FMO DATABASE

FMODB ID: VQ551

Calculation Name: 2OL5-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: 2OL5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5L206

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973832.152108
FMO2-HF: Nuclear repulsion	1896549.065836
FMO2-HF: Total energy	-77283.086271
FMO2-MP2: Total energy	-77506.130429

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:11:ASP)

Summations of interaction energy for fragment #1(A:11: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.
-6.9079999999999	-3.749	-0.019	-1.551	-1.588	0.003

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -1.002

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	13	ASP	-1	-0.891	-0.952	3.804	20.953	23.811	-0.017	-1.509	-1.332	0.003
4	A	14	VAL	0	0.001	-0.007	5.028	-4.351	-4.351	0.000	0.000	0.000	0.000
5	A	15	ALA	0	-0.037	-0.018	4.279	-3.987	-3.928	-0.001	-0.010	-0.047	0.000
6	A	16	TYR	0	0.017	-0.008	6.002	-2.351	-2.351	0.000	0.000	0.000	0.000
7	A	17	GLN	0	-0.005	0.001	9.311	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.042	-0.025	8.086	-1.935	-1.935	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.005	0.007	9.709	-1.613	-1.613	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.826	-0.908	12.118	17.517	17.517	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.895	-0.925	13.862	17.954	17.954	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.070	-0.023	13.015	-1.441	-1.441	0.000	0.000	0.000	0.000
13	A	23	SER	0	0.077	0.054	15.587	0.076	0.076	0.000	0.000	0.000	0.000
14	A	24	PHE	0	-0.022	-0.009	17.461	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.023	0.031	16.643	0.192	0.192	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.016	-0.018	17.256	-0.607	-0.607	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.005	-0.002	17.767	0.749	0.749	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.002	-0.004	18.944	-0.652	-0.652	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.023	-0.001	20.457	0.435	0.435	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.026	-0.010	23.091	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	31	HIS	0	-0.012	-0.013	26.109	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.019	-0.029	29.252	-0.274	-0.274	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.858	0.923	29.887	-9.261	-9.261	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.906	-0.944	29.127	9.133	9.133	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.027	-0.010	22.675	0.155	0.155	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.055	0.028	25.113	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.030	-0.024	22.444	0.484	0.484	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.006	-0.002	23.152	-0.581	-0.581	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.008	0.005	21.820	0.785	0.785	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.018	-0.016	21.455	-0.550	-0.550	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.000	0.013	20.756	0.551	0.551	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.031	-0.009	17.312	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.007	0.009	17.840	0.698	0.698	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.020	-0.003	12.473	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.752	-0.884	17.045	14.451	14.451	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.948	0.962	18.011	-11.471	-11.471	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.946	-0.973	18.407	15.431	15.431	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.763	0.884	13.237	-18.291	-18.291	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.007	0.015	14.117	0.948	0.948	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.082	-0.054	16.531	-0.419	-0.419	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.009	0.012	14.176	0.173	0.173	0.000	0.000	0.000	0.000
42	A	52	TYR	0	0.040	0.013	18.248	-0.644	-0.644	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.044	0.014	21.444	0.351	0.351	0.000	0.000	0.000	0.000
44	A	54	HIS	0	-0.019	-0.028	23.572	-0.449	-0.449	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.004	0.022	24.482	0.054	0.054	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.073	0.031	28.621	-0.196	-0.196	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.901	0.936	32.052	-8.144	-8.144	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.039	-0.017	34.385	0.040	0.040	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.017	-0.003	28.110	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.039	0.007	31.799	0.104	0.104	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.014	0.019	23.621	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	62	TRP	0	0.019	-0.013	28.371	0.163	0.163	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.037	-0.024	29.370	0.041	0.041	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.827	-0.896	30.345	9.300	9.300	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.025	0.029	23.576	0.272	0.272	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.035	-0.016	25.307	0.520	0.520	0.000	0.000	0.000	0.000
57	A	67	HIS	0	-0.018	-0.021	26.372	0.117	0.117	0.000	0.000	0.000	0.000
