FMO DATABASE

FMODB ID: 9M8R2

Calculation Name: 2EBD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EBD

Chain ID: A

ChEMBL ID:

UniProt ID: O67185

Base Structure: X-ray

Registration Date: 2023-09-27

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4599359.025415
FMO2-HF: Nuclear repulsion	4480361.519901
FMO2-HF: Total energy	-118997.505514
FMO2-MP2: Total energy	-119343.326965

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:1:MET)

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

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.
-19.419	-14.413	16.475	-7.123	-14.353	-0.046

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : 0.002

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	3	THR	0	-0.036	-0.042	3.448	-1.901	0.642	0.050	-1.096	-1.497	0.007
4	A	4	LYS	1	0.808	0.891	6.413	3.096	3.096	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.018	0.005	8.030	0.276	0.276	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.008	-0.006	10.873	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.031	0.026	13.227	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.052	-0.047	16.629	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.003	-0.004	19.000	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.004	-0.006	22.769	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.083	-0.071	25.905	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.037	0.019	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.036	-0.019	31.957	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.830	0.901	35.618	0.193	0.193	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.062	-0.030	38.241	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.002	-0.009	37.809	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.016	0.018	39.515	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.010	-0.029	40.235	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.006	-0.039	40.066	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.032	0.019	43.260	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.830	-0.883	44.653	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.019	0.006	41.259	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.901	-0.957	45.857	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.817	0.915	48.964	0.093	0.093	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.082	-0.018	46.726	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.002	-0.004	45.914	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.854	-0.912	49.267	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.033	-0.023	44.597	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.024	-0.019	46.342	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.702	-0.833	42.614	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.836	-0.876	43.008	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.068	0.032	43.389	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.022	0.009	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.001	0.003	38.757	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.029	-0.013	38.391	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.841	0.934	39.289	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.021	-0.015	35.467	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.027	0.010	34.085	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.049	-0.004	34.229	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.791	0.893	36.036	0.114	0.114	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.868	-0.922	36.244	-0.150	-0.150	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.816	0.921	35.288	0.135	0.135	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.845	0.900	33.967	0.192	0.192	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.043	0.019	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.016	-0.017	35.925	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.836	0.905	37.929	0.145	0.145	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.788	-0.865	40.661	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.790	-0.860	35.814	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.045	0.018	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.054	0.034	30.682	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.022	-0.016	31.667	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.030	0.007	31.521	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.007	0.006	30.924	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.040	0.017	27.484	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.011	-0.025	26.801	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.025	-0.018	27.732	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.026	24.966	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.039	0.010	23.035	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.885	0.951	23.120	0.293	0.293	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.828	-0.900	23.857	-0.416	-0.416	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.020	0.019	19.460	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.024	-0.002	19.083	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.909	0.964	20.348	0.361	0.361	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.793	-0.855	18.750	-0.587	-0.587	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.030	-0.007	16.010	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.082	-0.041	16.445	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	0.014	15.137	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.020	0.003	18.591	0.065	0.065	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.012	-0.025	20.222	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.860	-0.938	21.717	-0.415	-0.415	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.896	-0.933	16.917	-0.703	-0.703	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.059	-0.018	16.586	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.753	-0.867	14.297	-0.946	-0.946	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.079	-0.042	16.819	0.070	0.070	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.024	-0.009	18.741	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.012	0.010	18.197	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.020	22.167	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.015	0.004	23.187	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.010	-0.024	25.154	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.030	-0.026	28.773	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.010	0.013	31.853	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.043	0.025	32.463	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.011	0.010	33.767	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.928	0.961	35.987	0.225	0.225	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.987	1.001	36.322	0.153	0.153	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.027	0.025	35.395	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.005	-0.017	33.109	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.032	0.017	28.999	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.021	-0.021	30.123	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.014	0.009	25.854	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.018	0.003	27.507	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.045	-0.021	29.568	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.019	-0.003	26.397	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.039	-0.014	25.644	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.000	0.001	27.521	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.086	-0.048	30.785	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.057	-0.030	24.105	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.870	0.932	27.171	0.260	0.260	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.058	0.048	23.585	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.920	