FMO DATABASE

FMODB ID: LL529

Calculation Name: 2WVN-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVN

Chain ID: A

ChEMBL ID:

UniProt ID: Q03689

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2530740.231123
FMO2-HF: Nuclear repulsion	2446736.170155
FMO2-HF: Total energy	-84004.060968
FMO2-MP2: Total energy	-84250.227661

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
-3.288	-0.267	0.444	-1.705	-1.76	-0.01

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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	12	LEU	0	-0.010	0.006	3.872	0.985	1.787	-0.004	-0.363	-0.436	-0.001
4	A	13	ASN	0	-0.025	0.004	5.417	0.199	0.199	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.066	0.018	7.640	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	15	ALA	0	0.046	0.028	8.907	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.042	0.027	10.371	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.035	0.006	4.884	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	18	PHE	0	0.031	0.013	9.198	0.012	0.012	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.001	-0.010	12.463	0.013	0.013	0.000	0.000	0.000	0.000
11	A	20	ASN	0	-0.015	-0.025	11.348	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	21	CYS	0	0.021	0.019	11.868	0.019	0.019	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.047	-0.008	14.217	0.006	0.006	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.750	-0.878	16.623	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	24	CYS	0	-0.064	-0.027	14.907	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	25	PHE	0	-0.017	-0.024	17.883	0.006	0.006	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.882	-0.923	20.909	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	27	TYR	0	-0.075	-0.027	19.941	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.044	-0.010	21.482	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	GLN	0	0.043	0.019	24.164	0.005	0.005	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.010	-0.006	27.731	0.003	0.003	0.000	0.000	0.000	0.000
22	A	31	GLY	0	0.067	0.030	30.336	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	32	ARG	1	1.013	1.010	32.581	0.022	0.022	0.000	0.000	0.000	0.000
24	A	33	PRO	0	-0.008	-0.012	34.122	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	PHE	0	-0.031	-0.008	29.611	0.003	0.003	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.014	0.010	35.494	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.917	0.942	38.337	0.001	0.001	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.942	-0.963	35.726	0.000	0.000	0.000	0.000	0.000	0.000
29	A	38	TYR	0	0.038	0.023	32.051	0.002	0.002	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.786	-0.899	33.858	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.971	0.976	34.214	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	41	CYS	0	-0.037	-0.021	30.886	0.003	0.003	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.001	0.003	27.654	0.000	0.000	0.000	0.000	0.000	0.000
34	A	43	LEU	0	0.029	0.017	29.307	0.001	0.001	0.000	0.000	0.000	0.000
35	A	44	ARG	1	0.844	0.932	28.985	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.012	0.011	23.914	0.004	0.004	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.773	-0.865	25.067	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.002	-0.004	26.271	0.002	0.002	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.013	0.000	22.969	0.005	0.005	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.857	0.928	21.677	0.049	0.049	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.009	-0.010	22.186	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.789	0.884	23.307	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.021	0.012	16.054	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.042	-0.025	19.697	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.801	0.866	20.939	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	55	TRP	0	0.005	0.020	14.710	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.007	-0.012	18.258	0.008	0.008	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.911	-0.953	19.006	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.027	-0.021	22.333	0.002	0.002	0.000	0.000	0.000	0.000
50	A	59	VAL	0	-0.086	-0.030	17.338	0.002	0.002	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.937	0.962	19.737	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.001	0.004	13.189	0.001	0.001	0.000	0.000	0.000	0.000
53	A	62	ASN	0	0.007	-0.016	16.187	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	63	ASP	-1	-0.975	-0.981	18.133	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.814	-0.884	18.085	0.112	0.112	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.022	-0.010	16.341	0.007	0.007	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.861	0.921	14.397	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	67	PHE	0	-0.018	0.005	11.974	0.071	0.071	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.063	-0.038	11.529	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.026	-0.018	9.533	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.907	-0.960	3.172	-1.777	-0.390	0.119	-0.905	-0.600	-0.008
62	A	71	ALA	0	0.011	-0.001	4.699	0.597	0.745	0.000	-0.009	-0.139	0.000
63	A	72	PRO	0	0.007	0.023	6.615	-0.220	-0.220	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.028	-0.013	9.958	0.079	0.079	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.905	-0.960	12.872	0.252	0.252	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.994	0.981	13.372	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.032	0.019	14.091	0.050	0.050	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.030	-0.007	10.759	0.014	0.014	0.000	0.000	0.000	0.000
