FMO DATABASE

FMODB ID: MV29Z

Calculation Name: 4OZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q06749

Base Structure: X-ray

Registration Date: 2023-06-26

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5434460.364654
FMO2-HF: Nuclear repulsion	5301547.326429
FMO2-HF: Total energy	-132913.038225
FMO2-MP2: Total energy	-133298.262261

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
2.356	4.7	0.023	-1.12	-1.247	0.004

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.005

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	30	LEU	0	-0.046	-0.022	3.638	-1.076	0.763	0.005	-0.928	-0.916	0.005
4	A	31	VAL	0	-0.023	-0.009	5.369	0.518	0.518	0.000	0.000	0.000	0.000
5	A	32	PRO	0	-0.028	0.003	7.793	0.061	0.061	0.000	0.000	0.000	0.000
6	A	33	PRO	0	0.037	0.010	10.775	0.035	0.035	0.000	0.000	0.000	0.000
7	A	34	PRO	0	0.068	0.013	12.201	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.041	0.039	13.789	0.014	0.014	0.000	0.000	0.000	0.000
9	A	36	TYR	0	-0.034	-0.042	14.507	0.017	0.017	0.000	0.000	0.000	0.000
10	A	37	TYR	0	0.026	0.012	8.984	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	38	ALA	0	-0.028	0.011	15.860	0.035	0.035	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.020	0.024	19.575	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.051	-0.033	21.874	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	41	GLY	0	-0.007	0.008	24.456	0.012	0.012	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.882	-0.953	27.581	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.858	0.948	31.141	0.104	0.104	0.000	0.000	0.000	0.000
17	A	44	LYS	1	1.015	1.026	33.311	0.058	0.058	0.000	0.000	0.000	0.000
18	A	45	GLY	0	0.018	-0.008	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.034	-0.012	37.511	0.002	0.002	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.008	-0.004	37.401	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	48	GLY	0	0.014	0.022	37.409	0.004	0.004	0.000	0.000	0.000	0.000
22	A	49	SER	0	0.034	0.008	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	50	CYS	0	-0.054	-0.015	30.333	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	51	PRO	0	-0.009	0.004	36.179	0.004	0.004	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.035	0.014	37.180	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	53	VAL	0	-0.026	-0.001	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	54	PRO	0	0.004	0.002	34.405	0.006	0.006	0.000	0.000	0.000	0.000
28	A	55	PRO	0	0.049	0.018	35.765	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	56	PRO	0	0.012	0.005	33.052	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	57	TYR	0	-0.003	-0.015	33.790	0.007	0.007	0.000	0.000	0.000	0.000
31	A	58	THR	0	0.015	-0.005	33.460	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	59	GLY	0	0.013	0.028	35.207	0.003	0.003	0.000	0.000	0.000	0.000
33	A	60	SER	0	-0.022	-0.041	35.770	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.068	-0.009	31.346	0.000	0.000	0.000	0.000	0.000	0.000
35	A	62	VAL	0	0.025	0.023	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.006	0.006	34.758	0.003	0.003	0.000	0.000	0.000	0.000
37	A	64	THR	0	0.030	0.012	39.520	0.001	0.001	0.000	0.000	0.000	0.000
38	A	65	SER	0	0.018	0.014	39.874	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	66	LYS	1	0.889	0.924	38.017	0.104	0.104	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.020	0.000	37.973	0.003	0.003	0.000	0.000	0.000	0.000
41	A	68	GLU	-1	-0.861	-0.907	42.841	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	69	GLY	0	0.059	0.024	45.051	0.002	0.002	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.052	-0.015	44.230	0.002	0.002	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.759	-0.863	45.775	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.015	-0.029	43.065	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.048	0.049	41.646	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.827	0.904	35.886	0.103	0.103	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.072	0.043	40.411	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	76	THR	0	0.042	0.020	42.504	0.001	0.001	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.076	-0.030	42.268	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	78	ASN	0	0.052	0.025	45.122	0.004	0.004	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.088	0.023	46.224	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.863	0.919	47.355	0.069	0.069	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.005	0.003	45.185	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.712	-0.847	40.724	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.970	0.991	43.094	0.064	0.064	0.000	0.000	0.000	0.000
