FMO DATABASE

FMODB ID: 52L6Z

Calculation Name: 5K9N-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: 5K9N

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9W469

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2423921.225275
FMO2-HF: Nuclear repulsion	2342581.61515
FMO2-HF: Total energy	-81339.610125
FMO2-MP2: Total energy	-81577.07337

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.
-15.45	-11.839	-0.01	-1.654	-1.945	0.003

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 : -0.941 / q_NPA : -0.986

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	ILE	0	-0.092	-0.034	3.417	-8.933	-5.948	-0.013	-1.435	-1.537	0.002
4	A	10	VAL	0	0.031	0.018	4.529	4.551	4.671	-0.001	-0.010	-0.108	0.000
5	A	11	VAL	0	-0.023	-0.005	7.131	-2.828	-2.828	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.918	0.964	9.140	-18.171	-18.171	0.000	0.000	0.000	0.000
7	A	13	GLN	0	-0.007	-0.013	12.487	-1.243	-1.243	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.045	-0.014	16.054	0.080	0.080	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.826	-0.912	18.573	12.964	12.964	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.022	-0.035	21.466	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.017	0.000	24.433	-0.393	-0.393	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.919	-0.954	18.162	15.941	15.941	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.028	0.004	21.522	0.373	0.373	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.891	-0.940	23.730	10.689	10.689	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.007	-0.018	20.401	-0.208	-0.208	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.023	0.024	19.468	0.354	0.354	0.000	0.000	0.000	0.000
17	A	23	MET	0	0.007	0.010	21.223	0.014	0.014	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.030	-0.022	23.346	-0.260	-0.260	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.051	-0.019	17.428	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.016	0.011	21.415	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.009	-0.012	23.279	-0.270	-0.270	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.042	-0.011	22.783	-0.312	-0.312	0.000	0.000	0.000	0.000
23	A	29	HIS	0	-0.019	-0.018	20.294	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	30	TYR	0	-0.014	-0.018	21.793	0.493	0.493	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.023	-0.045	23.843	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	32	PRO	0	-0.037	0.006	26.167	-0.337	-0.337	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.918	-0.974	24.814	11.753	11.753	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.854	-0.927	27.175	10.318	10.318	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.008	-0.010	28.743	-0.394	-0.394	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.029	0.015	31.612	-0.465	-0.465	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.007	-0.002	30.926	-0.356	-0.356	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.020	0.014	32.959	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.028	-0.011	34.629	-0.249	-0.249	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.020	0.006	36.746	-0.245	-0.245	0.000	0.000	0.000	0.000
35	A	41	HIS	0	0.025	-0.010	38.459	0.174	0.174	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.005	0.019	39.873	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	43	PRO	0	-0.008	0.013	36.693	0.150	0.150	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.937	-0.972	34.161	8.999	8.999	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.033	-0.003	30.788	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.851	-0.953	33.677	7.810	7.810	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.012	-0.028	33.941	0.281	0.281	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.058	0.023	33.784	0.209	0.209	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.857	-0.887	30.915	10.072	10.072	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.976	0.964	29.348	-9.369	-9.369	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.966	-0.986	29.089	9.257	9.257	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.049	0.030	29.229	0.228	0.228	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.004	0.001	25.057	0.418	0.418	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.023	-0.029	24.913	0.445	0.445	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.046	-0.010	26.698	0.229	0.229	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.001	-0.020	24.843	0.043	0.043	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.002	-0.007	22.410	0.380	0.380	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.032	-0.009	23.594	0.454	0.454	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.013	0.011	24.980	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.043	0.018	21.263	0.272	0.272	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.086	-0.066	19.981	0.791	0.791	0.000	0.000	0.000	0.000
56	A	62	CYS	0	-0.009	0.038	19.329	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.007	0.006	13.743	0.636	0.636	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.026	0.014	13.660	-0.639	-0.639	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.006	-0.007	9.567	1.879	1.879	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.054	-0.026	9.660	-1.777	-1.777	0.000	0.000	0.000	0.000
61	A	67	HIS	0	0.006	0.001	8.612	1.907	1.907	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.893	-0.957	10.022	17.545	17.545	0.000	0.000	0.000	0.000
