#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu s SER 2 N 0.00 6.18 -0.22 6.43 0.15 -1.26 -5.03 113.70 119.96 2kpu s SER 2 Ca 0.00 -1.35 -0.29 0.00 0.70 0.00 0.00 55.95 55.01 2kpu s SER 2 Cb 0.00 -2.25 0.00 0.00 -1.71 0.00 0.00 66.02 62.06 2kpu s SER 2 CO 0.00 -0.87 1.15 -1.58 1.20 0.00 0.00 173.24 173.14 2kpu s GLN 3 N 2.14 4.21 0.15 5.44 0.74 -1.26 -5.00 119.66 126.09 2kpu s GLN 3 Ca 0.08 1.45 -0.30 0.00 0.05 0.00 0.00 55.36 56.65 2kpu s GLN 3 Cb -0.24 -3.72 -0.07 0.00 1.10 0.00 0.00 33.01 30.08 2kpu s GLN 3 CO 0.07 -0.72 1.00 0.99 -0.55 0.00 0.00 175.29 176.08 2kpu s THR 4 N 3.45 4.22 -0.08 -0.34 2.01 -1.26 -5.03 115.64 118.61 2kpu s THR 4 Ca 0.49 1.92 -0.24 0.00 0.31 0.00 0.00 61.69 64.17 2kpu s THR 4 Cb -0.18 -4.23 -0.03 0.00 0.01 0.00 0.00 72.50 68.07 2kpu s THR 4 CO 0.12 0.33 0.74 -0.76 -0.69 0.00 0.00 174.62 174.36 2kpu s LEU 5 N -0.32 4.30 0.38 4.42 1.43 -1.26 -4.94 118.68 122.69 2kpu s LEU 5 Ca 0.47 1.22 0.28 0.00 -1.03 0.00 0.00 54.13 55.07 2kpu s LEU 5 Cb -0.26 -3.14 1.26 0.00 0.03 0.00 0.00 46.19 44.08 2kpu s LEU 5 CO 0.32 -0.17 1.84 0.44 0.23 0.00 0.00 176.35 179.01 2kpu h ASP 6 N 6.86 0.00 0.30 2.29 3.32 -2.03 -1.19 116.42 125.96 2kpu h ASP 6 Ca -0.39 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.66 2kpu h ASP 6 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 2kpu h ASP 6 CO 0.76 0.00 -0.29 0.54 -1.72 0.00 0.00 179.24 178.53 2kpu n ARG 7 N -2.54 0.68 -3.84 3.56 1.74 -1.26 -4.57 116.66 110.42 2kpu n ARG 7 Ca 0.01 -0.39 -0.29 0.00 -0.77 0.00 0.00 57.85 56.41 2kpu n ARG 7 Cb 0.20 -1.49 -0.13 0.00 -1.02 0.00 0.00 32.46 30.01 2kpu n ARG 7 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kpu s ASP 8 N -2.59 4.11 -0.45 0.55 1.01 -0.45 -4.64 116.67 114.21 2kpu s ASP 8 Ca 0.22 -3.16 -0.26 0.00 0.71 0.00 0.00 52.55 50.06 2kpu s ASP 8 Cb 0.19 -1.41 -0.06 0.00 1.01 0.00 0.00 42.92 42.65 2kpu s ASP 8 CO 0.55 -0.19 2.34 -2.84 0.21 0.00 0.00 175.17 175.23 2kpu s PRO 9 N -0.43 2.31 -0.43 8.23 0.02 -1.25 -4.68 135.00 138.77 2kpu s PRO 9 Ca 0.20 1.46 -0.16 0.00 0.02 0.00 0.00 61.00 62.52 2kpu s PRO 9 Cb -0.18 -4.53 0.03 0.00 0.02 0.00 0.00 34.50 29.84 2kpu s PRO 9 CO -0.06 -3.04 0.40 0.99 -0.33 0.00 0.00 177.00 174.95 2kpu s THR 10 N 11.34 5.16 0.01 0.99 2.01 -1.26 -1.48 115.64 132.40 2kpu s THR 10 Ca 0.96 -0.57 0.00 0.00 0.31 0.00 0.00 61.69 62.39 2kpu s THR 10 Cb -0.19 -4.03 -0.04 0.00 0.01 0.00 0.00 72.50 68.25 2kpu s THR 10 CO 0.27 -0.43 0.07 -0.76 -0.69 0.00 0.00 174.62 173.08 2kpu s LEU 11 N 1.94 3.85 -0.31 4.42 1.43 0.66 -4.95 118.68 125.72 2kpu s LEU 11 Ca 0.09 0.11 0.03 0.00 -1.03 0.00 0.00 54.13 53.33 2kpu s LEU 11 Cb -0.19 -2.28 0.09 0.00 0.03 0.00 0.00 46.19 43.84 2kpu s LEU 11 CO 0.11 0.26 0.03 -0.89 0.23 0.00 0.00 176.35 176.09 2kpu s THR 12 N -1.21 1.92 -0.05 5.49 2.01 -1.26 -0.02 115.64 122.52 2kpu s THR 12 Ca 0.23 -1.95 -0.11 0.00 0.31 0.00 0.00 61.69 60.17 2kpu s THR 12 Cb -0.12 -2.35 -0.05 0.00 0.01 0.00 0.00 72.50 69.99 2kpu s THR 12 CO 0.15 -0.48 0.29 -0.76 -0.69 0.00 0.00 174.62 173.13 2kpu s LEU 13 N 1.11 4.44 0.20 4.42 1.43 0.32 -4.83 118.68 125.77 2kpu s LEU 13 Ca 0.06 0.75 -0.30 0.00 -1.03 0.00 0.00 54.13 53.62 2kpu s