FMO DATABASE

FMODB ID: 729ZK

Calculation Name: 5BRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BRA

Chain ID: A

ChEMBL ID:

UniProt ID: A6X2U7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4568607.286555
FMO2-HF: Nuclear repulsion	4448237.572489
FMO2-HF: Total energy	-120369.714066
FMO2-MP2: Total energy	-120719.772431

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)

Summations of interaction energy for fragment #1(A:27:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.245	-15.442	30.47	-7.921	-8.352	-0.006

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.027

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	29	LYS	1	0.890	0.950	3.216	-0.001	1.795	0.028	-0.897	-0.928	0.000
4	A	30	ILE	0	0.042	0.008	5.107	0.223	0.223	0.000	0.000	0.000	0.000
5	A	31	ASN	0	-0.029	-0.010	7.279	0.148	0.148	0.000	0.000	0.000	0.000
6	A	32	LYS	1	0.830	0.969	10.101	0.405	0.405	0.000	0.000	0.000	0.000
7	A	33	GLU	-1	-0.855	-0.927	11.009	-0.363	-0.363	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.023	-0.035	13.019	0.081	0.081	0.000	0.000	0.000	0.000
9	A	35	ILE	0	-0.015	-0.005	15.987	0.032	0.032	0.000	0.000	0.000	0.000
10	A	36	THR	0	0.010	0.001	14.817	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.015	-0.008	17.008	0.003	0.003	0.000	0.000	0.000	0.000
12	A	38	ALA	0	-0.038	-0.004	19.091	0.000	0.000	0.000	0.000	0.000	0.000
13	A	39	ASN	0	0.079	0.039	21.955	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.959	-0.970	24.023	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.880	0.925	22.961	0.108	0.108	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.892	0.963	17.612	0.018	0.018	0.000	0.000	0.000	0.000
17	A	43	TYR	0	-0.074	-0.071	19.367	0.019	0.019	0.000	0.000	0.000	0.000
18	A	44	THR	0	-0.013	-0.013	18.625	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.033	-0.021	16.650	0.005	0.005	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.037	0.036	16.620	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	47	THR	0	0.001	-0.014	13.080	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	48	VAL	0	-0.024	-0.010	15.938	0.000	0.000	0.000	0.000	0.000	0.000
23	A	49	VAL	0	0.060	0.019	14.013	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.877	0.946	17.338	0.456	0.456	0.000	0.000	0.000	0.000
25	A	51	VAL	0	-0.021	-0.024	17.791	0.046	0.046	0.000	0.000	0.000	0.000
26	A	52	ASP	-1	-0.924	-0.953	15.001	-0.542	-0.542	0.000	0.000	0.000	0.000
27	A	53	GLY	0	0.036	0.017	15.387	0.061	0.061	0.000	0.000	0.000	0.000
28	A	54	ILE	0	-0.025	-0.002	14.918	0.019	0.019	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.072	0.021	11.113	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	56	TRP	0	0.016	0.000	9.968	-0.180	-0.180	0.000	0.000	0.000	0.000
31	A	57	PHE	0	0.049	-0.015	10.273	-0.168	-0.168	0.000	0.000	0.000	0.000
32	A	58	ASP	-1	-0.878	-0.924	9.474	-0.782	-0.782	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.880	0.940	1.685	4.956	-2.519	13.724	-3.355	-2.893	0.020
34	A	60	MET	0	-0.041	-0.022	5.813	-0.529	-0.529	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.863	0.947	7.766	0.558	0.558	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.885	-0.939	2.772	-4.561	-3.647	0.079	-0.318	-0.676	-0.001
37	A	63	GLY	0	-0.021	-0.008	4.685	0.278	0.356	-0.001	-0.007	-0.070	0.000
38	A	64	VAL	0	-0.047	-0.027	5.394	0.313	0.323	-0.001	0.000	-0.010	0.000
39	A	65	ASP	-1	-0.878	-0.940	7.039	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	66	GLN	0	-0.016	-0.015	1.919	1.836	-8.006	16.641	-3.316	-3.482	-0.025
41	A	67	PHE	0	0.030	0.012	5.569	0.245	0.245	0.000	0.000	0.000	0.000
42	A	68	LYS	1	0.935	1.015	8.545	0.258	0.258	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.044	-0.016	7.398	0.108	0.108	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.845	-0.934	6.860	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.076	-0.077	9.980	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.050	-0.030	12.821	0.026	0.026	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.001	-0.008	14.302	0.032	0.032	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.956	-0.971	14.956	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.026	0.021	11.885	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	76	TRP	0	-0.004	-0.008	13.598	0.035	0.035	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.001	0.013	12.266	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	78	VAL	0	0.000	-0.011	14.359	0.045	0.045	0.000	0.000	0.000	0.000
