FMO DATABASE

FMODB ID: ZVRMN

Calculation Name: 2ZG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q96X90

Base Structure: X-ray

Registration Date: 2023-09-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2499385.352656
FMO2-HF: Nuclear repulsion	2416614.767243
FMO2-HF: Total energy	-82770.585414
FMO2-MP2: Total energy	-83016.268219

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.
-17.859	-7.865	7.483	-6.165	-11.315	-0.057

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 : -0.020 / q_NPA : -0.009

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	TYR	0	-0.081	-0.078	2.949	-0.807	1.187	0.085	-0.850	-1.230	0.002
4	A	4	LYS	1	0.912	0.949	2.649	-1.308	0.659	0.871	-1.025	-1.814	-0.012
5	A	5	ALA	0	0.014	0.010	4.676	0.119	0.253	-0.001	-0.006	-0.127	0.000
6	A	6	VAL	0	0.005	0.004	7.056	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.047	-0.020	9.746	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.002	-0.006	12.786	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.751	-0.856	15.349	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.033	-0.001	18.825	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.054	0.028	21.096	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.073	-0.050	22.839	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.039	-0.001	17.592	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.001	0.001	15.556	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.002	0.006	19.580	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	0.019	23.363	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.006	-0.019	26.386	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.803	0.918	30.061	0.131	0.131	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.037	0.022	33.469	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.012	0.005	37.124	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.000	0.001	38.484	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.005	-0.013	36.923	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.854	-0.925	38.998	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.912	0.972	41.365	0.068	0.068	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.021	0.002	39.715	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.051	-0.028	39.718	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.041	-0.037	41.527	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.004	45.136	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.008	0.006	40.050	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.822	0.898	44.308	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.845	-0.922	45.856	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.133	-0.087	47.362	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.002	0.014	47.904	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.038	-0.024	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.880	42.619	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.006	0.003	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.787	-0.906	34.054	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.057	0.018	34.599	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.838	0.934	26.927	0.170	0.170	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.836	0.909	30.958	0.129	0.129	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.023	0.018	33.185	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.024	-0.012	30.292	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.871	0.959	28.148	0.124	0.124	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.022	0.005	29.805	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.004	-0.016	32.735	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.007	0.002	27.805	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.816	0.896	25.717	0.167	0.167	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.067	0.035	30.724	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.033	-0.009	30.843	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.075	-0.034	30.342	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.085	-0.021	31.200	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.023	0.022	34.170	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.075	-0.044	35.585	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.049	-0.032	31.739	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.003	0.030	36.355	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.935	-0.983	38.424	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.968	-0.982	36.999	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.855	-0.929	32.194	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.006	-0.021	34.601	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.030	-0.011	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.855	-0.924	32.747	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.062	-0.019	35.791	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.035	0.029	35.372	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.740	-0.868	38.323	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.021	-0.024	40.179	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.920	0.963	41.580	0.052	0.052	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.847	-0.915	37.181	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.024	-0.026	36.055	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.015	-0.012	37.799	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.006	0.006	35.866	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.025	-0.002	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.056	-0.017	34.767	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.002	0.016	37.024	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.052	-0.021	39.277	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.009	-0.022	42.500	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.014	-0.014	43.902	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.036	-0.042	46.322	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.805	-0.894	49.453	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.810	0.906	51.888	0.052	0.052	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.051	0.037	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.004	-0.014	46.057	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.798	0.896	47.710	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.783	-0.890	49.278	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.001	-0.011	42.489	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.812	0.904	44.972	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.819	-0.890	47.046	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.082	-0.037	44.575	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.868	-0.946	43.841	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.016	-0.009	39.310	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.860	0.926	39.432	0.066	0.066	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.821	-0.892	39.144	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.019	0.009	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.849	-0.914	32.964	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.007	27.971	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.020	-0.022	26.748	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.018	0.006	20.746	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.017	-0.019	20.761	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.880	-0.948	20.952	-0.277	-0.277	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.759	-0.854	16.973	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.034	-0.030	16.049	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.014	0.003	15.471	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.907	-0.953	14.502	-0.519	-0.519	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.001	-0.002	10.694	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.014	-0.003	10.326	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.844	-0.901	10.296	-0.548	-0.548	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.031	0.044	9.387	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.001	-0.010	5.927	-0.426	-0.426	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.822	0.912	5.178	-0.313	-0.261	-0.001	0.001	-0.051	0.000