0.942	25.451	0.286	0.286	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.018	0.002	25.941	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.003	0.020	20.778	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.008	0.009	20.376	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.054	0.013	22.317	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.062	-0.032	21.068	0.045	0.045	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.703	-0.838	25.254	-0.366	-0.366	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.045	-0.023	22.048	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.013	0.003	26.425	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.046	0.020	24.751	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.052	0.027	26.645	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.006	0.011	26.322	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.024	-0.013	22.754	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.007	0.001	21.691	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.078	0.017	17.018	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.013	-0.001	17.004	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.023	-0.007	17.017	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.005	-0.005	18.384	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.031	-0.012	12.685	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.834	-0.898	13.684	-0.891	-0.891	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.016	0.016	14.270	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.003	-0.009	14.486	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.783	-0.855	8.693	-2.518	-2.518	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.004	0.001	10.774	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.035	-0.010	12.746	0.105	0.105	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.003	0.018	7.348	0.047	0.047	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.791	0.884	4.910	3.127	3.127	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.071	-0.057	8.654	0.289	0.289	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.012	-0.011	10.230	0.178	0.178	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.870	0.943	11.187	0.583	0.583	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.024	0.024	12.565	0.099	0.099	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.845	0.930	9.078	1.709	1.709	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.005	-0.004	10.387	-0.598	-0.598	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.006	13.182	0.170	0.170	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.018	0.007	15.491	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.006	-0.003	16.121	0.046	0.046	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.021	19.075	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.028	0.025	22.375	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.043	-0.036	24.158	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.695	-0.822	27.885	-0.287	-0.287	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.837	0.923	30.995	0.195	0.195	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.021	31.698	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.021	-0.045	35.587	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.944	-0.973	38.100	-0.191	-0.191	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.011	0.008	37.154	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.037	-0.006	38.022	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.759	-0.859	40.519	-0.110	-0.110	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.053	-0.063	40.434	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.910	-0.942	45.452	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.801	-0.883	43.782	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.885	0.930	44.354	0.076	0.076	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.102	-0.048	42.189	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.054	-0.062	39.557	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.038	-0.016	39.292	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.000	-0.002	39.887	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.049	-0.013	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.017	-0.007	33.301	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.038	0.019	33.703	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.777	-0.842	33.069	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.006	-0.027	30.530	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.049	-0.027	27.135	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.045	0.021	23.714	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.044	-0.022	21.145	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.006	-0.010	15.569	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.029	0.019	14.776	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.016	-0.009	11.043	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.000	-0.021	8.324	0.160	0.160	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.882	0.941	4.304	2.296	2.369	-0.001	-0.014	-0.057	0.000
168	A	168	SER	0	-0.083	-0.051	4.141	1.925	2.753	-0.001	-0.408	-0.419	0.001
169	A	169	GLU	-1	-0.878	-0.956	2.036	-9.942	-11.487	8.649	-4.048	-3.055	-0.022
170	A	170	ASP	-1	-0.809	-0.891	2.551	3.075	0.718	1.803	2.593	-2.038	-0.007
171	A	171	LYS	1	0.983	0.974	2.499	-7.462	-5.750	2.907	-2.071	-2.548	-0.012
172	A	172	SER	0	-0.043	-0.005	3.740	0.625	1.013	0.017	0.165	-0.570	-0.001
173	A	173	ASP	-1	-0.759	-0.875	2.325	-11.777	-9.755	2.744	-1.890	-2.877	-0.016
174	A	174	ILE	0	0.000	0.002	4.079	1.075	1.282	0.000	-0.023	-0.182	0.000
175	A	175	LEU	0	-0.060	-0.030	3.751	-0.505	-0.213	0.011	-0.063	-0.240	0.000
176	A	176	ALA	0	-0.011	-0.005	6.303	0.219	0.219	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.044	-0.032	9.807	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.844	0.909	12.916	0.301	0.301	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.005	0.019	16.218	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.063	-0.060	19.621	0.022	0.022	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.017	-0.003	23.282	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.877	-0.891	26.849	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.030	30.366	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.066	-0.058	33.209	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.026	-0.023	32.322	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.925	-0.958	34.987	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.845	-0.924	35.882	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.052	-0.030	34.143	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.056	-0.036	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.004	0.000	34.490	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.023	0.020	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.743	-0.860	39.150	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.019	-0.027	42.648	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	CYS	0	-0.084	-0.035	44.836	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.013	40.627	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.042	-0.011	39.720	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.009	-0.011	35.509	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.740	0.850	38.667	0.130	0.130	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.016	0.004	36.157	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.829	0.919	38.091	0.105	0.105	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.045	0.018	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.927	0.959	36.746	0.073	0.073	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.809	-0.912	37.013	-0.095	-0.095	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.064	0.038	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.015	-0.005	32.500	