FMO DATABASE

FMODB ID: 7G9JK

Calculation Name: 4EQ6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQ6

Chain ID: B

ChEMBL ID:

UniProt ID: P40465

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	OptH
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2632865.426744
FMO2-HF: Nuclear repulsion	2545553.898264
FMO2-HF: Total energy	-87311.52848
FMO2-MP2: Total energy	-87565.615752

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.
-4.465	1.329	3.044	-2.727	-6.11	-0.003

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 : 0.022 / q_NPA : -0.003

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	VAL	0	0.004	-0.005	2.260	-2.338	0.547	1.622	-1.278	-3.229	-0.001
4	B	4	LEU	0	0.019	0.003	2.035	-0.795	0.739	1.322	-0.967	-1.889	-0.004
5	B	5	LYS	1	0.860	0.919	2.996	-2.985	-1.610	0.100	-0.482	-0.992	0.002
6	B	6	ASN	0	-0.026	-0.018	5.912	0.689	0.689	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.016	0.023	6.610	0.229	0.229	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.875	0.947	8.791	0.583	0.583	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.017	0.009	12.233	0.017	0.017	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.013	-0.010	15.009	0.018	0.018	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.041	0.024	18.646	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.046	0.012	21.702	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.066	0.020	24.439	0.000	0.000	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.008	-0.012	21.373	0.015	0.015	0.000	0.000	0.000	0.000
15	B	15	PHE	0	-0.031	-0.014	20.976	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.041	-0.012	26.542	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.019	0.013	28.597	0.010	0.010	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.016	-0.021	29.512	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.009	0.015	31.746	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.798	0.883	32.497	0.080	0.080	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.026	0.020	35.675	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.002	-0.015	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	23	ILE	0	-0.026	-0.008	39.449	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.021	0.013	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.006	0.003	44.082	0.003	0.003	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.032	0.029	46.295	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.035	-0.009	49.390	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.882	-0.923	50.572	-0.035	-0.035	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.063	-0.039	48.395	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.794	0.845	41.267	0.058	0.058	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.057	-0.030	45.772	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.017	0.013	45.611	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.047	-0.001	40.585	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	SER	0	0.002	-0.005	36.425	0.002	0.002	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.750	-0.847	36.983	-0.065	-0.065	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.821	-0.925	31.407	-0.102	-0.102	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.021	-0.021	35.043	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.785	-0.895	36.764	-0.056	-0.056	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.023	0.002	35.083	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.801	0.900	30.859	0.096	0.096	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.004	0.003	35.561	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.003	-0.014	38.396	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	PHE	0	-0.040	-0.018	37.549	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.028	0.018	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.018	0.004	44.941	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.003	0.006	47.939	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.019	-0.003	51.179	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.701	-0.833	54.068	-0.034	-0.034	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.053	0.002	57.378	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.885	-0.907	60.817	-0.027	-0.027	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.011	0.005	60.915	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.953	0.968	61.497	0.022	0.022	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.012	0.017	57.615	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.007	-0.040	56.358	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	VAL	0	0.042	0.005	57.111	0.000	0.000	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.015	0.015	52.866	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.032	0.017	52.289	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	GLN	0	-0.026	-0.024	53.296	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.845	0.901	52.738	0.034	0.034	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.026	0.008	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.000	0.002	49.343	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.047	-0.010	51.100	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	CYS	0	-0.080	-0.016	47.416	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	THR	0	-0.033	0.002	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.016	-0.006	47.055	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.008	-0.005	48.746	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.881	-0.937	46.422	-0.028	-0.028	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.864	-0.916	43.732	-0.040	-0.040	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.887	0.939	47.640	0.026	0.026	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.033	-0.005	47.884	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.005	0.010	49.055	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ILE	0	-0.002	-0.007	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.008	-0.019	50.451	0.002	0.002	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.726	-0.840	54.394	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.020	-0.013	55.123	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.015	-0.015	58.990	0.001	0.001	0.000	0.000	0.000	0.000
