cb -0.12 -0.31 0.00 0.00 0.26 0.00 0.00 34.13 33.96 1r94 s GLU 86 CO 0.04 -0.20 0.00 0.41 -0.54 0.00 0.00 175.26 174.97 1r94 n GLY 87 N 4.42 -0.41 3.78 -1.50 0.00 0.18 -4.98 105.19 106.69 1r94 n GLY 87 Ca -0.23 -0.96 -0.36 0.00 0.00 0.00 0.00 46.02 44.47 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 3.18 -0.04 1.61 0.40 -1.26 -0.82 117.98 119.04 1r94 s PHE 88 Ca 0.00 1.62 0.00 0.00 -0.60 0.00 0.00 56.93 57.95 1r94 s PHE 88 Cb 0.00 -3.17 0.03 0.00 0.51 0.00 0.00 43.02 40.39 1r94 s PHE 88 CO 0.00 -0.80 -0.01 0.21 0.70 0.00 0.00 175.22 175.32 1r94 s LYS 89 N -2.59 0.51 -0.19 0.44 2.20 0.29 -4.88 119.74 115.51 1r94 s LYS 89 Ca 0.60 0.05 -0.12 0.00 -0.36 0.00 0.00 55.97 56.13 1r94 s LYS 89 Cb -0.23 -0.71 -0.05 0.00 -1.51 0.00 0.00 37.83 35.34 1r94 s LYS 89 CO 0.28 -0.17 0.22 -0.06 -0.36 0.00 0.00 175.35 175.26 1r94 s PHE 90 N 1.28 3.40 0.21 4.03 0.40 -1.26 -0.01 117.98 126.03 1r94 s PHE 90 Ca -0.06 0.43 0.10 0.00 -0.60 0.00 0.00 56.93 56.80 1r94 s PHE 90 Cb -0.13 -2.28 -0.05 0.00 0.51 0.00 0.00 43.02 41.07 1r94 s PHE 90 CO -0.02 0.19 -0.20 0.99 0.70 0.00 0.00 175.22 176.89 1r94 s THR 91 N 0.64 2.15 -0.18 0.64 2.01 -0.24 -4.98 115.64 115.68 1r94 s THR 91 Ca 0.12 -2.13 -0.09 0.00 0.31 0.00 0.00 61.69 59.90 1r94 s THR 91 Cb -0.13 -2.08 0.06 0.00 0.01 0.00 0.00 72.50 70.37 1r94 s THR 91 CO 0.02 -0.32 0.43 0.21 -0.69 0.00 0.00 174.62 174.27 1r94 s ASN 92 N -2.99 -0.53 0.16 3.53 3.84 -1.26 -1.46 114.94 116.22 1r94 s ASN 92 Ca 0.22 0.93 -0.17 0.00 0.21 0.00 0.00 52.86 54.05 1r94 s ASN 92 Cb -0.05 0.83 0.07 0.00 -0.55 0.00 0.00 41.25 41.55 1r94 s ASN 92 CO 0.10 -0.20 1.68 -0.65 -2.79 0.00 0.00 177.10 175.24 1r94 h PRO 93 N 7.17 0.01 -0.95 0.43 0.11 -1.98 -2.86 132.00 133.93 1r94 h PRO 93 Ca -0.35 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.76 1r94 h PRO 93 Cb 1.18 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1r94 h PRO 93 CO 0.28 0.01 0.00 0.09 -0.21 0.00 0.00 178.00 178.17 1r94 n ASN 94 N -5.27 1.16 -4.01 -2.05 5.03 -1.26 -4.70 115.26 104.16 1r94 n ASN 94 Ca 0.01 -1.86 -0.19 0.00 0.87 0.00 0.00 54.58 53.41 1r94 n ASN 94 Cb 0.20 -0.47 -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 -0.87 0.70 0.33 2.41 1.01 -1.08 -5.17 120.40 117.73 1r94 s VAL 95 Ca 0.00 -0.36 0.09 0.00 0.00 0.00 0.00 61.98 61.71 1r94 s VAL 95 Cb 0.00 -0.60 -0.05 0.00 0.00 0.00 0.00 36.38 35.73 1r94 s VAL 95 CO 0.00 0.20 0.04 -1.59 0.00 0.00 0.00 175.10 173.75 1r94 s LYS 96 N -0.11 2.16 0.00 2.72 -2.85 -1.26 -4.77 119.74 115.63 1r94 s LYS 96 Ca 0.02 -1.66 0.27 0.00 -1.00 0.00 0.00 55.97 53.59 1r94 s LYS 96 Cb -0.05 -2.01 0.73 0.00 -2.06 0.00 0.00 37.83 34.45 1r94 s LYS 96 CO -0.00 0.16 1.57 -0.25 0.10 0.00 0.00 175.35 176.93