#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu n SER 2 N 0.00 0.00 -3.73 4.04 3.41 -1.26 -5.15 113.62 110.93 2kpu n SER 2 Ca 0.00 -0.24 -0.23 0.00 -0.26 0.00 0.00 58.87 58.14 2kpu n SER 2 Cb 0.00 0.00 -0.17 0.00 -0.26 0.00 0.00 64.21 63.78 2kpu n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kpu s GLN 3 N 0.28 0.45 -0.51 4.33 -2.07 -1.26 -5.10 119.66 115.79 2kpu s GLN 3 Ca 0.00 0.06 -0.28 0.00 -1.82 0.00 0.00 55.36 53.32 2kpu s GLN 3 Cb 0.00 -1.13 0.00 0.00 -1.09 0.00 0.00 33.01 30.79 2kpu s GLN 3 CO 0.00 -0.39 1.57 0.99 -1.32 0.00 0.00 175.29 176.14 2kpu s THR 4 N 2.00 3.66 0.24 3.63 2.01 -1.26 -4.96 115.64 120.96 2kpu s THR 4 Ca 0.04 0.58 -0.30 0.00 0.31 0.00 0.00 61.69 62.32 2kpu s THR 4 Cb -0.13 -4.16 -0.10 0.00 0.01 0.00 0.00 72.50 68.12 2kpu s THR 4 CO -0.06 -0.92 1.43 -0.76 -0.69 0.00 0.00 174.62 173.62 2kpu s LEU 5 N 6.70 4.39 0.06 4.42 1.43 -1.26 -4.94 118.68 129.48 2kpu s LEU 5 Ca 0.62 2.62 -0.26 0.00 -1.03 0.00 0.00 54.13 56.08 2kpu s LEU 5 Cb -0.14 -3.62 -0.17 0.00 0.03 0.00 0.00 46.19 42.29 2kpu s LEU 5 CO 0.27 -0.68 1.57 -0.78 0.23 0.00 0.00 176.35 176.96 2kpu h ASP 6 N 5.17 -0.27 -3.86 2.29 3.58 -1.97 -3.45 116.42 117.91 2kpu h ASP 6 Ca -0.46 -0.07 -0.30 0.00 0.42 0.00 0.00 57.03 56.62 2kpu h ASP 6 Cb 1.22 0.07 -0.06 0.00 1.72 0.00 0.00 39.33 42.28 2kpu h ASP 6 CO 0.78 -0.10 -0.23 0.54 -2.88 0.00 0.00 179.24 177.35 2kpu n ARG 7 N -5.18 1.14 -3.67 0.28 1.74 -1.26 -4.62 116.66 105.09 2kpu n ARG 7 Ca -0.09 -1.77 -0.28 0.00 -0.77 0.00 0.00 57.85 54.94 2kpu n ARG 7 Cb 0.19 0.67 0.04 0.00 -1.02 0.00 0.00 32.46 32.33 2kpu n ARG 7 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2kpu n ASP 8 N -1.41 -4.30 -4.63 0.55 9.92 -1.26 -4.80 116.55 110.61 2kpu n ASP 8 Ca -0.07 -0.96 -0.43 0.00 -0.53 0.00 0.00 54.79 52.81 2kpu n ASP 8 Cb 0.31 -3.63 -0.03 0.00 -0.64 0.00 0.00 41.12 37.13 2kpu n ASP 8 CO 0.00 0.00 0.00 -2.16 0.13 0.00 0.00 177.20 175.17 2kpu s PRO 9 N -5.88 3.78 -0.68 -0.24 0.04 -1.21 -4.70 135.00 126.11 2kpu s PRO 9 Ca 0.35 2.00 -0.23 0.00 0.04 0.00 0.00 61.00 63.17 2kpu s PRO 9 Cb -0.11 -4.12 0.07 0.00 0.04 0.00 0.00 34.50 30.37 2kpu s PRO 9 CO 0.84 -1.33 1.00 0.99 0.04 0.00 0.00 177.00 178.54 2kpu s THR 10 N 5.52 4.30 -0.13 1.26 2.01 -1.26 -1.45 115.64 125.89 2kpu s THR 10 Ca 0.81 -0.38 -0.26 0.00 0.31 0.00 0.00 61.69 62.16 2kpu s THR 10 Cb -0.31 -4.71 -0.02 0.00 0.01 0.00 0.00 72.50 67.47 2kpu s THR 10 CO 0.33 -1.49 0.86 -0.76 -0.69 0.00 0.00 174.62 172.87 2kpu s LEU 11 N 4.11 4.22 -0.88 4.42 1.43 0.58 -4.80 118.68 127.77 2kpu s LEU 11 Ca 0.24 1.29 -0.16 0.00 -1.03 0.00 0.00 54.13 54.46 2kpu s LEU 11 Cb -0.15 -3.31 0.18 0.00 0.03 0.00 0.00 46.19 42.94 2kpu s LEU 11 CO 0.09 -0.36 0.94 -0.89 0.23 0.00 0.00 176.35 176.35 2kpu s THR 12 N 1.87 5.22 -0.09 5.49 2.01 -1.25 -1.18 115.64 127.72 2kpu s THR 12 Ca 0.41 -2.09 -0.19 0.00 0.31 0.00 0.00 61.69 60.14 2kpu s THR 12 Cb -0.17 -4.61 -0.04 0.00 0.01 0.00 0.00 72.50 67.68 2kpu s THR 12 CO 0.15 -1.25 0.51 -0.76 -0.69 0.00 0.00 174.62 172.59 2kpu s LEU 13 N 1.28 4.32 0.27 4.42 1.43 0.60 -4.82 118.68 126.18 2kpu s LEU 13 Ca 0.25 0.92 -0.29 0.00 -1.03 0.00 0.00 54.13 53.97 2kpu s