FMO DATABASE

FMODB ID: NNV8Q

Calculation Name: 2DG8-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2DG8

Chain ID: A

ChEMBL ID:
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UniProt ID: Q93J02

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1788335.740718
FMO2-HF: Nuclear repulsion	1719581.413983
FMO2-HF: Total energy	-68754.326735
FMO2-MP2: Total energy	-68958.821326

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-200.823	-212.711	48.82	-19.996	-16.937	0.231

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.752 / q_NPA : -0.856

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	9	GLN	0	0.020	-0.006	3.262	0.458	2.296	0.020	-0.715	-1.144	0.001
4	A	10	ARG	1	0.839	0.914	1.704	-121.477	-125.003	22.120	-9.685	-8.910	0.111
5	A	11	ARG	1	0.752	0.841	3.702	-34.793	-34.205	0.069	-0.250	-0.406	0.003
6	A	12	GLU	-1	-0.765	-0.867	6.969	26.341	26.341	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.843	0.918	1.737	-115.639	-126.427	26.611	-9.346	-6.477	0.116
8	A	14	ILE	0	-0.021	-0.003	7.303	-3.864	-3.864	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.004	0.014	9.759	-2.862	-2.862	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.004	-0.001	10.307	-2.021	-2.021	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.060	0.031	11.051	-1.968	-1.968	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.051	-0.046	12.767	-1.962	-1.962	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.011	0.001	15.141	-1.217	-1.217	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.810	-0.887	13.709	20.398	20.398	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.073	-0.027	16.736	-0.951	-0.951	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.027	-0.026	18.622	-0.923	-0.923	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.014	0.008	20.383	-0.795	-0.795	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.835	-0.880	18.743	16.032	16.032	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.851	-0.912	20.390	14.812	14.812	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.063	0.048	23.626	-0.494	-0.494	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.008	-0.030	23.211	0.540	0.540	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.034	-0.016	24.372	0.264	0.264	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.801	0.892	22.836	-13.360	-13.360	0.000	0.000	0.000	0.000
24	A	30	VAL	0	0.056	0.039	19.379	0.826	0.826	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.037	-0.031	19.203	-0.513	-0.513	0.000	0.000	0.000	0.000
26	A	32	HIS	0	0.077	0.025	16.253	0.817	0.817	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.951	0.966	15.481	-13.640	-13.640	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.896	0.956	16.356	-13.601	-13.601	0.000	0.000	0.000	0.000
29	A	35	ILE	0	0.063	0.036	12.777	0.568	0.568	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.010	-0.010	11.514	1.910	1.910	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.059	-0.029	11.282	1.327	1.327	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.755	0.850	12.736	-16.867	-16.867	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.008	0.011	8.186	0.771	0.771	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.008	0.010	7.392	5.587	5.587	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.051	-0.030	5.847	6.219	6.219	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.029	0.020	7.693	-4.422	-4.422	0.000	0.000	0.000	0.000
37	A	43	LEU	0	0.053	0.015	10.887	0.925	0.925	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.026	0.017	13.508	-0.354	-0.354	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.012	-0.029	8.706	1.186	1.186	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.037	0.001	10.553	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	47	THR	0	0.004	-0.008	13.316	-0.770	-0.770	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.066	-0.017	9.566	-0.832	-0.832	0.000	0.000	0.000	0.000
43	A	49	HIS	0	0.004	0.005	7.148	-2.382	-2.382	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.001	-0.001	11.274	-0.564	-0.564	0.000	0.000	0.000	0.000
45	A	51	THR	0	0.000	-0.013	15.792	-0.570	-0.570	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.025	0.006	19.229	-0.782	-0.782	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.032	-0.023	18.687	0.629	0.629	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.833	-0.905	20.531	12.821	12.821	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.034	0.033	17.005	-0.308	-0.308	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.032	-0.012	14.273	0.253	0.253	0.000	0.000	0.000	0.000
51	A	57	LEU	0	0.026	0.008	17.178	0.430	0.430	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.793	0.876	19.839	-12.729	-12.729	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.742	-0.833	15.010	20.862	20.862	0.000	0.000	0.000	0.000
54	A	60	ALA	0	-0.047	-0.015	16.138	0.388	0.388	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.037	-0.002	17.044	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.020	0.023	20.155	-0.473	-0.473	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.861	0.907	11.378	-24.349	-24.349	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.012	-0.002	17.820	0.066	0.066	0.000	0.000	0.000	0.000
59	A	65	THR	0	0.014	0.007	20.248	-0.449	-0.449	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.868	-0.927	19.736	14.459	14.459	0.000	0.000	0.000	0.000
61	A	67	HIS	0	-0.093	-0.047	19.170	0.227	0.227	0.000	0.000	0.000	0.000
62	A	68	ILE	0	0.045	0.025	21.084	-0.411	-0.411	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.030	-0.021	24.478	-0.522	-0.522	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.031	-0.016	22.027	-0.395	-0.395	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.062	0.045	24.099	-0.312	-0.312	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.005	-0.016	26.265	-0.501	-0.501	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.835	-0.917	26.868	10.340	10.340	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.981	-0.974	25.123	11.795	11.795	0.000	0.000	0.000	0.000
69	A	75	HIS	0	-0.013	-0.015	28.136	-0.631	-0.631	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.065	-0.042	31.571	-0.369	-0.369	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.048	-0.028	31.088	-0.303	-0.303	0.000	0.000	0.000	0.000
72	A	78	ALA	0	-0.036	-0.011	31.808	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.008	0.020	33.331	-0.231	-0.231	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.006	0.008	36.902	0.043	0.043	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.880	-0.941	39.370	7.115	7.115	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.881	0.893	40.877	-6.486	-6.486	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.834	-0.880	42.715	6.804	6.804	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.830	-0.912	39.488	7.917	7.917	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.016	0.000	38.119	0.187	0.187	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.765	0.846	38.765	-6.788	-6.788	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.815	-0.901	40.468	7.547	7.547	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.047	0.023	35.180	0.091	0.091	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.002	-0.012	35.624	0.224	0.224	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.036	-0.026	37.003	0.055	0.055	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.816	-0.865	34.352	8.607	8.607	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.004	0.014	30.931	0.134	0.134	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.032	-0.018	32.792	0.166	0.166	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.062	-0.029	34.936	0.022	0.022	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.794	-0.883	28.688	10.923	10.923	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.043	-0.029	27.820	0.293	0.293	0.000	0.000	0.000	0.000
