FMO DATABASE

FMODB ID: 4J2MN

Calculation Name: 3KH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KH8

Chain ID: A

ChEMBL ID:

UniProt ID: E3T2G3

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4179298.589569
FMO2-HF: Nuclear repulsion	4065323.299754
FMO2-HF: Total energy	-113975.289815
FMO2-MP2: Total energy	-114307.569423

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-2.12	1.9	0.537	-1.39	-3.167	0.003

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.006

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	5	VAL	0	0.057	0.023	3.799	-0.747	0.850	0.000	-0.616	-0.981	0.002
4	A	6	ASP	-1	-0.802	-0.884	5.856	-0.192	-0.192	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.811	0.896	6.461	-0.966	-0.966	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.002	0.004	3.413	-0.233	-0.005	0.004	-0.050	-0.182	0.000
7	A	9	LEU	0	-0.054	-0.027	7.493	0.065	0.065	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.011	0.006	10.533	0.013	0.013	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.020	0.008	10.042	0.065	0.065	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.004	-0.006	12.024	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.860	-0.896	15.454	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.023	0.015	17.942	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.005	-0.023	19.641	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.027	-0.014	22.201	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.005	0.001	25.365	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.019	-0.006	28.185	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.014	-0.009	30.016	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.055	-0.017	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.010	0.002	36.009	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.065	0.025	39.482	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.984	0.997	39.606	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.762	-0.885	36.113	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.040	-0.004	36.879	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.027	0.032	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.045	-0.026	37.122	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.021	0.009	31.608	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.011	0.013	36.457	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.032	0.013	39.211	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.001	0.006	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.078	-0.044	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.043	-0.014	36.493	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.790	-0.864	40.113	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.084	-0.064	42.077	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.864	-0.937	45.134	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.085	0.044	45.859	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLN	0	0.000	0.010	44.065	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.080	-0.065	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.080	-0.053	42.867	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.006	0.002	45.409	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.849	-0.941	46.403	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.062	-0.025	47.555	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.846	-0.928	48.671	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.964	-0.979	50.014	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.824	0.913	47.472	0.025	0.025	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.023	0.020	43.114	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.041	-0.040	41.535	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.020	0.014	37.136	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.004	-0.010	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.021	0.003	35.391	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.036	-0.012	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.041	0.014	30.570	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.047	0.006	29.072	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.039	-0.020	26.136	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.045	-0.015	25.959	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.016	0.032	27.780	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.008	-0.005	22.275	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.081	-0.035	22.848	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.815	0.888	25.595	0.018	0.018	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.055	0.035	27.628	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.037	-0.041	28.299	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.011	0.024	30.900	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.058	-0.054	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.877	-0.916	34.399	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.067	-0.048	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.014	0.012	26.520	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.021	-0.022	26.652	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.001	0.018	20.510	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.050	-0.024	18.834	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.089	0.020	21.571	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.893	-0.946	20.748	0.025	0.025	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.030	-0.022	19.670	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.080	-0.037	18.058	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.043	-0.011	16.521	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.013	0.015	15.141	0.016	0.016	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.018	-0.003	9.711	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.003	0.006	7.590	0.044	0.044	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.761	-0.871	8.166	1.063	1.063	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.014	-0.012	5.546	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.062	-0.023	3.526	-0.170	0.196	0.008	-0.159	-0.215	-0.001
80	A	82	PRO	0	0.001	-0.010	2.651	-0.347	0.516	0.259	-0.344	-0.778	0.002
81	A	83	SER	0	0.026	0.003	4.912	0.035	0.044	-0.001	-0.003	-0.005	0.000
82	A	84	PHE	0	-0.045	-0.010	8.154	0.013	0.013	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.051	0.033	10.181	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.059	-0.008	13.715	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.045	0.046	15.907	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.026	-0.016	13.321	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.040	-0.009	12.337	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.009	0.001	15.126	0.032	0.032	0.000	0.000	0.000	0.000