LEU 13 Cb -0.08 -2.76 -0.09 0.00 0.03 0.00 0.00 46.19 43.29 2kpu s LEU 13 CO -0.09 0.03 1.10 -0.44 0.23 0.00 0.00 176.35 177.18 2kpu s SER 14 N 0.37 7.27 -0.10 2.29 0.01 -1.26 0.21 113.70 122.49 2kpu s SER 14 Ca 0.28 2.26 -0.25 0.00 1.31 0.00 0.00 55.95 59.55 2kpu s SER 14 Cb -0.16 -2.63 -0.03 0.00 0.21 0.00 0.00 66.02 63.42 2kpu s SER 14 CO 0.12 -0.14 0.80 -0.22 0.41 0.00 0.00 173.24 174.21 2kpu s LEU 15 N -1.39 4.27 0.02 2.44 2.96 -0.88 -1.30 118.68 124.79 2kpu s LEU 15 Ca 0.45 1.25 0.08 0.00 -0.22 0.00 0.00 54.13 55.69 2kpu s LEU 15 Cb -0.32 -3.22 -0.02 0.00 0.50 0.00 0.00 46.19 43.13 2kpu s LEU 15 CO 0.41 -0.25 -0.25 0.27 -1.32 0.00 0.00 176.35 175.20 2kpu s ILE 16 N 1.39 2.03 -0.34 6.68 -4.36 0.56 -4.75 121.20 122.41 2kpu s ILE 16 Ca 0.40 -1.24 -0.29 0.00 -0.26 0.00 0.00 60.65 59.26 2kpu s ILE 16 Cb -0.18 -1.72 -0.00 0.00 1.25 0.00 0.00 42.46 41.81 2kpu s ILE 16 CO 0.17 0.44 1.50 0.00 0.24 0.00 0.00 174.94 177.29 2kpu s ALA 17 N -0.71 3.12 0.00 2.27 0.00 -1.26 -2.50 121.76 122.68 2kpu s ALA 17 Ca 0.10 0.10 0.00 0.00 0.00 0.00 0.00 51.96 52.16 2kpu s ALA 17 Cb -0.10 -3.91 0.00 0.00 0.00 0.00 0.00 23.12 19.12 2kpu s ALA 17 CO 0.01 -2.23 0.02 1.17 0.00 0.00 0.00 175.76 174.73 2kpu n LYS 18 N 7.92 0.00 -3.46 0.00 3.00 -0.95 -4.66 118.16 120.00 2kpu n LYS 18 Ca 0.18 0.09 -0.35 0.00 -0.00 0.00 0.00 58.31 58.22 2kpu n LYS 18 Cb 0.47 -0.61 -0.05 0.00 0.00 0.00 0.00 35.03 34.84 2kpu n LYS 18 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 2kpu n ASN 19 N -0.76 4.56 -4.50 3.14 5.15 -1.26 -4.98 115.26 116.60 2kpu n ASN 19 Ca 0.00 -3.26 -0.42 0.00 -0.60 0.00 0.00 54.58 50.30 2kpu n ASN 19 Cb 0.00 -1.01 -0.10 0.00 -0.53 0.00 0.00 39.78 38.14 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 -1.92 5.26 0.78 -0.44 2.01 -1.26 -1.89 115.64 118.18 2kpu s THR 20 Ca 0.31 -0.37 -0.14 0.00 0.31 0.00 0.00 61.69 61.80 2kpu s THR 20 Cb 0.00 -3.82 0.07 0.00 0.01 0.00 0.00 72.50 68.76 2kpu s THR 20 CO -0.06 -0.15 1.21 -2.84 -0.69 0.00 0.00 174.62 172.09 2kpu s PRO 21 N 1.75 1.83 0.00 4.92 0.02 -1.26 -4.88 135.00 137.38 2kpu s PRO 21 Ca 0.06 1.77 0.16 0.00 0.02 0.00 0.00 61.00 63.01 2kpu s PRO 21 Cb -0.18 -1.80 0.92 0.00 0.02 0.00 0.00 34.50 33.46 2kpu s PRO 21 CO 0.11 -2.07 1.41 0.00 -0.33 0.00 0.00 177.00 176.11 2kpu n ALA 22 N -3.07 2.04 0.77 -1.55 0.00 -1.26 -1.15 120.51 116.29 2kpu n ALA 22 Ca 0.14 -0.09 0.09 0.00 0.00 0.00 0.00 53.44 53.57 2kpu n ALA 22 Cb 0.50 -1.26 0.04 0.00 0.00 0.00 0.00 19.45 18.73 2kpu n ALA 22 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kpu n ASN 23 N -1.09 2.18 -4.37 0.00 3.02 -1.26 -4.63 115.26 109.11 2kpu n ASN 23 Ca 0.11 -1.59 -0.37 0.00 -0.03 0.00 0.00 54.58 52.69 2kpu n ASN 23 Cb 0.08 0.20 -0.12 0.00 -0.61 0.00 0.00 39.78 39.33 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 2kpu s SER 24 N -1.74 5.21 -0.27 6.41 0.01 -0.30 -0.42 113.70 122.60 2kpu s SER 24 Ca 0.18 -0.62 -0.07 0.00 1.31 0.00 0.00 55.95 56.75 2kpu s SER 24 Cb 0.15 -1.91 -0.01 0.00 0.21 0.00 0.00 66.02 64.46 2kpu s SER 24 CO 0.32 -0.18 0.07 -0.32 0.41 0.00 0.00 173.24 173.54 2kpu s MET 25 N 1.53 3.35 -0.57 12.44 1.75 0.90 -4.71 119.30 134.00 2kpu s MET 