FMO DATABASE

FMODB ID: LZQK9

Calculation Name: 1ILV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILV

Chain ID: B

ChEMBL ID:

UniProt ID: P96112

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3160908.149769
FMO2-HF: Nuclear repulsion	3061061.806047
FMO2-HF: Total energy	-99846.343722
FMO2-MP2: Total energy	-100132.931418

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.
-18.156	-13.321	14.357	-6.976	-12.214	-0.056

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 : -0.046 / q_NPA : -0.038

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	ILE	0	0.006	-0.008	2.265	-0.763	1.087	0.918	-0.629	-2.139	0.002
4	B	4	LEU	0	0.008	0.005	5.547	0.175	0.175	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.024	-0.018	8.764	0.044	0.044	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.030	-0.052	11.031	0.063	0.063	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.051	-0.012	14.295	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.795	-0.920	16.913	-0.138	-0.138	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.869	-0.939	20.254	-0.161	-0.161	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.045	0.038	20.939	0.012	0.012	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.061	-0.043	17.961	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.023	-0.023	19.842	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.013	0.031	20.069	0.009	0.009	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.870	0.909	19.374	0.144	0.144	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.023	0.003	17.617	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.034	-0.011	14.208	-0.039	-0.039	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.010	0.001	14.064	-0.047	-0.047	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.034	0.023	14.675	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.010	-0.001	9.419	-0.022	-0.022	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.000	-0.009	10.119	-0.095	-0.095	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.919	-0.962	10.440	-0.244	-0.244	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.003	-0.001	10.408	0.026	0.026	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.004	0.007	4.778	-0.139	-0.059	-0.001	-0.001	-0.077	0.000
24	B	24	SER	0	-0.077	-0.052	6.630	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.913	-0.941	8.640	-0.088	-0.088	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.902	-0.946	5.915	-0.589	-0.589	0.000	0.000	0.000	0.000
27	B	27	HIS	1	0.789	0.888	2.405	-1.795	0.444	2.606	-1.136	-3.708	-0.004
28	B	28	GLU	-1	-0.784	-0.876	4.282	-0.437	-0.073	-0.001	-0.062	-0.301	0.000
29	B	29	VAL	0	0.000	-0.005	5.899	-0.796	-0.796	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.021	-0.006	7.846	0.278	0.278	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.027	0.010	10.790	-0.045	-0.045	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.001	-0.003	13.485	0.052	0.052	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.025	0.030	16.160	-0.012	-0.012	0.000	0.000	0.000	0.000
34	B	34	PRO	0	0.030	0.023	18.618	0.015	0.015	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.907	-0.963	22.306	-0.123	-0.123	0.000	0.000	0.000	0.000
36	B	36	LYN	0	-0.035	0.002	24.728	0.011	0.011	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.867	-0.915	24.661	-0.125	-0.125	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.812	0.898	24.039	0.135	0.135	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.018	0.004	25.239	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.012	-0.001	26.190	0.006	0.006	0.000	0.000	0.000	0.000
41	B	41	THR	0	0.046	0.026	24.107	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.021	0.022	24.964	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	HIS	0	-0.026	-0.019	19.905	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.039	-0.011	24.097	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.016	-0.003	23.220	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.079	-0.077	25.598	0.012	0.012	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.013	-0.011	27.200	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	HIS	0	0.002	0.007	29.368	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	-0.027	-0.012	30.806	0.005	0.005	0.000	0.000	0.000	0.000
50	B	50	PRO	0	-0.002	-0.007	29.370	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.001	0.025	23.343	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	TRP	0	-0.015	-0.008	26.226	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	MET	0	0.008	-0.001	19.546	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.838	0.925	22.693	0.123	0.123	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.935	0.976	17.808	0.137	0.137	0.000	0.000	0.000	0.000
