FMO DATABASE

FMODB ID: 66M3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2640125.041628
FMO2-HF: Nuclear repulsion	2552812.143879
FMO2-HF: Total energy	-87312.897749
FMO2-MP2: Total energy	-87566.908807

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.
-12.386	-6.42	3.699	-2.768	-6.898	0.01

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 : 0.039 / q_NPA : 0.011

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	0.041	0.025	2.299	-2.228	0.501	2.288	-1.433	-3.585	0.003
4	B	4	LEU	0	0.033	0.016	2.803	-1.717	0.084	0.312	-0.516	-1.597	-0.002
5	B	5	LYS	1	0.827	0.888	2.674	-8.528	-7.092	1.099	-0.819	-1.716	0.009
6	B	6	ASN	0	-0.023	-0.011	5.796	0.237	0.237	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.002	0.018	7.083	0.010	0.010	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.842	0.922	9.467	-0.143	-0.143	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.018	0.010	12.831	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	10	TYR	0	0.001	-0.005	15.808	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.042	0.019	19.482	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.052	0.022	22.484	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.065	0.025	25.314	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.029	-0.014	21.998	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	15	PHE	0	-0.026	-0.006	21.431	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.049	-0.009	27.315	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	THR	0	-0.013	-0.011	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.027	-0.026	30.450	0.000	0.000	0.000	0.000	0.000	0.000
19	B	19	THR	0	-0.012	-0.002	31.820	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.795	0.884	32.628	-0.036	-0.036	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.051	0.046	36.422	0.001	0.001	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.002	-0.007	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	23	ILE	0	-0.024	-0.009	40.147	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.010	-0.002	42.751	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.016	0.015	44.711	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.013	0.022	47.160	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.049	-0.006	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	GLU	-1	-0.835	-0.915	51.493	0.004	0.004	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.042	-0.024	48.842	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	30	ARG	1	0.788	0.841	41.980	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.036	-0.027	45.307	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.023	0.009	45.729	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.057	-0.022	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	34	SER	0	0.035	0.018	36.802	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.765	-0.859	37.179	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.830	-0.902	31.884	0.014	0.014	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.025	-0.017	35.295	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.808	-0.907	37.044	0.008	0.008	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.023	0.000	35.504	0.002	0.002	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.840	0.901	31.340	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.026	0.007	35.977	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.014	-0.021	38.826	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	PHE	0	-0.023	-0.009	37.182	0.002	0.002	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.001	0.004	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.028	0.010	45.082	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.005	-0.004	48.161	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.017	0.004	51.407	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.682	-0.836	54.064	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.009	-0.030	57.316	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.824	-0.847	60.589	0.003	0.003	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.032	0.007	61.021	0.000	0.000	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.965	0.978	61.874	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.001	0.011	57.757	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.003	-0.023	56.970	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	VAL	0	0.020	-0.002	57.606	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.032	0.025	53.304	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.016	0.008	52.404	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	GLN	0	-0.051	-0.045	53.844	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.846	0.909	53.173	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.025	0.001	47.944	0.001	0.001	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.008	0.013	49.631	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.048	-0.014	51.786	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	CYS	0	-0.060	-0.016	47.856	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	THR	0	-0.046	-0.004	48.424	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.033	-0.038	47.076	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.020	0.000	48.929	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.841	-0.921	46.594	0.028	0.028	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.798	-0.855	44.823	0.024	0.024	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.785	0.890	48.263	-0.023	-0.023	0.000	0.000	0.000	0.000