25 Ca 0.03 -0.68 -0.20 0.00 -1.25 0.00 0.00 55.69 53.59 2kpu s MET 25 Cb -0.17 -3.33 0.07 0.00 2.84 0.00 0.00 34.83 34.24 2kpu s MET 25 CO 0.03 -0.32 0.76 0.42 -0.65 0.00 0.00 175.02 175.27 2kpu s ILE 26 N 1.55 4.68 -0.01 10.11 1.01 -1.26 -2.05 121.20 135.23 2kpu s ILE 26 Ca 0.05 -0.53 0.03 0.00 0.00 0.00 0.00 60.65 60.20 2kpu s ILE 26 Cb -0.16 -4.47 -0.25 0.00 0.01 0.00 0.00 42.46 37.59 2kpu s ILE 26 CO 0.03 -1.09 0.81 0.24 0.00 0.00 0.00 174.94 174.93 2kpu h MET 27 N 9.22 0.13 -6.15 2.79 2.86 -1.97 -3.44 114.93 118.38 2kpu h MET 27 Ca -0.28 -0.22 -0.58 0.00 -2.06 0.00 0.00 59.70 56.56 2kpu h MET 27 Cb 1.08 0.08 -0.07 0.00 0.06 0.00 0.00 31.60 32.76 2kpu h MET 27 CO 1.07 0.90 0.76 0.99 1.06 0.00 0.00 176.91 181.68 2kpu s THR 28 N -2.62 4.61 0.11 2.22 2.01 -1.26 -4.98 115.64 115.73 2kpu s THR 28 Ca -0.07 1.75 -0.31 0.00 0.31 0.00 0.00 61.69 63.37 2kpu s THR 28 Cb 0.08 -4.34 -0.10 0.00 0.01 0.00 0.00 72.50 68.15 2kpu s THR 28 CO 0.83 -0.34 1.86 1.17 -0.69 0.00 0.00 174.62 177.45 2kpu n LYS 29 N 6.58 2.83 -1.67 4.92 4.81 -1.26 -4.89 118.16 129.48 2kpu n LYS 29 Ca 0.11 1.03 -0.42 0.00 -0.87 0.00 0.00 58.31 58.15 2kpu n LYS 29 Cb 0.47 -2.94 -0.03 0.00 0.02 0.00 0.00 35.03 32.55 2kpu n LYS 29 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2kpu n LEU 30 N 5.91 4.12 0.00 3.14 4.77 -1.26 -4.97 117.00 128.71 2kpu n LEU 30 Ca 0.18 0.92 -0.29 0.00 -0.03 0.00 0.00 56.01 56.80 2kpu n LEU 30 Cb 0.38 -1.52 0.24 0.00 -2.33 0.00 0.00 43.42 40.19 2kpu n LEU 30 CO 0.66 0.19 0.57 -2.65 -1.33 0.00 0.00 177.39 174.83 2kpu n PRO 31 N 7.09 -3.14 -4.28 3.23 -0.02 -1.26 -4.54 135.00 132.08 2kpu n PRO 31 Ca 0.20 -1.66 -0.32 0.00 -2.02 0.00 0.00 63.50 59.70 2kpu n PRO 31 Cb 0.40 -1.58 -0.09 0.00 -0.02 0.00 0.00 33.50 32.21 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 2kpu s SER 32 N -4.26 4.94 -0.07 2.55 1.04 -1.26 -2.07 113.70 114.57 2kpu s SER 32 Ca 0.68 -0.10 -0.10 0.00 0.48 0.00 0.00 55.95 56.90 2kpu s SER 32 Cb -0.07 -1.21 -0.05 0.00 0.10 0.00 0.00 66.02 64.79 2kpu s SER 32 CO 0.52 0.25 0.26 0.68 0.98 0.00 0.00 173.24 175.93 2kpu s VAL 33 N -1.13 5.30 -0.49 5.02 -7.23 0.13 -4.82 120.40 117.18 2kpu s VAL 33 Ca 0.21 0.48 -0.06 0.00 -1.81 0.00 0.00 61.98 60.79 2kpu s VAL 33 Cb -0.11 -3.54 0.13 0.00 0.56 0.00 0.00 36.38 33.42 2kpu s VAL 33 CO 0.12 0.60 0.33 -0.13 -0.31 0.00 0.00 175.10 175.70 2kpu s ARG 34 N -1.06 2.37 -0.06 4.82 0.52 0.49 -0.29 118.95 125.72 2kpu s ARG 34 Ca 0.19 -1.92 -0.03 0.00 -0.52 0.00 0.00 55.73 53.45 2kpu s ARG 34 Cb -0.14 -3.80 -0.04 0.00 0.52 0.00 0.00 34.95 31.49 2kpu s ARG 34 CO 0.08 -1.15 0.09 0.14 0.02 0.00 0.00 175.30 174.48 2kpu s VAL 35 N 1.04 4.96 -0.13 3.52 -7.23 -0.32 -3.51 120.40 118.72 2kpu s VAL 35 Ca 0.09 -0.13 -0.17 0.00 -1.81 0.00 0.00 61.98 59.95 2kpu s VAL 35 Cb -0.24 -3.19 -0.04 0.00 0.56 0.00 0.00 36.38 33.47 2kpu s VAL 35 CO -0.03 0.50 0.45 -0.75 -0.31 0.00 0.00 175.10 174.96 2kpu s LYS 36 N -1.31 4.32 0.28 4.82 2.20 -0.80 -0.30 119.74 128.96 2kpu s LYS 36 Ca 0.18 0.39 0.10 0.00 -0.36 0.00 0.00 55.97 56.29 2kpu s LYS 36 Cb -0.12 -3.44 -0.05 0.00 -1.51 0.00 0.00 37.83 32.71 2kpu s LYS 36 CO 0.08 0.16 -0.16 0.95 -0.36 0.00 