89	A	91	HIS	1	0.864	0.928	17.048	0.114	0.114	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.041	0.023	18.170	0.014	0.014	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.951	-0.984	18.706	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.001	-0.009	20.541	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	SER	0	0.004	0.004	22.915	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.001	-0.002	24.499	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.840	-0.901	27.273	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.024	0.009	29.391	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.042	-0.008	29.633	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.803	0.872	33.845	0.029	0.029	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.015	-0.007	35.291	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.020	-0.003	32.828	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.793	-0.858	36.881	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.041	0.022	39.806	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.030	-0.034	42.094	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.021	-0.032	39.437	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.001	0.009	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.011	-0.007	33.651	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.029	0.003	31.041	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.028	0.017	27.413	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.014	0.005	25.749	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.830	0.907	22.599	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.017	-0.010	18.041	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.881	0.917	13.677	0.121	0.121	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.014	0.012	9.792	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.057	-0.029	13.130	0.020	0.020	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.031	-0.062	12.169	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.018	0.003	4.335	-0.110	-0.006	-0.001	-0.008	-0.094	0.000
117	A	119	TYR	0	0.005	-0.007	8.110	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.679	-0.839	7.754	-0.593	-0.593	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.855	0.932	9.587	0.444	0.444	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.013	0.000	11.409	0.059	0.059	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.940	0.951	12.719	0.232	0.232	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.026	0.015	10.956	0.047	0.047	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.051	0.052	6.637	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.051	-0.021	9.612	0.091	0.091	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.022	0.023	9.794	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.804	-0.864	11.474	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.060	0.021	13.889	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.011	-0.009	15.723	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.025	-0.019	18.847	0.012	0.012	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.011	0.000	21.604	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.060	0.026	24.930	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.898	-0.957	28.146	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.713	-0.842	30.946	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.015	0.016	34.231	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.084	-0.052	36.775	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.026	0.023	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.006	-0.028	29.893	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.019	0.009	31.236	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.009	-0.001	29.506	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.803	0.894	23.611	0.096	0.096	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.017	-0.001	23.161	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.020	-0.019	18.581	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.011	0.003	18.084	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.046	0.024	16.360	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.032	-0.021	13.799	0.046	0.046	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.032	-0.016	13.310	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.035	0.010	8.910	0.042	0.042	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.904	0.962	11.206	0.107	0.107	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.020	-0.003	12.266	0.011	0.011	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.035	-0.009	5.152	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.061	-0.032	7.466	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.009	0.000	5.949	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.088	-0.063	2.764	-0.923	-0.161	0.269	-0.199	-0.833	0.000
154	A	156	GLU	-1	-0.881	-0.937	4.679	-0.590	-0.499	-0.001	-0.011	-0.079	0.000
155	A	157	GLY	0	-0.036	-0.013	6.601	-0.267	-0.267	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.830	0.901	8.617	0.773	0.773	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.057	0.005	10.777	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.859	0.939	13.399	0.244	0.244	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.942	0.970	17.080	0.154	0.154	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.009	0.016	16.088	0.021	0.021	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.014	0.010	19.999	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.034	0.017	23.107	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.975	0.983	20.889	0.178	0.178	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.022	0.028	25.216	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.038	-0.026	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.012	0.023	30.411	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.035	0.022	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.879	0.926	32.665	0.084	0.084	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.773	0.870	38.507	0.058	0.058	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.036	0.017	40.632	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.038	-0.017	39.641	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.773	-0.843	41.686	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.014	0.005	42.633	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.023	-0.031	41.653	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.770	-0.857	41.652	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.829	-0.896	41.209	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.048	0.035	39.217	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.872	0.929	40.445	0.031	0.031	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.010	-0.016	36.713	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.050	0.020	40.058	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.015	-0.009	39.261	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	HIS	0	0.047	0.016	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.021	-0.014	36.281	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.037	0.009	32.499	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.032	-0.027	33.745	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.029	0.029	36.197	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	TYR	0	0.040	0.002	29.248	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.881	0.932	30.734	0.019	0.019	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.002	0.010	31.612	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.011	-0.006	31.620	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.008	0.001	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.823	-0.900	25.568	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.067	0.025	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.025	0.013	22.811	0.008	0.008	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.092	0.038	26.513	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.040	0.024	23.931	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	HIS	1	0.743	0.855	25.995	0.051	0.051	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.055	-0.039	30.108	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.814	-0.891	30.621	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.000	-0.029	31.426	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.779	-0.862	32.389	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.009	-0.007	26.283	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.029	-0.017	27.532	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.833	0.901	28.753	0.017	0.017	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.044	-0.014	25.899	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.068	-0.027	23.311	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.007	0.007	25.493	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.065	-0.036	25.482	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.852	0.930	30.426	0.048	0.048	0.000	0.000	0.000	0.000
