FMO DATABASE

FMODB ID: ZV3ZN

Calculation Name: 4CBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q79CK7

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3475068.690947
FMO2-HF: Nuclear repulsion	3371057.049086
FMO2-HF: Total energy	-104011.641861
FMO2-MP2: Total energy	-104319.984394

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.
-17.515	-10.159	18.149	-9.903	-15.6	-0.058

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 : 0.024 / q_NPA : 0.014

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	VAL	0	0.005	0.007	2.679	-4.785	-0.644	0.975	-2.264	-2.851	-0.008
4	A	4	LEU	0	-0.036	-0.014	4.473	0.533	0.638	-0.001	-0.024	-0.080	0.000
5	A	5	ILE	0	0.010	0.002	7.898	0.128	0.128	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.027	-0.003	10.259	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.771	-0.894	13.740	-0.287	-0.287	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.802	-0.897	16.025	-0.323	-0.323	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.026	0.014	19.477	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.035	0.003	19.077	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.905	-0.942	19.260	-0.177	-0.177	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.001	-0.019	17.184	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.065	-0.019	14.834	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.063	0.024	14.397	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.727	0.845	15.878	0.115	0.115	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.019	0.003	9.576	0.046	0.046	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.831	-0.934	10.928	-0.693	-0.693	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.839	0.908	11.466	0.096	0.096	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.031	-0.006	11.350	0.057	0.057	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.016	0.002	6.446	0.191	0.191	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.813	-0.882	8.144	-0.549	-0.549	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.803	-0.880	10.066	0.113	0.113	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.036	0.021	7.726	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.072	-0.019	6.380	0.106	0.106	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.785	0.869	7.698	0.391	0.391	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.863	-0.919	11.181	0.377	0.377	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.055	-0.042	8.734	0.177	0.177	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.070	-0.036	9.702	0.139	0.139	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.019	0.020	4.552	0.174	0.468	0.001	-0.039	-0.256	0.000
30	A	30	PRO	0	-0.007	0.015	2.510	-2.146	-0.619	0.510	-0.887	-1.149	0.002
31	A	31	ILE	0	0.027	0.012	1.855	-8.721	-10.026	10.780	-4.811	-4.664	-0.049
32	A	32	SER	0	-0.065	-0.031	3.690	1.419	2.251	0.005	-0.282	-0.554	0.000
33	A	33	TYR	0	-0.016	-0.039	5.263	-0.818	-0.818	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.835	0.942	7.766	1.427	1.427	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.003	0.005	10.544	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.015	-0.015	13.112	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.053	0.032	16.001	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.807	0.887	18.827	0.346	0.346	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.023	0.009	18.580	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.948	0.958	18.853	0.299	0.299	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.822	-0.866	17.387	-0.613	-0.613	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.037	0.010	10.779	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.911	-0.968	15.302	-0.434	-0.434	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.843	-0.910	17.445	-0.437	-0.437	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.057	-0.064	12.765	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.001	0.004	13.145	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.991	-0.990	14.219	-0.408	-0.408	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.160	-0.085	13.985	0.078	0.078	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.785	-0.847	10.392	-1.104	-1.104	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.780	-0.897	5.253	-1.518	-1.518	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.024	-0.020	9.119	0.041	0.041	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.047	0.010	6.635	0.124	0.124	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.017	0.032	4.887	-1.061	-1.010	-0.001	-0.003	-0.047	0.000
54	A	54	LEU	0	0.020	0.025	2.277	0.287	-0.226	3.462	-0.599	-2.351	-0.003
55	A	55	TYR	0	-0.033	-0.058	4.421	-0.224	-0.182	-0.001	-0.010	-0.031	0.000
56	A	56	PHE	0	0.017	0.005	5.316	0.169	0.169	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	-0.005	9.253	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.061	0.044	12.969	0.072	0.072	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.026	-0.034	16.348	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.848	-0.921	19.253	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.036	0.025	17.624	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.046	-0.044	21.956	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.028	0.028	25.043	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.015	0.003	24.815	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.759	-0.856	24.225	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.775	0.842	22.954	0.172	0.172	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.872	0.931	20.902	0.252	0.252	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.016	0.022	17.478	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.006	-0.012	17.190	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.824	-0.888	19.415	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.017	0.005	15.801	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.038	0.022	14.973	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.068	-0.038	15.967	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.021	0.006	17.447	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.016	0.004	11.719	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.745	0.862	11.668	0.415	0.415	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.066	-0.027	15.799	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.005	-0.008	16.510	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.033	-0.028	10.351	0.127	0.127	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.021	