0.00 175.35 176.03 2kpu s THR 37 N 0.63 2.25 0.02 3.43 -4.23 -0.53 0.20 115.64 117.41 2kpu s THR 37 Ca 0.24 -2.31 0.07 0.00 -1.18 0.00 0.00 61.69 58.51 2kpu s THR 37 Cb -0.15 -2.35 -0.02 0.00 1.34 0.00 0.00 72.50 71.32 2kpu s THR 37 CO 0.09 -0.38 -0.22 -0.70 -0.54 0.00 0.00 174.62 172.88 2kpu s GLU 38 N -3.57 1.55 0.00 3.99 2.12 0.25 -3.35 118.70 119.69 2kpu s GLU 38 Ca 0.29 -0.90 0.00 0.00 0.36 0.00 0.00 54.97 54.73 2kpu s GLU 38 Cb -0.02 -1.61 0.00 0.00 0.26 0.00 0.00 34.13 32.76 2kpu s GLU 38 CO 0.14 0.42 0.00 0.41 -0.54 0.00 0.00 175.26 175.69 2kpu n GLY 39 N 2.09 0.63 2.98 -1.50 0.00 -1.26 -2.15 105.19 105.97 2kpu n GLY 39 Ca -0.16 -0.76 -0.13 0.00 0.00 0.00 0.00 46.02 44.97 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2kpu s TYR 40 N 0.00 -0.21 -0.48 1.61 5.04 -1.26 -4.77 117.35 117.28 2kpu s TYR 40 Ca 0.00 0.55 0.04 0.00 -2.44 0.00 0.00 57.07 55.22 2kpu s TYR 40 Cb 0.00 -0.02 0.13 0.00 0.35 0.00 0.00 41.96 42.41 2kpu s TYR 40 CO 0.00 -0.17 0.22 0.54 -1.34 0.00 0.00 175.55 174.80 2kpu s ASN 41 N 1.01 4.33 -0.19 4.32 4.22 -1.26 -4.92 114.94 122.44 2kpu s ASN 41 Ca -0.08 -2.84 -0.20 0.00 -2.14 0.00 0.00 52.86 47.61 2kpu s ASN 41 Cb -0.09 -1.58 -0.17 0.00 1.28 0.00 0.00 41.25 40.69 2kpu s ASN 41 CO -0.06 -0.26 0.17 1.55 -2.04 0.00 0.00 177.10 176.46 2kpu h PRO 42 N 6.70 0.00 -1.06 3.55 0.13 -2.00 -3.48 132.00 135.84 2kpu h PRO 42 Ca -0.07 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.04 2kpu h PRO 42 Cb 0.91 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 31.83 2kpu h PRO 42 CO 0.65 0.83 -0.42 0.45 -0.23 0.00 0.00 178.00 179.28 2kpu s SER 43 N -6.64 -1.43 -0.14 1.44 0.15 -1.26 -5.13 113.70 100.68 2kpu s SER 43 Ca -0.26 -0.19 0.01 0.00 0.70 0.00 0.00 55.95 56.21 2kpu s SER 43 Cb 0.05 1.93 -0.00 0.00 -1.71 0.00 0.00 66.02 66.29 2kpu s SER 43 CO 0.53 -0.26 -0.17 -0.63 1.20 0.00 0.00 173.24 173.90 2kpu s ILE 44 N 2.47 2.52 -0.89 6.45 1.09 -1.26 -5.07 121.20 126.51 2kpu s ILE 44 Ca 0.12 -0.83 -0.25 0.00 -1.10 0.00 0.00 60.65 58.60 2kpu s ILE 44 Cb -0.08 -2.04 0.04 0.00 -1.06 0.00 0.00 42.46 39.31 2kpu s ILE 44 CO -0.20 0.53 1.37 0.21 -0.10 0.00 0.00 174.94 176.75 2kpu s ASN 45 N 0.71 6.35 0.45 3.58 2.47 -1.26 -4.81 114.94 122.43 2kpu s ASN 45 Ca -0.08 -1.00 0.30 0.00 0.42 0.00 0.00 52.86 52.50 2kpu s ASN 45 Cb -0.16 -2.57 1.32 0.00 -1.45 0.00 0.00 41.25 38.40 2kpu s ASN 45 CO 0.01 -1.66 1.91 0.58 -3.72 0.00 0.00 177.10 174.22 2kpu h VAL 46 N 6.46 0.00 -0.06 -5.21 2.07 -1.96 -1.65 116.25 115.89 2kpu h VAL 46 Ca -0.01 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.17 2kpu h VAL 46 Cb 1.03 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 32.01 2kpu h VAL 46 CO 1.36 0.00 0.00 0.59 0.02 0.00 0.00 177.57 179.54 2kpu n ASN 47 N -2.74 0.50 -0.00 0.57 4.13 -1.26 -3.39 115.26 113.07 2kpu n ASN 47 Ca 0.01 -1.61 -0.01 0.00 1.68 0.00 0.00 54.58 54.65 2kpu n ASN 47 Cb 0.24 -0.04 -0.01 0.00 -1.54 0.00 0.00 39.78 38.44 2kpu n ASN 47 CO 0.00 0.00 0.00 1.21 0.28 0.00 0.00 177.26 178.75 2kpu n GLU 48 N -0.41 2.58 -2.67 3.52 2.13 -0.65 -4.99 120.64 120.15 2kpu n GLU 48 Ca 0.12 0.00 -0.42 0.00 0.66 0.00 0.00 57.16 57.52 2kpu n GLU 48 Cb 0.13 -1.02 -0.03 0.00 0.27 0.00 0.00 31.44 30.79 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 2kpu s LEU 49 N -4.40 4.31 0.19 4.31 1.43 -1.05 -5.03 118.68 118.44 2kpu s LEU 49 Ca -0.01 1.63 0.01 0.00 -1.03 0.00 0.00 54.13 54.73 2kpu s LEU 49 Cb 0.00 -3.56 -0.04 0.00 0.03 0.00 0.00 46.19 42.61 2kpu s LEU 49 CO 0.03 -0.36 0.06 -0.36 0.23 0.00 0.00 176.35 175.95 2kpu s PHE 50 N 1.49 1.20 -0.16 0.29 0.08 -1.26 -4.38 117.98 115.23 2kpu s PHE 50 Ca 0.51 -1.17 -0.04 0.00 0.12 0.00 0.00 56.93 56.35 2kpu s PHE 50 Cb -0.20 -0.67 -0.03 0.00 -0.57 0.00 0.00 43.02 41.55 2kpu s PHE 50 CO 0.24 -0.38 -0.04 0.00 -0.10 0.00 0.00 175.22 174.93 2kpu s ALA 51 N -3.86 2.98 -0.11 5.36 0.00 -0.42 -2.61 121.76 123.10 2kpu s ALA 51 Ca 0.30 -0.86 -0.05 0.00 0.00 0.00 0.00 51.96 51.35 2kpu s ALA 51 Cb 0.07 -1.58 -0.04 0.00 0.00 0.00 0.00 23.12 21.58 2kpu s ALA 51 CO 0.07 0.14 0.07 0.71 0.00 0.00 0.00 175.76 176.75 2kpu s TYR 52 N 0.50 3.37 -0.08 0.00 1.51 0.20 -0.32 117.35 122.52 2kpu s TYR 52 Ca -0.03 0.32 0.03 0.00 -1.01 0.00 0.00 57.07 56.38 2kpu s TYR 52 Cb -0.14 -1.90 0.01 0.00 -0.11 0.00 0.00 41.96 39.82 2kpu s TYR 52 CO 0.03 0.54 -0.16 0.14 -1.11 0.00 0.00 175.55 174.99 2kpu s VAL 53 N -0.76 1.44 -0.89 0.71 -7.23 -1.04 -1.04 120.40 111.59 2kpu s VAL 53 Ca 0.13 -0.65 -0.20 0.00 -1.81 0.00 0.00 61.98 59.44 2kpu s VAL 53 Cb -0.12 -1.28 0.11 0.00 0.56 0.00 0.00 36.38 35.65 2kpu s VAL 53 CO 0.03 0.42 1.13 -0.62 -0.31 0.00 0.00 175.10 175.75 2kpu s ASP 54 N 0.58 6.54 -0.25 4.85 -1.08 -1.26 -2.25 116.67 123.80 2kpu s ASP 54 Ca -0.16 -1.83 -0.01 0.00 -0.52 0.00 0.00 52.55 50.04 2kpu s ASP 54 Cb -0.16 -2.42 0.19 0.00 -1.46 0.00 0.00 42.92 39.06 2kpu s ASP 54 CO 0.05 -1.16 1.94 0.18 0.52 0.00 0.00 175.17 176.70 2kpu n LEU 55 N 6.93 6.06 0.24 -1.34 4.77 -1.23 -4.26 117.00 128.16 2kpu n LEU 55 Ca 0.20 -3.05 0.11 0.00 -0.03 0.00 0.00 56.01 53.24 2kpu n LEU 55 Cb 0.49 -1.02 0.56 0.00 -2.33 0.00 0.00 43.42 41.11 2kpu n LEU 55 CO 0.54 1.13 0.86 0.77 -1.33 0.00 0.00 177.39 179.36 2kpu h SER 56 N 1.27 0.00 -1.98 -1.43 4.64 -1.71 -3.38 113.55 110.97 2kpu h SER 56 Ca 0.24 0.00 -0.59 0.00 -0.47 0.00 0.00 61.79 60.97 2kpu h SER 56 Cb 1.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 2kpu h SER 56 CO 0.60 0.20 1.44 0.61 -0.87 0.00 0.00 176.83 178.81 2kpu n GLY 57 N -0.19 1.14 1.91 -0.77 0.00 -1.26 -4.83 105.19 101.18 2kpu n GLY 57 Ca -0.01 0.80 -0.10 0.00 0.00 0.00 0.00 46.02 46.71 2kpu n GLY 57 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kpu n SER 58 N 10.80 4.18 -4.60 1.61 7.64 -1.26 -4.89 113.62 127.10 2kpu n SER 58 Ca 0.29 -3.15 -0.42 0.00 1.01 0.00 0.00 58.87 56.60 2kpu n SER 58 Cb 0.42 -0.74 -0.05 0.00 -1.01 0.00 0.00 64.21 62.83 2kpu n SER 58 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 2kpu s GLU 59 N -2.69 3.82 0.35 1.43 2.02 -1.26 -4.99 118.70 117.39 2kpu s GLU 59 Ca 0.48 0.40 -0.28 0.00 0.02 0.00 0.00 54.97 55.59 2kpu s GLU 59 Cb 0.39 -3.78 -0.10 0.00 0.10 0.00 0.00 34.13 30.74 2kpu s GLU 59 CO 0.11 -0.79 1.29 -2.14 0.02 0.00 0.00 175.26 173.76 2kpu s PRO 60 N 3.04 4.25 0.00 0.39 0.02 -1.26 -4.73 135.00 136.71 2kpu s PRO 60 Ca 0.31 2.17 0.00 0.00 0.02 0.00 0.00 