53	A	79	GLY	0	0.058	0.014	17.679	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	80	PRO	0	-0.029	-0.013	19.383	0.026	0.026	0.000	0.000	0.000	0.000
55	A	81	SER	0	0.031	0.019	20.830	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	82	GLN	0	-0.001	-0.006	21.936	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.008	0.008	22.327	0.003	0.003	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.851	-0.940	23.810	-0.162	-0.162	0.000	0.000	0.000	0.000
59	A	85	ALA	0	-0.007	0.002	26.117	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	86	ALA	0	0.015	-0.006	27.747	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.021	0.021	25.628	0.004	0.004	0.000	0.000	0.000	0.000
62	A	88	GLN	0	0.021	-0.016	20.481	0.016	0.016	0.000	0.000	0.000	0.000
63	A	89	VAL	0	-0.018	0.001	24.687	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	90	GLN	0	-0.009	0.003	27.829	0.008	0.008	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.002	0.004	21.528	0.006	0.006	0.000	0.000	0.000	0.000
66	A	92	VAL	0	0.007	-0.003	23.760	0.002	0.002	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.926	-0.956	25.492	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.023	-0.015	25.453	0.017	0.017	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.012	0.002	21.578	0.009	0.009	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.033	-0.006	25.443	0.010	0.010	0.000	0.000	0.000	0.000
71	A	97	ALA	0	-0.093	-0.046	28.620	0.011	0.011	0.000	0.000	0.000	0.000
72	A	98	GLN	0	-0.065	-0.038	23.510	0.005	0.005	0.000	0.000	0.000	0.000
73	A	99	GLY	0	-0.050	-0.004	27.692	0.007	0.007	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.027	-0.012	22.781	0.005	0.005	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.823	-0.899	22.111	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	102	ALA	0	-0.044	-0.038	20.127	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	103	ILE	0	-0.015	-0.012	20.423	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.012	0.018	16.198	0.001	0.001	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.009	-0.016	17.543	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	106	VAL	0	0.011	0.013	15.184	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	107	PRO	0	-0.023	-0.007	18.457	0.010	0.010	0.000	0.000	0.000	0.000
82	A	108	PHE	0	-0.011	-0.004	22.052	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	109	SER	0	0.002	-0.006	23.365	0.013	0.013	0.000	0.000	0.000	0.000
84	A	110	VAL	0	0.034	0.013	25.255	0.001	0.001	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.872	-0.943	27.365	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.049	-0.011	28.708	0.011	0.011	0.000	0.000	0.000	0.000
87	A	113	VAL	0	0.011	-0.002	25.196	0.008	0.008	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.709	-0.859	28.434	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	115	PRO	0	-0.029	-0.015	30.175	0.006	0.006	0.000	0.000	0.000	0.000
90	A	116	VAL	0	0.019	0.020	28.305	0.006	0.006	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.054	0.025	24.771	0.000	0.000	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.946	0.980	28.658	0.130	0.130	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.930	0.957	31.993	0.129	0.129	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.036	0.000	27.638	0.007	0.007	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.870	0.929	27.708	0.199	0.199	0.000	0.000	0.000	0.000
96	A	122	GLU	-1	-0.980	-0.978	30.360	-0.112	-0.112	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.822	0.920	30.916	0.124	0.124	0.000	0.000	0.000	0.000
98	A	124	GLY	0	-0.003	-0.004	30.967	0.001	0.001	0.000	0.000	0.000	0.000
99	A	125	ILE	0	-0.012	0.015	25.073	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.013	-0.005	22.698	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	VAL	0	-0.010	-0.006	22.895	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	128	ILE	0	-0.018	-0.002	17.937	0.009	0.009	0.000	0.000	0.000	0.000