56	B	56	VAL	0	-0.016	-0.020	20.163	0.017	0.017	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.029	-0.010	19.366	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.016	0.007	15.634	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.046	0.016	14.820	0.003	0.003	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.886	-0.936	16.385	-0.086	-0.086	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.837	0.912	11.530	0.158	0.158	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.020	0.001	11.105	-0.030	-0.030	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.035	0.009	12.315	0.063	0.063	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.026	0.001	13.729	-0.062	-0.062	0.000	0.000	0.000	0.000
65	B	65	TYR	0	-0.004	-0.007	16.321	0.047	0.047	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.044	0.036	18.737	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.022	-0.035	20.086	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.025	0.010	22.965	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.012	-0.002	23.993	0.010	0.010	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.032	-0.046	23.503	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.096	0.056	18.585	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.016	0.016	18.497	-0.020	-0.020	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.739	-0.841	19.290	-0.134	-0.134	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.080	-0.024	17.550	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.062	0.035	13.531	-0.029	-0.029	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.825	0.915	15.144	0.114	0.114	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.003	-0.011	17.537	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.034	0.015	13.019	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.033	0.020	11.562	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.080	-0.059	13.689	0.011	0.011	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.043	-0.019	16.753	0.019	0.019	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.042	-0.004	13.895	0.018	0.018	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.029	-0.004	9.719	-0.045	-0.045	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.849	-0.920	10.595	-0.265	-0.265	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.892	0.952	12.237	0.176	0.176	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.811	0.906	7.265	0.299	0.299	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.010	-0.004	6.286	-0.185	-0.185	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.833	-0.894	1.938	-12.293	-13.653	10.339	-4.832	-4.146	-0.052
89	B	89	LEU	0	-0.023	-0.010	2.607	-0.025	0.899	0.316	-0.189	-1.052	-0.002
90	B	90	ILE	0	-0.014	0.013	5.984	-0.455	-0.455	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.018	0.003	6.445	0.042	0.042	0.000	0.000	0.000	0.000
92	B	92	SER	0	-0.067	-0.060	9.235	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	93	GLY	0	0.007	-0.019	12.956	0.017	0.017	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.053	-0.002	13.293	0.026	0.026	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.020	0.031	15.271	0.019	0.019	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.844	0.925	18.580	0.116	0.116	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.026	0.009	21.733	0.012	0.012	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.039	-0.016	21.358	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.036	0.032	19.721	0.013	0.013	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.030	-0.001	20.955	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	101	GLY	0	0.008	0.017	23.515	0.004	0.004	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.033	-0.035	25.263	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.789	-0.864	25.737	-0.083	-0.083	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.063	-0.029	21.274	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.028	-0.009	22.964	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	106	HIS	0	-0.044	-0.034	25.545	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.032	-0.031	21.008	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.047	0.027	21.526	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.057	-0.047	16.137	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	110	VAL	0	0.037	0.008	16.511	-0.021	-0.021	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.008	0.004	17.364	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.019	0.014	16.410	0.001	0.001	0.000	0.000	0.000	0.000
113	B	113	ALA	0	0.003	-0.006	13.042	-0.014	-0.014	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.001	0.005	14.126	0.019	0.019	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.820	-0.906	16.595	-0.123	-0.123	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.038	0.005	12.980	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.010	0.014	13.932	0.023	0.023	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.067	-0.026	15.168	0.024	0.024	0.000	0.000	0.000	0.000
119	B	119	MET	0	-0.054	-0.027	14.450	0.004	0.004	0.000	0.000	0.000	0.000
120	B	120	ASN	0	-0.053	-0.022	14.571	0.014	0.014	0.000	0.000	0.000	0.000