61.00 63.50 2kpu s PRO 60 Cb -0.14 -2.97 0.00 0.00 0.02 0.00 0.00 34.50 31.41 2kpu s PRO 60 CO 0.15 -0.26 0.00 0.41 -0.33 0.00 0.00 177.00 176.98 2kpu n GLY 61 N 0.77 0.51 3.11 0.52 0.00 0.21 -4.95 105.19 105.35 2kpu n GLY 61 Ca 0.01 -1.86 -0.34 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.96 2.11 0.10 1.61 2.02 -1.26 -0.28 118.70 122.03 2kpu s GLU 62 Ca 0.00 -1.53 0.09 0.00 0.02 0.00 0.00 54.97 53.56 2kpu s GLU 62 Cb 0.00 -3.22 -0.04 0.00 0.10 0.00 0.00 34.13 30.98 2kpu s GLU 62 CO 0.00 -0.77 -0.24 -1.01 0.02 0.00 0.00 175.26 173.26 2kpu s HIS 63 N 1.13 2.08 0.05 1.61 3.76 -0.69 -4.89 115.29 118.33 2kpu s HIS 63 Ca 0.00 -0.40 -0.28 0.00 -0.15 0.00 0.00 55.06 54.23 2kpu s HIS 63 Cb -0.20 -1.15 -0.05 0.00 1.11 0.00 0.00 32.58 32.29 2kpu s HIS 63 CO -0.04 0.25 0.90 -0.51 -0.85 0.00 0.00 174.74 174.48 2kpu s ASP 64 N -1.83 7.34 -0.03 1.40 1.01 -1.26 -0.34 116.67 122.96 2kpu s ASP 64 Ca 0.10 1.61 0.04 0.00 0.71 0.00 0.00 52.55 55.02 2kpu s ASP 64 Cb -0.10 -2.54 -0.01 0.00 1.01 0.00 0.00 42.92 41.29 2kpu s ASP 64 CO 0.05 -0.11 -0.15 -0.31 0.21 0.00 0.00 175.17 174.86 2kpu s TYR 65 N 0.35 1.45 -0.00 4.23 2.02 0.62 -4.92 117.35 121.09 2kpu s TYR 65 Ca 0.45 -0.36 -0.21 0.00 -0.37 0.00 0.00 57.07 56.59 2kpu s TYR 65 Cb -0.21 -0.97 -0.05 0.00 -0.40 0.00 0.00 41.96 40.32 2kpu s TYR 65 CO 0.27 -0.10 0.60 -1.21 -1.57 0.00 0.00 175.55 173.54 2kpu s GLU 66 N -0.08 4.32 -0.58 -0.62 2.02 -1.26 -0.62 118.70 121.88 2kpu s GLU 66 Ca 0.00 0.74 -0.27 0.00 0.02 0.00 0.00 54.97 55.46 2kpu s GLU 66 Cb -0.09 -3.34 -0.01 0.00 0.10 0.00 0.00 34.13 30.79 2kpu s GLU 66 CO 0.01 0.36 1.71 0.08 0.02 0.00 0.00 175.26 177.44 2kpu s VAL 67 N -0.17 3.49 -0.58 2.63 1.01 0.91 -4.67 120.40 123.01 2kpu s VAL 67 Ca 0.31 0.35 -0.20 0.00 0.00 0.00 0.00 61.98 62.44 2kpu s VAL 67 Cb -0.18 -4.09 0.08 0.00 0.00 0.00 0.00 36.38 32.19 2kpu s VAL 67 CO 0.17 -0.99 0.76 -0.75 0.00 0.00 0.00 175.10 174.29 2kpu s LYS 68 N 6.45 3.09 0.18 2.72 2.20 -0.20 -4.91 119.74 129.27 2kpu s LYS 68 Ca 0.63 -1.05 -0.19 0.00 -0.36 0.00 0.00 55.97 55.00 2kpu s LYS 68 Cb -0.13 -4.21 -0.08 0.00 -1.51 0.00 0.00 37.83 31.91 2kpu s LYS 68 CO 0.23 -1.52 0.66 0.08 -0.36 0.00 0.00 175.35 174.43 2kpu s VAL 69 N 3.05 4.65 -0.33 4.02 1.01 -1.26 0.60 120.40 132.13 2kpu s VAL 69 Ca 0.16 1.19 -0.29 0.00 0.00 0.00 0.00 61.98 63.04 2kpu s VAL 69 Cb -0.21 -3.85 0.01 0.00 0.00 0.00 0.00 36.38 32.33 2kpu s VAL 69 CO 0.09 0.29 1.20 -0.70 0.00 0.00 0.00 175.10 175.98 2kpu s GLU 70 N -1.79 3.94 0.19 2.72 2.12 -1.07 -4.93 118.70 119.88 2kpu s GLU 70 Ca 0.39 1.08 -0.33 0.00 0.36 0.00 0.00 54.97 56.47 2kpu s GLU 70 Cb -0.17 -3.83 -0.13 0.00 0.26 0.00 0.00 34.13 30.25 2kpu s GLU 70 CO 0.21 -1.08 1.59 -2.30 -0.54 0.00 0.00 175.26 173.13 2kpu n PRO 71 N 7.24 2.29 -3.38 4.30 -0.02 -1.26 -4.85 135.00 139.31 2kpu n PRO 71 Ca 0.13 0.82 -0.38 0.00 -2.02 0.00 0.00 63.50 62.06 2kpu n PRO 71 Cb 0.47 -2.60 -0.07 0.00 -0.02 0.00 0.00 33.50 31.28 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2kpu s ILE 72 N 0.79 5.20 0.35 4.25 1.01 -1.26 -5.06 121.20 126.47 2kpu s ILE 72 Ca 0.76 0.71 -0.27 0.00 0.00 0.00 0.00 60.65 61.85 2kpu s ILE 72 Cb -0.63 -3.73 -0.09 0.00 0.01 0.00 0.00 42.46 38.02 2kpu s ILE 72 CO 0.39 0.25 1.19 -2.84 0.00 0.00 0.00 174.94 173.92 2kpu s PRO 73 N 1.34 4.30 0.00 2.79 0.02 -1.26 -3.84 135.00 138.35 2kpu s PRO 73 Ca 0.19 1.93 0.00 0.00 0.02 0.00 0.00 61.00 63.14 2kpu s PRO 73 Cb -0.15 -2.92 0.00 0.00 0.02 0.00 0.00 34.50 31.45 2kpu s PRO 73 CO 0.08 -0.14 0.00 -1.71 -0.33 0.00 0.00 177.00 174.90 2kpu n ASN 74 N 0.57 0.00 -4.64 2.53 5.15 -1.26 -4.88 115.26 112.73 2kpu n ASN 74 Ca 0.02 0.00 -0.42 0.00 -0.60 0.00 0.00 54.58 53.58 2kpu n ASN 74 Cb 0.45 0.00 -0.04 0.00 -0.53 0.00 0.00 39.78 39.66 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 4.77 -0.12 -1.44 -1.09 -1.25 -4.96 121.20 117.10 2kpu s ILE 75 Ca 0.00 1.61 -0.29 0.00 -2.23 0.00 0.00 60.65 59.74 2kpu s ILE 75 Cb 0.00 -4.18 -0.01 0.00 -1.58 0.00 0.00 42.46 36.68 2kpu s ILE 75 CO 0.00 -0.16 0.98 -0.75 -1.23 0.00 0.00 174.94 173.78 2kpu s LYS 76 N 3.00 4.39 -0.06 2.79 2.20 -0.92 -4.57 119.74 126.58 2kpu s LYS 76 Ca 0.37 1.33 -0.21 0.00 -0.36 0.00 0.00 55.97 57.10 2kpu s LYS 76 Cb -0.15 -3.55 -0.04 0.00 -1.51 0.00 0.00 37.83 32.58 2kpu s LYS 76 CO 0.09 -0.34 0.60 -1.50 -0.36 0.00 0.00 175.35 173.84 2kpu s ILE 77 N 2.11 5.05 -0.18 5.43 2.07 -1.26 0.85 121.20 135.26 2kpu s ILE 77 Ca 0.46 1.23 -0.17 0.00 -1.41 0.00 0.00 60.65 60.76 2kpu s ILE 77 Cb -0.18 -3.94 -0.06 0.00 0.13 0.00 0.00 42.46 38.41 2kpu s ILE 77 CO 0.16 0.33 -0.34 0.52 -1.91 0.00 0.00 174.94 173.70 2kpu n VAL 78 N 3.40 1.49 -4.01 4.00 0.31 0.13 -4.90 118.33 118.75 2kpu n VAL 78 Ca -0.05 0.09 -0.12 0.00 -0.01 0.00 0.00 64.34 64.26 2kpu n VAL 78 Cb 0.51 -2.27 -0.12 0.00 -0.91 0.00 0.00 33.84 31.05 2kpu n VAL 78 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2kpu s GLU 79 N -2.83 0.35 -0.19 5.55 2.12 -1.02 -4.98 118.70 117.71 2kpu s GLU 79 Ca -0.29 -0.52 -0.01 0.00 0.36 0.00 0.00 54.97 54.51 2kpu s GLU 79 Cb 0.05 -0.11 0.00 0.00 0.26 0.00 0.00 34.13 34.33 2kpu s GLU 79 CO 0.42 0.01 -0.12 0.42 -0.54 0.00 0.00 175.26 175.45 2kpu s ILE 80 N -1.05 2.78 -0.11 -3.70 1.01 -1.26 -1.90 121.20 116.99 2kpu s ILE 80 Ca -0.09 -0.70 -0.03 0.00 0.00 0.00 0.00 60.65 59.82 2kpu s ILE 80 Cb -0.07 -2.22 0.04 0.00 0.01 0.00 0.00 42.46 40.22 2kpu s ILE 80 CO -0.00 0.49 0.05 -0.44 0.00 0.00 0.00 174.94 175.03 2kpu s SER 81 N 1.21 1.83 0.70 3.58 0.01 -1.23 -3.89 113.70 115.91 2kpu s SER 81 Ca 0.02 -0.28 -0.06 0.00 1.31 0.00 0.00 55.95 56.95 2kpu s SER 81 Cb -0.14 -0.30 0.07 0.00 0.21 0.00 0.00 66.02 65.85 2kpu s SER 81 CO -0.05 -0.27 1.01 -2.16 0.41 0.00 0.00 173.24 172.17 2kpu s PRO 82 N 2.07 2.11 -0.20 12.44 0.05 -1.26 -0.38 135.00 149.83 2kpu s PRO 82 Ca 0.03 -0.37 0.13 0.00 0.05 0.00 0.00 61.00 60.85 2kpu s PRO 82 Cb -0.14 -2.19 -0.23 0.00 0.05 0.00 0.00 34.50 31.99 2kpu s PRO 82 CO -0.06 -1.27 0.07 0.54 0.05 0.00 0.00 177.00 176.33 2kpu n ARG 83 N -2.91 0.68 -4.53 4.56 1.74 -1.25 -4.76 116.66 110.19 2kpu n ARG 83 Ca 0.09 0.06 -0.23 0.00 -0.77 0.00 0.00 57.85 57.00 2kpu n ARG 83 Cb 0.60 -1.55 -0.16 0.00 -1.02 0.00 0.00 32.46 30.33 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -2.51 1.03 -0.09 1.55 1.01 -1.26 -0.07 120.40 120.06 2kpu s VAL 84 Ca -0.15 -0.45 0.03 0.00 