57	A	84	THR	0	-0.014	-0.010	44.898	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	85	PHE	0	-0.005	-0.002	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.847	0.900	37.174	0.104	0.104	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.029	-0.024	40.788	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	88	GLN	0	0.034	0.018	40.497	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.004	0.010	35.584	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.828	0.922	36.885	0.105	0.105	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.784	-0.893	37.282	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	92	ILE	0	0.005	0.000	31.893	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.067	-0.038	32.923	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	94	ASP	-1	-0.840	-0.920	34.101	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	95	MET	0	0.008	0.034	28.705	0.000	0.000	0.000	0.000	0.000	0.000
69	A	96	GLU	-1	-0.725	-0.815	29.011	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	97	ARG	1	0.860	0.931	29.766	0.146	0.146	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.042	0.012	31.861	0.001	0.001	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.061	0.025	28.120	0.001	0.001	0.000	0.000	0.000	0.000
73	A	100	THR	0	-0.001	-0.012	25.948	0.001	0.001	0.000	0.000	0.000	0.000
74	A	101	LYS	1	0.834	0.927	27.889	0.117	0.117	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.039	0.023	29.938	0.004	0.004	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.041	0.023	23.375	0.004	0.004	0.000	0.000	0.000	0.000
77	A	104	THR	0	-0.065	-0.030	26.404	0.001	0.001	0.000	0.000	0.000	0.000
78	A	105	GLN	0	-0.057	-0.039	27.748	0.011	0.011	0.000	0.000	0.000	0.000
79	A	106	TYR	0	0.048	0.020	24.340	0.003	0.003	0.000	0.000	0.000	0.000
80	A	107	MET	0	0.009	0.011	21.545	0.002	0.002	0.000	0.000	0.000	0.000
81	A	108	ARG	1	0.781	0.883	25.908	0.140	0.140	0.000	0.000	0.000	0.000
82	A	109	SER	0	-0.070	-0.078	28.953	0.008	0.008	0.000	0.000	0.000	0.000
83	A	110	GLY	0	0.089	0.068	28.594	0.006	0.006	0.000	0.000	0.000	0.000
84	A	111	ARG	1	0.865	0.928	29.558	0.093	0.093	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.840	-0.933	29.194	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	113	GLY	0	0.025	0.012	30.958	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.852	-0.929	30.620	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	115	LEU	0	-0.035	-0.002	24.493	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	116	ALA	0	0.015	0.004	28.178	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.024	0.005	27.216	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.027	0.011	23.581	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	120	ASN	0	0.005	0.003	27.396	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	121	TRP	0	-0.032	-0.025	30.338	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	122	MET	0	-0.021	-0.020	24.123	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.009	-0.009	26.783	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.010	0.005	27.763	0.003	0.003	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.012	-0.025	29.124	0.000	0.000	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.027	-0.008	25.401	0.001	0.001	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.958	0.986	27.230	0.175	0.175	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.058	-0.019	29.438	0.007	0.007	0.000	0.000	0.000	0.000
101	A	129	GLY	0	0.011	0.018	28.439	0.005	0.005	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.028	-0.011	29.521	0.006	0.006	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.025	-0.031	28.373	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	132	GLN	0	0.083	0.030	26.835	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.014	0.026	29.322	0.002	0.002	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.848	-0.926	30.179	-0.181	-0.181	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.878	-0.899	32.507	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	136	PHE	0	-0.003	-0.018	30.131	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	137	ASN	0	0.033	