121	B	121	ILE	0	0.016	0.024	8.715	0.013	0.013	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.038	0.035	6.858	-0.079	-0.079	0.000	0.000	0.000	0.000
123	B	123	SER	0	0.006	-0.020	8.360	-0.082	-0.082	0.000	0.000	0.000	0.000
124	B	124	ILE	0	-0.014	-0.012	6.895	0.023	0.023	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.025	0.032	10.364	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.010	0.006	11.285	0.010	0.010	0.000	0.000	0.000	0.000
127	B	127	SER	0	0.004	0.024	13.913	0.004	0.004	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.030	0.030	17.394	0.007	0.007	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.006	-0.021	19.405	0.010	0.010	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.025	-0.024	22.268	0.014	0.014	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.080	0.034	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.897	-0.938	26.163	-0.082	-0.082	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.068	-0.042	26.948	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	PRO	0	-0.032	0.006	21.606	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.862	-0.947	20.208	-0.159	-0.159	0.000	0.000	0.000	0.000
136	B	136	PHE	0	0.002	-0.001	17.215	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.781	-0.881	15.852	-0.214	-0.214	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.022	15.451	-0.030	-0.030	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.038	-0.024	15.069	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	140	ALA	0	-0.009	-0.016	11.630	-0.047	-0.047	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.853	0.907	10.584	0.194	0.194	0.000	0.000	0.000	0.000
142	B	142	PHE	0	0.040	0.036	11.674	-0.017	-0.017	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.019	0.006	6.957	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.007	0.000	6.775	-0.130	-0.130	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.873	-0.957	7.122	-0.373	-0.373	0.000	0.000	0.000	0.000
146	B	146	PHE	0	0.004	0.002	8.354	0.042	0.042	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.041	-0.032	2.765	-0.600	0.023	0.181	-0.125	-0.679	0.000
148	B	148	LYS	1	0.819	0.934	5.194	0.464	0.579	-0.001	-0.002	-0.112	0.000
149	B	149	GLU	-1	-0.949	-0.962	6.715	0.009	0.009	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.048	-0.029	8.300	0.079	0.079	0.000	0.000	0.000	0.000
151	B	151	ASP	-1	-0.859	-0.920	8.081	0.452	0.452	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.047	-0.018	4.823	-0.058	-0.058	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.051	-0.006	9.474	-0.065	-0.065	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.080	-0.044	12.132	-0.058	-0.058	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.086	-0.027	10.509	-0.044	-0.044	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.889	-0.935	14.064	0.038	0.038	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.001	-0.025	16.118	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	158	PHE	0	-0.091	-0.046	17.148	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.020	-0.006	15.617	-0.018	-0.018	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.046	-0.003	12.766	0.013	0.013	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.016	-0.010	10.174	0.012	0.012	0.000	0.000	0.000	0.000
162	B	162	ASN	0	-0.037	-0.024	13.102	-0.049	-0.049	0.000	0.000	0.000	0.000
163	B	163	ILE	0	0.011	-0.009	10.929	0.017	0.017	0.000	0.000	0.000	0.000
164	B	164	ASN	0	0.002	0.002	15.099	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.041	0.006	14.894	0.009	0.009	0.000	0.000	0.000	0.000
166	B	166	PRO	0	0.006	0.015	18.034	0.004	0.004	0.000	0.000	0.000	0.000
167	B	167	ALA	0	-0.001	0.007	20.682	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.027	-0.004	22.480	0.013	0.013	0.000	0.000	0.000	0.000
169	B	169	GLU	-1	-0.915	-0.937	22.571	-0.079	-0.079	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.000	0.010	16.975	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	LYS	1	0.845	0.901	20.862	0.071	0.071	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.006	0.004	18.841	0.009	0.009	0.000	0.000	0.000	0.000
173	B	173	TRP	0	-0.050	-0.007	14.131	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	174	ARG	1	0.908	0.946	17.951	0.082	0.082	0.000	0.000	0.000	0.000
175	B	175	PHE	0	0.026	0.026	14.218	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	176	THR	0	-0.038	-0.009	18.997	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.827	0.896	20.745	0.039	0.039	0.000	0.000	0.000	0.000
178	B	178	GLN	0	0.000	-0.016	23.065	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.077	-0.050	24.045	0.007	0.007	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.817	0.897	27.253	0.039	0.039	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.875	0.930	27.292	0.078	0.078	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.811	0.850	29.619	0.045	0.045	0.000	0.000	0.000	0.000
183	B	183	TRP	0	0.001	-0.020	29.601	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	ASN	0	-0.037	0.005	34.696	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	ASP	-1	-0.877	-0.950	36.368	-0.056	-0.056	0.000	0.000	0.000	0.000
