FMO DATABASE

FMODB ID: Q128Y

Calculation Name: 3MV3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MV3

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4243219.902912
FMO2-HF: Nuclear repulsion	4126564.724249
FMO2-HF: Total energy	-116655.178663
FMO2-MP2: Total energy	-116999.599376

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-3.668	2.755	2.501	-3.383	-5.537	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.026

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	B	3	TYR	0	-0.032	-0.056	3.889	0.348	1.876	-0.007	-0.648	-0.873	0.001
4	B	4	PHE	0	0.044	0.023	2.931	0.559	2.132	0.212	-0.468	-1.317	0.000
5	B	5	ASN	0	-0.024	-0.026	4.851	0.814	0.969	-0.001	-0.013	-0.140	0.000
6	B	6	ILE	0	-0.006	0.011	7.565	0.497	0.497	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.862	0.938	6.374	2.052	2.052	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.005	-0.016	8.261	0.394	0.394	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.017	-0.003	10.246	0.376	0.376	0.000	0.000	0.000	0.000
10	B	10	TYR	0	0.015	0.006	12.636	0.152	0.152	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.026	-0.034	11.137	0.182	0.182	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.009	-0.019	13.971	0.099	0.099	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.026	0.012	16.368	0.067	0.067	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.014	0.023	15.103	0.091	0.091	0.000	0.000	0.000	0.000
15	B	15	PHE	0	0.043	-0.002	17.291	-0.069	-0.069	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.040	0.021	18.557	-0.050	-0.050	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.009	-0.002	14.618	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.047	-0.019	13.899	-0.140	-0.140	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.044	0.023	14.425	-0.128	-0.128	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.034	-0.026	16.485	-0.051	-0.051	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.808	-0.877	10.402	-1.273	-1.273	0.000	0.000	0.000	0.000
22	B	22	ILE	0	0.015	0.016	12.160	-0.194	-0.194	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.847	-0.901	13.923	-0.724	-0.724	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.783	0.880	11.066	1.178	1.178	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.006	0.018	7.617	0.139	0.139	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.058	-0.041	13.581	0.104	0.104	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.899	0.949	17.354	0.510	0.510	0.000	0.000	0.000	0.000
28	B	28	VAL	0	0.020	0.014	12.412	0.088	0.088	0.000	0.000	0.000	0.000
29	B	29	THR	0	-0.052	-0.033	14.077	-0.087	-0.087	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.758	-0.849	9.372	-1.563	-1.563	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.063	-0.048	12.762	0.069	0.069	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.061	0.029	7.913	0.116	0.116	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.044	-0.021	9.726	0.054	0.054	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.080	-0.033	12.210	0.109	0.109	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.032	0.014	13.484	0.071	0.071	0.000	0.000	0.000	0.000
36	B	36	TYR	0	0.009	-0.024	10.526	0.076	0.076	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.802	0.901	14.314	0.739	0.739	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.010	-0.006	16.677	0.072	0.072	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.936	0.964	16.284	0.543	0.543	0.000	0.000	0.000	0.000
40	B	40	THR	0	-0.032	-0.027	16.139	0.031	0.031	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.077	-0.047	18.740	0.040	0.040	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.013	0.002	21.920	0.035	0.035	0.000	0.000	0.000	0.000
43	B	43	ALA	0	-0.059	-0.013	20.643	0.033	0.033	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.047	-0.032	21.153	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.017	0.010	24.708	0.009	0.009	0.000	0.000	0.000	0.000
46	B	46	GLN	0	-0.118	-0.067	26.871	0.030	0.030	0.000	0.000	0.000	0.000
47	B	47	TYR	0	0.025	0.003	22.340	-0.038	-0.038	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.044	-0.026	24.612	0.037	0.037	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.028	0.021	24.130	-0.027	-0.027	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.052	-0.021	18.691	0.010	0.010	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.803	-0.898	21.892	-0.403	-0.403	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.056	0.057	24.425	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.095	-0.054	25.474	0.033	0.033	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.012	-0.032	20.898	0.012	0.012	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.883	0.936	22.943	0.222	0.222	