63	A	69	GLY	0	-0.016	-0.007	11.703	-1.423	-1.423	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.933	0.972	13.693	-19.030	-19.030	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.004	0.004	13.432	1.530	1.530	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.031	-0.017	10.746	-0.676	-0.676	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.021	-0.022	12.786	-0.370	-0.370	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.022	0.011	14.493	0.566	0.566	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.019	-0.005	15.946	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.015	0.001	18.182	0.201	0.201	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.028	0.005	21.108	-0.283	-0.283	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.070	0.061	22.785	0.137	0.137	0.000	0.000	0.000	0.000
73	A	79	PRO	0	-0.090	-0.031	25.551	0.033	0.033	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.856	0.920	27.655	-10.478	-10.478	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.768	-0.925	31.047	9.187	9.187	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.044	-0.039	34.138	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.056	-0.019	37.214	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.887	-0.927	33.085	9.245	9.245	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.034	-0.016	36.345	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.945	-0.971	38.915	7.308	7.308	0.000	0.000	0.000	0.000
81	A	87	HIS	0	0.020	0.012	36.917	-0.219	-0.219	0.000	0.000	0.000	0.000
82	A	88	MET	0	0.021	0.003	34.613	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.035	-0.012	38.273	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.897	-0.959	41.912	6.808	6.808	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.955	-0.987	36.082	8.564	8.564	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.007	0.001	40.444	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.838	0.932	41.604	-6.885	-6.885	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.855	0.927	41.054	-7.785	-7.785	0.000	0.000	0.000	0.000
89	A	95	TYR	0	0.006	-0.003	39.214	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.011	0.029	42.945	0.035	0.035	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.006	-0.014	45.056	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.017	0.010	43.112	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.788	0.870	35.377	-8.532	-8.532	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.081	0.026	32.530	0.077	0.077	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.049	0.034	38.002	0.072	0.072	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.043	-0.019	39.958	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.013	-0.012	33.690	0.014	0.014	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.025	0.013	35.559	0.107	0.107	0.000	0.000	0.000	0.000
99	A	105	HIS	0	-0.052	-0.014	37.647	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.026	-0.021	34.903	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.029	0.004	32.011	0.042	0.042	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.016	0.019	35.581	0.097	0.097	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.010	0.000	38.288	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.008	-0.005	33.373	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.794	-0.861	33.397	9.619	9.619	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.005	-0.010	35.936	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.048	-0.012	38.475	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.154	-0.116	33.808	0.079	0.079	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.838	-0.916	36.185	8.359	8.359	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.031	-0.010	30.995	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.029	0.024	33.564	0.103	0.103	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.969	0.980	34.888	-8.101	-8.101	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.875	0.977	35.647	-8.783	-8.783	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.030	-0.034	32.480	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.076	-0.019	35.087	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.025	-0.014	31.042	0.115	0.115	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.036	-0.017	32.289	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.002	-0.023	29.174	-0.152	-0.152	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.045	-0.001	27.656	0.259	0.259	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.008	0.014	21.151	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.051	0.031	24.988	0.280	0.280	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.027	-0.037	20.737	0.288	0.288	0.000	0.000	0.000	0.000
123	A	129	HIS	0	0.025	0.010	23.540	-0.294	-0.294	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.007	0.013	23.102	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.036	-0.018	16.254	0.805	0.805	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.045	0.032	18.762	-0.622	-0.622	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.072	-0.055	14.641	1.317	1.317	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.778	-0.875	15.606	15.422	15.422	0.000	0.000	0.000	0.000
129	A	135	PRO	0	-0.020	-0.015	15.592	1.163	1.163	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.056	-0.035	16.933	0.092	0.092	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.011	0.009	10.696	0.685	0.685	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.966	0.972	12.047	-14.217	-14.217	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.004	-0.007	11.137	0.459	0.459	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.939	0.975	6.472	-29.521	-29.521	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.018	-0.019	7.975	0.131	0.131	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.058	0.033	9.112	0.919	0.919	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.074	0.042	11.176	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.008	0.005	12.998	-0.443	-0.443	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.936	0.971	3.496	-49.224	-48.718	0.004	-0.209	-0.300	0.001
