FMO DATABASE

FMODB ID: 98KV2

Calculation Name: 3OQL-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: 3OQL

Chain ID: A

ChEMBL ID:
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UniProt ID: Q885U3

Base Structure: X-ray

Registration Date: 2023-09-23

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3322106.634487
FMO2-HF: Nuclear repulsion	3221298.118926
FMO2-HF: Total energy	-100808.515561
FMO2-MP2: Total energy	-101095.371378

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
-33.901	-32.969	13.407	-7.076	-7.263	0.071

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.935

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	5	PHE	0	0.015	0.002	3.904	4.847	6.935	0.001	-0.946	-1.144	0.003
4	A	6	GLU	-1	-0.941	-0.976	5.973	28.145	28.145	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.788	0.898	8.614	-20.087	-20.087	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.002	-0.012	10.218	-2.688	-2.688	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.008	0.027	12.657	-1.681	-1.681	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.033	0.018	15.091	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.020	0.013	17.684	0.448	0.448	0.000	0.000	0.000	0.000
10	A	12	MET	0	0.002	0.010	18.768	0.374	0.374	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.839	-0.884	18.454	15.401	15.401	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.016	-0.012	17.143	1.031	1.031	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.026	-0.051	15.240	1.368	1.368	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.061	-0.035	13.527	1.488	1.488	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.004	-0.015	11.266	2.264	2.264	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.013	0.014	7.540	-0.148	-0.148	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.038	0.016	9.339	-2.730	-2.730	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.017	-0.015	7.644	-4.256	-4.256	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.016	0.013	11.455	-1.952	-1.952	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.026	-0.022	12.845	-2.970	-2.970	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.066	-0.036	14.582	-0.524	-0.524	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.013	0.010	15.391	-1.183	-1.183	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.015	-0.009	17.005	-1.007	-1.007	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.031	-0.016	18.818	-1.489	-1.489	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.803	-0.881	18.622	15.292	15.292	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.054	-0.030	21.192	-0.432	-0.432	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.008	0.001	23.149	-0.686	-0.686	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.001	-0.005	25.266	-0.469	-0.469	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.016	-0.013	26.329	-0.416	-0.416	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.817	0.901	25.150	-12.540	-12.540	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.009	0.013	28.192	-0.309	-0.309	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.835	0.897	29.209	-10.425	-10.425	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.042	-0.013	30.372	-0.311	-0.311	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.018	-0.024	30.340	-0.305	-0.305	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.930	-0.966	33.436	9.203	9.203	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.058	-0.022	36.029	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.828	-0.933	38.120	7.147	7.147	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.024	-0.002	40.362	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.052	0.012	35.154	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.000	0.021	39.789	-0.185	-0.185	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.008	-0.006	42.746	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.046	-0.010	41.350	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.815	0.877	41.311	-7.670	-7.670	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.840	-0.883	44.298	6.947	6.947	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.045	-0.029	47.599	-0.194	-0.194	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.867	0.921	48.742	-6.538	-6.538	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.007	0.028	44.302	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.021	0.012	48.344	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.060	0.007	49.203	0.124	0.124	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.018	-0.004	49.952	0.081	0.081	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.028	0.020	44.803	0.065	0.065	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.014	0.012	43.968	0.169	0.169	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.815	0.891	45.398	-6.074	-6.074	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.007	-0.002	44.324	0.145	0.145	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.009	-0.006	36.953	0.109	0.109	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.011	-0.011	41.034	0.163	0.163	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.006	0.005	42.375	0.078	0.078	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.044	0.024	40.891	0.096	0.096	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.001	-0.002	37.320	0.200	0.200	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.046	-0.015	36.827	0.263	0.263	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.032	0.011	36.642	0.183	0.183	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.019	-0.015	31.254	0.218	0.218	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.010	-0.004	32.548	0.312	0.312	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.887	-0.919	34.340	8.095	8.095	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.043	-0.045	32.345	0.304	0.304	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.036	0.026	26.342	0.403	0.403	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.037	0.007	28.758	0.413	0.413	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.012	0.011	29.293	0.282	0.282	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.006	-0.006	26.339	0.260	0.260	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.015	0.018	24.585	0.675	0.675	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.017	0.005	24.716	0.408	0.408	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.808	0.916	25.675	-9.865	-9.865	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.082	0.031	21.030	0.395	0.395	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.004	0.009	21.054	0.563	0.563	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.088	-0.044	22.445	0.181	0.181	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.782	0.916	18.899	-13.252	-13.252	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.089	-0.049	18.104	0.657	0.657	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.889	0.928	18.174	-13.837	-13.837	0.000	0.000	0.000	0.000