58	A	68	GLN	0	0.012	0.017	23.814	0.339	0.339	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.080	-0.041	17.412	0.331	0.331	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.002	0.019	18.685	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.007	-0.018	13.649	0.862	0.862	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.005	0.009	14.841	-0.691	-0.691	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.008	-0.008	13.045	1.463	1.463	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.028	0.013	11.458	-0.812	-0.812	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.025	-0.035	12.088	1.731	1.731	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.032	0.025	12.246	-0.235	-0.235	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.042	-0.015	12.775	-0.942	-0.942	0.000	0.000	0.000	0.000
68	A	78	HIS	0	0.041	-0.020	14.103	1.014	1.014	0.000	0.000	0.000	0.000
69	A	79	CYS	0	0.034	0.013	16.427	-0.454	-0.454	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.013	0.016	18.598	0.549	0.549	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.007	-0.008	17.684	0.026	0.026	0.000	0.000	0.000	0.000
72	A	82	SER	0	0.055	0.010	21.043	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	83	PRO	0	-0.008	0.002	24.542	0.178	0.178	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.011	-0.001	25.527	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	85	TRP	0	0.016	0.004	21.471	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.014	-0.003	20.564	0.358	0.358	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.854	-0.924	26.305	11.367	11.367	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.048	-0.022	27.682	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.042	0.016	28.993	0.260	0.260	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.014	-0.002	28.399	0.126	0.126	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.033	-0.017	24.530	0.495	0.495	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.013	0.008	22.177	-0.423	-0.423	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.008	0.016	22.093	0.486	0.486	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.024	-0.019	16.785	0.370	0.370	0.000	0.000	0.000	0.000
85	A	95	TRP	0	0.040	0.022	17.223	-0.349	-0.349	0.000	0.000	0.000	0.000
86	A	96	ASN	0	-0.033	-0.026	13.981	1.179	1.179	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.004	-0.001	10.537	-1.144	-1.144	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.013	0.006	7.890	1.716	1.716	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.031	-0.007	8.439	-1.934	-1.934	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.021	0.022	6.179	2.864	2.864	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.024	0.021	8.394	-1.281	-1.281	0.000	0.000	0.000	0.000
92	A	102	VAL	0	0.035	0.003	9.509	1.557	1.557	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.011	0.010	11.304	-1.796	-1.796	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.083	0.034	14.399	0.680	0.680	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.044	-0.007	17.269	0.030	0.030	0.000	0.000	0.000	0.000
96	A	106	VAL	0	0.029	0.006	21.050	0.187	0.187	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.930	-0.951	23.310	11.024	11.024	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.047	-0.035	26.155	0.125	0.125	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.007	0.005	25.645	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.021	-0.001	29.911	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.821	-0.901	32.880	8.373	8.373	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.044	-0.048	33.468	0.077	0.077	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.016	0.022	34.614	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.854	-0.938	28.002	10.531	10.531	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.023	-0.008	29.629	0.280	0.280	0.000	0.000	0.000	0.000
106	A	116	MET	0	0.017	0.018	30.347	0.158	0.158	0.000	0.000	0.000	0.000
107	A	117	GLN	0	-0.036	-0.018	27.899	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.059	-0.036	25.672	0.266	0.266	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.005	-0.013	26.576	0.215	0.215	0.000	0.000	0.000	0.000
110	A	120	HIS	0	-0.022	-0.020	28.566	-0.194	-0.194	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.850	-0.919	24.191	11.337	11.337	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.051	-0.024	24.538	0.369	0.369	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.007	-0.001	25.553	0.063	0.063	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.929	-0.962	26.666	9.892	9.892	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.764	0.894	18.036	-14.273	-14.273	0.000	0.000	0.000	0.000
116	A	126	TYR	0	-0.066	-0.072	20.813	0.281	0.281	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.817	-0.866	26.179	8.895	8.895	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.009	0.000	28.747	0.248	0.248	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.039	-0.003	28.730	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.037	-0.004	31.349	-0.159	-0.159	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.081	-0.056	33.448	-0.427	-0.427	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.901	0.934	35.137	-7.423	-7.423	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.089	-0.052	33.421	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.015	-0.006	34.538	0.050	0.050	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.003	0.006	35.178	0.095	0.095	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.010	-0.003	37.901	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.787	-0.888	37.924	7.681	7.681	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.060	-0.030	42.021	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	139	ASP	-1	-0.855	-0.927	44.612	6.342	6.342	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.006	-0.011	45.764	0.078	0.078	0.000	0.000	0.000	0.000