LEU 13 Cb -0.19 -2.37 -0.08 0.00 0.03 0.00 0.00 46.19 43.58 2kpu s LEU 13 CO -0.10 0.36 1.17 -0.44 0.23 0.00 0.00 176.35 177.57 2kpu s SER 14 N -1.07 7.13 -0.25 2.29 0.01 -1.26 0.30 113.70 120.85 2kpu s SER 14 Ca 0.20 2.23 -0.24 0.00 1.31 0.00 0.00 55.95 59.45 2kpu s SER 14 Cb -0.15 -2.61 -0.01 0.00 0.21 0.00 0.00 66.02 63.47 2kpu s SER 14 CO 0.09 -0.32 0.79 -0.22 0.41 0.00 0.00 173.24 174.00 2kpu s LEU 15 N -0.46 4.08 0.20 2.44 2.96 -0.49 -2.07 118.68 125.33 2kpu s LEU 15 Ca 0.51 0.93 0.08 0.00 -0.22 0.00 0.00 54.13 55.44 2kpu s LEU 15 Cb -0.32 -3.12 -0.04 0.00 0.50 0.00 0.00 46.19 43.20 2kpu s LEU 15 CO 0.37 -0.51 -0.04 0.27 -1.32 0.00 0.00 176.35 175.13 2kpu s ILE 16 N 2.81 3.47 -0.36 6.68 -4.36 0.11 -4.67 121.20 124.88 2kpu s ILE 16 Ca 0.33 -1.61 -0.23 0.00 -0.26 0.00 0.00 60.65 58.89 2kpu s ILE 16 Cb -0.15 -2.76 0.01 0.00 1.25 0.00 0.00 42.46 40.81 2kpu s ILE 16 CO 0.08 -0.16 0.76 0.00 0.24 0.00 0.00 174.94 175.86 2kpu s ALA 17 N -1.84 3.44 0.02 2.27 0.00 -1.26 -1.28 121.76 123.11 2kpu s ALA 17 Ca 0.27 -0.66 0.07 0.00 0.00 0.00 0.00 51.96 51.64 2kpu s ALA 17 Cb -0.08 -3.33 -0.03 0.00 0.00 0.00 0.00 23.12 19.68 2kpu s ALA 17 CO 0.18 -1.43 -0.21 0.21 0.00 0.00 0.00 175.76 174.51 2kpu s LYS 18 N 3.02 2.08 -1.86 0.00 2.20 -0.90 -4.58 119.74 119.70 2kpu s LYS 18 Ca 0.30 -0.96 0.00 0.00 -0.36 0.00 0.00 55.97 54.96 2kpu s LYS 18 Cb -0.13 -2.14 0.00 0.00 -1.51 0.00 0.00 37.83 34.04 2kpu s LYS 18 CO 0.16 0.55 0.00 -1.71 -0.36 0.00 0.00 175.35 173.99 2kpu n ASN 19 N 1.87 -5.60 -4.62 1.43 5.15 -1.26 -2.50 115.26 109.73 2kpu n ASN 19 Ca -0.16 0.17 -0.42 0.00 -0.60 0.00 0.00 54.58 53.57 2kpu n ASN 19 Cb 0.52 -4.71 -0.05 0.00 -0.53 0.00 0.00 39.78 35.02 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 2kpu s THR 20 N -2.90 4.77 0.84 -0.44 2.01 -1.26 -4.21 115.64 114.45 2kpu s THR 20 Ca 0.00 1.27 -0.11 0.00 0.31 0.00 0.00 61.69 63.16 2kpu s THR 20 Cb 0.00 -4.17 0.10 0.00 0.01 0.00 0.00 72.50 68.44 2kpu s THR 20 CO 0.00 -0.25 1.09 -2.84 -0.69 0.00 0.00 174.62 171.93 2kpu s PRO 21 N 3.00 1.67 0.00 4.92 0.02 -1.26 -4.94 135.00 138.41 2kpu s PRO 21 Ca 0.34 1.00 0.27 0.00 0.02 0.00 0.00 61.00 62.63 2kpu s PRO 21 Cb -0.14 -1.84 1.22 0.00 0.02 0.00 0.00 34.50 33.76 2kpu s PRO 21 CO 0.12 -2.00 1.89 0.00 -0.33 0.00 0.00 177.00 176.68 2kpu n ALA 22 N -3.75 2.27 1.07 -1.55 0.00 -1.26 -2.86 120.51 114.43 2kpu n ALA 22 Ca 0.08 -0.10 0.11 0.00 0.00 0.00 0.00 53.44 53.53 2kpu n ALA 22 Cb 0.54 -1.44 0.34 0.00 0.00 0.00 0.00 19.45 18.90 2kpu n ALA 22 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2kpu n ASN 23 N -1.43 2.08 -4.13 0.00 0.23 -1.26 -4.80 115.26 105.94 2kpu n ASN 23 Ca 0.09 -1.76 -0.24 0.00 -0.53 0.00 0.00 54.58 52.14 2kpu n ASN 23 Cb 0.28 -0.12 -0.15 0.00 -2.08 0.00 0.00 39.78 37.72 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 2kpu s SER 24 N -1.63 1.85 -0.07 0.53 1.04 -1.14 0.15 113.70 114.44 2kpu s SER 24 Ca 0.34 -0.29 0.03 0.00 0.48 0.00 0.00 55.95 56.51 2kpu s SER 24 Cb 0.19 -0.23 0.01 0.00 0.10 0.00 0.00 66.02 66.09 2kpu s SER 24 CO 0.28 0.19 -0.14 -0.32 0.98 0.00 0.00 173.24 174.23 2kpu s MET 25 N -0.34 1.95 -0.73 4.02 1.75 0.73 -4.82 119.30 121.86 2kpu