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.884	0.937	32.026	0.093	0.093	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.007	0.004	30.356	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.079	0.032	28.283	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.025	-0.010	27.099	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.804	0.869	25.867	0.081	0.081	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.022	-0.008	26.001	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.001	-0.004	22.802	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.772	-0.863	21.744	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.815	-0.881	21.614	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.000	0.007	18.667	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.027	-0.014	17.426	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.865	0.909	16.787	0.047	0.047	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.761	-0.834	17.113	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.048	-0.021	12.791	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	-0.015	12.173	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.811	-0.895	12.656	0.121	0.121	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.878	0.949	9.533	0.214	0.214	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.044	-0.021	8.307	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.017	0.000	8.930	0.145	0.145	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.022	-0.002	9.477	0.029	0.029	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.810	0.879	12.165	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.019	0.001	15.709	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.873	-0.944	18.089	0.061	0.061	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.888	-0.932	13.430	0.287	0.287	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.030	-0.004	14.076	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.068	-0.026	13.916	0.028	0.028	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.001	15.343	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.008	0.008	15.993	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.017	-0.018	16.856	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.007	0.012	19.416	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.034	0.003	21.639	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.013	0.004	24.152	0.045	0.045	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.005	-0.005	27.256	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.014	-0.032	29.800	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.063	0.037	30.273	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.856	0.921	30.642	0.094	0.094	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.008	0.006	27.750	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.035	0.024	25.161	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.038	-0.013	26.645	0.013	0.013	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.089	0.042	28.663	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.018	-0.002	22.578	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.001	0.004	24.069	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.847	-0.914	25.150	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.777	0.891	26.856	0.073	0.073	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.007	0.004	20.273	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.041	-0.016	22.342	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.005	0.009	19.050	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.001	-0.003	22.438	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.800	0.877	23.883	0.068	0.068	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.872	-0.951	24.677	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.816	0.915	18.284	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.018	-0.014	20.241	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.004	0.008	21.326	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.030	-0.027	23.160	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.034	-0.025	25.663	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.013	0.025	28.322	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.008	-0.002	29.658	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.861	0.917	28.237	0.232	0.232	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.074	-0.057	28.480	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.062	0.035	32.405	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.001	-0.006	30.253	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.022	0.005	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.001	-0.050	28.317	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.023	-0.010	24.880	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.008	0.003	23.942	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.021	0.009	24.761	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.036	0.009	18.581	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.006	0.013	19.787	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.010	-0.004	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.019	-0.007	22.022	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.017	0.006	15.164	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	HIS	1	0.765	0.873	19.244	0.476	0.476	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.736	-0.841	21.112	-0.242	-0.242	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.002	0.009	19.316	0.021	0.021	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.017	-0.007	16.216	0.016	0.016	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.805	0.887	19.675	0.444	0.444	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.877	-0.934	23.359	-0.191	-0.191	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	-0.003	21.617	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.801	0.894	20.351	0.225	0.225	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.004	0.007	14.286	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.853	0.913	14.826	0.042	0.042	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.827	0.884	10.230	1.126	1.126	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.016	-0.007	9.087	0.156	0.156	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.781	-0.857	9.738	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.018	-0.007	8.136	-0.154	-0.154	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.005	-0.006	10.667	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.026	0.015	11.908	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.010	0.009	13.274	0.045	0.045	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.005	-0.022	16.597	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.021	-0.005	19.399	0.011	0.011	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.023	0.025	22.705	0.011	0.011	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.041	-0.018	25.928	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.032	0.008	28.401	0.011	0.011	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.004	0.002	30.277	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.029	-0.008	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.036	0.035	25.297	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	TRP	0	-0.009	-0.026	23.105	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.053	0.013	19.829	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.020	-0.015	16.303	0.027	0.027	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.017	0.006	11.476	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.001	0.018	9.635	0.063	0.063	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.004	-0.002	7.290	-0.208	-0.208	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.897	0.955	2.581	-1.728	-0.885	0.296	-0.268	-0.870	0.004
309	A	309	TYR	0	0.031	-0.001	6.659	-0.366	-0.366	0.000	0.000	0.000	0.000

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