70	B	70	ILE	0	-0.020	0.002	48.182	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.002	0.005	49.356	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.009	-0.004	51.174	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	ILE	0	0.012	-0.005	51.059	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.704	-0.831	54.974	0.010	0.010	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.012	0.001	55.481	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.031	-0.023	59.426	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.011	0.016	61.714	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.068	-0.030	62.063	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	TRP	0	-0.030	-0.042	55.647	0.000	0.000	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.026	-0.029	60.244	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.014	-0.013	61.793	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	GLN	0	0.058	0.008	64.899	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.843	0.919	65.962	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.018	0.005	62.969	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.876	0.953	60.917	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	86	GLN	0	0.011	-0.003	55.314	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.061	0.024	54.570	0.000	0.000	0.000	0.000	0.000	0.000
88	B	88	GLY	0	0.040	0.029	53.155	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.041	-0.013	52.488	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.026	0.023	51.063	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	TYR	0	0.000	-0.016	54.408	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	MET	0	-0.022	-0.009	55.028	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.051	-0.033	56.868	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.084	0.036	59.859	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.050	0.015	61.242	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.060	-0.032	59.184	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.014	-0.005	55.714	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	ILE	0	0.002	0.022	57.409	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.026	0.016	58.443	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	ILE	0	0.027	0.009	51.768	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	THR	0	0.016	0.000	53.553	0.001	0.001	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.028	0.017	54.209	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.007	-0.001	51.755	0.001	0.001	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.040	-0.021	48.902	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	VAL	0	0.033	0.015	49.810	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	PHE	0	-0.034	-0.018	51.078	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	LEU	0	0.015	-0.002	47.426	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.824	-0.926	46.023	0.023	0.023	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.004	0.009	46.306	0.002	0.002	0.000	0.000	0.000	0.000
110	B	110	LEU	0	-0.029	-0.017	46.342	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	TYR	0	-0.006	-0.016	37.053	0.001	0.001	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.856	-0.933	43.022	0.034	0.034	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.045	-0.049	44.437	0.002	0.002	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.045	0.022	43.815	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	115	MET	0	-0.015	-0.009	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.839	-0.886	49.399	0.028	0.028	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.041	-0.023	49.793	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	118	LEU	0	0.042	-0.001	48.080	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.923	0.959	52.277	-0.027	-0.027	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.914	0.963	54.944	-0.022	-0.022	0.000	0.000	0.000	0.000
121	B	121	CYS	0	-0.099	-0.029	54.010	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	122	GLN	0	-0.081	-0.038	56.398	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	-0.007	0.002	52.524	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.815	-0.901	54.935	0.024	0.024	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.020	-0.011	52.872	0.002	0.002	0.000	0.000	0.000	0.000
126	B	126	PHE	0	0.025	-0.006	48.375	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.071	-0.023	47.969	0.003	0.003	0.000	0.000	0.000	0.000
128	B	128	PHE	0	-0.007	-0.016	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	GLN	0	0.029	0.035	40.982	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.038	-0.025	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.862	0.897	43.751	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	132	GLY	0	0.013	-0.012	43.866	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.017	-0.007	45.349	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	VAL	0	0.031	0.011	47.890	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.030	-0.012	49.519	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.719	-0.865	52.718	0.007	0.007	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.011	-0.006	55.932	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.001	-0.016	50.186	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.017	-0.014	54.819	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.014	0.012	57.707	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.059	-0.006	53.393	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.029	0.003	54.135	0.000	0.000	0.000	0.000	0.000	0.000