s MET 25 Ca 0.05 -0.50 -0.22 0.00 -1.25 0.00 0.00 55.69 53.78 2kpu s MET 25 Cb -0.06 -1.57 0.08 0.00 2.84 0.00 0.00 34.83 36.12 2kpu s MET 25 CO -0.00 0.05 1.01 0.42 -0.65 0.00 0.00 175.02 175.85 2kpu s ILE 26 N 0.61 4.40 0.38 10.11 1.01 -1.26 0.18 121.20 136.63 2kpu s ILE 26 Ca -0.15 -0.65 0.08 0.00 0.00 0.00 0.00 60.65 59.92 2kpu s ILE 26 Cb -0.16 -4.72 0.19 0.00 0.01 0.00 0.00 42.46 37.78 2kpu s ILE 26 CO 0.05 -1.48 1.95 0.24 0.00 0.00 0.00 174.94 175.69 2kpu h MET 27 N 9.41 0.40 -6.32 2.79 2.86 -1.46 -3.37 114.93 119.24 2kpu h MET 27 Ca -0.17 -0.07 -0.54 0.00 -2.06 0.00 0.00 59.70 56.86 2kpu h MET 27 Cb 1.06 -0.07 -0.05 0.00 0.06 0.00 0.00 31.60 32.60 2kpu h MET 27 CO 1.17 0.41 1.16 0.99 1.06 0.00 0.00 176.91 181.70 2kpu s THR 28 N -5.02 3.69 -0.00 2.22 2.01 -1.25 -4.95 115.64 112.33 2kpu s THR 28 Ca -0.07 0.57 -0.30 0.00 0.31 0.00 0.00 61.69 62.21 2kpu s THR 28 Cb 0.16 -4.29 -0.07 0.00 0.01 0.00 0.00 72.50 68.31 2kpu s THR 28 CO 0.74 -1.06 1.76 -0.54 -0.69 0.00 0.00 174.62 174.82 2kpu s LYS 29 N 5.76 4.17 0.07 4.92 1.02 -1.26 -4.87 119.74 129.55 2kpu s LYS 29 Ca 0.57 2.36 -0.31 0.00 0.02 0.00 0.00 55.97 58.61 2kpu s LYS 29 Cb -0.12 -3.97 -0.10 0.00 -0.52 0.00 0.00 37.83 33.12 2kpu s LYS 29 CO 0.25 -0.86 1.89 1.28 -0.92 0.00 0.00 175.35 176.99 2kpu n LEU 30 N 6.96 4.02 0.00 3.17 4.77 -1.26 -5.00 117.00 129.66 2kpu n LEU 30 Ca 0.18 0.95 0.00 0.00 -0.03 0.00 0.00 56.01 57.11 2kpu n LEU 30 Cb 0.42 -1.52 0.00 0.00 -2.33 0.00 0.00 43.42 39.99 2kpu n LEU 30 CO 0.64 0.15 0.00 -0.81 -1.33 0.00 0.00 177.39 176.05 2kpu n PRO 31 N 6.47 2.40 -4.39 3.23 -0.04 -1.26 -4.76 135.00 136.64 2kpu n PRO 31 Ca 0.19 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.37 2kpu n PRO 31 Cb 0.38 0.00 -0.13 0.00 -0.04 0.00 0.00 33.50 33.71 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -1.00 3.30 -0.11 3.54 0.01 -1.26 -1.40 113.70 116.78 2kpu s SER 32 Ca 0.00 -0.76 -0.05 0.00 1.31 0.00 0.00 55.95 56.45 2kpu s SER 32 Cb 0.00 -0.22 -0.04 0.00 0.21 0.00 0.00 66.02 65.97 2kpu s SER 32 CO 0.00 0.17 0.07 0.54 0.41 0.00 0.00 173.24 174.43 2kpu s VAL 33 N -1.14 4.90 -0.28 3.43 0.11 0.15 -4.75 120.40 122.82 2kpu s VAL 33 Ca 0.15 -0.02 -0.12 0.00 -2.93 0.00 0.00 61.98 59.05 2kpu s VAL 33 Cb -0.10 -3.12 -0.04 0.00 -1.53 0.00 0.00 36.38 31.59 2kpu s VAL 33 CO 0.06 0.59 0.26 -0.13 -3.33 0.00 0.00 175.10 172.56 2kpu s ARG 34 N -0.79 3.97 -0.10 1.54 0.52 0.13 -0.52 118.95 123.69 2kpu s ARG 34 Ca 0.13 -0.19 0.01 0.00 -0.52 0.00 0.00 55.73 55.15 2kpu s ARG 34 Cb -0.12 -3.66 0.02 0.00 0.52 0.00 0.00 34.95 31.71 2kpu s ARG 34 CO 0.03 -0.22 -0.10 0.14 0.02 0.00 0.00 175.30 175.16 2kpu s VAL 35 N 1.88 1.14 -0.06 3.52 -7.23 0.97 -1.04 120.40 119.57 2kpu s VAL 35 Ca 0.10 -0.40 -0.12 0.00 -1.81 0.00 0.00 61.98 59.75 2kpu s VAL 35 Cb -0.16 -1.10 -0.05 0.00 0.56 0.00 0.00 36.38 35.63 2kpu s VAL 35 CO 0.11 0.38 0.31 -0.75 -0.31 0.00 0.00 175.10 174.83 2kpu s LYS 36 N 1.29 3.80 0.15 4.82 2.20 -1.16 -0.24 119.74 130.59 2kpu s LYS 36 Ca -0.02 0.20 0.07 0.00 -0.36 0.00 0.00 55.97 55.86 2kpu s LYS 36 Cb -0.14 -3.23 -0.04 0.00 -1.51 0.00 0.00 37.83 32.91 2kpu s LYS 36 CO -0.04 0.67 -0.17 0.95 -0.36 0.00 0.00 175.35 176.40 2kpu s THR 37 N -0.88 1.63 -0.25 3.43 -4.23 -0.55 0.05 115.64 114.85 2kpu s THR 37 Ca 0.20 -1.86 -0.07 0.00 -1.18 0.00 0.00 61.69 58.78 2kpu s THR 37 Cb -0.15 -1.74 -0.03 0.00 1.34 0.00 0.00 72.50 71.92 2kpu s THR 37 CO 0.09 -0.36 0.07 -1.61 -0.54 0.00 0.00 174.62 172.27 2kpu s GLU 38 N -2.79 3.68 0.00 3.99 2.02 0.18 -3.92 118.70 121.87 2kpu s GLU 38 Ca 0.13 -0.46 0.00 0.00 0.02 0.00 0.00 54.97 54.66 2kpu s GLU 38 Cb -0.05 -3.33 0.00 0.00 0.10 0.00 0.00 34.13 30.85 2kpu s GLU 38 CO 0.05 -0.16 0.00 0.41 0.02 0.00 0.00 175.26 175.58 2kpu n GLY 39 N 4.85 0.32 2.67 -1.39 0.00 -1.26 -2.14 105.19 108.23 2kpu n GLY 39 Ca -0.16 -1.74 -0.29 0.00 0.00 0.00 0.00 46.02 43.82 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -2.11 1.15 -0.18 1.61 2.02 -1.26 -4.60 117.35 113.99 2kpu s TYR 40 Ca 0.00 -1.35 -0.29 0.00 -0.37 0.00 0.00 57.07 55.07 2kpu s TYR 40 Cb 0.00 -1.36 -0.05 0.00 -0.40 0.00 0.00 41.96 40.15 2kpu s TYR 40 CO 0.00 -0.83 2.08 0.54 -1.57 0.00 0.00 175.55 175.77 2kpu s ASN 41 N 1.81 5.76 -0.02 2.29 6.03 -1.26 -4.90 114.94 124.65 2kpu s ASN 41 Ca 0.08 1.96 -0.13 0.00 -1.03 0.00 0.00 52.86 53.73 2kpu s ASN 41 Cb -0.17 -2.52 -0.07 0.00 -3.03 0.00 0.00 41.25 35.46 2kpu s ASN 41 CO -0.27 -1.71 0.65 -0.65 -2.03 0.00 0.00 177.10 173.09 2kpu h PRO 42 N 13.64 -0.47 -1.92 3.55 0.11 -2.00 -3.42 132.00 141.48 2kpu h PRO 42 Ca -0.41 0.03 -0.46 0.00 0.11 0.00 0.00 66.00 65.26 2kpu h PRO 42 Cb 1.22 0.11 -0.32 0.00 0.11 0.00 0.00 31.00 32.12 2kpu h PRO 42 CO 0.97 -0.31 -0.85 0.45 -0.21 0.00 0.00 178.00 178.05 2kpu n SER 43 N -4.54 -1.29 -4.19 -2.05 2.88 -1.26 -5.12 113.62 98.06 2kpu n SER 43 Ca -0.06 -2.56 -0.30 0.00 -1.33 0.00 0.00 58.87 54.62 2kpu n SER 43 Cb 0.19 0.10 -0.17 0.00 -0.75 0.00 0.00 64.21 63.59 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2kpu s ILE 44 N 0.21 1.86 -0.53 2.46 1.01 -1.26 -5.09 121.20 119.86 2kpu s ILE 44 Ca 0.32 -0.91 -0.19 0.00 0.00 0.00 0.00 60.65 59.87 2kpu s ILE 44 Cb 0.04 -1.62 0.07 0.00 0.01 0.00 0.00 42.46 40.97 2kpu s ILE 44 CO -0.16 0.52 0.64 0.21 0.00 0.00 0.00 174.94 176.15 2kpu s ASN 45 N 0.34 6.21 0.57 3.58 2.47 -1.26 -4.89 114.94 121.96 2kpu s ASN 45 Ca -0.16 -1.08 0.31 0.00 0.42 0.00 0.00 52.86 52.36 2kpu s ASN 45 Cb -0.17 -2.29 1.72 0.00 -1.45 0.00 0.00 41.25 39.06 2kpu s ASN 45 CO 0.07 -0.95 2.17 0.58 -3.72 0.00 0.00 177.10 175.26 2kpu h VAL 46 N 5.88 0.43 0.00 -5.21 2.07 -1.99 0.11 116.25 117.54 2kpu h VAL 46 Ca -0.28 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 66.95 2kpu h VAL 46 Cb 1.09 1.19 -0.00 0.00 -1.52 0.00 0.00 31.29 32.06 2kpu h VAL 46 CO 1.00 0.06 -0.02 -1.13 0.02 0.00 0.00 177.57 177.49 2kpu h ASN 47 N 0.00 0.00 0.00 0.57 -1.24 -1.98 -2.30 115.58 110.64 2kpu h ASN 47 Ca -0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 2kpu h ASN 47 Cb 0.19 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.24 2kpu h ASN 47 CO 0.01 0.02 -0.85 -0.62 -1.29 0.00 0.00 177.43 174.70 2kpu n GLU 48 N -3.17 1.69 -2.75 6.67 1.02 -0.02 -4.89 120.64 119.18 2kpu n GLU 48 Ca -0.01 -0.02 -0.42 0.00 -0.02 0.00 0.00 57.16 56.70 2kpu n GLU 48 Cb 0.22 -1.25 -0.03 0.00 -0.02 0.00 0.00 31.44 30.36 