0.022	13.451	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.058	-0.073	10.935	0.045	0.045	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.017	0.018	8.351	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.001	-0.002	5.064	0.251	0.251	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.009	0.001	7.514	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.001	0.009	7.347	0.136	0.136	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.038	-0.021	10.158	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.013	0.004	11.714	0.054	0.054	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.025	-0.021	14.436	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.081	0.055	18.238	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.733	0.866	21.632	0.166	0.166	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.041	-0.019	21.600	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.881	-0.940	22.666	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.049	-0.037	21.579	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.061	0.050	19.899	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.014	-0.007	20.889	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.083	-0.047	23.110	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.030	0.020	16.895	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.031	0.005	19.097	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.874	0.943	21.467	0.094	0.094	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.001	0.007	20.790	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.012	-0.004	21.471	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.005	0.011	15.131	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.014	-0.012	15.249	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.010	-0.006	12.586	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.036	0.004	7.334	0.051	0.051	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.751	-0.828	10.620	0.066	0.066	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.041	-0.029	12.380	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.017	-0.007	11.556	0.051	0.051	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.829	-0.904	14.739	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.805	0.859	17.022	0.286	0.286	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.845	-0.921	18.166	-0.115	-0.115	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.075	-0.018	18.205	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.036	0.014	19.892	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.721	-0.862	18.074	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.942	-0.946	17.006	0.146	0.146	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.010	-0.015	16.890	0.036	0.036	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.003	0.004	13.724	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.794	0.873	12.774	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.843	0.896	11.865	-0.310	-0.310	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.744	0.836	12.500	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.018	0.011	8.271	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.769	-0.873	7.338	0.640	0.640	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.004	0.011	7.895	0.197	0.197	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.018	-0.034	6.018	0.026	0.026	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.028	0.024	3.093	-1.472	-0.474	0.236	-0.246	-0.987	0.001
126	A	126	PHE	0	-0.008	-0.021	4.165	0.807	1.136	0.003	-0.081	-0.250	0.000
127	A	127	TYR	0	0.021	0.016	6.778	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.007	-0.023	2.284	-1.072	-0.920	2.174	-0.546	-1.781	-0.001
129	A	129	LYS	1	0.850	0.910	4.548	-2.971	-2.602	0.003	-0.052	-0.320	0.000
130	A	130	SER	0	0.001	-0.006	5.820	-0.440	-0.425	-0.001	-0.005	-0.009	0.000
131	A	131	MET	0	-0.045	-0.010	8.667	-0.277	-0.277	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.021	0.006	6.471	-0.244	-0.244	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.016	-0.003	3.892	-0.504	-0.185	0.004	-0.054	-0.270	0.000
134	A	134	GLU	-1	-0.831	-0.910	6.919	2.811	2.811	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.046	-0.015	10.111	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.911	-0.970	13.006	0.687	0.687	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.954	-0.961	16.356	0.390	0.390	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.057	-0.021	13.493	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.003	-0.011	16.923	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.806	-0.875	19.766	0.126	0.126	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.024	0.014	12.883	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.054	-0.018	16.833	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.845	-0.920	12.601	0.603	0.603	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.071	-0.056	12.636	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.059	0.019	8.040	-0.201	-0.201	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.037	-0.023	10.967	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.818	0.896	11.134	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.052	0.031	7.663	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.040	-0.002	6.022	0.051	0.051	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.876	-0.947	5.261	1.759	1.759	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.050	-0.010	8.122	-0.340	-0.340	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.812	0.891	10.007	-0.726	-0.726	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.006	0.015	11.657	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.061	0.037	14.434	0.047	0.047	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.003	-0.023	17.936	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.080	-0.046	20.876	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.745	-0.825	18.074	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.054	-0.002	18.694	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.002	0.015	21.979	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.103	-0.085	24.265	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.048	0.042	19.484	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.801	-0.886	22.536	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.017	-0.015	22.335	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.014	-0.016	20.705	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.014	