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.081	0.037	16.415	0.010	0.010	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.060	0.033	20.999	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.898	0.941	22.020	0.243	0.243	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.001	0.012	22.708	0.020	0.020	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.018	0.012	18.725	0.010	0.010	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.810	-0.903	23.278	-0.309	-0.309	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.048	-0.019	26.669	0.016	0.016	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.005	0.001	23.567	0.005	0.005	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.024	0.003	25.281	0.010	0.010	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.065	-0.029	27.862	0.012	0.012	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.028	-0.016	28.947	0.014	0.014	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.000	-0.003	26.446	0.010	0.010	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.958	-0.955	30.469	-0.186	-0.186	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.129	-0.063	33.678	0.015	0.015	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.892	0.933	34.644	0.113	0.113	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.006	0.003	34.908	0.013	0.013	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.050	0.027	30.912	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.882	-0.941	32.536	-0.125	-0.125	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.934	-0.982	33.162	-0.158	-0.158	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.006	0.000	26.270	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.748	-0.869	29.044	-0.125	-0.125	0.000	0.000	0.000	0.000
77	B	77	ASN	0	-0.027	-0.011	30.736	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.085	-0.036	30.217	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.070	-0.045	24.677	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.904	0.930	27.744	0.114	0.114	0.000	0.000	0.000	0.000
81	B	81	ASP	-1	-0.946	-0.977	29.967	-0.093	-0.093	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.766	0.920	25.624	0.198	0.198	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.014	0.006	24.166	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.102	-0.067	22.367	0.004	0.004	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.033	0.024	16.012	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	PRO	0	0.082	0.035	15.101	0.005	0.005	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.017	-0.034	10.188	0.039	0.039	0.000	0.000	0.000	0.000
88	B	88	GLU	-1	-0.863	-0.937	17.187	-0.251	-0.251	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.030	0.023	20.726	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	TYR	0	0.062	0.036	17.547	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.047	-0.009	20.233	0.012	0.012	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.004	0.003	22.649	0.017	0.017	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.059	0.034	23.381	0.014	0.014	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.028	-0.014	22.413	0.012	0.012	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.009	-0.007	25.044	0.011	0.011	0.000	0.000	0.000	0.000
96	B	96	GLN	0	-0.010	-0.024	28.181	0.014	0.014	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.007	0.002	27.240	0.011	0.011	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.054	-0.021	27.012	0.009	0.009	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.075	-0.030	30.579	0.008	0.008	0.000	0.000	0.000	0.000
100	B	100	GLY	0	-0.031	-0.008	32.556	0.009	0.009	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.931	-0.959	32.556	-0.081	-0.081	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.004	-0.019	29.323	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.862	-0.922	29.778	-0.053	-0.053	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.852	0.928	30.401	0.106	0.106	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.010	-0.010	26.752	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.012	0.005	25.407	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.973	-0.981	25.719	-0.060	-0.060	0.000	0.000	0.000	0.000
108	B	108	THR	0	-0.025	-0.024	24.586	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	CYS	0	-0.072	-0.037	21.796	-0.022	-0.022	0.000	0.000	0.000	0.000
110	B	110	VAL	0	-0.024	-0.014	21.442	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.793	-0.876	22.567	-0.109	-0.109	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.017	-0.017	20.327	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	113	ILE	0	-0.052	-0.030	18.014	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.909	-0.954	18.420	0.011	0.011	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.151	-0.076	18.047	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.917	-0.963	16.499	0.086	0.086	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.826	-0.901	11.202	0.424	0.424	0.000	0.000	0.000	0.000