0.010	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	138	HIS	0	0.040	0.008	32.485	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	139	THR	0	-0.004	-0.012	33.001	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.054	0.029	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	141	LYS	1	0.885	0.936	29.142	0.159	0.159	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.083	-0.052	28.786	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.012	0.002	29.460	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.778	0.882	25.868	0.201	0.201	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.845	0.939	24.516	0.186	0.186	0.000	0.000	0.000	0.000
118	A	146	TRP	0	-0.045	-0.027	24.841	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	147	ALA	0	0.028	0.021	26.264	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	148	LEU	0	0.028	0.024	20.474	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	149	GLY	0	0.050	0.036	21.500	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.066	-0.053	22.260	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.035	-0.019	24.059	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.012	0.001	18.650	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	153	GLY	0	0.062	0.037	19.012	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	154	ALA	0	-0.046	-0.032	20.065	0.005	0.005	0.000	0.000	0.000	0.000
127	A	155	TYR	0	-0.036	-0.048	17.568	0.027	0.027	0.000	0.000	0.000	0.000
128	A	156	MET	0	-0.011	0.026	14.346	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	157	ARG	1	0.872	0.918	16.434	0.208	0.208	0.000	0.000	0.000	0.000
130	A	158	LEU	0	-0.008	-0.005	18.684	0.015	0.015	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.797	0.888	13.139	0.690	0.690	0.000	0.000	0.000	0.000
132	A	160	PHE	0	0.024	-0.012	9.608	0.011	0.011	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.010	0.011	14.701	0.036	0.036	0.000	0.000	0.000	0.000
134	A	162	SER	0	-0.001	-0.026	17.049	0.002	0.002	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.020	0.000	17.954	0.015	0.015	0.000	0.000	0.000	0.000
136	A	164	ARG	1	0.891	0.952	15.548	0.343	0.343	0.000	0.000	0.000	0.000
137	A	165	PRO	0	0.068	0.047	19.496	0.012	0.012	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.022	-0.023	18.274	0.012	0.012	0.000	0.000	0.000	0.000
139	A	167	ALA	0	-0.034	-0.001	20.629	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	168	ALA	0	0.001	0.007	21.501	0.007	0.007	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.871	0.934	23.414	0.192	0.192	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.073	0.052	21.289	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.902	-0.945	21.839	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	172	GLN	0	0.017	-0.010	24.101	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.007	-0.022	19.561	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	174	ARG	1	0.826	0.898	16.066	0.440	0.440	0.000	0.000	0.000	0.000
147	A	175	GLU	-1	-0.860	-0.938	20.580	-0.251	-0.251	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.032	-0.024	21.261	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.787	-0.853	15.901	-0.585	-0.585	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.814	-0.895	18.695	-0.445	-0.445	0.000	0.000	0.000	0.000
151	A	179	TRP	0	-0.072	-0.028	20.101	0.000	0.000	0.000	0.000	0.000	0.000
152	A	180	PHE	0	0.016	-0.009	19.028	0.008	0.008	0.000	0.000	0.000	0.000
153	A	181	ALA	0	0.054	0.035	16.953	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	182	ARG	1	0.828	0.922	18.364	0.274	0.274	0.000	0.000	0.000	0.000
155	A	183	LEU	0	-0.002	-0.002	21.647	0.016	0.016	0.000	0.000	0.000	0.000
156	A	184	GLY	0	0.008	0.002	18.761	0.017	0.017	0.000	0.000	0.000	0.000
157	A	185	THR	0	0.009	-0.011	18.879	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	186	GLN	0	0.004	0.003	20.034	0.017	0.017	0.000	0.000	0.000	0.000
159	A	187	VAL	0	-0.009	-0.003	21.690	0.025	0.025	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.036	0.019	17.884	0.021	0.021	0.000	0.000	0.000	0.000
161	A	189	ARG	1	0.924	0.977	21.290	0.265	0.265	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.821	-0.877	24.309	-0.195	-0.195	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.047	-0.034	24.174	0.035	0.035	0.000	0.000	0.000	0.000