143	B	153	ASN	0	0.052	0.009	53.563	0.001	0.001	0.000	0.000	0.000	0.000
144	B	154	LEU	0	0.070	0.040	46.462	0.001	0.001	0.000	0.000	0.000	0.000
145	B	155	SER	0	0.014	0.014	47.595	0.001	0.001	0.000	0.000	0.000	0.000
146	B	156	LYS	1	0.912	0.962	47.811	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	157	PHE	0	0.064	0.020	48.570	0.001	0.001	0.000	0.000	0.000	0.000
148	B	158	GLU	-1	-0.813	-0.880	41.317	0.009	0.009	0.000	0.000	0.000	0.000
149	B	159	LYS	1	0.807	0.896	44.077	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	160	LEU	0	0.006	0.003	45.279	0.002	0.002	0.000	0.000	0.000	0.000
151	B	161	PHE	0	0.078	0.053	38.799	0.001	0.001	0.000	0.000	0.000	0.000
152	B	162	LYS	1	0.941	0.969	38.991	-0.018	-0.018	0.000	0.000	0.000	0.000
153	B	163	ILE	0	-0.015	-0.003	41.064	0.002	0.002	0.000	0.000	0.000	0.000
154	B	164	LEU	0	0.027	0.012	42.882	0.002	0.002	0.000	0.000	0.000	0.000
155	B	165	ARG	1	0.842	0.927	36.397	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	166	LYS	1	0.818	0.920	38.472	-0.029	-0.029	0.000	0.000	0.000	0.000
157	B	167	LEU	0	0.008	-0.002	38.908	0.002	0.002	0.000	0.000	0.000	0.000
158	B	168	ARG	1	0.850	0.923	37.250	-0.021	-0.021	0.000	0.000	0.000	0.000
159	B	169	GLU	-1	-0.889	-0.923	32.520	0.036	0.036	0.000	0.000	0.000	0.000
160	B	170	PHE	0	-0.066	-0.024	34.951	0.004	0.004	0.000	0.000	0.000	0.000
161	B	171	LEU	0	0.019	0.003	37.294	0.002	0.002	0.000	0.000	0.000	0.000
162	B	172	GLY	0	0.015	0.027	37.578	0.000	0.000	0.000	0.000	0.000	0.000
163	B	173	CYS	0	-0.002	0.022	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	174	TRP	0	0.006	0.014	41.070	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	175	ILE	0	-0.039	-0.031	42.296	0.000	0.000	0.000	0.000	0.000	0.000
166	B	176	ILE	0	0.021	0.013	44.658	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	177	THR	0	-0.037	-0.028	47.656	0.001	0.001	0.000	0.000	0.000	0.000
168	B	178	LYS	1	0.811	0.919	50.163	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.053	-0.034	53.277	0.000	0.000	0.000	0.000	0.000	0.000
170	B	180	PHE	0	0.025	0.027	55.357	0.000	0.000	0.000	0.000	0.000	0.000
171	B	181	PRO	0	0.070	0.028	57.235	0.000	0.000	0.000	0.000	0.000	0.000
172	B	182	THR	0	-0.032	-0.035	57.461	0.001	0.001	0.000	0.000	0.000	0.000
173	B	183	ASP	-1	-0.864	-0.923	59.180	0.000	0.000	0.000	0.000	0.000	0.000
174	B	184	PHE	0	0.013	0.016	60.906	0.000	0.000	0.000	0.000	0.000	0.000
175	B	185	TYR	0	-0.058	-0.038	55.853	0.001	0.001	0.000	0.000	0.000	0.000
176	B	186	ASN	0	0.017	0.015	62.136	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	187	GLY	0	0.008	0.009	64.952	0.000	0.000	0.000	0.000	0.000	0.000
178	B	188	ILE	0	0.031	0.008	67.127	0.000	0.000	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.911	-0.947	70.885	0.000	0.000	0.000	0.000	0.000	0.000
180	B	190	ASN	0	-0.047	-0.022	68.299	0.000	0.000	0.000	0.000	0.000	0.000
181	B	191	THR	0	-0.023	-0.024	68.542	0.000	0.000	0.000	0.000	0.000	0.000
182	B	192	LEU	0	-0.057	-0.016	64.398	0.000	0.000	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.067	-0.025	63.567	0.000	0.000	0.000	0.000	0.000	0.000
184	B	208	PRO	0	0.037	0.025	52.015	0.000	0.000	0.000	0.000	0.000	0.000
185	B	209	THR	0	0.020	-0.013	52.339	0.001	0.001	0.000	0.000	0.000	0.000
186	B	210	LYS	1	0.898	0.973	53.601	0.000	0.000	0.000	0.000	0.000	0.000
187	B	211	LEU	0	0.002	0.007	50.599	0.001	0.001	0.000	0.000	0.000	0.000
188	B	212	PRO	0	-0.035	-0.030	48.436	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	213	ASP	-1	-0.760	-0.883	44.449	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	214	SER	0	-0.076	-0.047	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	215	TYR	0	0.024	-0.002	42.793	0.001	0.001	0.000	0.000	0.000	0.000
192	B	216	MET	0	-0.001	0.000	44.192	0.001	0.001	0.000	0.000	0.000	0.000
193	B	217	LYS	1	0.796	0.886	39.291	0.005	0.005	0.000	0.000	0.000	0.000
194	B	218	GLY	0	0.016	0.000	39.755	0.000	0.000	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.072	-0.026	40.339	0.002	0.002	0.000	0.000	0.000	0.000
196	B	220	ASP	-1	-0.788	-0.869	37.586	0.008	0.008	0.000	0.000	0.000	0.000
197	B	221	LEU	0	-0.038	-0.025	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	222	ILE	0	0.001	0.020	43.477	0.001	0.001	0.000	0.000	0.000	0.000
199	B	223	ILE	0	0.006	-0.006	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	224	TYR	0	-0.071	-0.051	49.445	0.001	0.001	0.000	0.000	0.000	0.000
201	B	225	ARG	1	0.811	0.893	52.777	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	226	GLU	-1	-0.815	-0.875	55.895	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	227	VAL	0	-0.009	-0.021	59.015	0.000	0.000	0.000	0.000	0.000	0.000
204	B	228	VAL	0	-0.019	-0.004	60.607	0.000	0.000	0.000	0.000	0.000	0.000
205	B	229	ASP	-1	-0.771	-0.869	63.093	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	230	GLY	0	0.023	0.015	65.110	0.000	0.000	0.000	0.000	0.000	0.000
207	B	231	ARG	1	0.765	0.875	59.617	0.003	0.003	0.000	0.000	0.000	0.000
208	B	232	PRO	0	-0.027	-0.013	59.359	0.000	0.000	0.000	0.000	0.000	0.000
209	B	233	GLN	0	0.023	0.020	56.535	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	TYR	0	0.038	-0.011	52.496	0.000	0.000	0.000	0.000	0.000	0.000
211	B	235	ARG	1	0.859	0.912	50.646	0.005	0.005	0.000	0.000	0.000	0.000
212	B	236	ARG	1	0.916	0.951	40.451	0.004	0.004	0.000	0.000	0.000	0.000
213	B	237	ILE	0	-0.010	0.001	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000

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