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2kpu s LEU 49 N -2.90 4.33 0.28 -4.62 1.43 -0.87 -5.05 118.68 111.29 2kpu s LEU 49 Ca 0.05 1.56 0.02 0.00 -1.03 0.00 0.00 54.13 54.73 2kpu s LEU 49 Cb 0.12 -3.50 -0.04 0.00 0.03 0.00 0.00 46.19 42.80 2kpu s LEU 49 CO 0.64 -0.29 0.15 -0.36 0.23 0.00 0.00 176.35 176.72 2kpu s PHE 50 N 1.26 1.52 -0.00 0.29 0.08 -1.26 -4.56 117.98 115.31 2kpu s PHE 50 Ca 0.49 -1.37 0.04 0.00 0.12 0.00 0.00 56.93 56.21 2kpu s PHE 50 Cb -0.20 -0.80 -0.01 0.00 -0.57 0.00 0.00 43.02 41.44 2kpu s PHE 50 CO 0.24 -0.54 -0.11 0.00 -0.10 0.00 0.00 175.22 174.71 2kpu s ALA 51 N -3.72 0.94 0.14 5.36 0.00 -0.88 -2.07 121.76 121.53 2kpu s ALA 51 Ca 0.37 -0.52 0.06 0.00 0.00 0.00 0.00 51.96 51.87 2kpu s ALA 51 Cb 0.06 -0.22 -0.04 0.00 0.00 0.00 0.00 23.12 22.91 2kpu s ALA 51 CO 0.17 0.22 -0.14 1.52 0.00 0.00 0.00 175.76 177.53 2kpu s TYR 52 N -0.35 1.45 -0.24 0.00 1.13 0.11 0.04 117.35 119.50 2kpu s TYR 52 Ca 0.04 -0.59 -0.04 0.00 -1.41 0.00 0.00 57.07 55.06 2kpu s TYR 52 Cb -0.05 -0.73 0.00 0.00 -1.10 0.00 0.00 41.96 40.08 2kpu s TYR 52 CO -0.00 0.18 -0.03 0.14 -2.51 0.00 0.00 175.55 173.33 2kpu s VAL 53 N -2.53 3.34 -0.55 -3.49 -7.23 -0.40 -0.77 120.40 108.77 2kpu s VAL 53 Ca 0.13 -0.64 -0.25 0.00 -1.81 0.00 0.00 61.98 59.41 2kpu s VAL 53 Cb -0.03 -2.59 0.04 0.00 0.56 0.00 0.00 36.38 34.36 2kpu s VAL 53 CO 0.03 0.32 1.00 -0.62 -0.31 0.00 0.00 175.10 175.52 2kpu s ASP 54 N 1.45 6.38 -0.58 4.85 2.15 -1.26 -2.13 116.67 127.54 2kpu s ASP 54 Ca 0.04 -0.20 -0.02 0.00 0.43 0.00 0.00 52.55 52.80 2kpu s ASP 54 Cb -0.15 -2.46 0.26 0.00 -0.30 0.00 0.00 42.92 40.27 2kpu s ASP 54 CO -0.03 -1.27 2.24 0.18 -0.17 0.00 0.00 175.17 176.13 2kpu n LEU 55 N 7.65 7.05 -0.21 -1.34 4.77 -1.04 -4.54 117.00 129.34 2kpu n LEU 55 Ca 0.04 -4.14 -0.03 0.00 -0.03 0.00 0.00 56.01 51.84 2kpu n LEU 55 Cb 0.48 -1.09 0.07 0.00 -2.33 0.00 0.00 43.42 40.55 2kpu n LEU 55 CO 0.65 1.56 1.07 0.77 -1.33 0.00 0.00 177.39 180.12 2kpu h SER 56 N 2.41 0.51 -2.70 -1.43 4.64 -1.85 -2.75 113.55 112.38 2kpu h SER 56 Ca 0.47 0.02 -0.80 0.00 -0.47 0.00 0.00 61.79 61.01 2kpu h SER 56 Cb 0.61 -0.08 -0.28 0.00 -0.31 0.00 0.00 62.40 62.34 2kpu h SER 56 CO 1.17 0.34 0.80 0.61 -0.87 0.00 0.00 176.83 178.88 2kpu n GLY 57 N -1.27 5.44 3.56 -0.77 0.00 -1.26 -4.99 105.19 105.89 2kpu n GLY 57 Ca 0.06 -2.65 -0.39 0.00 0.00 0.00 0.00 46.02 43.05 2kpu n GLY 57 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kpu s SER 58 N -1.73 5.28 -0.14 1.61 1.04 -1.04 -4.96 113.70 113.75 2kpu s SER 58 Ca 0.34 0.50 -0.02 0.00 0.48 0.00 0.00 55.95 57.25 2kpu s SER 58 Cb 0.09 -2.53 -0.02 0.00 0.10 0.00 0.00 66.02 63.67 2kpu s SER 58 CO 0.04 -2.34 -0.08 -1.61 0.98 0.00 0.00 173.24 170.23 2kpu s GLU 59 N 6.98 3.53 0.32 4.02 2.02 -1.26 -5.05 118.70 129.26 2kpu s GLU 59 Ca 0.71 -0.60 -0.29 0.00 0.02 0.00 0.00 54.97 54.81 2kpu s GLU 59 Cb -0.14 -2.78 -0.10 0.00 0.10 0.00 0.00 34.13 31.21 2kpu s GLU 59 CO 0.23 0.23 1.37 -1.25 0.02 0.00 0.00 175.26 175.85 2kpu s PRO 60 N 0.35 4.29 0.00 0.39 0.04 -1.26 -4.57 135.00 134.25 2kpu s PRO 60 Ca -0.08 2.30 0.00 0.00 0.04 0.00 0.00 61.00 63.26 2kpu s PRO 60 Cb -0.15 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.33 