69	A	78	GLN	0	-0.041	-0.018	9.428	0.120	0.120	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.006	0.017	10.041	0.082	0.082	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.009	0.015	11.805	0.009	0.009	0.000	0.000	0.000	0.000
72	A	81	LYS	1	0.909	0.951	2.828	-4.890	-4.661	0.325	-0.246	-0.308	0.000
73	A	82	SER	0	0.015	0.008	7.976	0.016	0.016	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.017	-0.004	9.179	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.007	-0.005	9.157	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.926	-0.980	3.774	1.294	1.749	0.004	-0.182	-0.277	-0.001
77	A	86	GLU	-1	-0.926	-0.968	8.357	0.164	0.164	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.006	0.001	11.698	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.018	-0.020	8.426	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	89	LEU	0	0.018	0.024	10.031	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	90	LEU	0	-0.012	0.012	12.979	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.005	-0.011	15.325	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.898	-0.953	12.077	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	93	SER	0	-0.101	-0.047	15.921	0.003	0.003	0.000	0.000	0.000	0.000
85	A	94	ALA	0	-0.019	-0.004	18.429	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	95	GLN	0	0.058	0.023	17.541	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	96	LYS	1	0.898	0.945	17.263	0.101	0.101	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.056	-0.036	21.648	0.005	0.005	0.000	0.000	0.000	0.000
89	A	98	SER	0	-0.012	0.000	24.019	0.000	0.000	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.965	0.965	19.841	0.107	0.107	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.890	0.946	23.317	0.023	0.023	0.000	0.000	0.000	0.000
92	A	101	TYR	0	-0.001	0.012	27.870	0.004	0.004	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.858	-0.922	28.415	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	103	LEU	0	-0.069	-0.034	28.740	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.071	-0.031	31.853	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.022	0.019	34.042	0.003	0.003	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.818	-0.878	35.705	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	107	GLN	0	-0.003	-0.035	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.064	-0.039	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.975	-0.995	36.147	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.018	-0.025	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.047	-0.005	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	VAL	0	-0.037	-0.020	30.423	0.003	0.003	0.000	0.000	0.000	0.000
104	A	113	PHE	0	-0.095	-0.036	33.435	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.908	-0.961	32.838	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.696	-0.829	33.765	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.876	0.923	35.592	0.031	0.031	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.866	-0.921	37.784	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	118	MET	0	-0.063	0.001	33.358	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.931	0.954	39.256	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	PRO	0	-0.022	-0.042	40.648	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.001	0.011	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.074	0.050	37.781	0.001	0.001	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.871	0.931	36.171	0.019	0.019	0.000	0.000	0.000	0.000
115	A	124	ALA	0	-0.054	-0.028	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.030	0.013	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	126	HIS	0	-0.062	-0.047	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.810	0.874	31.163	0.027	0.027	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.990	1.009	32.051	0.007	0.007	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.001	-0.004	29.174	0.001	0.001	0.000	0.000	0.000	0.000
121	A	130	ASN	0	0.018	-0.006	27.335	0.000	0.000	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.938	-0.950	27.406	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.031	-0.022	27.907	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.019	-0.001	22.827	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	SER	0	0.000	-0.014	24.052	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.899	0.956	25.177	0.015	0.015	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.824	0.895	22.608	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.050	-0.011	18.382	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.964	0.981	19.517	0.055	0.055	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.023	-0.027	14.071	0.015	0.015	0.000	0.000	0.000	0.000
131	A	140	THR	0	0.059	0.047	18.998	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	141	SER	0	-0.016	0.000	15.863	0.002	0.002	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.024	-0.008	14.958	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.003	-0.006	12.555	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.951	0.968	14.689	0.224	0.224	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.788	0.883	14.681	0.199	0.199	0.000	0.000	0.000	0.000
137	A	146	THR	0	-0.053	-0.035	18.578	0.008	0.008	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.022	0.015	21.537	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	TRP	0	-0.034	-0.008	20.082	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.097	0.060	24.671	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.009	0.001	24.003	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.019	-0.045	27.445	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.820	-0.924	29.453	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.055	0.021	29.796	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.901	0.958	29.557	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.014	-0.012	25.367	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	LEU	0	-0.032	0.004	24.836	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.846	-0.939	25.754	0.019	0.019	0.000	0.000	0.000	0.000
