FMO DATABASE

FMODB ID: Z649N

Calculation Name: 3BIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BIJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q74F93

Base Structure: X-ray

Registration Date: 2023-09-20

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3512540.680442
FMO2-HF: Nuclear repulsion	3410605.494952
FMO2-HF: Total energy	-101935.185491
FMO2-MP2: Total energy	-102230.285104

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-11.574	-4.186	5.808	-4.865	-8.332	-0.03

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.022

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	4	GLY	0	0.057	0.016	3.870	-2.306	-0.393	-0.019	-1.023	-0.871	0.005
4	A	5	ILE	0	-0.051	-0.012	6.944	0.319	0.319	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.004	-0.004	10.185	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.013	-0.010	13.319	0.049	0.049	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.017	0.028	16.894	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.032	-0.015	19.809	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.092	0.034	23.113	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.063	-0.028	26.234	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.023	-0.029	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.036	-0.043	32.720	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.000	0.017	32.981	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.770	-0.879	35.301	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.027	-0.002	37.832	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.828	0.891	39.967	0.044	0.044	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.087	0.093	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.036	-0.009	33.173	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.006	0.005	40.129	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.016	-0.016	43.511	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.005	-0.006	36.106	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.019	0.000	39.485	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.043	0.023	36.511	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.829	0.923	35.874	0.047	0.047	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.004	0.012	32.648	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.112	-0.090	34.540	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.081	0.074	30.526	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.054	-0.004	28.266	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.822	-0.884	26.866	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.087	0.050	26.415	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.664	-0.802	24.572	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.037	-0.009	22.222	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.923	-0.966	21.661	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.854	-0.931	22.026	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.074	-0.047	18.562	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.011	0.007	17.529	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.000	0.005	17.550	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.041	-0.019	15.021	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.020	-0.001	13.417	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.006	0.002	12.809	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.849	-0.898	14.015	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.726	0.836	10.406	0.172	0.172	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.002	0.014	9.354	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.057	-0.041	8.928	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.014	-0.012	10.162	0.112	0.112	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.012	0.014	12.139	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.047	-0.020	15.197	0.042	0.042	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.042	0.012	18.190	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.074	-0.031	21.444	0.015	0.015	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.050	0.035	24.410	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.016	-0.028	27.724	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.915	0.980	30.027	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.070	-0.035	26.495	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.027	0.016	25.996	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.004	-0.016	26.987	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.817	0.847	26.712	0.081	0.081	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.007	0.001	26.153	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.919	0.965	24.538	0.062	0.062	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.038	0.025	21.870	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.017	0.005	21.157	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.857	-0.900	21.141	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.028	0.009	18.560	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.028	0.008	16.575	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.003	0.005	16.169	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.748	0.847	16.243	0.109	0.109	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.038	0.016	12.514	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.025	-0.012	11.652	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.900	0.949	13.332	0.155	0.155	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.010	0.014	10.907	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.053	-0.034	6.539	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.020	-0.002	6.017	0.183	0.183	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.915	0.957	5.892	0.159	0.159	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.022	0.014	2.605	-0.523	-0.009	0.358	-0.305	-0.567	0.000
74	A	75	ASP	-1	-0.755	-0.843	2.467	-7.719	-5.016	3.412	-2.544	-3.571	-0.033
75	A	76	ILE	0	-0.028	-0.006	3.676	0.396	0.551	0.010	0.069	-0.234	0.000
76	A	77	PHE	0	0.021	0.002	6.170	0.086	0.086	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.010	0.001	9.873	0.019	0.019	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.001	0.019	12.450	0.047	0.047	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.027	-0.026	16.015	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.056	-0.033	18.887	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.001	-0.018	22.597	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.071	0.018	25.895	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.009	0.014	29.144	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.056	0.056	30.261	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.003	-0.027	31.155	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.009	-0.006	33.181	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.016	0.021	34.485	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.014	-0.014	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.750	-0.852	37.538	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.074	-0.046	39.192	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.095	-0.062	39.012	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.082	-0.050	40.459	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.935	-0.963	43.833	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.926	-0.952	42.333	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.069	-0.041	44.100	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.847	-0.931	41.060	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.040	0.026	39.859	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.112	-0.052	35.904	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.747	-0.841	32.429	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.916	-0.966	30.435	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.079	-0.070	29.521	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.018	0.008	20.673	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.030	-0.002	28.515	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.036	0.020	25.752	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.007	0.002	29.848	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.873	-0.961	31.155	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.011	0.031	32.773	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.818	-0.906	31.615	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.060	