2kpu s PRO 60 CO 0.04 -0.30 0.00 0.41 0.04 0.00 0.00 177.00 177.20 2kpu n GLY 61 N 1.03 0.96 3.55 0.56 0.00 0.16 -4.91 105.19 106.54 2kpu n GLY 61 Ca 0.02 -2.22 -0.40 0.00 0.00 0.00 0.00 46.02 43.42 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -1.18 2.99 -0.00 1.61 2.02 -1.26 -1.31 118.70 121.57 2kpu s GLU 62 Ca 0.00 0.01 0.08 0.00 0.02 0.00 0.00 54.97 55.09 2kpu s GLU 62 Cb 0.00 -4.35 -0.02 0.00 0.10 0.00 0.00 34.13 29.86 2kpu s GLU 62 CO 0.00 -2.40 -0.26 -1.01 0.02 0.00 0.00 175.26 171.61 2kpu s HIS 63 N 7.04 2.33 0.02 1.61 3.76 -0.37 -4.91 115.29 124.76 2kpu s HIS 63 Ca 0.48 -0.43 -0.25 0.00 -0.15 0.00 0.00 55.06 54.72 2kpu s HIS 63 Cb -0.09 -1.47 -0.05 0.00 1.11 0.00 0.00 32.58 32.08 2kpu s HIS 63 CO 0.15 0.01 0.76 0.16 -0.85 0.00 0.00 174.74 174.97 2kpu s ASP 64 N -0.79 7.17 0.18 1.40 -4.77 -1.26 -0.15 116.67 118.45 2kpu s ASP 64 Ca 0.11 1.40 0.08 0.00 -3.30 0.00 0.00 52.55 50.83 2kpu s ASP 64 Cb -0.10 -2.46 -0.04 0.00 -1.09 0.00 0.00 42.92 39.23 2kpu s ASP 64 CO -0.00 -0.03 -0.16 -0.31 0.70 0.00 0.00 175.17 175.37 2kpu s TYR 65 N 0.19 1.73 -0.09 2.11 2.02 0.11 -4.95 117.35 118.48 2kpu s TYR 65 Ca 0.39 -0.53 -0.25 0.00 -0.37 0.00 0.00 57.07 56.31 2kpu s TYR 65 Cb -0.20 -0.83 -0.03 0.00 -0.40 0.00 0.00 41.96 40.50 2kpu s TYR 65 CO 0.22 0.34 0.79 -2.00 -1.57 0.00 0.00 175.55 173.33 2kpu s GLU 66 N -3.24 4.42 -0.74 -0.62 2.12 -1.26 -1.56 118.70 117.82 2kpu s GLU 66 Ca 0.19 1.02 -0.27 0.00 0.36 0.00 0.00 54.97 56.27 2kpu s GLU 66 Cb -0.03 -3.49 0.02 0.00 0.26 0.00 0.00 34.13 30.89 2kpu s GLU 66 CO 0.07 -0.08 1.39 0.08 -0.54 0.00 0.00 175.26 176.18 2kpu s VAL 67 N 1.25 3.67 -0.28 3.70 1.01 -0.54 -4.38 120.40 124.83 2kpu s VAL 67 Ca 0.40 0.31 -0.22 0.00 0.00 0.00 0.00 61.98 62.47 2kpu s VAL 67 Cb -0.18 -4.76 -0.01 0.00 0.00 0.00 0.00 36.38 31.43 2kpu s VAL 67 CO 0.18 -1.70 0.73 -0.54 0.00 0.00 0.00 175.10 173.77 2kpu s LYS 68 N 5.92 4.03 0.03 2.72 1.02 0.05 -4.92 119.74 128.60 2kpu s LYS 68 Ca 0.41 0.59 -0.10 0.00 0.02 0.00 0.00 55.97 56.90 2kpu s LYS 68 Cb -0.08 -3.69 -0.05 0.00 -0.52 0.00 0.00 37.83 33.48 2kpu s LYS 68 CO 0.14 -0.56 0.35 0.08 -0.92 0.00 0.00 175.35 174.45 2kpu s VAL 69 N 2.75 5.17 -0.26 3.17 1.01 -1.26 0.08 120.40 131.06 2kpu s VAL 69 Ca 0.30 0.42 -0.29 0.00 0.00 0.00 0.00 61.98 62.41 2kpu s VAL 69 Cb -0.15 -3.62 -0.02 0.00 0.00 0.00 0.00 36.38 32.59 2kpu s VAL 69 CO 0.10 0.38 1.60 -0.70 0.00 0.00 0.00 175.10 176.48 2kpu s GLU 70 N -1.67 3.73 0.01 2.72 2.56 -0.88 -4.94 118.70 120.23 2kpu s GLU 70 Ca 0.29 1.54 -0.34 0.00 0.00 0.00 0.00 54.97 56.46 2kpu s GLU 70 Cb -0.14 -4.04 -0.12 0.00 2.00 0.00 0.00 34.13 31.82 2kpu s GLU 70 CO 0.16 -1.38 1.76 -0.35 -0.56 0.00 0.00 175.26 174.90 2kpu n PRO 71 N 7.77 2.19 -3.33 4.30 -0.04 -1.26 -4.82 135.00 139.80 2kpu n PRO 71 Ca 0.19 0.80 -0.39 0.00 -0.04 0.00 0.00 63.50 64.05 2kpu n PRO 71 Cb 0.46 -2.62 -0.08 0.00 -0.04 0.00 0.00 33.50 31.22 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2kpu s ILE 72 N 2.83 5.13 0.27 0.52 1.09 -1.26 -5.04 121.20 124.74 2kpu s ILE 72 Ca 0.87 0.69 -0.30 0.00 -1.10 0.00 0.00 60.65 60.81 2kpu s ILE 72 Cb -0.68 -3.75 -0.11 0.00 -1.06 0.00 0.00 42.46 36.87 2kpu s