FMO DATABASE

FMODB ID: ZN69N

Calculation Name: 5AWE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AWE

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK23

Base Structure: X-ray

Registration Date: 2023-09-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005872.191492
FMO2-HF: Nuclear repulsion	1925692.340158
FMO2-HF: Total energy	-80179.851334
FMO2-MP2: Total energy	-80411.164539

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.
-23.36	-18.984	15.459	-8.529	-11.306	-0.073

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 : -0.022 / q_NPA : -0.005

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	VAL	0	-0.011	-0.017	3.877	-0.271	1.342	-0.009	-0.856	-0.748	0.004
4	A	4	ARG	1	0.754	0.814	6.510	2.388	2.388	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.820	-0.885	1.826	-14.931	-18.465	10.697	-4.259	-2.904	-0.052
6	A	6	TRP	0	-0.033	-0.020	2.607	-0.640	0.343	0.183	-0.317	-0.849	-0.001
7	A	7	MET	0	-0.076	-0.021	7.183	0.346	0.346	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.007	0.013	10.295	0.140	0.140	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.850	0.889	13.482	0.586	0.586	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.860	-0.905	14.895	-0.469	-0.469	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.011	0.010	17.291	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.001	-0.002	19.715	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.010	0.001	22.645	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.018	-0.012	24.960	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.065	0.045	28.461	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.056	0.018	30.837	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.822	-0.880	32.640	-0.187	-0.187	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.031	-0.018	32.812	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.033	0.010	34.931	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.051	0.020	33.757	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.002	-0.013	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.914	-0.961	34.414	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.006	0.009	29.954	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.017	-0.005	29.752	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.906	0.961	30.820	0.115	0.115	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.052	0.025	27.908	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.005	-0.001	24.703	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.942	0.969	26.514	0.098	0.098	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.907	-0.934	28.328	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.857	0.913	24.472	0.186	0.186	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	0.014	23.732	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.019	0.019	19.154	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.882	0.913	21.834	0.202	0.202	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.898	0.978	18.081	0.415	0.415	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.009	0.016	22.013	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.020	0.014	20.470	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.005	-0.002	23.130	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.005	0.009	23.871	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.791	-0.898	27.334	-0.216	-0.216	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.016	-0.007	29.722	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.010	0.005	28.258	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.815	0.881	25.399	0.367	0.367	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.034	0.002	20.660	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.062	-0.031	24.648	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.053	0.012	25.990	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.011	21.165	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.037	0.041	24.644	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.042	-0.078	23.113	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.807	-0.898	25.560	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.845	0.899	27.376	0.175	0.175	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.816	-0.860	27.025	-0.248	-0.248	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.019	-0.014	28.968	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.764	0.859	30.775	0.155	0.155	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.833	-0.903	32.273	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	0.011	34.644	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.017	0.004	35.893	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.014	-0.010	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.012	0.009	41.534	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.873	0.926	43.730	0.082	0.082	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.022	0.015	47.505	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.030	-0.007	50.946	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.064	-0.050	51.162	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.018	0.006	46.471	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.010	-0.018	50.421	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.026	-0.006	47.577	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.043	0.016	47.866	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.777	-0.826	48.918	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.025	0.014	42.802	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.016	44.246	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.078	0.030	44.336	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.026	-0.008	43.776	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.033	0.009	38.878	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.059	-0.034	39.909	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.795	0.892	41.950	0.107	0.107	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.038	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.045	-0.039	36.329	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	-0.010	29.759	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.747	0.800	32.278	0.199	0.199	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.866	-0.903	34.046	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.037	-0.017	31.737	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.085	-0.015	28.488	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.028	25.833	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.911	0.936	26.224	0.269	0.269	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.008	-0.003	24.798	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.020	-0.002	20.528	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.009	18.204	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.026	-0.030	16.363	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.013	0.010	10.752	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.754	-0.863	11.775	-1.354	-1.354	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.024	-0.005	10.407	-0.287	-0.287	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.836	-0.907	8.357	-2.269	-2.269	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.013	0.014	8.493	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.041	0.023	4.321	-0.833	-0.684	-0.001	-0.063	-0.085	0.000
94	A	94	LEU	0	-0.004	-0.001	3.286	0.591	1.868	0.061	-0.453	-0.885	0.001
95	A	95	GLU	-1	-0.831	-0.954	2.669	-10.351	-7.763	2.549	-2.046	-3.091	-0.027