79	A	81	PHE	0	-0.054	-0.034	17.938	0.665	0.665	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.004	-0.004	16.999	-0.396	-0.396	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.781	0.881	13.788	-15.983	-15.983	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.064	0.018	7.590	0.061	0.061	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.044	0.022	9.942	-1.588	-1.588	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.081	0.027	11.040	-1.215	-1.215	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.776	-0.850	12.249	16.058	16.058	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.744	-0.885	14.654	14.925	14.925	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.049	-0.008	13.996	-0.794	-0.794	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.051	0.023	16.077	-1.012	-1.012	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.883	0.944	17.836	-14.827	-14.827	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.923	0.942	20.298	-15.025	-15.025	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.062	-0.025	20.362	-0.627	-0.627	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.040	0.022	20.384	-0.670	-0.670	0.000	0.000	0.000	0.000
93	A	95	MET	0	-0.062	-0.030	23.545	-0.703	-0.703	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.912	0.963	23.656	-13.517	-13.517	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.030	-0.004	24.545	-0.708	-0.708	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.007	0.007	26.394	-0.380	-0.380	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.893	0.949	29.358	-9.384	-9.384	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.011	0.003	29.611	-0.392	-0.392	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.831	-0.915	30.340	9.693	9.693	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.078	-0.021	33.138	-0.250	-0.250	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.017	0.003	36.158	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.060	-0.056	32.652	-0.387	-0.387	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.071	0.046	37.153	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.832	-0.927	39.140	7.346	7.346	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.023	-0.028	38.750	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.039	0.030	37.319	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.030	0.020	41.258	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.074	-0.056	44.532	-0.339	-0.339	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.004	-0.008	39.341	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.030	-0.005	43.671	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.004	-0.005	46.463	-0.140	-0.140	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.058	-0.020	48.412	-0.143	-0.143	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.027	0.018	46.901	0.078	0.078	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.901	-0.937	50.611	5.817	5.817	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.056	-0.012	46.493	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.024	-0.039	49.045	0.061	0.061	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.033	-0.009	45.180	0.094	0.094	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.864	-0.935	47.432	6.171	6.171	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.835	-0.891	48.458	6.203	6.203	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.040	-0.018	43.117	0.088	0.088	0.000	0.000	0.000	0.000
121	A	123	HIS	0	0.008	0.019	43.925	0.252	0.252	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.875	-0.931	45.937	6.194	6.194	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.053	-0.037	42.097	0.061	0.061	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.861	0.941	45.321	-6.009	-6.009	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.060	-0.042	42.705	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.003	0.011	43.370	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.040	0.016	41.684	0.172	0.172	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.864	-0.926	38.918	7.365	7.365	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.027	-0.010	37.478	0.264	0.264	0.000	0.000	0.000	0.000
130	A	132	HIS	0	0.011	-0.002	36.761	0.262	0.262	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.008	0.016	34.001	0.230	0.230	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.050	0.021	29.292	0.295	0.295	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.000	-0.004	30.617	0.258	0.258	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.041	0.015	31.608	0.327	0.327	0.000	0.000	0.000	0.000
135	A	137	TRP	0	0.010	0.010	22.615	0.185	0.185	0.000	0.000	0.000	0.000
136	A	138	CYS	0	-0.008	-0.002	26.759	0.460	0.460	0.000	0.000	0.000	0.000
137	A	139	TRP	0	0.106	0.055	26.972	0.356	0.356	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.020	0.008	25.837	0.212	0.212	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.006	-0.014	21.877	0.389	0.389	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.019	-0.044	22.542	0.369	0.369	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.061	-0.050	24.032	0.043	0.043	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.053	-0.040	23.605	-0.147	-0.147	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.834	-0.866	19.482	12.947	12.947	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.017	0.000	14.667	0.118	0.118	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.022	0.007	15.354	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.038	0.023	12.484	-0.273	-0.273	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.038	0.013	14.566	-0.244	-0.244	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.018	0.021	16.874	-0.516	-0.516	0.000	0.000	0.000	0.000
149	A	151	MET	0	-0.015	0.008	17.451	-0.384	-0.384	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.011	-0.003	16.722	-0.307	-0.307	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.010	0.002	18.776	-0.474	-0.474	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.015	-0.016	21.984	-0.614	-0.614	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.004	-0.039	21.260	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.010	-0.002	19.437	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.001	0.010	21.552	-0.285	-0.285	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.028	0.008	23.972	-0.347	-0.347	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.805	-0.887	26.094	10.158	10.158	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.016	0.015	25.101	-0.187	-0.187	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.016	0.000	26.065	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.041	-0.032	28.918	-0.496	-0.496	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.030	0.038	29.962	-0.357	-0.357	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.802	-0.897	27.402	11.351	11.351	0.000	0.000	0.000	0.000
163	A	165	TRP	0	0.044	0.027	31.939	-0.432	-0.432	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.035	-0.032	34.197	-0.361	-0.361	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.045	0.010	34.492	-0.312	-0.312	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.008	0.001	35.524	-0.282	-0.282	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.029	-0.009	37.955	-0.268	-0.268	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.077	-0.050	39.395	-0.267	-0.267	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.069	-0.041	39.248	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.011	0.009	41.029	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.022	0.011	44.501	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.038	0.001	46.435	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.015	-0.011	44.185	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.008	-0.013	45.769	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.951	-0.983	47.731	6.272	6.272	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.013	0.003	50.672	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.050	-0.007	47.205	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.053	0.029	52.552	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.756	-0.862	53.197	6.372	6.372	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.929	-0.983	53.343	5.810	5.810	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.000	-0.006	52.047	0.084	0.084	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.799	0.911	48.691	-6.116	-6.116	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.827	0.896	47.269	-6.244	-6.244	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.896	0.940	45.894	-6.299	-6.299	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.006	-0.009	45.592	0.103	0.103	0.000	0.000	0.000	0.000
186	A	188	MET	0	0.019	0.027	42.788	0.082	0.082	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.860	0.958	40.574	-7.712	-7.712	0.000	0.000	0.000	0.000
188	A	190	TRP	0	0.030	0.004	34.497	0.151	0.151	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.054	0.039	37.486	0.267	0.267	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.917	0.952	37.636	-7.582	-7.582	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.103	-0.047	35.972	0.031	0.031	0.000	0.000	0.000	0.000
192	A	194	HIS	1	0.825	0.905	31.677	-9.365	-9.365	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.034	0.022	33.287	0.252	0.252	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.019	-0.020	34.975	-0.274	-0.274	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.046	0.004	27.809	0.041	0.041	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.866	-0.925	28.528	11.141	11.141	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.902	-0.968	26.934	11.454	11.454	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.015	-0.014	23.830	0.554	0.554	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.047	0.033	22.807	0.837	0.837	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.042	0.008	22.208	0.584	0.584	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.008	0.012	18.350	1.217	1.217	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.820	-0.910	18.129	15.444	15.444	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.014	0.000	17.679	0.967	0.967	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.000	0.003	15.115	0.962	0.962	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.805	-0.889	13.546	22.577	22.577	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.026	0.003	12.865	2.137	2.137	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.031	-0.008	12.434	1.330	1.330	0.000	0.000	0.000	0.000
208	A	210	CYS	0	-0.046	-0.030	10.051	1.224	1.224	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.064	-0.030	8.274	3.863	3.863	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.059	-0.038	7.990	1.773	1.773	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.059	-0.026	7.221	0.182	0.182	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.021	0.029	3.945	1.778	1.886	-0.001	-0.034	-0.074	0.000
213	A	215	ASN	0	0.008	-0.033	1.760	-35.503	-38.366	13.302	-5.453	-4.986	0.063
214	A	216	LYS	1	0.901	0.951	3.444	-44.896	-43.476	0.106	-0.633	-0.892	0.005
215	A	217	PRO	0	0.053	0.052	4.841	-2.209	-2.030	-0.001	-0.010	-0.167	0.000
216	A	218	SER	0	0.020	-0.001	6.667	-0.999	-0.999	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.053	0.006	9.647	-0.410	-0.410	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.086	-0.037	12.899	-1.039	-1.039	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.078	0.044	8.998	-0.523	-0.523	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.025	-0.024	9.531	-1.746	-1.746	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.028	-0.012	13.212	-0.897	-0.897	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.871	-0.929	15.119	16.308	16.308	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.006	-0.001	11.927	-0.755	-0.755	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.907	0.943	16.361	-17.472	-17.472	0.000	0.000	0.000	0.000
225	A	227	GLN	0	-0.017	-0.001	18.672	-0.996	-0.996	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.013	-0.003	19.511	-0.670	-0.670	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.005	-0.001	19.090	-0.507	-0.507	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.010	-0.014	21.895	-0.501	-0.501	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.868	0.946	24.380	-11.836	-11.836	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.030	-0.025	24.884	-0.488	-0.488	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.033	0.014	23.192	-0.459	-0.459	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.769	-0.873	28.091	9.958	9.958	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.051	-0.027	29.192	-0.292	-0.292	0.000	0.000	0.000	0.000
234	A	236	MET	0	-0.020	0.000	29.870	-0.174	-0.174	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.035	-0.034	32.272	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.011	-0.016	33.573	-0.307	-0.307	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.033	-0.007	35.464	-0.285	-0.285	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.023	0.014	35.324	-0.268	-0.268	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.785	-0.859	38.077	7.666	7.666	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.810	0.894	39.900	-7.223	-7.223	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.056	-0.022	40.683	-0.239	-0.239	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.000	-0.014	42.793	-0.194	-0.194	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.066	-0.016	44.457	-0.181	-0.181	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.061	-0.019	46.352	-0.225	-0.225	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)