ILE 72 CO 0.46 0.13 1.49 -2.16 -0.10 0.00 0.00 174.94 174.76 2kpu s PRO 73 N 2.16 4.22 0.00 2.79 0.04 -1.26 -3.27 135.00 139.67 2kpu s PRO 73 Ca 0.17 2.40 0.00 0.00 0.04 0.00 0.00 61.00 63.61 2kpu s PRO 73 Cb -0.16 -3.07 0.00 0.00 0.04 0.00 0.00 34.50 31.31 2kpu s PRO 73 CO 0.10 -0.49 0.00 -1.71 0.04 0.00 0.00 177.00 174.94 2kpu n ASN 74 N 2.17 0.00 -4.75 6.66 5.15 -1.26 -4.93 115.26 118.30 2kpu n ASN 74 Ca 0.07 0.00 -0.40 0.00 -0.60 0.00 0.00 54.58 53.65 2kpu n ASN 74 Cb 0.39 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.59 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kpu s ILE 75 N 0.00 4.59 -0.26 -1.44 -1.09 -1.20 -4.97 121.20 116.82 2kpu s ILE 75 Ca 0.00 1.69 -0.13 0.00 -2.23 0.00 0.00 60.65 59.98 2kpu s ILE 75 Cb 0.00 -4.14 -0.04 0.00 -1.58 0.00 0.00 42.46 36.70 2kpu s ILE 75 CO 0.00 0.41 0.29 -0.75 -1.23 0.00 0.00 174.94 173.66 2kpu s LYS 76 N -0.42 4.01 -0.18 2.79 2.20 -0.91 -4.70 119.74 122.53 2kpu s LYS 76 Ca 0.38 -0.11 -0.19 0.00 -0.36 0.00 0.00 55.97 55.69 2kpu s LYS 76 Cb -0.22 -3.63 -0.03 0.00 -1.51 0.00 0.00 37.83 32.44 2kpu s LYS 76 CO 0.25 -0.18 0.55 -1.50 -0.36 0.00 0.00 175.35 174.11 2kpu s ILE 77 N 1.76 5.09 -0.21 5.43 2.07 -1.26 0.50 121.20 134.60 2kpu s ILE 77 Ca 0.12 1.04 -0.16 0.00 -1.41 0.00 0.00 60.65 60.24 2kpu s ILE 77 Cb -0.15 -3.88 -0.08 0.00 0.13 0.00 0.00 42.46 38.48 2kpu s ILE 77 CO 0.09 0.19 -0.34 0.52 -1.91 0.00 0.00 174.94 173.49 2kpu n VAL 78 N 4.38 1.49 -4.56 4.00 0.31 0.11 -4.95 118.33 119.11 2kpu n VAL 78 Ca -0.04 -0.03 -0.34 0.00 -0.01 0.00 0.00 64.34 63.91 2kpu n VAL 78 Cb 0.50 -2.17 -0.11 0.00 -0.91 0.00 0.00 33.84 31.16 2kpu n VAL 78 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 2kpu s GLU 79 N -2.75 2.85 -0.35 5.55 0.41 -0.97 -4.93 118.70 118.51 2kpu s GLU 79 Ca -0.31 -0.52 0.01 0.00 -0.41 0.00 0.00 54.97 53.74 2kpu s GLU 79 Cb 0.08 -2.65 0.11 0.00 -1.78 0.00 0.00 34.13 29.88 2kpu s GLU 79 CO 0.44 0.65 0.12 0.42 -0.49 0.00 0.00 175.26 176.40 2kpu s ILE 80 N -0.75 1.27 -0.20 -1.63 1.01 -1.26 -3.01 121.20 116.63 2kpu s ILE 80 Ca 0.11 -1.86 0.00 0.00 0.00 0.00 0.00 60.65 58.91 2kpu s ILE 80 Cb -0.11 -1.94 0.05 0.00 0.01 0.00 0.00 42.46 40.47 2kpu s ILE 80 CO 0.02 -0.71 -0.06 -0.44 0.00 0.00 0.00 174.94 173.75 2kpu s SER 81 N 1.18 3.34 0.74 3.58 0.01 -0.21 -3.06 113.70 119.27 2kpu s SER 81 Ca 0.12 -0.92 -0.07 0.00 1.31 0.00 0.00 55.95 56.39 2kpu s SER 81 Cb -0.19 -1.06 0.08 0.00 0.21 0.00 0.00 66.02 65.06 2kpu s SER 81 CO -0.16 -0.20 1.06 -2.16 0.41 0.00 0.00 173.24 172.18 2kpu s PRO 82 N 1.51 1.96 -0.10 12.44 0.05 -1.26 0.20 135.00 149.80 2kpu s PRO 82 Ca -0.02 -0.33 0.05 0.00 0.05 0.00 0.00 61.00 60.74 2kpu s PRO 82 Cb -0.17 -2.14 -0.10 0.00 0.05 0.00 0.00 34.50 32.14 2kpu s PRO 82 CO -0.07 -1.41 -0.03 -2.13 0.05 0.00 0.00 177.00 173.41 2kpu n ARG 83 N -3.03 1.55 -4.01 4.56 0.63 -1.17 -4.87 116.66 110.33 2kpu n ARG 83 Ca 0.09 0.03 -0.30 0.00 -0.92 0.00 0.00 57.85 56.75 2kpu n ARG 83 Cb 0.60 -1.24 -0.16 0.00 0.45 0.00 0.00 32.46 32.11 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 2kpu s VAL 84 N -2.23 1.61 0.03 5.15 1.01 -1.26 -1.47 120.40 123.24 2kpu s VAL 84 Ca -0.09 -0.83 0.03 0.00 0.00 0.00 