186	B	186	TYR	0	-0.054	-0.037	39.019	0.003	0.003	0.000	0.000	0.000	0.000
187	B	187	PHE	0	0.018	0.004	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.881	-0.916	43.053	-0.041	-0.041	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.816	-0.875	44.954	-0.034	-0.034	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.861	0.914	43.540	0.045	0.045	0.000	0.000	0.000	0.000
191	B	191	VAL	0	0.006	0.012	48.599	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	SER	0	-0.044	-0.012	48.900	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	PRO	0	0.001	-0.026	49.853	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.026	-0.014	48.503	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.004	0.009	54.276	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.937	-0.958	49.513	-0.036	-0.036	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.842	0.898	50.000	0.031	0.031	0.000	0.000	0.000	0.000
198	B	198	TYR	0	-0.014	-0.008	43.873	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.034	-0.054	43.186	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	TRP	0	0.000	0.011	36.748	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	201	MET	0	-0.018	-0.004	35.367	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	MET	0	-0.023	-0.006	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.059	0.011	36.686	0.002	0.002	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.943	-0.950	36.462	-0.053	-0.053	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.015	-0.005	30.946	0.001	0.001	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.050	-0.017	33.697	0.004	0.004	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.826	-0.918	30.303	-0.069	-0.069	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.773	-0.858	33.402	-0.042	-0.042	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.789	-0.893	30.235	-0.050	-0.050	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.894	-0.943	32.951	-0.034	-0.034	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.884	0.947	29.284	0.034	0.034	0.000	0.000	0.000	0.000
212	B	212	ASP	-1	-0.886	-0.944	30.021	-0.038	-0.038	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.790	-0.860	25.400	-0.042	-0.042	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.015	-0.016	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.705	-0.831	22.020	-0.083	-0.083	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.054	-0.019	23.311	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.787	0.881	25.721	0.047	0.047	0.000	0.000	0.000	0.000
218	B	218	ALA	0	0.010	0.013	22.251	0.001	0.001	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.032	0.006	21.016	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	ARG	1	0.822	0.904	23.403	0.055	0.055	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.868	-0.910	26.266	-0.052	-0.052	0.000	0.000	0.000	0.000
222	B	222	GLY	0	-0.002	0.004	24.100	0.003	0.003	0.000	0.000	0.000	0.000
223	B	223	TYR	0	-0.067	-0.029	20.970	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.002	-0.008	14.811	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.062	-0.024	18.189	0.009	0.009	0.000	0.000	0.000	0.000
226	B	226	ILE	0	0.012	0.003	12.768	-0.019	-0.019	0.000	0.000	0.000	0.000
227	B	227	THR	0	0.019	0.010	16.273	0.024	0.024	0.000	0.000	0.000	0.000
228	B	228	PRO	0	0.011	0.026	16.102	-0.013	-0.013	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.006	-0.016	16.738	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	HIS	0	0.057	0.024	17.515	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	PRO	0	0.015	0.012	19.506	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	232	PHE	0	-0.045	-0.019	22.047	0.003	0.003	0.000	0.000	0.000	0.000
233	B	233	LEU	0	0.037	0.008	25.469	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	THR	0	-0.028	-0.004	28.261	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	ASN	0	0.027	0.025	30.517	0.003	0.003	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.831	-0.935	30.569	-0.020	-0.020	0.000	0.000	0.000	0.000
237	B	237	GLN	0	-0.022	-0.013	31.654	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	CYS	0	-0.023	-0.019	36.092	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	LEU	0	0.026	0.018	35.034	0.001	0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.947	0.970	37.666	0.013	0.013	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.975	0.978	39.353	0.022	0.022	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.011	-0.013	39.994	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.968	0.979	36.938	0.018	0.018	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.984	-0.976	43.676	-0.012	-0.012	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.051	-0.029	45.824	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.116	-0.039	46.028	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.938	-0.954	47.456	-0.011	-0.011	0.000	0.000	0.000	0.000

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