103	A	129	SER	0	-0.026	-0.023	19.777	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	130	HIS	0	-0.004	-0.040	14.967	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.905	-0.961	16.875	-0.525	-0.525	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.046	-0.028	19.920	0.034	0.034	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.055	0.036	23.281	0.024	0.024	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.056	-0.039	25.100	0.005	0.005	0.000	0.000	0.000	0.000
109	A	135	ILE	0	0.000	0.016	24.772	0.021	0.021	0.000	0.000	0.000	0.000
110	A	136	GLN	0	-0.133	-0.074	27.766	0.012	0.012	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.087	-0.048	29.551	0.009	0.009	0.000	0.000	0.000	0.000
112	A	138	VAL	0	-0.014	-0.007	24.261	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.889	-0.933	24.562	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	140	TYR	0	-0.058	-0.094	22.193	0.009	0.009	0.000	0.000	0.000	0.000
115	A	141	ASP	-1	-0.781	-0.884	21.319	-0.389	-0.389	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.033	0.005	15.658	0.006	0.006	0.000	0.000	0.000	0.000
117	A	143	GLU	-1	-0.775	-0.883	18.488	-0.438	-0.438	0.000	0.000	0.000	0.000
118	A	144	ALA	0	0.027	-0.002	15.001	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	145	PHE	0	-0.043	-0.033	16.014	0.008	0.008	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.852	-0.926	19.552	-0.244	-0.244	0.000	0.000	0.000	0.000
121	A	147	ASN	0	0.006	0.001	21.463	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	148	LYS	1	0.972	0.992	23.465	0.182	0.182	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.010	-0.008	23.980	0.009	0.009	0.000	0.000	0.000	0.000
124	A	150	TYR	0	0.014	-0.007	17.508	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	GLY	0	0.058	0.023	22.533	0.006	0.006	0.000	0.000	0.000	0.000
126	A	152	ALA	0	0.001	0.012	24.825	0.016	0.016	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.057	-0.024	22.682	0.024	0.024	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.005	0.022	21.150	0.007	0.007	0.000	0.000	0.000	0.000
129	A	155	MET	0	-0.023	0.002	24.702	0.013	0.013	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.867	0.934	25.198	0.198	0.198	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.930	-0.967	23.767	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.039	0.017	27.150	0.015	0.015	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.023	0.008	28.781	0.011	0.011	0.000	0.000	0.000	0.000
134	A	160	LYS	1	0.853	0.928	30.023	0.136	0.136	0.000	0.000	0.000	0.000
135	A	161	SER	0	-0.029	0.004	28.712	0.009	0.009	0.000	0.000	0.000	0.000
136	A	162	MET	0	-0.011	0.030	31.404	0.004	0.004	0.000	0.000	0.000	0.000
137	A	163	GLY	0	-0.026	-0.013	34.307	0.006	0.006	0.000	0.000	0.000	0.000
138	A	164	GLY	0	-0.028	-0.039	35.299	0.004	0.004	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.836	0.913	36.734	0.078	0.078	0.000	0.000	0.000	0.000
140	A	166	GLY	0	0.029	0.032	37.673	0.002	0.002	0.000	0.000	0.000	0.000
141	A	167	LYS	1	0.983	0.997	37.861	0.087	0.087	0.000	0.000	0.000	0.000
142	A	168	TYR	0	-0.027	-0.026	31.715	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.039	0.034	31.308	0.004	0.004	0.000	0.000	0.000	0.000
144	A	170	THR	0	0.009	0.004	29.306	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	171	THR	0	0.011	0.009	25.212	0.006	0.006	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.012	-0.019	25.570	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.015	0.019	24.141	0.012	0.012	0.000	0.000	0.000	0.000
148	A	174	SER	0	0.034	-0.007	25.065	0.012	0.012	0.000	0.000	0.000	0.000
149	A	175	LEU	0	0.017	0.011	27.640	0.009	0.009	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.008	-0.016	28.554	0.004	0.004	0.000	0.000	0.000	0.000
151	A	177	SER	0	-0.010	0.002	23.606	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.931	0.972	25.203	0.229	0.229	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.089	0.054	20.545	0.026	0.026	0.000	0.000	0.000	0.000
154	A	180	GLN	0	0.059	0.016	20.319	0.039	0.039	0.000	0.000	0.000	0.000
155	A	181	MET	0	0.002	0.026	24.056	0.018	0.018	0.000	0.000	0.000	0.000
156	A	182	GLU	-1	-0.855	-0.932	25.294	-0.260	-0.260	0.000	0.000	0.000	0.000
157	A	183	TRP	0	-0.057	-0.045	18.532	0.019	0.019	0.000	0.000	0.000	0.000