118	B	118	ALA	0	-0.041	0.000	11.790	-0.048	-0.048	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.841	-0.909	9.608	-0.953	-0.953	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.068	0.032	11.185	-0.024	-0.024	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.021	0.018	12.592	0.014	0.014	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.014	0.003	11.177	0.009	0.009	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.793	-0.887	9.963	-0.857	-0.857	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.031	-0.004	13.983	0.022	0.022	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.006	0.017	15.674	0.025	0.025	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.017	-0.005	14.950	0.023	0.023	0.000	0.000	0.000	0.000
127	B	127	LEU	0	-0.007	0.007	17.432	0.021	0.021	0.000	0.000	0.000	0.000
128	B	128	ALA	0	0.031	0.011	20.208	0.019	0.019	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.049	-0.018	20.220	0.019	0.019	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.874	-0.930	20.190	-0.218	-0.218	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.009	0.001	23.246	0.012	0.012	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.025	0.009	25.359	0.011	0.011	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.069	-0.039	24.029	0.013	0.013	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.041	-0.020	26.778	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.064	-0.033	29.371	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	ASN	0	-0.061	-0.033	30.957	0.012	0.012	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.022	0.033	29.593	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	VAL	0	0.040	0.001	28.273	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.004	28.143	0.006	0.006	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.018	0.019	27.492	0.011	0.011	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.040	0.017	24.753	0.005	0.005	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.043	-0.023	23.612	0.006	0.006	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.005	-0.012	23.928	0.014	0.014	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.022	0.016	21.394	0.017	0.017	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.027	0.017	16.977	0.012	0.012	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.903	-0.954	19.660	0.151	0.151	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.095	-0.066	21.496	0.037	0.037	0.000	0.000	0.000	0.000
148	B	148	TYR	0	0.018	-0.006	12.709	-0.020	-0.020	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.015	-0.026	16.301	0.047	0.047	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.134	-0.084	17.471	0.070	0.070	0.000	0.000	0.000	0.000
151	B	151	ALA	0	-0.025	0.008	19.131	0.001	0.001	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.009	0.006	12.816	0.029	0.029	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.968	-0.980	14.286	0.542	0.542	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.937	-0.978	12.958	0.704	0.704	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.106	-0.063	8.508	0.187	0.187	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.037	0.021	8.113	0.538	0.538	0.000	0.000	0.000	0.000
157	B	157	SER	0	-0.084	-0.058	7.375	0.215	0.215	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.013	0.000	4.021	-0.631	-0.389	0.001	-0.064	-0.178	0.000
159	B	159	ASP	-1	-0.860	-0.949	2.406	-9.751	-6.910	2.295	-2.142	-2.993	-0.025
160	B	160	ASN	0	0.019	0.002	4.127	-0.345	-0.261	0.001	-0.048	-0.036	0.000
161	B	161	GLU	-1	-0.856	-0.889	7.357	0.969	0.969	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.014	0.029	6.238	0.121	0.121	0.000	0.000	0.000	0.000
163	B	163	ILE	0	-0.042	-0.009	8.787	-0.029	-0.029	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.031	0.019	11.612	0.035	0.035	0.000	0.000	0.000	0.000
165	B	165	ASN	0	0.003	-0.023	12.432	0.024	0.024	0.000	0.000	0.000	0.000
166	B	166	LEU	0	-0.042	-0.001	14.581	0.003	0.003	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.038	0.011	16.157	0.013	0.013	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.841	-0.907	17.176	0.174	0.174	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.022	-0.003	18.678	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	170	TYR	0	-0.013	-0.033	19.398	0.004	0.004	0.000	0.000	0.000	0.000
171	B	171	ILE	0	0.031	0.018	21.228	0.008	0.008	0.000	0.000	0.000	0.000
172	B	172	LYS	1	0.766	0.887	20.495	-0.134	-0.134	0.000	0.000	0.000	0.000