164	A	192	SER	0	0.048	0.022	22.525	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	193	GLY	0	-0.003	-0.002	24.690	0.012	0.012	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.064	-0.017	27.042	0.016	0.016	0.000	0.000	0.000	0.000
167	A	195	PRO	0	0.037	0.020	28.197	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.149	0.053	27.661	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.905	0.960	30.518	0.068	0.068	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.903	0.943	31.879	0.104	0.104	0.000	0.000	0.000	0.000
171	A	199	ILE	0	0.040	0.048	25.854	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	200	ASN	0	0.003	-0.010	29.124	0.003	0.003	0.000	0.000	0.000	0.000
173	A	201	ASN	0	-0.002	-0.014	27.920	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	202	ALA	0	-0.058	-0.017	27.317	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	203	SER	0	0.067	0.029	24.868	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	204	TYR	0	0.047	0.010	23.154	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	205	TRP	0	-0.006	-0.017	22.412	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	206	ALA	0	-0.043	-0.012	22.831	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	207	ALA	0	0.069	0.031	19.142	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	208	TRP	0	-0.011	0.000	16.846	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	209	SER	0	-0.023	-0.039	18.254	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	210	VAL	0	-0.029	0.000	15.937	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	211	MET	0	0.014	0.025	11.936	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.013	-0.023	13.726	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.000	-0.030	15.084	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	214	ALA	0	-0.038	0.007	11.302	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	215	VAL	0	0.017	0.013	9.767	-0.191	-0.191	0.000	0.000	0.000	0.000
188	A	216	VAL	0	-0.045	-0.021	11.232	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.075	-0.077	13.227	0.001	0.001	0.000	0.000	0.000	0.000
190	A	218	ASN	0	-0.033	-0.008	6.257	-0.505	-0.505	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.817	0.884	8.840	0.592	0.592	0.000	0.000	0.000	0.000
192	A	220	ARG	1	1.008	0.979	3.163	4.183	4.688	0.018	-0.192	-0.331	-0.001
193	A	221	ASP	-1	-0.751	-0.829	8.651	-0.603	-0.603	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.040	-0.022	12.128	0.113	0.113	0.000	0.000	0.000	0.000
195	A	223	PHE	0	0.001	-0.008	8.789	0.032	0.032	0.000	0.000	0.000	0.000
196	A	224	ASP	-1	-0.881	-0.951	9.771	-0.783	-0.783	0.000	0.000	0.000	0.000
197	A	225	TRP	0	0.007	0.011	12.240	0.104	0.104	0.000	0.000	0.000	0.000
198	A	226	ALA	0	0.016	0.012	14.661	0.069	0.069	0.000	0.000	0.000	0.000
199	A	227	VAL	0	0.033	0.017	11.727	0.074	0.074	0.000	0.000	0.000	0.000
200	A	228	SER	0	-0.083	-0.047	15.087	0.077	0.077	0.000	0.000	0.000	0.000
201	A	229	GLU	-1	-0.879	-0.958	17.521	-0.188	-0.188	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.035	-0.014	17.662	0.032	0.032	0.000	0.000	0.000	0.000
203	A	231	LYS	1	0.842	0.909	15.839	0.192	0.192	0.000	0.000	0.000	0.000
204	A	232	VAL	0	-0.010	0.009	20.448	0.031	0.031	0.000	0.000	0.000	0.000
205	A	233	ALA	0	-0.001	-0.004	23.086	0.019	0.019	0.000	0.000	0.000	0.000
206	A	234	ALA	0	-0.009	-0.001	22.080	0.016	0.016	0.000	0.000	0.000	0.000
207	A	235	ASN	0	-0.043	-0.042	23.313	0.029	0.029	0.000	0.000	0.000	0.000
208	A	236	GLN	0	-0.048	-0.002	26.384	0.000	0.000	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.063	-0.008	27.008	0.005	0.005	0.000	0.000	0.000	0.000
210	A	238	ASP	-1	-0.715	-0.845	29.458	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.870	-0.947	32.060	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	240	GLN	0	0.009	0.008	33.865	0.001	0.001	0.000	0.000	0.000	0.000
213	A	241	GLY	0	0.017	0.014	31.394	0.000	0.000	0.000	0.000	0.000	0.000
214	A	242	PHE	0	0.001	-0.021	32.244	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	243	LEU	0	0.030	0.019	28.347	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	244	PRO	0	0.062	0.022	32.557	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	ASN	0	-0.060	-0.057	31.434	0.011	0.011	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.746	-0.872	31.603	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.028	0.023	34.878	0.002	0.002	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.847	0.929	35.978	0.089	0.089	0.000	0.000	0.000	0.000
221	A	249	ARG	1	0.713	0.862	35.351	0.101	0.101	0.000	0.000	0.000	0.000