158	A	184	ILE	0	0.008	-0.002	25.374	0.014	0.014	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.867	-0.911	28.237	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.020	-0.012	28.439	0.012	0.012	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.041	-0.016	27.424	0.008	0.008	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.023	-0.003	29.307	0.013	0.013	0.000	0.000	0.000	0.000
163	A	189	GLU	-1	-0.950	-0.981	32.531	-0.150	-0.150	0.000	0.000	0.000	0.000
164	A	190	TYR	0	0.018	0.013	30.907	0.009	0.009	0.000	0.000	0.000	0.000
165	A	191	GLN	0	0.065	0.039	33.003	0.005	0.005	0.000	0.000	0.000	0.000
166	A	192	LYS	1	0.925	0.970	34.703	0.131	0.131	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.012	0.004	36.320	0.007	0.007	0.000	0.000	0.000	0.000
168	A	194	ASN	0	-0.110	-0.053	34.712	0.007	0.007	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.048	-0.027	32.632	0.003	0.003	0.000	0.000	0.000	0.000
170	A	196	PRO	0	0.040	0.013	37.726	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	197	GLU	-1	-0.904	-0.953	40.569	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.055	0.008	33.382	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.098	-0.064	38.150	0.001	0.001	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.869	-0.948	34.104	-0.145	-0.145	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.052	-0.027	36.725	0.006	0.006	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.011	-0.003	35.896	0.006	0.006	0.000	0.000	0.000	0.000
177	A	203	GLY	0	-0.006	0.006	36.344	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.832	0.881	30.945	0.176	0.176	0.000	0.000	0.000	0.000
179	A	205	LEU	0	-0.007	0.001	30.094	0.004	0.004	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.877	-0.942	29.020	-0.183	-0.183	0.000	0.000	0.000	0.000
181	A	207	THR	0	-0.061	-0.044	25.053	0.006	0.006	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.029	-0.020	25.581	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.915	-0.970	19.654	-0.385	-0.385	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.849	-0.912	20.930	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.048	0.008	21.197	0.013	0.013	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.051	-0.027	23.165	0.022	0.022	0.000	0.000	0.000	0.000
187	A	213	THR	0	0.031	0.010	26.214	0.021	0.021	0.000	0.000	0.000	0.000
188	A	214	ASP	-1	-0.778	-0.880	25.011	-0.204	-0.204	0.000	0.000	0.000	0.000
189	A	215	TYR	0	-0.043	-0.028	27.014	0.012	0.012	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.028	-0.019	28.670	0.013	0.013	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.933	0.969	30.445	0.152	0.152	0.000	0.000	0.000	0.000
192	A	218	LEU	0	0.031	0.039	27.659	0.007	0.007	0.000	0.000	0.000	0.000
193	A	219	LYS	1	0.956	0.976	31.814	0.099	0.099	0.000	0.000	0.000	0.000
194	A	220	GLU	-1	-0.988	-1.003	34.128	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	221	ALA	0	0.069	0.034	34.787	0.006	0.006	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.028	-0.007	32.702	0.006	0.006	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.104	-0.050	37.100	0.006	0.006	0.000	0.000	0.000	0.000
198	A	224	ALA	0	0.008	-0.003	39.875	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.056	-0.020	39.028	0.004	0.004	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.009	0.025	39.289	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	227	ASP	-1	-0.991	-1.026	39.456	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.036	-0.011	34.711	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.018	-0.020	35.008	0.003	0.003	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.012	-0.008	31.419	0.000	0.000	0.000	0.000	0.000	0.000
205	A	231	ILE	0	0.012	0.002	26.998	0.002	0.002	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.010	-0.010	25.555	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.030	-0.001	23.832	0.003	0.003	0.000	0.000	0.000	0.000
208	A	234	ALA	0	-0.005	0.016	22.389	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	235	PRO	0	-0.005	0.007	20.287	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	236	MET	0	0.048	0.043	14.444	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	237	PRO	0	0.004	0.025	17.951	0.026	0.026	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.016	-0.015	19.756	0.017	0.017	0.000	0.000	0.000	0.000
