FMO DATABASE

FMODB ID: YZZG2

Calculation Name: 5CWP-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: 5CWP

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2023-06-21

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2724020.390469
FMO2-HF: Nuclear repulsion	2635184.49608
FMO2-HF: Total energy	-88835.894389
FMO2-MP2: Total energy	-89099.424328

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.
-41.499	-34.448	14.726	-8.778	-12.999	-0.031

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 : -0.059 / q_NPA : -0.015

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	SER	0	0.073	0.020	3.232	-4.743	-1.733	0.036	-1.650	-1.397	0.003
4	A	4	ASP	-1	-0.861	-0.922	5.865	-3.209	-3.209	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.935	-0.980	2.243	-11.815	-11.135	6.626	-2.821	-4.485	-0.027
6	A	6	GLU	-1	-1.018	-1.009	2.624	-6.900	-3.460	1.126	-1.844	-2.722	-0.027
7	A	7	GLU	-1	-0.866	-0.929	3.656	-0.340	-0.047	0.013	-0.009	-0.297	-0.001
8	A	8	ALA	0	0.056	0.026	4.591	0.865	0.937	-0.001	-0.004	-0.066	0.000
9	A	9	ARG	1	0.865	0.923	2.238	-12.845	-13.334	6.927	-2.443	-3.995	0.021
10	A	10	GLU	-1	-0.961	-0.978	4.781	0.192	0.237	-0.001	-0.007	-0.037	0.000
11	A	11	LEU	0	0.032	0.012	7.776	0.266	0.266	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.025	-0.014	6.775	0.261	0.261	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.864	-0.918	9.040	0.819	0.819	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.815	0.885	10.630	0.364	0.364	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.020	-0.002	12.768	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.744	0.868	12.851	-0.472	-0.472	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.918	-0.959	14.716	0.299	0.299	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.011	0.002	16.900	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	-0.004	18.277	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.945	-0.978	17.563	0.290	0.290	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.877	0.914	20.805	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.023	0.009	22.732	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.063	-0.034	23.684	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.829	-0.902	24.645	0.122	0.122	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.032	-0.010	27.019	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.059	0.027	28.575	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.993	-0.979	28.925	0.090	0.090	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.803	0.880	27.926	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.020	0.018	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.050	-0.016	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.765	-0.881	36.605	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.085	-0.066	35.568	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.772	0.853	34.890	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.067	0.038	31.763	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.881	0.956	30.786	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.868	-0.915	29.803	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.006	29.570	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.050	0.024	26.635	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.802	0.886	25.226	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.795	-0.859	24.938	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.008	0.000	23.456	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.867	0.922	20.279	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.693	0.789	20.038	0.149	0.149	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.024	0.011	20.566	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.030	0.024	17.162	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.053	-0.036	15.842	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.883	-0.928	15.935	-0.273	-0.273	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.018	0.017	16.304	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.006	-0.009	12.007	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.870	-0.923	11.549	-0.485	-0.485	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.831	-0.894	13.052	-0.627	-0.627	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.039	0.026	8.096	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.757	0.863	8.177	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.694	0.829	8.921	0.452	0.452	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.872	-0.921	10.195	-1.559	-1.559	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.007	0.028	5.992	0.221	0.221	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.080	-0.064	8.786	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.015	-0.005	11.200	0.202	0.202	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.061	0.013	13.465	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.897	-0.951	15.198	-0.722	-0.722	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.028	-0.012	13.476	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.006	-0.009	9.203	0.202	0.202	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.856	-0.934	12.968	-0.592	-0.592	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.009	0.003	16.282	0.095	0.095	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.016	-0.004	11.267	0.088	0.088	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.812	0.903	14.426	0.721	0.721	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.015	0.015	15.707	0.089	0.089	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.016	-0.001	18.300	0.074	0.074	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.020	-0.010	14.760	0.071	0.071	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.796	-0.892	18.138	-0.415	-0.415	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.019	0.010	20.606	0.043	0.043	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.043	-0.017	19.320	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.856	-0.908	18.454	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.000	0.003	22.728	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.013	0.007	25.691	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.038	-0.021	23.761	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.853	0.913	23.066	0.149	0.149	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.026	0.016	28.584	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.017	-0.011	29.119	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.874	-0.926	27.930	0.031	0.031	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.011	-0.003	31.869	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.026	0.010	34.336	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.850	-0.922	34.816	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.821	0.925	30.597	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.018	-0.011	37.737	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.027	-0.001	40.227	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.778	-0.888	41.946	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.034	-0.030	42.160	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.784	-0.871	42.672	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.011	0.010	38.617	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.859	0.922	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.752	-0.825	37.825	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.003	0.005	38.659	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	0.009	34.180	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.809	0.886	33.788	0.055	0.055	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.939	-0.979	34.343	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.014	0.004	32.533	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.003	-0.004	28.856	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.778	0.881	29.848	0.106	0.106	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.014	0.002	31.263	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.021	0.016	26.646	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.015	-0.010	26.636	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.833	-0.910	27.236	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.025	0.010	27.882	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.008	-0.006	23.019	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.828	-0.905	23.713	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.862	-0.923	25.653	-0.254	-0.254	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.022	0.012	20.863	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.018	0.003	18.144	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.730	0.859	21.762	0.198	0.198	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.120	-0.056	24.302	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.046	