77	B	77	SER	0	0.013	0.034	61.232	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.061	-0.017	61.206	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	TRP	0	-0.048	-0.057	55.468	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.049	-0.049	59.931	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.040	-0.040	61.405	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	GLN	0	0.062	0.013	64.408	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.891	0.960	65.912	0.019	0.019	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.063	-0.035	62.249	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.900	0.970	60.539	0.019	0.019	0.000	0.000	0.000	0.000
86	B	86	GLN	0	0.044	0.015	54.535	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.052	0.016	54.136	0.001	0.001	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.007	0.002	53.234	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.019	-0.003	52.200	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.002	0.018	51.156	0.001	0.001	0.000	0.000	0.000	0.000
91	B	91	TYR	0	0.036	0.007	54.231	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	MET	0	-0.013	-0.005	54.773	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.061	-0.052	56.652	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.078	0.036	59.392	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.055	0.023	61.044	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.071	-0.031	59.063	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.035	-0.017	55.407	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	ILE	0	0.065	0.043	57.872	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.009	0.018	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	ILE	0	0.017	0.000	51.476	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.007	-0.010	53.678	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.042	0.025	54.295	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.008	0.001	51.438	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.058	-0.038	48.669	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	VAL	0	0.027	0.022	49.836	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	PHE	0	-0.037	-0.018	51.034	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.005	-0.011	47.030	0.000	0.000	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.918	-0.978	46.251	-0.028	-0.028	0.000	0.000	0.000	0.000
109	B	109	LEU	0	0.031	0.027	46.488	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	LEU	0	-0.060	-0.024	46.071	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	TYR	0	-0.045	-0.041	37.451	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.915	-0.954	42.885	-0.025	-0.025	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.073	-0.094	44.354	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.050	0.018	43.951	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	MET	0	0.014	-0.004	47.072	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.839	-0.860	49.570	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.040	-0.023	49.818	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	LEU	0	0.032	-0.004	48.209	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.938	0.973	52.415	0.015	0.015	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.902	0.953	54.787	0.019	0.019	0.000	0.000	0.000	0.000
121	B	121	CYS	0	-0.110	-0.038	54.271	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	GLN	0	-0.068	-0.031	56.763	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.032	0.053	52.377	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.881	-0.947	55.662	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.052	-0.034	52.723	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	PHE	0	0.042	-0.005	48.429	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.047	-0.006	47.981	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	128	PHE	0	-0.021	-0.023	47.818	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	GLN	0	0.038	0.055	40.911	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.035	-0.032	44.352	0.001	0.001	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.884	0.921	43.328	0.040	0.040	0.000	0.000	0.000	0.000
132	B	132	GLY	0	0.008	-0.018	43.295	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.031	-0.011	45.231	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	VAL	0	0.025	0.005	47.524	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.034	-0.014	48.943	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.784	-0.878	52.195	-0.031	-0.031	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.045	0.026	55.445	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.006	-0.019	49.936	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.022	-0.020	54.659	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.005	0.007	57.510	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.036	0.002	53.574	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.010	-0.014	54.587	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	153	ASN	0	0.014	-0.015	53.721	0.001	0.001	0.000	0.000	0.000	0.000