213	A	239	SER	0	-0.051	-0.038	18.792	0.019	0.019	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.004	0.006	19.118	0.023	0.023	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.036	-0.028	20.988	0.025	0.025	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.012	-0.016	24.311	0.019	0.019	0.000	0.000	0.000	0.000
217	A	243	GLY	0	0.031	0.016	23.702	0.015	0.015	0.000	0.000	0.000	0.000
218	A	244	ARG	1	0.900	0.959	24.614	0.149	0.149	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.062	-0.036	26.228	0.013	0.013	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.055	-0.008	27.667	0.010	0.010	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.018	0.012	27.253	0.010	0.010	0.000	0.000	0.000	0.000
222	A	248	GLU	-1	-0.957	-0.979	29.305	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	249	GLY	0	-0.010	0.001	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	250	GLY	0	-0.041	-0.012	34.016	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	251	LEU	0	0.062	0.003	32.512	0.005	0.005	0.000	0.000	0.000	0.000
226	A	252	LYS	1	0.979	1.003	29.529	0.069	0.069	0.000	0.000	0.000	0.000
227	A	253	GLY	0	-0.043	-0.009	31.516	0.007	0.007	0.000	0.000	0.000	0.000
228	A	254	LYS	1	0.890	0.956	33.363	0.081	0.081	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.015	-0.025	31.002	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.022	0.001	29.430	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	257	PHE	0	0.032	0.016	21.448	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.008	-0.005	23.683	0.000	0.000	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.044	0.006	21.971	0.009	0.009	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.013	0.021	16.327	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.022	0.006	16.454	0.036	0.036	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.019	0.010	9.939	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.048	0.008	10.985	0.057	0.057	0.000	0.000	0.000	0.000
238	A	264	SER	0	0.008	0.008	9.474	0.043	0.043	0.000	0.000	0.000	0.000
239	A	265	VAL	0	-0.025	-0.015	12.362	0.047	0.047	0.000	0.000	0.000	0.000
240	A	266	ALA	0	0.009	0.003	15.616	0.035	0.035	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.031	0.018	16.098	0.019	0.019	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.963	-0.972	17.078	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	269	TYR	0	0.048	0.015	20.035	0.019	0.019	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.012	0.014	17.979	0.005	0.005	0.000	0.000	0.000	0.000
245	A	271	LYS	1	0.878	0.932	18.079	0.076	0.076	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.113	-0.044	22.453	0.024	0.024	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.988	-0.983	24.989	-0.073	-0.073	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.909	-0.965	24.957	-0.104	-0.104	0.000	0.000	0.000	0.000
249	A	275	VAL	0	-0.037	-0.024	21.487	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	276	GLN	0	0.041	0.011	23.526	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.072	-0.076	20.478	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	278	ILE	0	0.000	0.003	15.502	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	279	GLN	0	-0.012	0.035	16.511	0.020	0.020	0.000	0.000	0.000	0.000
254	A	280	PHE	0	0.009	-0.012	9.917	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	281	TRP	0	0.018	0.007	11.931	0.059	0.059	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.815	-0.919	5.194	-2.496	-2.448	-0.001	0.000	-0.046	0.000
257	A	283	PRO	0	0.019	0.010	8.248	-0.120	-0.120	0.000	0.000	0.000	0.000
258	A	284	ALA	0	0.062	0.036	3.727	-0.083	0.045	0.002	-0.025	-0.105	0.000
259	A	285	VAL	0	-0.026	-0.017	5.855	0.034	0.034	0.000	0.000	0.000	0.000
260	A	286	ALA	0	-0.008	-0.002	7.739	0.249	0.249	0.000	0.000	0.000	0.000
261	A	287	GLY	0	0.036	0.021	9.127	0.187	0.187	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.004	-0.006	6.469	0.203	0.203	0.000	0.000	0.000	0.000
263	A	289	ALA	0	0.010	-0.008	9.554	0.236	0.236	0.000	0.000	0.000	0.000
264	A	290	MET	0	-0.004	0.010	12.730	0.164	0.164	0.000	0.000	0.000	0.000