96	A	96	LYS	1	0.816	0.898	5.938	2.136	2.136	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.039	0.011	8.382	0.406	0.406	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.026	-0.017	7.975	0.331	0.331	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.008	0.004	9.647	0.244	0.244	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.008	-0.003	11.761	0.153	0.153	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.083	-0.021	11.513	0.163	0.163	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.965	-0.980	13.782	-0.273	-0.273	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.771	-0.851	15.552	-0.520	-0.520	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.757	0.844	17.570	0.598	0.598	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.934	0.971	18.901	0.262	0.262	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.008	0.022	18.366	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.012	-0.010	17.301	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.040	-0.065	15.197	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.032	0.001	12.738	0.062	0.062	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.001	-0.003	14.529	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.003	0.013	11.062	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.004	0.011	14.136	0.136	0.136	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.822	-0.903	14.498	-1.140	-1.140	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.004	-0.003	16.608	0.104	0.104	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.812	-0.881	19.166	-0.476	-0.476	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.908	0.964	18.801	0.603	0.603	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.037	0.008	17.957	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.056	-0.028	13.912	0.055	0.055	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.025	0.004	13.937	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.064	-0.023	14.413	0.038	0.038	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.034	0.027	7.718	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.012	-0.037	12.181	0.111	0.111	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.093	0.027	11.798	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.064	-0.031	12.742	0.083	0.083	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.760	-0.833	9.332	-0.399	-0.399	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.035	0.023	7.849	0.114	0.114	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.018	-0.008	8.101	0.239	0.239	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.818	0.901	9.535	0.470	0.470	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.064	0.037	4.462	0.220	0.309	-0.001	-0.010	-0.078	0.000
130	A	130	PHE	0	0.012	-0.001	3.718	0.665	0.966	0.001	-0.032	-0.270	0.000
131	A	131	ILE	0	-0.057	-0.047	6.821	0.325	0.325	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.934	-0.960	6.562	2.372	2.372	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.036	0.009	2.343	-1.859	-0.949	1.979	-0.493	-2.396	0.002
134	A	134	LEU	0	-0.011	0.001	5.475	0.128	0.128	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.063	0.031	8.237	-0.546	-0.546	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.087	-0.044	10.559	-0.386	-0.386	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.935	0.952	12.826	-0.768	-0.768	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.009	0.010	11.273	-0.100	-0.100	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.002	0.013	15.491	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.041	0.026	17.921	0.067	0.067	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.026	-0.004	19.199	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.835	0.893	16.302	-0.393	-0.393	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.001	-0.004	17.979	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.047	-0.039	18.020	0.063	0.063	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.014	-0.010	18.748	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.738	-0.816	19.974	0.270	0.270	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.030	0.027	18.014	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.031	0.006	21.981	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.921	-0.955	21.094	0.187	0.187	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.008	21.825	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.011	-0.018	19.840	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.005	0.007	19.742	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.011	0.011	21.324	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.021	0.008	13.939	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.013	0.000	18.331	0.058	0.058	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.023	0.017	19.533	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.001	0.015	16.304	0.028	0.028	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.003	-0.014	17.443	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.057	-0.038	19.278	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.001	0.012	22.731	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.028	-0.017	18.228	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.014	0.016	20.920	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.003	-0.003	22.774	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.028	0.017	20.496	0.042	0.042	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.036	-0.039	15.908	0.027	0.027	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.025	0.002	12.402	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.050	-0.011	10.010	0.099	0.099	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.039	-0.041	8.637	0.420	0.420	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.017	-0.002	9.197	-0.354	-0.354	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.009	0.019	9.106	0.100	0.100	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.001	-0.001	11.037	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.029	-0.004	14.065	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.004	-0.011	16.619	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.035	0.027	15.406	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.046	-0.026	20.090	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.004	-0.021	23.805	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.049	0.044	25.997	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.052	-0.027	23.490	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.011	-0.021	14.864	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.824	0.885	19.427	-0.204	-0.204	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.006	0.004	14.153	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.050	-0.029	14.446	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.023	0.016	13.429	0.091	0.091	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.834	0.929	12.571	-1.130	-1.130	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.047	0.020	14.287	0.142	0.142	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.004	15.744	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.040	0.018	18.234	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.924	-0.971	20.617	0.397	0.397	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.764	-0.884	23.778	0.410	0.410	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.013	0.005	20.267	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.908	-0.970	22.994	0.464	0.464	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.020	0.016	26.171	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.037	-0.005	20.786	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.020	-0.023	24.001	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.845	0.912	25.477	-0.289	-0.289	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.794	0.880	23.832	-0.482	-0.482	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.011	-0.004	21.248	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.842	-0.905	25.469	0.256	0.256	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.061	-0.023	28.570	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.035	-0.009	26.786	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.032	-0.010	28.801	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.884	-0.953	22.671	0.344	0.344	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.892	0.930	25.343	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	-0.005	23.927	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.109	-0.044	22.780	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.780	-0.861	21.846	0.368	0.368	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.044	0.032	22.715	0.040	0.040	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.849	0.933	21.050	-0.390	-0.390	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.070	0.025	21.756	0.046	0.046	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.030	0.002	17.854	0.003	0.003	0.000	0.000	0.000	0.000

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