140	A	146	LEU	0	0.015	0.032	10.545	0.038	0.038	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.034	0.011	13.010	-0.792	-0.792	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.916	-0.966	12.206	20.960	20.960	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.067	-0.041	11.405	0.421	0.421	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.015	-0.014	13.641	-0.778	-0.778	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.010	0.018	16.999	-0.895	-0.895	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.001	0.009	14.091	-0.546	-0.546	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.866	0.942	16.837	-15.933	-15.933	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.040	-0.008	18.346	-0.862	-0.862	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.881	0.927	16.407	-18.791	-18.791	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.921	-0.953	17.576	17.572	17.572	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.098	-0.059	20.826	-0.619	-0.619	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.005	0.021	23.764	-0.597	-0.597	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.013	0.021	24.260	-0.665	-0.665	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.017	-0.007	25.387	0.192	0.192	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.024	-0.006	26.565	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.022	0.013	21.396	0.253	0.253	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.003	-0.024	24.718	-0.297	-0.297	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.007	0.001	23.055	0.366	0.366	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.758	-0.856	25.859	10.141	10.141	0.000	0.000	0.000	0.000
160	A	166	CYS	0	-0.102	-0.037	25.314	0.362	0.362	0.000	0.000	0.000	0.000
161	A	167	THR	0	0.074	0.047	27.042	-0.486	-0.486	0.000	0.000	0.000	0.000
162	A	168	SER	0	0.053	0.019	24.707	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.031	0.010	25.244	0.200	0.200	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.002	-0.007	16.041	0.423	0.423	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.016	0.005	21.641	0.382	0.382	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.110	0.055	22.541	0.368	0.368	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.924	0.962	21.396	-11.994	-11.994	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.046	-0.026	15.935	0.444	0.444	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.065	0.024	19.328	0.588	0.588	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.002	0.007	21.411	0.180	0.180	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.860	0.934	13.248	-19.785	-19.785	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.075	-0.028	15.258	0.790	0.790	0.000	0.000	0.000	0.000
173	A	179	GLY	0	-0.006	0.002	19.023	0.025	0.025	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.026	-0.009	20.216	-0.136	-0.136	0.000	0.000	0.000	0.000
175	A	181	GLN	0	-0.024	-0.021	24.602	-0.282	-0.282	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.043	-0.010	28.370	0.025	0.025	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.002	-0.001	30.520	-0.298	-0.298	0.000	0.000	0.000	0.000
178	A	184	ASN	0	-0.025	-0.019	33.321	-0.289	-0.289	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.014	-0.017	33.726	0.345	0.345	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.037	0.044	35.799	-0.266	-0.266	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.863	0.903	36.859	-7.342	-7.342	0.000	0.000	0.000	0.000
182	A	188	TYR	0	0.043	0.023	32.899	-0.162	-0.162	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.046	-0.025	39.453	-0.149	-0.149	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.839	-0.897	41.986	7.224	7.224	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.013	0.006	40.686	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.033	-0.002	43.081	0.014	0.014	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.768	-0.890	45.903	6.628	6.628	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.011	-0.009	47.331	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.054	-0.027	50.567	-0.180	-0.180	0.000	0.000	0.000	0.000
190	A	196	GLY	0	-0.037	-0.019	50.414	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.070	-0.047	48.609	0.073	0.073	0.000	0.000	0.000	0.000
192	A	198	GLN	0	-0.059	-0.035	41.530	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.013	0.018	40.919	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	200	ILE	0	0.024	0.018	36.275	0.056	0.056	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.901	0.939	39.718	-7.107	-7.107	0.000	0.000	0.000	0.000
196	A	202	PRO	0	0.031	0.032	34.856	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	203	PRO	0	-0.010	0.008	34.012	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	204	PRO	0	0.011	0.010	35.185	0.167	0.167	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.052	-0.029	31.139	0.101	0.101	0.000	0.000	0.000	0.000
200	A	206	HIS	0	-0.002	-0.016	29.846	0.403	0.403	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.915	-0.964	33.716	8.219	8.219	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.073	-0.050	34.166	-0.207	-0.207	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.021	0.046	31.352	0.279	0.279	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.045	-0.042	29.902	0.066	0.066	0.000	0.000	0.000	0.000
205	A	211	THR	0	0.028	-0.004	29.267	0.317	0.317	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.055	-0.041	26.050	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	213	VAL	0	0.018	-0.006	26.865	0.132	0.132	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.004	0.012	20.831	0.036	0.036	0.000	0.000	0.000	0.000
209	A	215	HIS	0	-0.011	-0.004	25.081	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.043	-0.013	21.088	0.370	0.370	0.000	0.000	0.000	0.000

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