173	B	173	PHE	0	-0.014	0.003	24.482	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	ALA	0	0.024	0.019	26.421	0.003	0.003	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.087	-0.071	27.279	0.008	0.008	0.000	0.000	0.000	0.000
176	B	176	ASN	0	-0.006	-0.005	29.183	0.007	0.007	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.906	0.970	25.138	-0.063	-0.063	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.838	-0.958	23.686	0.148	0.148	0.000	0.000	0.000	0.000
179	B	179	THR	0	-0.036	-0.012	26.079	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	ALA	0	0.050	0.007	27.076	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.057	-0.022	25.863	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	SER	0	-0.009	0.007	20.354	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	183	ASN	0	0.047	0.024	21.432	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	184	PHE	0	0.032	0.025	22.529	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	185	TYR	0	-0.015	-0.021	21.450	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	186	TYR	0	0.030	0.025	14.578	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	187	TYR	0	0.017	-0.010	18.659	-0.036	-0.036	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.898	-0.930	21.094	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.941	-0.959	15.214	0.187	0.187	0.000	0.000	0.000	0.000
190	B	190	LEU	0	0.012	0.009	14.183	-0.038	-0.038	0.000	0.000	0.000	0.000
191	B	191	SER	0	-0.062	-0.050	17.563	-0.039	-0.039	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.095	-0.056	20.686	-0.007	-0.007	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.075	-0.036	14.307	0.015	0.015	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.021	-0.015	11.623	-0.053	-0.053	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.055	0.064	17.754	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.001	-0.015	19.126	0.010	0.010	0.000	0.000	0.000	0.000
197	B	197	TRP	0	-0.001	-0.005	22.077	0.022	0.022	0.000	0.000	0.000	0.000
198	B	198	LYS	1	0.908	0.974	18.163	0.299	0.299	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.011	-0.010	18.231	0.022	0.022	0.000	0.000	0.000	0.000
200	B	200	GLN	0	0.035	0.012	21.279	0.043	0.043	0.000	0.000	0.000	0.000
201	B	201	LEU	0	0.001	-0.010	24.819	0.020	0.020	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.022	0.033	23.283	0.015	0.015	0.000	0.000	0.000	0.000
203	B	203	LEU	0	0.021	0.005	24.246	0.020	0.020	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.036	-0.003	25.666	0.015	0.015	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.034	-0.039	27.277	0.016	0.016	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.001	0.012	24.817	0.010	0.010	0.000	0.000	0.000	0.000
207	B	207	HIS	0	0.016	0.009	28.153	0.015	0.015	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.036	-0.017	31.038	0.006	0.006	0.000	0.000	0.000	0.000
209	B	209	GLN	0	0.005	0.013	28.824	0.010	0.010	0.000	0.000	0.000	0.000
210	B	210	GLN	0	-0.054	-0.032	30.719	0.012	0.012	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.856	0.917	33.150	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	212	ASN	0	-0.017	0.008	33.420	0.003	0.003	0.000	0.000	0.000	0.000
213	B	213	ILE	0	0.035	-0.004	35.029	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	214	ALA	0	-0.034	0.001	37.504	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.811	-0.904	32.215	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.010	0.006	32.681	-0.008	-0.008	0.000	0.000	0.000	0.000
217	B	217	GLN	0	-0.050	-0.039	33.742	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.022	0.012	34.628	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.012	-0.011	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	VAL	0	0.005	0.004	31.601	-0.012	-0.012	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.901	-0.944	33.944	-0.052	-0.052	0.000	0.000	0.000	0.000
222	B	222	LEU	0	-0.056	-0.031	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.024	-0.018	27.693	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	224	LEU	0	-0.017	-0.012	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.025	0.014	32.734	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.882	-0.939	32.706	-0.125	-0.125	0.000	0.000	0.000	0.000
227	B	227	TYR	0	0.006	0.001	23.680	-0.010	-0.010	0.000	0.000	0.000	0.000
228	B	228	TYR	0	-0.043	-0.029	24.290	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.007	-0.023	29.530	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.088	-0.036	32.468	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.944	-0.987	28.958	-0.172	-0.172	0.000	0.000	0.000	0.000
232	B	232	GLN	0	-0.049	-0.033	24.690	-0.035	-0.035	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.895	0.952	27.604	0.151	0.151	0.000	0.000	0.000	0.000