109	A	109	SER	0	-0.079	-0.061	7.130	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.052	-0.031	3.797	0.169	0.349	0.001	-0.041	-0.140	0.000
111	A	111	GLY	0	-0.007	0.004	2.475	-4.633	-3.629	1.574	-1.024	-1.554	-0.015
112	A	112	TYR	0	-0.020	0.004	2.721	-2.158	0.438	2.348	-1.059	-3.886	-0.009
113	A	113	LYS	1	0.844	0.907	4.457	-0.344	-0.279	-0.001	-0.011	-0.054	0.000
114	A	114	LEU	0	0.010	0.009	8.204	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.030	-0.025	10.843	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.001	0.018	14.314	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.010	-0.008	17.334	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.002	-0.022	19.811	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.028	0.029	23.313	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.073	0.046	27.006	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.037	-0.032	26.934	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.026	0.029	27.671	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.982	0.980	29.255	0.115	0.115	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.061	-0.031	23.770	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.920	0.960	24.980	0.089	0.089	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.007	-0.014	25.963	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.024	-0.018	25.972	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.034	-0.026	20.040	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.801	-0.872	22.773	-0.153	-0.153	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.839	0.941	25.443	0.145	0.145	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.027	-0.024	22.687	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.829	-0.893	21.271	-0.249	-0.249	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.032	0.013	18.125	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.796	0.862	17.499	0.124	0.124	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.850	0.927	16.371	0.301	0.301	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.006	-0.031	12.809	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.001	0.005	12.553	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.799	-0.871	10.998	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.059	-0.035	14.170	0.046	0.046	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.012	0.007	16.749	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.038	-0.013	19.560	0.018	0.018	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.079	0.020	24.333	0.005	0.005	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.982	0.987	23.739	0.025	0.025	0.000	0.000	0.000	0.000
144	A	155	ILE	0	0.013	0.012	22.298	0.006	0.006	0.000	0.000	0.000	0.000
145	A	156	PHE	0	0.060	0.031	16.473	0.011	0.011	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.015	0.011	18.188	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.025	-0.011	18.104	0.012	0.012	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.018	0.007	17.176	0.014	0.014	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.025	0.012	12.264	0.012	0.012	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.035	-0.023	13.204	0.024	0.024	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.842	0.922	14.316	0.062	0.062	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.048	-0.021	10.954	0.039	0.039	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.016	0.026	9.724	0.137	0.137	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.003	-0.003	8.741	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	166	PRO	0	-0.002	-0.027	6.956	0.132	0.132	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.034	0.007	6.756	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.039	0.029	7.741	0.006	0.006	0.000	0.000	0.000	0.000
158	A	169	HIS	1	0.769	0.840	10.323	0.308	0.308	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.028	0.022	12.136	0.019	0.019	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.039	0.001	14.927	0.021	0.021	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.770	-0.855	18.711	-0.195	-0.195	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.049	-0.027	22.171	0.014	0.014	0.000	0.000	0.000	0.000
163	A	174	TYR	0	-0.001	0.001	20.687	0.018	0.018	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.980	-0.983	21.321	-0.125	-0.125	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.013	0.000	18.559	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.820	-0.879	16.314	-0.200	-0.200	0.000	0.000	0.000	0.000
167	A	178	TYR	0	0.004	-0.009	18.914	0.011	0.011	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.043	-0.010	17.232	0.019	0.019	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.038	0.002	16.997	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.046	-0.010	18.169	0.010	0.010	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.957	0.967	18.575	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.952	0.976	14.458	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.082	0.047	15.690	0.011	0.011	0.000	0.000	0.000	0.000
174	A	185	TYR	0	-0.045	-0.031	12.818	0.017	0.017	0.000	0.000	0.000	0.000
175	A	186	VAL	0	-0.006	-0.015	11.395	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.765	-0.828	11.019	-0.247	-0.247	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.009	0.002	12.783	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.016	0.001	11.304	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.011	0.011	15.730	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	LEU	0	-0.014	-0.008	17.314	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.749	-0.887	19.415	-0.163	-0.163	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.802	0.878	19.003	0.353	0.353	0.000	0.000	0.000	0.000
183	A	194	TYR	0	-0.021	-0.011	23.716	0.008	0.008	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.933	-0.951	26.281	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.014	-0.029	27.317	0.016	0.016	0.000	0.000	0.000	0.000
186	A	197	TYR	0	0.005	-0.006	24.795	0.016	0.016	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.025	0.012	26.735	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.883	-0.946	27.895	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.030	-0.005	22.810	0.004	0.004	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.950	0.969	20.845	0.111	0.111	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.871	-0.941	16.609	-0.265	-0.265	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.762	0.902	17.974	0.139	0.139	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.000	0.006	15.432	0.004	0.004	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.876	0.908	18.728	0.286	0.286	0.000	0.000	0.000	0.000
195	A	206	ASN	0	-0.064	-0.054	18.011	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.036	0.006	14.359	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.966	0.996	13.341	0.308	0.308	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.752	-0.848	13.361	-0.393	-0.393	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.008	0.003	13.160	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.012	0.000	7.479	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	212	GLN	0	0.020	0.011	8.821	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.764	0.878	10.650	0.363	0.363	0.000	0.000	0.000	0.000
203	A	214	ILE	0	0.007	-0.012	5.554	0.079	0.079	0.000	0.000	0.000	0.000
204	A	215	GLU	-1	-0.944	-0.984	5.819	-1.925	-1.925	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.898	-0.930	7.059	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.045	-0.018	8.645	0.202	0.202	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.048	-0.023	2.427	-3.805	-1.803	2.607	-2.150	-2.459	-0.023

Top

Graph

Manual

About

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