222	A	250	ARG	1	0.843	0.896	39.803	0.060	0.060	0.000	0.000	0.000	0.000
223	A	251	GLN	0	0.166	0.110	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	252	ARG	1	0.775	0.879	39.059	0.076	0.076	0.000	0.000	0.000	0.000
225	A	253	ALA	0	0.013	0.026	37.714	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	254	LEU	0	0.066	0.044	35.918	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	255	ALA	0	0.031	0.005	35.301	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	256	TYR	0	-0.057	-0.055	33.302	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	257	HIS	0	0.001	0.004	31.784	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	258	ASN	0	0.042	0.023	30.415	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	259	TYR	0	-0.060	-0.030	29.772	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.004	-0.012	27.576	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.044	0.034	25.617	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	262	PRO	0	-0.042	-0.013	24.013	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	263	PRO	0	-0.021	-0.005	21.767	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	264	LEU	0	0.026	0.015	20.218	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.044	0.018	19.578	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	266	MET	0	-0.027	-0.008	18.439	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.018	-0.008	15.390	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	268	ALA	0	0.022	0.019	14.550	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	269	ALA	0	0.010	0.001	14.391	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	270	PHE	0	-0.003	-0.030	12.272	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	271	ALA	0	0.012	0.012	10.343	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.037	0.026	9.529	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.059	-0.027	9.164	0.078	0.078	0.000	0.000	0.000	0.000
246	A	274	ASN	0	-0.072	-0.046	5.546	-0.534	-0.534	0.000	0.000	0.000	0.000
247	A	275	GLY	0	0.001	0.010	5.656	-0.159	-0.159	0.000	0.000	0.000	0.000
248	A	276	VAL	0	-0.041	-0.022	7.467	0.127	0.127	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.804	-0.882	10.416	-0.110	-0.110	0.000	0.000	0.000	0.000
250	A	278	LEU	0	0.000	-0.005	13.733	0.020	0.020	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.818	0.886	16.556	0.069	0.069	0.000	0.000	0.000	0.000
252	A	280	GLN	0	0.062	0.011	19.170	0.007	0.007	0.000	0.000	0.000	0.000
253	A	281	GLU	-1	-0.842	-0.890	18.321	-0.115	-0.115	0.000	0.000	0.000	0.000
254	A	282	ASN	0	-0.035	-0.034	21.325	0.006	0.006	0.000	0.000	0.000	0.000
255	A	283	HIS	0	0.060	0.032	24.993	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	GLY	0	0.053	0.040	23.608	0.002	0.002	0.000	0.000	0.000	0.000
257	A	285	ALA	0	-0.032	-0.009	24.373	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	286	LEU	0	-0.006	-0.004	20.816	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.029	-0.026	24.358	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.789	0.890	26.354	0.066	0.066	0.000	0.000	0.000	0.000
261	A	289	LEU	0	-0.011	-0.006	26.835	0.001	0.001	0.000	0.000	0.000	0.000
262	A	290	ALA	0	0.003	-0.006	27.109	0.002	0.002	0.000	0.000	0.000	0.000
263	A	291	GLU	-1	-0.877	-0.937	29.175	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	292	ARG	1	0.852	0.944	31.903	0.059	0.059	0.000	0.000	0.000	0.000
265	A	293	VAL	0	-0.012	-0.021	31.467	0.002	0.002	0.000	0.000	0.000	0.000
266	A	294	MET	0	-0.008	-0.018	32.164	0.000	0.000	0.000	0.000	0.000	0.000
267	A	295	LYS	1	0.835	0.925	34.854	0.045	0.045	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.022	0.015	37.196	0.003	0.003	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.060	-0.041	35.786	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.876	-0.916	38.743	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.895	-0.962	40.950	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	300	GLU	-1	-0.842	-0.925	42.094	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.706	-0.843	43.161	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	302	THR	0	-0.058	-0.014	40.416	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	303	PHE	0	-0.050	-0.055	35.337	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	304	GLU	-1	-0.906	-0.920	41.375	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.914	-0.951	44.884	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	306	LYS	1	0.734	0.874	37.747	0.054	0.054	0.000	0.000	0.000	0.000
279	A	307	THR	0	-0.152	-0.114	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	308	GLY	0	-0.003	0.003	43.793	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.857	-0.933	45.756	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	310	ASP	-1	-0.827	-0.887	45.668	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	311	GLN	0	-0.101	-0.075	40.915	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	312	ASP	-1	-0.859	-0.912	42.580	-0.071	-0.071	0.000	0.000	0.000	0.000
285	A	313	MET	0	0.029	0.009	40.886	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	314	THR	0	-0.118	-0.079	41.419	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	315	ASP	-1	-0.801	-0.904	36.584	-0.103	-0.103	0.000	0.000	0.000	0.000
288	A	316	LEU	0	-0.010	0.012	35.899	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.966	1.004	37.965	0.065	0.065	0.000	0.000	0.000	0.000
290	A	318	VAL	0	-0.055	-0.017	35.661	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.741	-0.873	35.141	-0.087	-0.087	0.000	0.000	0.000	0.000
292	A	320	ASN	0	0.022	-0.013	31.753	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	321	LYS	1	0.714	0.849	30.565	0.097	0.097	0.000	0.000	0.000	0.000
294	A	322	TYR	0	0.008	-0.013	30.288	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.005	0.002	26.584	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	324	TRP	0	-0.019	-0.021	24.498	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	325	LEU	0	0.036	0.007	24.329	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.749	-0.828	23.240	-0.123	-0.123	0.000	0.000	0.000	0.000
299	A	327	PRO	0	-0.041	-0.013	19.444	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	TYR	0	0.040	0.007	20.220	0.002	0.002	0.000	0.000	0.000	0.000
301	A	329	CYS	0	-0.075	-0.040	22.425	0.013	0.013	0.000	0.000	0.000	0.000
302	A	330	ALA	0	-0.016	0.012	18.576	0.011	0.011	0.000	0.000	0.000	0.000
303	A	331	LEU	0	-0.064	-0.012	16.228	0.009	0.009	0.000	0.000	0.000	0.000
304	A	332	TYR	0	-0.027	-0.028	19.287	0.015	0.015	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.858	0.938	22.568	0.027	0.027	0.000	0.000	0.000	0.000
306	A	335	GLU	-1	-0.748	-0.888	27.691	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	336	PRO	0	0.039	0.007	31.293	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	337	LYS	1	0.849	0.928	34.037	0.051	0.051	0.000	0.000	0.000	0.000
309	A	338	MET	0	-0.023	-0.013	29.412	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.019	-0.016	28.165	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.834	-0.911	31.243	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	341	ALA	0	-0.012	0.007	32.581	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	342	LYS	1	0.755	0.847	26.462	0.098	0.098	0.000	0.000	0.000	0.000
314	A	343	LYS	1	0.842	0.907	31.101	0.049	0.049	0.000	0.000	0.000	0.000
315	A	344	ASP	-1	-0.927	-0.960	33.081	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	345	ARG	1	0.834	0.934	32.921	0.078	0.078	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.905	-0.905	28.751	-0.101	-0.101	0.000	0.000	0.000	0.000
318	A	347	PRO	0	-0.071	-0.040	29.938	0.004	0.004	0.000	0.000	0.000	0.000
319	A	348	PHE	0	0.059	0.014	27.570	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	349	ASN	0	-0.109	-0.071	27.983	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	350	SER	0	0.045	0.006	26.819	0.007	0.007	0.000	0.000	0.000	0.000
322	A	351	PHE	0	-0.040	-0.021	26.614	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	352	ARG	1	0.817	0.884	26.425	0.168	0.168	0.000	0.000	0.000	0.000
324	A	353	LEU	0	0.006	0.006	22.596	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	354	GLY	0	0.039	0.034	22.094	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	355	GLY	0	-0.061	-0.037	23.527	0.006	0.006	0.000	0.000	0.000	0.000
327	A	356	GLU	-1	-0.780	-0.869	24.992	-0.145	-0.145	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.046	0.019	22.586	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	358	THR	0	0.067	0.010	22.989	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	359	ARG	1	0.831	0.931	23.956	0.124	0.124	0.000	0.000	0.000	0.000
331	A	360	VAL	0	-0.028	0.001	18.801	0.004	0.004	0.000	0.000	0.000	0.000
332	A	361	PHE	0	0.013	0.002	17.093	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	362	SER	0	0.003	0.011	20.586	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)