91	A	97	SER	0	-0.085	-0.064	30.568	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.914	-0.933	32.142	8.643	8.643	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.868	-0.918	27.958	10.601	10.601	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.056	-0.063	23.760	0.476	0.476	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.028	0.009	26.713	0.067	0.067	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.852	0.900	16.110	-17.496	-17.496	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.777	-0.859	22.961	13.891	13.891	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.061	0.053	24.676	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	105	VAL	0	-0.011	-0.009	25.062	-0.200	-0.200	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.059	-0.028	20.053	0.014	0.014	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.013	-0.003	24.271	0.041	0.041	0.000	0.000	0.000	0.000
102	A	108	GLN	0	0.042	0.017	27.162	-0.345	-0.345	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.843	-0.908	25.505	11.644	11.644	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.036	-0.003	24.417	-0.098	-0.098	0.000	0.000	0.000	0.000
105	A	111	TYR	0	-0.034	-0.050	26.746	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.028	-0.018	29.917	-0.499	-0.499	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.064	-0.035	25.252	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.035	0.017	29.230	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.015	0.008	30.825	-0.354	-0.354	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.901	0.950	31.645	-9.867	-9.867	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.009	-0.006	28.588	0.038	0.038	0.000	0.000	0.000	0.000
112	A	118	PRO	0	0.004	-0.016	31.077	0.265	0.265	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.052	0.043	28.898	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.056	0.012	23.470	0.425	0.425	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.844	0.908	28.376	-9.063	-9.063	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.851	-0.901	28.207	11.314	11.314	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.000	0.004	22.890	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	124	THR	0	0.056	0.027	27.008	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	125	HIS	0	-0.044	-0.011	29.795	-0.291	-0.291	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.812	-0.912	26.756	10.928	10.928	0.000	0.000	0.000	0.000
121	A	127	TRP	0	0.009	0.002	26.948	0.102	0.102	0.000	0.000	0.000	0.000
122	A	128	MET	0	0.052	0.020	28.580	-0.229	-0.229	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.796	0.895	28.680	-11.050	-11.050	0.000	0.000	0.000	0.000
124	A	130	ARG	1	0.812	0.882	22.771	-13.082	-13.082	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.057	0.033	29.407	0.156	0.156	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.842	0.920	30.988	-9.075	-9.075	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.053	-0.009	31.043	-0.217	-0.217	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.046	0.012	27.354	-0.488	-0.488	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.006	0.011	32.870	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.816	-0.925	36.291	8.263	8.263	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.718	0.871	29.718	-10.330	-10.330	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.779	0.887	35.217	-8.660	-8.660	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.006	0.007	38.987	-0.216	-0.216	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.774	-0.842	41.222	7.192	7.192	0.000	0.000	0.000	0.000
135	A	141	PRO	0	0.025	-0.012	40.651	0.048	0.048	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.046	-0.007	41.682	0.099	0.099	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.014	-0.050	43.895	0.104	0.104	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.035	0.028	38.569	0.090	0.090	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.929	0.957	39.203	-7.859	-7.859	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.048	-0.037	40.183	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.029	0.021	38.826	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	ASP	-1	-0.867	-0.952	34.465	9.463	9.463	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.027	-0.011	36.707	0.131	0.131	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.026	-0.008	38.969	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.033	0.020	34.065	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.848	-0.879	32.906	9.848	9.848	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.007	-0.007	35.795	0.007	0.007	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.046	-0.035	39.118	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.025	-0.001	32.449	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.021	-0.009	34.574	0.074	0.074	0.000	0.000	0.000	0.000
151	A	157	HIS	0	-0.019	-0.029	36.173	0.022	0.022	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.732	0.845	36.356	-8.622	-8.622	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.044	0.018	33.379	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.098	-0.040	34.299	0.134	0.134	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.017	0.016	37.544	-0.225	-0.225	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.858	0.934	39.849	-7.364	-7.364	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.916	-0.976	42.215	6.920	6.920	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.004	0.018	38.850	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	165	HIS	0	-0.004	0.006	41.040	-0.210	-0.210	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.054	0.020	41.837	0.177	0.177	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.758	0.818	38.122	-8.133	-8.133	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.005	0.002	42.743	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	169	LEU	0	0.006	0.010	44.735	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.018	0.015	39.686	0.045	0.045	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.060	0.041	42.795	0.004	0.004	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.885	-0.921	44.235	6.289	6.289	0.000	0.000	0.000	0.000
167	A	173	ALA	0	0.015	0.002	44.567	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.020	0.015	39.951	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.012	0.016	43.866	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.824	0.908	46.832	-6.362	-6.362	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.038	-0.013	43.186	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.006	-0.008	42.895	0.021	0.021	0.000	0.000	0.000	0.000
173	A	179	THR	0	-0.055	-0.026	46.172	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	180	THR	0	-0.046	-0.031	48.486	0.040	0.040	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.980	-0.975	51.488	5.653	5.653	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)