-0.008	23.742	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.007	0.007	19.887	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.014	-0.003	20.637	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.040	-0.025	16.870	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.940	0.980	15.274	0.368	0.368	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.065	-0.006	17.414	0.031	0.031	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.839	0.890	17.935	0.138	0.138	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.007	-0.001	16.688	0.038	0.038	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.005	0.004	19.914	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.083	0.031	21.828	0.029	0.029	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.817	0.889	22.715	0.042	0.042	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.075	-0.044	22.743	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.042	0.039	16.994	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.023	0.009	20.068	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.867	0.951	12.719	0.623	0.623	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.816	-0.894	16.558	-0.233	-0.233	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.005	0.000	12.921	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.031	0.012	10.850	0.069	0.069	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.009	13.820	0.074	0.074	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.033	-0.008	16.469	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.001	0.006	20.154	0.021	0.021	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.024	-0.023	22.661	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.768	-0.863	17.596	0.216	0.216	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.047	0.036	18.380	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.015	-0.022	20.455	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.925	-0.963	22.859	0.121	0.121	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.824	0.917	15.438	-0.287	-0.287	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.745	-0.875	21.455	0.146	0.146	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.889	0.956	23.606	-0.155	-0.155	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.019	0.000	25.837	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.033	0.012	22.753	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.129	-0.060	25.909	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.807	0.878	24.041	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.015	-0.003	20.645	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.023	-0.032	26.188	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.015	0.018	28.563	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.045	0.027	29.983	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.017	-0.011	31.614	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.944	0.958	30.673	0.023	0.023	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.014	0.011	27.984	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.066	0.034	26.880	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.013	-0.020	22.568	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.009	-0.003	24.979	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.033	0.018	24.368	0.025	0.025	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.027	-0.039	26.410	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.015	0.016	27.778	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.031	-0.030	24.807	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.099	-0.046	28.933	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.715	0.822	32.326	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.832	-0.910	35.423	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.035	-0.034	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.740	-0.840	39.209	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.865	0.913	41.338	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.948	0.981	43.962	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.027	-0.037	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.042	-0.017	40.406	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.758	-0.855	36.979	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.055	-0.029	33.195	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.019	0.010	34.728	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.066	0.028	28.772	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.030	0.009	30.133	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.820	-0.897	29.376	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.811	-0.857	32.607	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.035	0.023	28.356	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.758	0.855	31.801	0.037	0.037	0.000	0.000	0.000	0.000
230	A	230	CYS	0	0.021	0.016	30.890	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.020	0.004	29.409	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.028	0.025	32.047	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.019	-0.016	34.032	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.842	0.914	32.703	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.011	-0.005	38.598	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.942	0.968	40.709	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.037	0.019	34.825	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.870	0.945	37.572	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.954	0.978	39.295	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.013	0.000	37.420	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.900	0.975	33.309	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.832	-0.915	36.865	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.047	-0.024	39.783	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.020	0.022	33.012	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.734	-0.871	34.627	0.034	0.034	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.812	0.899	37.126	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.902	0.951	39.007	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.029	0.026	34.661	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.044	-0.005	34.346	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.759	0.894	37.188	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.032	0.035	36.027	0.000	0.000	0.000	0.000	0.000	0.000

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