234	B	234	GLU	-1	-0.767	-0.885	25.772	-0.273	-0.273	0.000	0.000	0.000	0.000
235	B	235	ASN	0	-0.024	-0.008	22.712	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.012	0.010	25.308	0.006	0.006	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.018	-0.020	28.485	0.014	0.014	0.000	0.000	0.000	0.000
238	B	238	LEU	0	-0.019	0.000	23.731	0.009	0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.000	-0.005	21.830	0.001	0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.844	0.926	28.628	0.132	0.132	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.036	0.011	31.346	0.012	0.012	0.000	0.000	0.000	0.000
242	B	242	THR	0	0.026	0.008	28.394	0.006	0.006	0.000	0.000	0.000	0.000
243	B	243	PHE	0	0.022	0.012	30.981	0.011	0.011	0.000	0.000	0.000	0.000
244	B	244	LEU	0	0.010	0.009	32.320	0.010	0.010	0.000	0.000	0.000	0.000
245	B	245	ALA	0	0.007	0.004	33.701	0.009	0.009	0.000	0.000	0.000	0.000
246	B	246	ASN	0	-0.003	-0.005	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.031	0.015	34.301	0.006	0.006	0.000	0.000	0.000	0.000
248	B	248	ILE	0	-0.007	0.014	37.092	0.007	0.007	0.000	0.000	0.000	0.000
249	B	249	THR	0	-0.061	-0.041	35.812	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.010	0.003	35.587	0.006	0.006	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.030	0.005	38.394	0.005	0.005	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.010	0.002	41.533	0.004	0.004	0.000	0.000	0.000	0.000
253	B	253	MET	0	-0.104	-0.040	36.697	0.004	0.004	0.000	0.000	0.000	0.000
254	B	254	GLN	0	-0.076	-0.039	41.542	0.002	0.002	0.000	0.000	0.000	0.000
255	B	255	GLY	0	-0.045	-0.017	44.159	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	LEU	0	-0.032	-0.008	44.257	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.898	-0.957	46.759	-0.033	-0.033	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.005	-0.011	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	259	GLU	-1	-0.815	-0.871	43.674	-0.051	-0.051	0.000	0.000	0.000	0.000
260	B	260	ASP	-1	-0.850	-0.912	44.235	-0.051	-0.051	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.059	-0.041	45.231	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	262	THR	0	-0.035	-0.032	39.580	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.041	-0.041	41.017	-0.008	-0.008	0.000	0.000	0.000	0.000
264	B	264	GLN	0	0.032	0.006	41.925	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	265	LEU	0	-0.026	-0.015	39.777	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.013	-0.010	36.128	-0.008	-0.008	0.000	0.000	0.000	0.000
267	B	267	LYS	1	0.863	0.932	38.933	0.058	0.058	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.096	-0.042	41.679	0.000	0.000	0.000	0.000	0.000	0.000
269	B	269	ASP	-1	-0.904	-0.922	36.331	-0.127	-0.127	0.000	0.000	0.000	0.000
270	B	270	HIS	0	0.053	0.023	31.560	0.000	0.000	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.849	-0.924	36.547	-0.092	-0.092	0.000	0.000	0.000	0.000
272	B	272	HIS	0	-0.012	-0.014	31.970	0.004	0.004	0.000	0.000	0.000	0.000
273	B	273	ALA	0	0.056	0.022	32.501	0.007	0.007	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.043	0.030	34.498	0.007	0.007	0.000	0.000	0.000	0.000
275	B	275	ILE	0	0.031	0.015	36.728	0.008	0.008	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.887	0.943	36.990	0.095	0.095	0.000	0.000	0.000	0.000
277	B	277	HIS	0	0.007	-0.017	36.411	0.002	0.002	0.000	0.000	0.000	0.000
278	B	278	HIS	0	-0.005	0.007	40.229	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	GLN	0	0.007	-0.003	42.501	0.005	0.005	0.000	0.000	0.000	0.000
280	B	280	GLU	-1	-0.850	-0.888	41.070	-0.040	-0.040	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.030	-0.023	44.182	0.004	0.004	0.000	0.000	0.000	0.000
282	B	282	ASP	-1	-0.901	-0.941	45.928	-0.040	-0.040	0.000	0.000	0.000	0.000
283	B	283	ALA	0	0.009	0.002	47.974	0.003	0.003	0.000	0.000	0.000	0.000
284	B	284	LYS	1	0.860	0.908	44.149	0.036	0.036	0.000	0.000	0.000	0.000
285	B	285	PHE	0	-0.010	0.003	49.864	0.004	0.004	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.796	-0.870	52.047	-0.031	-0.031	0.000	0.000	0.000	0.000
287	B	287	GLU	-1	-0.882	-0.932	51.613	-0.024	-0.024	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.036	-0.031	52.900	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.006	0.004	55.998	0.002	0.002	0.000	0.000	0.000	0.000
290	B	290	ARG	1	0.774	0.841	57.205	0.032	0.032	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.787	0.907	54.412	0.021	0.021	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.072	-0.047	57.317	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ASP	-1	-0.982	-0.960	62.288	-0.019	-0.019	0.000	0.000	0.000	0.000

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