FMO DATABASE

FMODB ID: VQKV1

Calculation Name: 2I9D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I9D

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A336

Base Structure: X-ray

Registration Date: 2023-09-22

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2668633.687991
FMO2-HF: Nuclear repulsion	2582700.610522
FMO2-HF: Total energy	-85933.077469
FMO2-MP2: Total energy	-86186.792661

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.
-10.494	-8.084	9.619	-6.094	-5.936	-0.049

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 : -0.003 / q_NPA : 0.000

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	GLN	0	-0.062	-0.024	3.676	0.590	3.121	-0.002	-1.353	-1.177	0.003
4	A	4	ILE	0	0.009	-0.011	6.341	0.145	0.145	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.038	-0.002	9.315	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.844	-0.914	12.421	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.064	-0.047	15.583	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.851	-0.908	18.115	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.075	-0.043	18.124	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.051	0.013	16.125	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.897	-0.952	18.249	-0.475	-0.475	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.761	0.859	18.291	0.410	0.410	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.837	0.934	20.691	0.196	0.196	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.918	21.539	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.030	-0.012	22.552	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.027	0.002	18.615	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.019	-0.023	22.072	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.044	-0.005	24.478	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.003	-0.022	23.975	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.874	0.949	19.964	0.153	0.153	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.055	0.026	24.508	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.024	-0.004	27.130	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.021	-0.010	27.830	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.102	0.036	26.463	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.022	0.021	23.077	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.021	-0.004	22.030	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.016	24.100	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.002	-0.009	24.426	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.013	-0.006	24.745	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.039	-0.032	26.707	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.026	0.030	27.950	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.777	-0.833	29.231	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.023	0.027	26.085	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.770	-0.844	29.372	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.045	-0.012	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.029	0.018	30.047	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.033	0.012	31.044	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.020	0.011	27.020	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.944	0.976	28.819	0.067	0.067	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.014	-0.012	31.717	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.810	0.897	25.229	0.138	0.138	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.010	0.016	28.768	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.936	0.967	30.130	0.050	0.050	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.046	-0.025	33.365	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.002	0.006	29.672	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.004	0.011	31.059	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.000	0.013	25.674	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.035	-0.001	25.727	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.008	-0.026	25.955	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.018	0.012	22.056	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.057	0.033	20.592	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.001	0.005	21.245	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.021	0.001	22.070	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	0.003	18.191	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.013	0.020	15.639	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.032	-0.017	17.334	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.014	0.000	17.484	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	0.020	11.721	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.789	0.891	13.390	0.274	0.274	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.042	-0.030	14.637	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.009	-0.008	13.255	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.007	-0.012	8.783	-0.424	-0.424	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.810	-0.894	11.350	-0.607	-0.607	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.030	-0.006	14.021	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.040	0.027	11.697	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.803	-0.922	12.243	-0.727	-0.727	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.047	-0.033	14.004	0.062	0.062	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.852	0.930	7.492	2.150	2.150	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.015	0.025	9.484	-0.281	-0.281	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.738	0.852	10.243	0.832	0.832	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.036	-0.011	12.671	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.707	-0.830	9.278	0.236	0.236	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.035	0.023	11.416	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.843	-0.883	12.805	0.315	0.315	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.027	-0.016	15.604	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.786	0.864	10.735	-0.447	-0.447	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.021	-0.003	13.429	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.005	-0.005	8.126	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	-0.006	8.092	0.128	0.128	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.034	0.019	4.829	-0.603	-0.603	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.841	-0.908	1.988	-16.256	-16.650	9.622	-4.701	-4.526	-0.052
82	A	82	THR	0	-0.106	-0.062	3.908	1.878	2.151	-0.001	-0.040	-0.233	0.000
83	A	83	ILE	0	-0.049	-0.006	5.309	-0.326	-0.326	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.746	-0.850	8.006	0.165	0.165	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.073	-0.041	10.154	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.057	0.033	13.924	0.064	0.064	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.021	-0.049	16.295	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.009	0.015	19.979	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.016	0.001	21.823	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.822	0.891	24.839	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.008	0.011	27.678	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.837	0.905	30.326	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.809	-0.905	33.992	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.053	-0.022	35.496	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.005	0.007	33.416	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.838	0.935	30.047	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.014	-0.003	25.318	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.002	-0.005	21.989	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.041	-0.024	19.196	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.001	0.007	18.660	0.038	0.038	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.772	0.848	7.770	-0.528	-0.528	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.041	-0.019	14.357	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.041	0.033	10.798	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.038	-0.003	9.342	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.043	