149	A	158	LYS	1	0.927	0.990	22.327	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	159	ILE	0	0.005	-0.002	20.370	0.007	0.007	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.028	0.021	21.942	0.007	0.007	0.000	0.000	0.000	0.000
152	A	161	ASP	-1	-0.884	-0.959	23.876	0.041	0.041	0.000	0.000	0.000	0.000
153	A	162	GLN	0	-0.071	-0.052	18.995	0.001	0.001	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.000	0.006	18.418	0.014	0.014	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.009	0.010	20.130	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.830	0.911	21.655	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	166	PHE	0	0.046	0.021	16.231	0.007	0.007	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.031	-0.017	18.208	0.017	0.017	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.801	-0.882	19.854	0.079	0.079	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-1.037	-1.021	17.333	0.206	0.206	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.009	-0.002	14.315	0.020	0.020	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.885	-0.945	18.101	0.073	0.073	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.999	1.006	21.606	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.090	-0.024	17.637	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	PHE	0	-0.059	-0.050	15.600	0.012	0.012	0.000	0.000	0.000	0.000
166	A	175	PRO	0	0.047	0.045	21.487	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	176	ILE	0	-0.013	-0.022	21.573	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.845	-0.923	25.669	0.084	0.084	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.028	-0.008	27.707	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	179	VAL	0	-0.019	-0.018	26.710	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	180	CYS	0	0.005	-0.004	24.985	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	181	HIS	0	0.044	0.027	27.606	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.961	0.985	31.208	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.033	-0.033	25.794	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	184	ALA	0	0.001	0.014	29.842	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.917	-0.964	31.012	0.019	0.019	0.000	0.000	0.000	0.000
177	A	186	ILE	0	-0.037	-0.018	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.817	-0.853	27.580	0.011	0.011	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.021	-0.007	32.288	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.944	-0.965	35.659	0.004	0.004	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.941	-0.971	37.369	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.119	-0.049	36.695	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.854	-0.946	39.871	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	ASP	-1	-0.884	-0.936	42.888	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.806	-0.923	43.168	0.006	0.006	0.000	0.000	0.000	0.000
186	A	195	ALA	0	-0.057	-0.009	43.456	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	SER	0	-0.002	-0.021	39.724	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.018	0.015	38.903	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.003	-0.011	39.085	0.002	0.002	0.000	0.000	0.000	0.000
190	A	199	ILE	0	-0.054	-0.019	36.778	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.008	-0.007	33.348	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	LYS	1	0.983	1.000	34.863	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.954	-0.977	36.081	0.014	0.014	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.070	-0.041	33.061	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.060	0.033	30.994	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	GLY	0	0.039	0.034	31.092	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	GLY	0	-0.042	-0.040	31.233	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.090	-0.055	26.617	0.004	0.004	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.743	-0.885	26.680	0.035	0.035	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.018	0.015	28.845	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	210	ALA	0	0.051	0.028	29.134	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	MET	0	0.005	0.010	29.369	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	212	SER	0	-0.063	-0.024	32.085	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.853	-0.926	34.628	0.031	0.031	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.024	0.005	34.752	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	215	ALA	0	-0.010	-0.005	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.042	-0.034	38.095	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	217	GLN	0	-0.013	-0.019	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.810	0.914	40.062	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.025	-0.020	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	ASP	-1	-0.916	-0.964	44.349	0.014	0.014	0.000	0.000	0.000	0.000
212	A	221	ALA	0	-0.075	-0.029	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	222	ILE	0	-0.043	-0.017	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.074	-0.024	48.634	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	NME	0	-0.042	-0.005	50.695	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )