FMO DATABASE

FMODB ID: R9878

Calculation Name: 2DG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DG6

Chain ID: A

ChEMBL ID:

UniProt ID: O86531

Base Structure: X-ray

Registration Date: 2023-06-22

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2149727.821523
FMO2-HF: Nuclear repulsion	2068915.298235
FMO2-HF: Total energy	-80812.523288
FMO2-MP2: Total energy	-81049.279513

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.
-37.733	-36.137	35.581	-15.34	-21.834	-0.034

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 : 0.042 / q_NPA : 0.074

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	LEU	0	0.086	0.034	2.690	-2.118	0.477	0.738	-1.537	-1.796	-0.005
4	A	4	ALA	0	0.030	0.016	5.492	0.665	0.665	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.851	-0.925	2.022	1.149	2.701	2.499	-1.657	-2.395	-0.009
6	A	6	LEU	0	0.049	0.031	3.135	0.351	2.351	0.939	-0.773	-2.166	-0.001
7	A	7	SER	0	-0.048	-0.028	4.168	-1.030	-1.379	0.030	0.568	-0.249	0.000
8	A	8	LYS	1	0.951	0.963	7.277	-1.781	-1.781	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.783	0.824	2.164	-12.053	-23.422	23.073	-6.689	-5.015	0.040
10	A	10	SER	0	-0.034	-0.033	6.864	-0.898	-0.898	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.012	0.010	8.396	-0.365	-0.365	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.013	0.006	10.211	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.047	0.053	10.884	0.116	0.116	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.075	0.000	10.662	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.040	0.004	11.591	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.011	-0.035	14.242	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.033	0.033	8.013	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	18	LYN	0	0.037	0.036	11.796	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.027	-0.033	13.433	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.075	0.020	11.999	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.052	-0.018	9.592	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.885	0.949	13.359	0.194	0.194	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.940	-0.970	16.700	-0.234	-0.234	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.002	-0.002	16.196	0.028	0.028	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.035	-0.010	14.446	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.036	-0.013	7.291	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.085	0.043	9.629	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.023	0.005	9.631	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.012	0.000	7.929	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.074	-0.053	2.417	0.137	1.353	0.874	-0.514	-1.575	0.000
31	A	40	ASP	-1	-0.768	-0.884	2.512	-15.537	-12.430	2.984	-2.617	-3.473	-0.033
32	A	41	GLU	-1	-0.839	-0.934	2.488	-5.540	-3.969	3.632	-1.938	-3.265	-0.024
33	A	42	ASP	-1	-0.806	-0.896	3.497	-0.837	-0.904	0.005	0.240	-0.177	0.000
34	A	43	HIS	0	0.002	0.015	3.326	-0.580	-0.269	0.009	-0.053	-0.267	0.000
35	A	44	LEU	0	-0.070	-0.037	2.336	0.803	1.729	0.798	-0.347	-1.376	-0.002
36	A	45	ARG	1	0.893	0.946	4.285	2.884	2.987	0.000	-0.023	-0.080	0.000
37	A	46	ARG	1	0.786	0.885	7.276	1.456	1.456	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.002	-0.010	7.419	0.395	0.395	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.917	0.944	7.471	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.043	0.046	10.242	0.124	0.124	0.000	0.000	0.000	0.000
41	A	50	VAL	0	0.027	0.009	12.212	0.095	0.095	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.812	0.882	12.130	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.024	0.023	14.480	0.048	0.048	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.052	0.020	16.406	0.026	0.026	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.026	-0.006	17.234	0.028	0.028	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.058	-0.021	16.973	0.059	0.059	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.020	0.000	19.005	0.017	0.017	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.033	0.018	20.619	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.853	0.940	22.352	0.058	0.058	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.016	0.012	21.264	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.004	0.000	22.177	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.040	0.009	19.506	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.020	-0.022	21.190	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	63	THR	0	0.049	0.028	23.553	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.011	0.002	18.484	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.883	0.954	19.016	0.243	0.243	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.888	-0.933	20.087	-0.293	-0.293	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.003	0.004	19.280	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.029	-0.035	14.555	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.018	0.022	17.689	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	70	HIS	0	-0.008	-0.008	19.945	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.090	-0.052	15.603	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.835	-0.897	14.859	-1.016	-1.016	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.848	-0.886	17.590	-0.414	-0.414	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.962	-0.989	19.932	-0.567	-0.567	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.092	-0.058	21.777	0.036	0.036	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.002	0.002	24.589	0.041	0.041	0.000	0.000	0.000	0.000
68	A	77	GLY	0	0.012	0.012	24.343	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.986	0.978	19.688	0.482	0.482	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.038	-0.020	23.479	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.048	0.030	26.323	0.014	0.014	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.908	0.966	19.327	0.566	0.566	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.001	0.004	21.145	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.014	0.012	23.330	0.014	0.014	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.015	0.005	25.249	0.015	0.015	0.000	0.000	0.000	0.000
76	A	85	ALA	0	0.010	-0.001	20.896	0.009	0.009	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.020	-0.024	22.833	0.015	0.015	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.023	-0.022	24.423	0.020	0.020	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.038	0.051	24.257	0.015	0.015	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.087	-0.043	21.318	0.007	0.007	0.000	0.000	0.000	0.000
81	A	90	PRO	0	-0.053	-0.040	24.796	0.010	0.010	0.000	0.000	0.000	0.000
82	A	91	GLN	0	0.010	0.007	27.971	0.010	0.010	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.910	-0.941	31.186	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.056	-0.041	34.699	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.915	-0.970	37.900	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	95	PRO	0	-0.031	-0.012	39.921	0.005	0.005	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.850	-0.920	43.160	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.800	-0.888	44.096	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.048	-0.011	47.552	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.846	-0.915	49.008	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.006	-0.009	50.434	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.008	-0.019	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.012	-0.004	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.015	0.015	46.904	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.022	-0.020	48.902	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.019	0.011	44.794	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.808	0.865	41.168	0.088	0.088	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.038	-0.007	45.116	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.856	-0.932	46.428	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.007	-0.007	40.266	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.928	-0.969	42.236	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.992	0.995	43.794	0.061	0.061	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.005	0.007	40.086	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.050	-0.030	37.658	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.953	-0.965	40.719	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.078	-0.041	43.574	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.052	-0.022	38.066	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.030	0.034	39.257	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	118	TRP	0	-0.090	-0.037	34.842	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.797	-0.937	37.229	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	120	THR	0	0.019	0.012	31.936	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.023	-0.024	34.198	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.853	0.937	35.418	0.099	0.099	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.962	-0.973	36.422	-0.148	-0.148	0.000	0.000	0.000	0.000
115	A	124	LEU	0	-0.073	-0.036	31.159	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.002	0.004	35.268	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	126	PRO	0	-0.059	-0.022	37.719	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.006	-0.010	34.607	0.001	0.001	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.003	0.021	32.805	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	PRO	0	0.034	0.020	30.756	0.011	0.011	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.041	0.015	29.506	0.010	0.010	0.000	0.000	0.000	0.000
122	A	131	HIS	0	0.012	0.005	32.731	0.009	0.009	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.919	0.963	35.022	0.129	0.129	0.000	0.000	0.000	0.000
124	A	133	SER	0	0.016	0.005	34.207	0.009	0.009	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.012	0.014	36.560	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	VAL	0	-0.002	-0.006	38.104	0.007	0.007	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.010	-0.005	39.308	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.036	-0.018	38.754	0.006	0.006	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.020	0.001	40.854	0.006	0.006	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.021	0.004	43.578	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.052	-0.021	43.794	0.004	0.004	0.000	0.000	0.000	0.000
132	A	141	LEU	0	0.000	0.006	43.227	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.944	0.977	46.744	0.052	0.052	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.896	0.964	46.225	0.050	0.050	0.000	0.000	0.000	0.000
135	A	144	LEU	0	-0.099	-0.045	47.694	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.918	-0.955	51.203	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.045	-0.013	48.762	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.038	-0.021	49.809	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	148	TRP	0	-0.002	-0.022	41.574	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.860	-0.939	47.449	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.003	-0.003	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.889	-0.960	45.361	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.089	-0.025	45.047	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	MET	0	-0.036	-0.024	41.945	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.049	0.023	41.419	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	PRO	0	0.000	-0.003	40.988	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	TYR	0	-0.010	-0.004	38.995	0.002	0.002	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.021	0.014	37.081	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.890	-0.948	35.979	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.046	-0.019	35.662	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	MET	0	-0.034	-0.029	32.986	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	MET	0	0.008	0.019	31.477	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.926	-0.960	30.952	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.058	-0.033	28.396	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.046	0.031	27.205	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.932	0.954	26.069	0.092	0.092	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.906	0.963	25.869	0.041	0.041	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.902	-0.945	23.043	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.023	-0.035	21.471	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.850	-0.905	21.082	-0.159	-0.159	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.064	-0.034	17.625	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	MET	0	-0.072	-0.043	15.325	0.009	0.009	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.939	-0.988	16.305	-0.313	-0.313	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.063	-0.024	17.640	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	174	HIS	0	-0.044	-0.020	13.252	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.074	-0.041	12.183	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.007	0.006	13.110	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.966	-0.979	10.104	-0.742	-0.742	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.061	-0.033	10.803	-0.225	-0.225	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.773	-0.889	11.766	-0.634	-0.634	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.948	0.951	13.854	0.532	0.532	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.009	-0.003	17.360	0.067	0.067	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.813	-0.894	11.138	-1.170	-1.170	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.078	-0.021	15.253	0.081	0.081	0.000	0.000	0.000	0.000
175	A	184	ALA	0	0.012	-0.002	16.197	0.065	0.065	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.017	0.002	17.839	0.047	0.047	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.009	-0.015	15.604	0.045	0.045	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.007	0.002	17.670	0.053	0.053	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.005	0.023	20.343	0.032	0.032	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.032	-0.018	19.906	0.025	0.025	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.072	-0.026	16.991	0.032	0.032	0.000	0.000	0.000	0.000
182	A	191	PHE	0	0.069	0.022	19.462	0.032	0.032	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.040	0.019	23.711	0.023	0.023	0.000	0.000	0.000	0.000
184	A	193	PRO	0	-0.025	-0.024	24.434	0.011	0.011	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.012	0.009	24.505	0.010	0.010	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.090	0.041	26.544	0.009	0.009	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.954	0.992	29.248	0.014	0.014	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.069	-0.040	29.997	0.003	0.003	0.000	0.000	0.000	0.000
189	A	198	LEU	0	0.030	0.012	29.023	0.004	0.004	0.000	0.000	0.000	0.000
190	A	199	HIS	0	0.043	0.036	32.551	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.902	0.935	34.595	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.027	0.020	34.383	0.002	0.002	0.000	0.000	0.000	0.000
193	A	202	ALA	0	0.020	0.019	36.663	0.002	0.002	0.000	0.000	0.000	0.000
194	A	203	GLN	0	-0.020	-0.018	38.352	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.965	-0.968	40.176	0.026	0.026	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.794	-0.895	40.321	0.026	0.026	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.839	-0.919	42.157	0.002	0.002	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.064	-0.049	44.287	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	ALA	0	-0.015	0.000	45.276	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.771	0.881	42.628	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.815	0.900	47.300	0.005	0.005	0.000	0.000	0.000	0.000
202	A	211	TYR	0	-0.055	-0.035	48.345	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.012	0.035	50.116	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ILE	0	-0.034	-0.026	45.541	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.966	-0.976	48.458	0.028	0.028	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.053	-0.023	44.622	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	GLU	-1	-0.969	-0.983	48.692	0.031	0.031	0.000	0.000	0.000	0.000

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