0.020	19.230	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.019	0.001	21.343	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.054	-0.017	23.048	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.067	0.015	25.487	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.871	-0.939	26.586	-0.296	-0.296	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	-0.009	26.081	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.005	0.017	21.183	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.815	-0.910	24.987	-0.375	-0.375	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.026	-0.004	27.745	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.006	0.004	22.893	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.824	0.896	23.536	0.448	0.448	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.026	0.021	26.214	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.005	-0.007	29.260	0.022	0.022	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.005	24.404	0.024	0.024	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.954	-0.975	27.679	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.003	-0.007	29.639	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.021	-0.008	28.887	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.804	-0.879	26.835	-0.129	-0.129	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.041	-0.019	30.623	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.035	0.015	33.975	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.000	0.002	31.613	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.864	0.921	28.724	0.128	0.128	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.030	0.016	35.433	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.026	-0.015	37.150	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.897	-0.957	34.283	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.038	-0.022	38.447	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.031	0.012	40.671	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.852	-0.886	41.304	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.807	0.874	38.119	0.044	0.044	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.065	-0.034	43.602	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.021	-0.001	46.578	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.795	-0.891	48.439	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.052	-0.048	49.420	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.824	-0.893	50.367	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.013	0.006	46.169	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.753	0.840	44.973	0.021	0.021	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.116	-0.092	45.790	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.054	0.028	47.353	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.009	0.005	42.445	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.770	0.864	42.695	0.032	0.032	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.871	-0.892	43.570	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.005	0.007	41.749	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.008	-0.014	37.877	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.864	0.912	39.759	0.052	0.052	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.033	0.032	41.841	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.011	0.005	37.303	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.023	-0.010	36.792	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.933	-0.967	38.053	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.001	0.000	39.052	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.018	-0.016	34.033	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.857	-0.927	34.938	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.911	-0.960	36.765	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.006	0.008	32.490	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.053	-0.033	31.288	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.831	0.913	33.138	0.123	0.123	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.114	-0.049	35.887	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.039	0.016	31.040	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.018	0.002	33.222	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.057	-0.017	34.779	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.897	-0.964	36.937	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.892	-0.928	37.962	-0.138	-0.138	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.018	0.005	37.725	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.020	0.013	32.252	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.836	-0.918	36.314	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.017	0.011	38.668	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.049	0.020	33.889	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.848	0.918	33.594	0.222	0.222	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.810	0.914	36.788	0.138	0.138	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.011	0.011	39.477	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.010	0.001	33.724	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.794	0.885	37.140	0.134	0.134	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.020	38.833	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.004	-0.003	37.345	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.018	-0.012	33.294	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.823	-0.892	38.236	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.030	0.019	41.760	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.020	-0.009	36.964	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.824	-0.895	38.652	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.031	-0.012	41.237	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.006	-0.010	42.591	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.809	0.888	38.794	0.081	0.081	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.913	-0.956	42.530	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.056	-0.042	45.459	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.830	-0.867	42.150	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.901	-0.933	41.610	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.052	-0.015	46.067	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.002	-0.014	49.769	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.849	-0.915	52.715	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.001	-0.017	53.969	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.902	-0.951	55.653	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.849	0.910	50.620	0.040	0.040	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.844	0.912	49.077	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.844	-0.896	52.206	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.838	0.933	47.907	0.058	0.058	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.023	-0.017	48.216	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.807	0.884	49.270	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.802	-0.889	50.839	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.856	0.934	46.977	0.075	0.075	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.039	-0.024	45.236	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.815	0.893	47.423	0.048	0.048	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.872	-0.945	49.491	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.031	-0.011	44.274	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.021	-0.014	45.875	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.916	-0.963	47.327	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.785	0.875	45.509	0.107	0.107	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.006	-0.013	43.796	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.830	-0.911	45.253	-0.076	-0.076	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.950	-0.969	48.231	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.042	-0.018	42.799	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.014	0.010	42.624	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.736	0.868	46.070	0.080	0.080	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.826	-0.916	48.534	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.033	0.035	43.702	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.047	-0.061	44.005	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.056	-0.024	45.696	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.080	-0.030	47.757	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.100	-0.054	50.653	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.850	-0.889	46.874	-0.119	-0.119	0.000	0.000	0.000	0.000

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