0.00 61.98 61.08 2kpu s VAL 84 Cb 0.03 -1.60 -0.04 0.00 0.00 0.00 0.00 36.38 34.77 2kpu s VAL 84 CO 0.33 0.31 -0.00 0.68 0.00 0.00 0.00 175.10 176.42 2kpu s VAL 85 N 1.44 4.09 -0.43 2.92 -7.23 -0.60 -4.90 120.40 115.68 2kpu s VAL 85 Ca 0.02 -0.74 -0.16 0.00 -1.81 0.00 0.00 61.98 59.28 2kpu s VAL 85 Cb -0.15 -2.86 0.03 0.00 0.56 0.00 0.00 36.38 33.96 2kpu s VAL 85 CO -0.09 0.29 0.40 -0.89 -0.31 0.00 0.00 175.10 174.50 2kpu s THR 86 N -1.16 5.14 -0.24 5.32 2.01 -1.26 0.06 115.64 125.51 2kpu s THR 86 Ca 0.22 -0.55 -0.09 0.00 0.31 0.00 0.00 61.69 61.57 2kpu s THR 86 Cb -0.12 -4.04 -0.04 0.00 0.01 0.00 0.00 72.50 68.32 2kpu s THR 86 CO 0.13 -0.44 0.12 -0.76 -0.69 0.00 0.00 174.62 172.98 2kpu s LEU 87 N 1.97 3.78 -0.81 4.42 1.43 0.78 -4.89 118.68 125.36 2kpu s LEU 87 Ca 0.09 -0.05 -0.22 0.00 -1.03 0.00 0.00 54.13 52.92 2kpu s LEU 87 Cb -0.19 -2.02 0.08 0.00 0.03 0.00 0.00 46.19 44.09 2kpu s LEU 87 CO 0.11 0.02 1.15 -1.58 0.23 0.00 0.00 176.35 176.28 2kpu s GLN 88 N 1.34 3.34 -0.12 1.70 0.74 -1.26 -1.24 119.66 124.16 2kpu s GLN 88 Ca 0.06 -1.03 -0.20 0.00 0.05 0.00 0.00 55.36 54.25 2kpu s GLN 88 Cb -0.15 -4.61 -0.04 0.00 1.10 0.00 0.00 33.01 29.32 2kpu s GLN 88 CO 0.05 -1.94 0.54 -0.51 -0.55 0.00 0.00 175.29 172.89 2kpu s LEU 89 N 4.16 4.26 -0.26 3.68 1.43 -0.43 -1.04 118.68 130.49 2kpu s LEU 89 Ca 0.31 0.88 -0.09 0.00 -1.03 0.00 0.00 54.13 54.20 2kpu s LEU 89 Cb -0.09 -2.80 -0.04 0.00 0.03 0.00 0.00 46.19 43.29 2kpu s LEU 89 CO 0.02 -0.07 0.13 -0.70 0.23 0.00 0.00 176.35 175.96 2kpu s GLU 90 N 0.91 3.83 -0.37 1.70 2.12 0.13 0.37 118.70 127.38 2kpu s GLU 90 Ca 0.28 -0.39 -0.29 0.00 0.36 0.00 0.00 54.97 54.94 2kpu s GLU 90 Cb -0.16 -3.48 -0.00 0.00 0.26 0.00 0.00 34.13 30.75 2kpu s GLU 90 CO 0.12 -0.15 1.55 -1.58 -0.54 0.00 0.00 175.26 174.66 2kpu s HIS 91 N 1.58 2.20 -0.30 5.30 5.65 -1.26 -0.19 115.29 128.27 2kpu s HIS 91 Ca 0.06 0.65 -0.39 0.00 0.25 0.00 0.00 55.06 55.64 2kpu s HIS 91 Cb -0.15 -4.22 -0.14 0.00 -1.18 0.00 0.00 32.58 26.88 2kpu s HIS 91 CO 0.07 -2.35 1.90 0.72 -0.65 0.00 0.00 174.74 174.43 2kpu n HIS 92 N 9.24 1.91 0.84 3.88 -0.00 0.12 -4.79 115.22 126.42 2kpu n HIS 92 Ca 0.19 0.43 0.10 0.00 -0.00 0.00 0.00 57.72 58.44 2kpu n HIS 92 Cb 0.47 -2.49 0.47 0.00 -0.00 0.00 0.00 29.99 28.44 2kpu n HIS 92 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kpu n HIS 93 N 6.83 0.00 0.86 4.41 8.25 -1.26 -0.37 115.22 133.94 2kpu n HIS 93 Ca 0.32 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.89 2kpu n HIS 93 Cb 0.16 -0.36 0.52 0.00 1.12 0.00 0.00 29.99 31.42 2kpu n HIS 93 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kpu n HIS 94 N -1.36 0.00 -4.45 4.41 -0.00 -1.26 -4.72 115.22 107.84 2kpu n HIS 94 Ca 0.08 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.55 2kpu n HIS 94 Cb 0.18 -0.47 -0.10 0.00 -0.00 0.00 0.00 29.99 29.61 2kpu n HIS 94 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kpu s HIS 95 N -2.93 2.38 -2.64 1.57 3.76 0.50 -5.19 115.29 112.73 2kpu s HIS 95 Ca 0.13 -0.35 0.27 0.00 -0.15 0.00 0.00 55.06 54.96 2kpu s HIS 95 Cb 0.15 -1.12 0.81 0.00 1.11 0.00 0.00 32.58 33.54 2kpu s HIS 95 CO 0.42 0.67 1.61 0.72 -0.85 0.00 0.00 174.74 177.31