210	A	212	GLN	0	0.010	0.010	33.158	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.046	0.017	31.022	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.002	0.014	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	0.012	-0.007	29.873	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.060	-0.029	27.932	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.060	0.028	26.614	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.018	-0.002	24.792	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.015	0.019	28.348	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.001	-0.003	30.479	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.012	0.003	27.269	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.043	0.029	30.928	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.009	-0.002	33.637	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.001	0.000	33.168	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	0.009	-0.020	32.867	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.775	0.880	35.425	0.040	0.040	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.012	0.017	38.652	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.001	-0.017	34.596	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	PHE	0	0.000	-0.018	38.922	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.865	0.917	40.478	0.038	0.038	0.000	0.000	0.000	0.000
229	A	231	GLN	0	-0.056	-0.018	42.136	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.024	-0.024	40.111	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	CYS	0	-0.045	-0.006	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.010	0.010	43.002	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.042	0.030	45.440	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.813	-0.908	44.271	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.026	0.009	39.488	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.010	0.000	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.773	0.880	40.161	0.035	0.035	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.042	0.019	32.933	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.864	0.942	34.904	0.044	0.044	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.004	-0.008	29.850	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.002	0.008	29.370	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.770	0.864	24.512	0.118	0.118	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.011	0.005	25.456	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.827	0.917	22.829	0.120	0.120	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.020	-0.015	22.769	0.014	0.014	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.066	-0.048	23.507	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.032	-0.040	25.846	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.032	0.026	26.877	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	CYS	0	0.032	0.027	28.720	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.008	-0.008	31.232	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	PRO	0	-0.010	0.002	33.490	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.024	0.016	36.576	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.722	-0.816	35.417	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.025	-0.043	39.091	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.031	-0.007	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	GLN	0	-0.007	-0.022	37.844	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.030	-0.022	35.924	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.914	0.970	35.783	0.066	0.066	0.000	0.000	0.000	0.000
259	A	261	MET	0	-0.004	-0.013	36.901	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	TRP	0	-0.052	-0.029	35.616	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.018	0.000	38.375	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.854	-0.937	36.522	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.026	0.027	39.451	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.044	-0.044	39.247	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.042	0.034	39.393	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.842	0.921	32.212	0.081	0.081	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.011	0.014	35.960	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.048	-0.022	32.012	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	PHE	0	0.013	-0.004	30.933	0.004	0.004	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.029	-0.022	31.455	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.024	0.015	32.315	0.005	0.005	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.010	-0.019	32.805	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.010	0.011	34.469	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.863	0.907	36.596	0.038	0.038	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.801	-0.878	39.814	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.742	0.836	32.547	0.060	0.060	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.019	0.027	36.995	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.028	0.002	32.735	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.035	0.010	30.008	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.033	0.024	29.505	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	VAL	0	-0.017	-0.006	27.912	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.743	-0.857	27.238	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.031	-0.034	27.099	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.027	0.021	27.776	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.805	-0.891	29.317	-0.098	-0.098	0.000	0.000	0.000	0.000
286	A	288	PHE	0	0.010	-0.006	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.008	0.011	32.516	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.022	0.009	35.182	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.009	-0.006	38.586	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.053	0.027	41.439	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.768	-0.886	43.981	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.006	0.006	47.537	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.062	-0.041	45.117	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	ALA	0	-0.013	0.011	46.480	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	ARG	1	0.934	0.979	46.838	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)