131	A	141	GLY	0	-0.008	0.006	45.722	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.031	-0.002	40.093	0.177	0.177	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.093	0.047	38.259	0.113	0.113	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.035	-0.016	39.076	0.138	0.138	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.016	-0.017	40.466	0.027	0.027	0.000	0.000	0.000	0.000
136	A	146	MET	0	0.029	0.019	35.463	0.154	0.154	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.024	-0.007	36.000	0.281	0.281	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.841	0.904	36.865	-6.776	-6.776	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.013	0.020	36.971	0.011	0.011	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.027	-0.008	30.877	0.102	0.102	0.000	0.000	0.000	0.000
141	A	151	GLN	0	-0.034	-0.021	29.880	-0.423	-0.423	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.051	0.025	27.999	0.287	0.287	0.000	0.000	0.000	0.000
143	A	153	PHE	0	-0.021	-0.008	21.596	-0.186	-0.186	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.911	0.959	22.013	-10.906	-10.906	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.039	-0.021	17.671	-0.234	-0.234	0.000	0.000	0.000	0.000
146	A	156	ILE	0	0.047	0.030	18.283	0.668	0.668	0.000	0.000	0.000	0.000
147	A	157	ILE	0	-0.019	-0.001	12.281	0.113	0.113	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.865	0.918	14.824	-14.328	-14.328	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.823	0.904	10.341	-19.304	-19.304	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.059	0.037	6.204	-1.254	-1.254	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.788	-0.877	5.797	25.246	25.246	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.039	0.020	3.815	-2.689	-2.578	0.000	-0.021	-0.090	0.000
153	A	163	LYS	1	0.738	0.862	4.448	-22.695	-22.564	-0.001	-0.011	-0.119	0.000
154	A	164	ALA	0	0.082	0.030	5.717	-1.385	-1.385	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.885	0.979	7.215	-18.785	-18.785	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.056	0.003	8.870	-1.313	-1.313	0.000	0.000	0.000	0.000
157	A	167	SER	0	0.004	0.005	11.759	-0.573	-0.573	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.096	0.047	7.853	-3.724	-3.724	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.027	-0.013	12.244	0.936	0.936	0.000	0.000	0.000	0.000
160	A	170	HIS	0	-0.003	0.014	13.795	-1.484	-1.484	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.029	0.011	16.368	0.719	0.719	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.072	0.024	17.763	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	173	HIS	0	0.068	0.037	18.678	0.183	0.183	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.936	0.967	20.491	-13.817	-13.817	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.020	-0.024	14.348	0.192	0.192	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.842	-0.910	18.901	13.338	13.338	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.796	0.892	21.440	-11.544	-11.544	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.027	-0.012	18.734	-0.320	-0.320	0.000	0.000	0.000	0.000
169	A	179	ILE	0	-0.002	0.004	17.134	-0.226	-0.226	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.890	0.945	21.116	-12.814	-12.814	0.000	0.000	0.000	0.000
171	A	181	GLN	0	-0.048	-0.021	24.517	-0.541	-0.541	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.015	-0.002	19.147	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.867	-0.924	22.680	12.909	12.909	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.052	-0.024	24.021	-0.399	-0.399	0.000	0.000	0.000	0.000
175	A	185	MET	0	0.006	0.024	25.177	-0.302	-0.302	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.104	-0.051	26.404	0.331	0.331	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.048	0.016	24.924	-0.313	-0.313	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.872	-0.943	22.132	12.437	12.437	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.052	-0.015	19.135	0.886	0.886	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.810	-0.918	18.788	13.441	13.441	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.974	0.989	19.810	-10.706	-10.706	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.897	0.937	15.850	-15.311	-15.311	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.014	-0.019	13.819	1.235	1.235	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.007	0.000	15.582	0.851	0.851	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.092	-0.052	16.998	0.092	0.092	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.051	-0.029	10.743	0.752	0.752	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.039	-0.018	12.510	0.902	0.902	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.833	0.925	14.009	-14.522	-14.522	0.000	0.000	0.000	0.000
189	A	199	LYS	1	0.964	1.010	10.390	-19.366	-19.366	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)