0.018	10.418	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.014	-0.003	12.655	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.804	-0.876	14.118	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.029	-0.005	17.065	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.839	-0.932	19.435	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.090	-0.059	16.000	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.027	0.018	14.695	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.025	-0.005	17.282	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.066	-0.053	20.320	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.872	-0.937	15.345	0.190	0.190	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.002	-0.001	18.207	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.787	0.871	19.436	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.018	-0.013	21.114	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.000	0.005	16.354	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.044	-0.033	20.845	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.863	-0.919	23.760	0.041	0.041	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.022	0.003	23.000	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.051	-0.011	23.052	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.025	0.001	24.883	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.888	-0.957	27.867	0.053	0.053	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.878	-0.937	30.244	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.026	0.012	27.193	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.862	-0.939	24.688	0.110	0.110	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.028	-0.011	24.995	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.004	-0.013	22.549	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.003	0.023	21.301	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.069	0.036	17.059	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.846	-0.909	16.667	0.040	0.040	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.045	-0.031	17.305	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.967	-0.972	15.266	0.387	0.387	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.775	-0.893	11.469	0.530	0.530	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.082	-0.048	12.788	0.056	0.056	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.075	-0.029	15.202	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.955	-0.965	9.654	1.232	1.232	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.030	-0.016	11.083	0.172	0.172	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.797	-0.889	6.909	0.547	0.547	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.006	-0.026	8.724	-0.161	-0.161	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.048	0.014	6.833	-0.306	-0.306	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.032	-0.016	7.764	0.022	0.022	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.032	-0.015	10.991	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.026	0.034	14.278	0.050	0.050	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.005	-0.008	17.557	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.034	0.028	20.374	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.003	-0.013	23.825	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.014	0.005	26.557	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.024	0.009	29.368	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.850	-0.923	31.565	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.017	-0.006	33.124	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.037	-0.047	33.181	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.005	-0.004	27.985	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.015	-0.012	33.337	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.006	-0.014	31.517	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.000	0.010	28.090	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.024	-0.002	28.130	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.003	0.011	25.047	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.010	-0.001	24.745	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.072	-0.060	24.379	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.795	-0.870	19.988	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.846	0.909	18.534	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.875	0.941	24.292	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.034	0.012	20.240	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.027	-0.020	21.119	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.017	-0.030	19.397	0.042	0.042	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.010	0.015	14.632	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.003	-0.031	13.258	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.056	-0.025	14.272	0.049	0.049	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.027	17.063	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.016	-0.020	17.911	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.008	0.006	21.769	0.017	0.017	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.016	0.013	24.570	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.013	0.007	26.370	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.778	0.875	30.148	0.038	0.038	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.015	0.000	31.173	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.060	-0.032	32.918	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.018	-0.007	36.291	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.835	0.886	36.158	0.086	0.086	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.918	-0.959	39.832	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.008	0.005	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.783	0.852	35.398	0.096	0.096	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.029	-0.011	32.940	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.055	0.015	32.406	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	MET	0	0.003	-0.007	26.425	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.022	0.030	29.705	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.035	-0.008	23.278	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.011	0.024	25.822	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.002	0.010	19.837	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.028	0.020	21.791	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.003	0.011	18.491	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.117	0.057	18.544	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	HIS	1	0.874	0.940	20.118	0.187	0.187	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.031	0.009	21.087	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.012	0.004	15.736	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.028	0.020	16.550	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.813	-0.885	20.197	-0.242	-0.242	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.028	-0.007	23.468	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.010	0.001	22.231	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.026	0.015	19.242	0.037	0.037	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.029	0.009	21.221	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.034	-0.006	22.998	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.007	0.001	21.436	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.020	0.006	17.054	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.011	-0.037	20.839	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.799	0.895	24.028	0.202	0.202	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.882	0.941	17.776	0.435	0.435	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.018	0.009	20.316	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.819	-0.912	22.385	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.863	-0.909	24.291	-0.192	-0.192	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.000	0.011	18.524	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.011	0.001	23.783	0.023	0.023	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.825	0.901	26.512	0.201	0.201	0.000	0.000	0.000	0.000

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