0.00 0.00 0.00 61.98 61.41 2kpu s VAL 84 Cb 0.07 -0.93 0.01 0.00 0.00 0.00 0.00 36.38 35.52 2kpu s VAL 84 CO 0.78 0.32 -0.18 0.68 0.00 0.00 0.00 175.10 176.70 2kpu s VAL 85 N 0.49 1.65 -0.62 2.92 -7.23 0.21 -4.94 120.40 112.88 2kpu s VAL 85 Ca -0.10 -0.77 -0.26 0.00 -1.81 0.00 0.00 61.98 59.04 2kpu s VAL 85 Cb -0.13 -1.46 0.04 0.00 0.56 0.00 0.00 36.38 35.38 2kpu s VAL 85 CO 0.02 0.47 1.12 -0.89 -0.31 0.00 0.00 175.10 175.52 2kpu s THR 86 N 0.60 4.07 0.09 5.32 2.01 -1.26 -0.28 115.64 126.20 2kpu s THR 86 Ca -0.14 0.48 -0.08 0.00 0.31 0.00 0.00 61.69 62.26 2kpu s THR 86 Cb -0.17 -4.72 -0.06 0.00 0.01 0.00 0.00 72.50 67.57 2kpu s THR 86 CO 0.05 -1.42 0.38 -0.76 -0.69 0.00 0.00 174.62 172.17 2kpu s LEU 87 N 4.79 4.33 -0.28 4.42 1.43 0.54 -4.81 118.68 129.09 2kpu s LEU 87 Ca 0.35 0.72 -0.13 0.00 -1.03 0.00 0.00 54.13 54.04 2kpu s LEU 87 Cb -0.10 -3.03 -0.04 0.00 0.03 0.00 0.00 46.19 43.05 2kpu s LEU 87 CO 0.20 0.15 0.27 -1.58 0.23 0.00 0.00 176.35 175.62 2kpu s GLN 88 N -2.08 3.92 0.06 1.70 -0.44 -1.26 -1.70 119.66 119.86 2kpu s GLN 88 Ca 0.34 -0.21 0.08 0.00 -2.50 0.00 0.00 55.36 53.07 2kpu s GLN 88 Cb -0.13 -3.68 -0.03 0.00 -1.64 0.00 0.00 33.01 27.53 2kpu s GLN 88 CO 0.19 -0.25 -0.22 -0.51 0.50 0.00 0.00 175.29 175.00 2kpu s LEU 89 N 1.89 2.21 0.25 3.68 1.43 0.61 -4.13 118.68 124.62 2kpu s LEU 89 Ca 0.10 -0.59 0.02 0.00 -1.03 0.00 0.00 54.13 52.63 2kpu s LEU 89 Cb -0.16 -1.02 -0.04 0.00 0.03 0.00 0.00 46.19 45.00 2kpu s LEU 89 CO 0.11 0.15 0.18 -1.61 0.23 0.00 0.00 176.35 175.41 2kpu s GLU 90 N -1.42 1.41 0.07 1.70 2.02 -0.87 0.65 118.70 122.25 2kpu s GLU 90 Ca 0.08 -1.78 -0.31 0.00 0.02 0.00 0.00 54.97 52.99 2kpu s GLU 90 Cb -0.09 0.24 -0.07 0.00 0.10 0.00 0.00 34.13 34.31 2kpu s GLU 90 CO 0.03 -0.47 1.40 -1.01 0.02 0.00 0.00 175.26 175.23 2kpu s HIS 91 N -3.88 3.06 -0.07 1.61 3.76 -1.26 -0.07 115.29 118.44 2kpu s HIS 91 Ca 0.39 0.88 0.00 0.00 -0.15 0.00 0.00 55.06 56.19 2kpu s HIS 91 Cb 0.05 -3.68 0.08 0.00 1.11 0.00 0.00 32.58 30.15 2kpu s HIS 91 CO 0.17 -2.43 1.42 1.58 -0.85 0.00 0.00 174.74 174.63 2kpu n HIS 92 N 4.58 0.42 -3.58 1.40 -0.00 0.44 -4.62 115.22 113.87 2kpu n HIS 92 Ca 0.12 -0.88 -0.09 0.00 0.46 0.00 0.00 57.72 57.33 2kpu n HIS 92 Cb 0.43 -0.44 -0.09 0.00 -0.12 0.00 0.00 29.99 29.77 2kpu n HIS 92 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2kpu s HIS 93 N -0.46 -0.78 -0.00 1.57 5.65 -1.26 -4.82 115.29 115.18 2kpu s HIS 93 Ca 0.08 1.31 0.32 0.00 0.25 0.00 0.00 55.06 57.02 2kpu s HIS 93 Cb 0.07 0.21 1.40 0.00 -1.18 0.00 0.00 32.58 33.07 2kpu s HIS 93 CO 0.01 -0.53 1.94 0.45 -0.65 0.00 0.00 174.74 175.96 2kpu h HIS 94 N 8.18 0.00 -3.06 3.88 -0.00 -2.01 -3.34 115.15 118.81 2kpu h HIS 94 Ca -0.17 0.00 -0.52 0.00 -0.00 0.00 0.00 60.37 59.68 2kpu h HIS 94 Cb 1.12 0.00 -0.40 0.00 -0.00 0.00 0.00 27.41 28.13 2kpu h HIS 94 CO 0.25 0.00 -0.76 -1.01 -0.00 0.00 0.00 177.93 176.41 2kpu s HIS 95 N -3.63 0.77 0.00 2.45 3.76 -1.26 -5.15 115.29 112.23 2kpu s HIS 95 Ca 0.01 -0.91 0.00 0.00 -0.15 0.00 0.00 55.06 54.01 2kpu s HIS 95 Cb 0.09 -1.05 0.00 0.00 1.11 0.00 0.00 32.58 32.74 2kpu s HIS 95 CO 0.46 -0.70 0.00 1.58 -0.85 0.00 0.00 174.74 175.22