144	B	154	LEU	0	0.094	0.033	47.361	0.000	0.000	0.000	0.000	0.000	0.000
145	B	155	SER	0	0.023	0.029	48.247	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	156	LYS	1	0.938	0.974	48.322	0.027	0.027	0.000	0.000	0.000	0.000
147	B	157	PHE	0	0.058	0.016	48.790	0.000	0.000	0.000	0.000	0.000	0.000
148	B	158	GLU	-1	-0.891	-0.927	41.926	-0.051	-0.051	0.000	0.000	0.000	0.000
149	B	159	LYS	1	0.910	0.958	44.238	0.026	0.026	0.000	0.000	0.000	0.000
150	B	160	LEU	0	0.015	0.004	45.298	0.000	0.000	0.000	0.000	0.000	0.000
151	B	161	PHE	0	0.055	0.036	39.121	0.000	0.000	0.000	0.000	0.000	0.000
152	B	162	LYS	1	0.951	0.978	39.122	0.041	0.041	0.000	0.000	0.000	0.000
153	B	163	ILE	0	-0.031	-0.017	40.831	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	164	LEU	0	0.047	0.022	42.530	0.000	0.000	0.000	0.000	0.000	0.000
155	B	165	ARG	1	0.959	0.984	34.884	0.062	0.062	0.000	0.000	0.000	0.000
156	B	166	LYS	1	0.876	0.953	37.834	0.034	0.034	0.000	0.000	0.000	0.000
157	B	167	LEU	0	0.023	0.011	38.596	0.000	0.000	0.000	0.000	0.000	0.000
158	B	168	ARG	1	0.853	0.944	36.255	0.063	0.063	0.000	0.000	0.000	0.000
159	B	169	GLU	-1	-0.934	-0.954	32.559	-0.077	-0.077	0.000	0.000	0.000	0.000
160	B	170	PHE	0	-0.050	-0.015	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	171	LEU	0	0.021	0.001	37.294	0.001	0.001	0.000	0.000	0.000	0.000
162	B	172	GLY	0	0.032	0.034	37.284	0.000	0.000	0.000	0.000	0.000	0.000
163	B	173	CYS	0	-0.042	0.012	38.135	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	174	TRP	0	0.032	0.020	40.561	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	175	ILE	0	-0.015	-0.023	41.930	0.003	0.003	0.000	0.000	0.000	0.000
166	B	176	ILE	0	0.012	0.011	44.444	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	177	THR	0	-0.034	-0.023	47.395	0.002	0.002	0.000	0.000	0.000	0.000
168	B	178	LYS	1	0.838	0.910	49.901	0.030	0.030	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.052	-0.026	53.075	0.000	0.000	0.000	0.000	0.000	0.000
170	B	180	PHE	0	0.013	0.010	55.107	0.000	0.000	0.000	0.000	0.000	0.000
171	B	181	PRO	0	0.056	0.021	57.116	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	182	THR	0	-0.020	-0.032	57.910	0.001	0.001	0.000	0.000	0.000	0.000
173	B	183	ASP	-1	-0.916	-0.942	59.597	-0.026	-0.026	0.000	0.000	0.000	0.000
174	B	184	PHE	0	0.032	0.015	60.595	0.001	0.001	0.000	0.000	0.000	0.000
175	B	185	TYR	0	-0.044	-0.024	56.450	0.000	0.000	0.000	0.000	0.000	0.000
176	B	186	ASN	0	0.027	0.022	62.079	0.000	0.000	0.000	0.000	0.000	0.000
177	B	187	GLY	0	0.014	0.017	64.927	0.001	0.001	0.000	0.000	0.000	0.000
178	B	188	ILE	0	0.031	0.004	67.204	0.000	0.000	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.920	-0.962	70.874	-0.018	-0.018	0.000	0.000	0.000	0.000
180	B	190	ASN	0	-0.031	-0.018	68.564	0.000	0.000	0.000	0.000	0.000	0.000
181	B	191	THR	0	-0.030	-0.006	68.951	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	192	LEU	0	-0.051	-0.015	64.351	0.000	0.000	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.091	-0.033	64.215	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	208	PRO	0	0.017	0.012	51.761	0.000	0.000	0.000	0.000	0.000	0.000
185	B	209	THR	0	0.023	-0.013	52.168	0.001	0.001	0.000	0.000	0.000	0.000
186	B	210	LYS	1	0.940	0.989	53.805	0.029	0.029	0.000	0.000	0.000	0.000
187	B	211	LEU	0	0.001	0.001	50.345	0.001	0.001	0.000	0.000	0.000	0.000
188	B	212	PRO	0	-0.010	-0.019	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	213	ASP	-1	-0.774	-0.895	44.555	-0.056	-0.056	0.000	0.000	0.000	0.000
190	B	214	SER	0	-0.077	-0.013	43.368	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	215	TYR	0	0.038	-0.014	43.102	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	216	MET	0	-0.005	0.000	44.209	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	217	LYS	1	0.826	0.910	39.373	0.058	0.058	0.000	0.000	0.000	0.000
194	B	218	GLY	0	-0.019	-0.015	39.812	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.078	-0.023	40.050	0.000	0.000	0.000	0.000	0.000	0.000
196	B	220	ASP	-1	-0.775	-0.863	37.766	-0.074	-0.074	0.000	0.000	0.000	0.000
197	B	221	LEU	0	-0.061	-0.041	40.066	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	222	ILE	0	-0.006	-0.001	43.240	0.003	0.003	0.000	0.000	0.000	0.000
199	B	223	ILE	0	-0.009	-0.016	46.615	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	224	TYR	0	-0.039	-0.017	49.563	0.002	0.002	0.000	0.000	0.000	0.000
201	B	225	ARG	1	0.881	0.935	52.930	0.031	0.031	0.000	0.000	0.000	0.000
202	B	226	GLU	-1	-0.836	-0.899	56.039	-0.037	-0.037	0.000	0.000	0.000	0.000
203	B	227	VAL	0	-0.032	-0.036	58.889	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	228	VAL	0	-0.011	0.011	60.670	0.001	0.001	0.000	0.000	0.000	0.000
205	B	229	ASP	-1	-0.772	-0.867	63.341	-0.030	-0.030	0.000	0.000	0.000	0.000
206	B	230	GLY	0	0.001	0.003	64.983	0.001	0.001	0.000	0.000	0.000	0.000
207	B	231	ARG	1	0.774	0.876	60.259	0.033	0.033	0.000	0.000	0.000	0.000
208	B	232	PRO	0	-0.014	-0.009	59.090	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	233	GLN	0	0.025	0.012	56.121	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	TYR	0	0.050	0.009	52.143	0.001	0.001	0.000	0.000	0.000	0.000
211	B	235	ARG	1	0.871	0.928	51.091	0.041	0.041	0.000	0.000	0.000	0.000
212	B	236	ARG	1	1.000	1.000	40.271	0.067	0.067	0.000	0.000	0.000	0.000
213	B	237	ILE	0	-0.035	-0.011	44.743	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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