265	A	291	ASN	0	0.007	0.007	11.991	0.192	0.192	0.000	0.000	0.000	0.000
266	A	292	MET	0	-0.040	-0.019	12.265	0.057	0.057	0.000	0.000	0.000	0.000
267	A	293	LEU	0	0.023	-0.003	14.999	0.086	0.086	0.000	0.000	0.000	0.000
268	A	294	ALA	0	0.029	0.028	17.416	0.056	0.056	0.000	0.000	0.000	0.000
269	A	295	VAL	0	0.012	-0.001	16.658	0.048	0.048	0.000	0.000	0.000	0.000
270	A	296	ALA	0	0.002	0.011	19.030	0.041	0.041	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.022	0.011	20.808	0.033	0.033	0.000	0.000	0.000	0.000
272	A	298	LEU	0	-0.001	0.014	20.917	0.028	0.028	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.944	-0.932	22.046	-0.101	-0.101	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.786	0.872	24.147	0.149	0.149	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.928	0.984	20.980	0.195	0.195	0.000	0.000	0.000	0.000
276	A	302	ASN	0	0.086	0.058	25.256	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.974	-0.956	26.992	-0.153	-0.153	0.000	0.000	0.000	0.000
278	A	304	GLN	0	-0.033	-0.030	22.806	0.014	0.014	0.000	0.000	0.000	0.000
279	A	305	ILE	0	-0.049	-0.016	21.845	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	306	LYS	1	0.969	0.992	23.974	0.177	0.177	0.000	0.000	0.000	0.000
281	A	307	ALA	0	0.031	0.001	24.331	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	308	GLY	0	-0.063	-0.039	24.406	0.016	0.016	0.000	0.000	0.000	0.000
283	A	309	LEU	0	-0.052	-0.005	19.874	0.003	0.003	0.000	0.000	0.000	0.000
284	A	310	ASN	0	0.019	-0.001	16.780	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.034	-0.002	13.958	0.019	0.019	0.000	0.000	0.000	0.000
286	A	312	GLY	0	-0.023	-0.033	13.742	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	313	LEU	0	0.008	0.024	8.676	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	314	PRO	0	-0.016	-0.026	8.658	0.168	0.168	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.058	0.034	11.553	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	316	TYR	0	-0.005	-0.012	11.298	0.093	0.093	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.914	-0.963	14.248	-0.478	-0.478	0.000	0.000	0.000	0.000
292	A	318	SER	0	-0.038	-0.026	17.298	0.053	0.053	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.004	0.016	17.961	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.025	-0.008	21.724	0.041	0.041	0.000	0.000	0.000	0.000
295	A	321	ALA	0	0.041	0.017	24.468	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	322	PRO	0	-0.055	-0.024	26.119	0.018	0.018	0.000	0.000	0.000	0.000
297	A	323	ASP	-1	-0.841	-0.913	29.291	-0.163	-0.163	0.000	0.000	0.000	0.000
298	A	324	ALA	0	-0.013	-0.010	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.063	-0.036	33.866	0.005	0.005	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.911	0.959	29.222	0.200	0.200	0.000	0.000	0.000	0.000
301	A	327	PRO	0	0.029	0.023	29.077	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	328	ASN	0	-0.052	-0.027	26.342	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	329	LEU	0	0.022	0.021	23.696	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.038	-0.026	20.982	0.011	0.011	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.008	0.029	20.322	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.017	0.034	17.555	0.021	0.021	0.000	0.000	0.000	0.000
307	A	333	ALA	0	-0.022	-0.043	17.284	0.058	0.058	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.008	0.003	16.586	-0.038	-0.038	0.000	0.000	0.000	0.000
309	A	335	TRP	0	-0.030	-0.011	14.692	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	336	VAL	0	-0.019	-0.005	11.444	0.038	0.038	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.033	0.024	14.827	0.003	0.003	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.023	-0.013	14.067	0.013	0.013	0.000	0.000	0.000	0.000
313	A	339	THR	0	0.055	0.011	17.282	0.018	0.018	0.000	0.000	0.000	0.000
314	A	340	LYS	1	0.839	0.917	17.457	0.142	0.142	0.000	0.000	0.000	0.000
315	A	341	GLU	-1	-0.845	-0.928	14.373	-0.162	-0.162	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.063	-0.028	10.658	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	343	MET	0	0.000	0.009	8.805	0.013	0.013	0.000	0.000	0.000	0.000
318	A	344	ASP	-1	-0.926	-0.954	4.886	-0.546	-0.400	-0.001	-0.003	-0.142	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)