-0.023	24.406	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.063	0.021	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.753	-0.857	26.439	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.724	-0.872	25.273	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.838	-0.875	25.496	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.029	-0.011	19.849	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.016	-0.036	21.059	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.050	0.020	21.061	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.081	-0.051	19.556	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.011	-0.002	15.920	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.044	0.027	16.470	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.813	0.919	17.561	0.159	0.159	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.025	0.027	11.251	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.023	0.010	9.888	0.038	0.038	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.001	-0.020	11.945	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.054	0.026	8.745	0.048	0.048	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.084	-0.001	6.793	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.829	0.897	3.065	1.800	2.230	0.055	-0.110	-0.375	0.000
127	A	128	VAL	0	0.017	0.003	8.397	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.020	-0.002	11.442	0.057	0.057	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	-0.003	13.226	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.020	0.007	15.032	0.024	0.024	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.045	0.007	19.250	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.812	-0.873	22.857	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.003	-0.030	25.663	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.091	0.009	28.235	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.067	0.035	28.267	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.011	-0.018	33.436	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.001	0.016	36.209	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.049	0.029	37.050	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.019	-0.011	40.370	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.023	-0.013	41.417	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.789	0.908	34.053	0.080	0.080	0.000	0.000	0.000	0.000
142	A	143	MET	0	0.001	-0.005	40.496	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.028	-0.019	42.585	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.017	-0.004	41.571	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.051	-0.031	36.424	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.049	-0.009	42.620	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.053	-0.011	45.736	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ILE	0	-0.017	-0.014	39.261	0.000	0.000	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.841	0.921	35.526	0.055	0.055	0.000	0.000	0.000	0.000
150	A	164	TYR	0	0.062	0.016	34.983	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.683	0.816	27.494	0.095	0.095	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.039	0.027	32.216	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	MET	0	-0.045	-0.005	34.786	0.006	0.006	0.000	0.000	0.000	0.000
154	A	168	PRO	0	0.014	0.025	36.997	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	GLN	0	0.103	0.039	40.422	0.002	0.002	0.000	0.000	0.000	0.000
156	A	170	SER	0	-0.002	-0.008	41.694	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.060	-0.031	40.352	0.002	0.002	0.000	0.000	0.000	0.000
158	A	172	ALA	0	0.043	0.039	38.542	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	MET	0	0.071	0.024	39.927	0.001	0.001	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.807	0.909	43.068	0.042	0.042	0.000	0.000	0.000	0.000
161	A	175	THR	0	0.026	0.003	37.949	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	TYR	0	0.013	-0.022	39.851	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.910	0.944	41.314	0.044	0.044	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.048	-0.021	43.255	0.002	0.002	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.070	-0.035	39.665	0.001	0.001	0.000	0.000	0.000	0.000
166	A	180	ARG	1	0.881	0.937	40.593	0.044	0.044	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.880	-0.931	41.213	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.014	0.002	33.866	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	TYR	0	0.030	-0.017	34.334	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.761	-0.837	37.105	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	185	THR	0	-0.053	-0.036	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	ILE	0	-0.056	-0.032	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	187	GLN	0	-0.009	-0.003	33.419	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	188	GLN	0	0.016	0.011	34.764	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.847	0.937	31.318	0.074	0.074	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.092	-0.069	29.205	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.942	0.965	30.353	0.077	0.077	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.893	0.946	29.156	0.087	0.087	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.091	-0.041	24.293	0.000	0.000	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.796	-0.884	25.090	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	195	LEU	0	-0.008	-0.020	19.799	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.051	-0.038	20.256	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.892	-0.932	21.185	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	198	VAL	0	-0.101	-0.036	16.191	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	199	LYS	1	0.858	0.927	14.856	0.250	0.250	0.000	0.000	0.000	0.000
186	A	200	ALA	0	-0.030	0.012	12.187	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	201	SER	0	0.019	-0.012	10.966	0.026	0.026	0.000	0.000	0.000	0.000
188	A	202	ILE	0	-0.014	-0.003	12.282	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.041	-0.018	13.720	0.030	0.030	0.000	0.000	0.000	0.000
190	A	204	LEU	0	0.011	0.005	15.845	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.036	-0.016	17.564	0.016	0.016	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.019	0.001	20.730	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.009	-0.012	24.077	0.003	0.003	0.000	0.000	0.000	0.000
194	A	208	CYS	0	-0.065	-0.026	26.655	0.007	0.007	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.020	0.014	28.112	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.798	-0.890	29.765	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.013	-0.021	31.703	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	GLN	0	-0.006	0.014	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	LEU	0	0.036	0.011	33.442	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	214	SER	0	0.011	-0.039	29.190	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	GLN	0	0.015	-0.002	31.693	0.004	0.004	0.000	0.000	0.000	0.000
202	A	216	ASP	-1	-0.747	-0.872	32.045	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	217	GLY	0	0.010	0.008	32.432	0.004	0.004	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.041	-0.038	34.126	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.029	-0.017	32.352	0.003	0.003	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.021	-0.009	27.383	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.016	-0.011	28.214	0.005	0.005	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.023	-0.004	28.788	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	PHE	0	0.018	-0.001	21.443	0.001	0.001	0.000	0.000	0.000	0.000
210	A	224	THR	0	0.003	-0.031	23.478	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.039	0.028	24.964	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	GLN	0	0.029	0.009	27.250	0.005	0.005	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.005	0.005	19.692	0.001	0.001	0.000	0.000	0.000	0.000
214	A	228	LEU	0	0.021	0.011	22.178	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.900	0.954	23.742	0.060	0.060	0.000	0.000	0.000	0.000
216	A	230	VAL	0	-0.045	-0.023	22.274	0.008	0.008	0.000	0.000	0.000	0.000
217	A	231	TRP	0	0.023	0.012	14.453	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	232	LYS	1	0.935	0.971	20.704	0.047	0.047	0.000	0.000	0.000	0.000
219	A	233	ASN	0	0.022	-0.006	21.410	0.006	0.006	0.000	0.000	0.000	0.000
220	A	234	GLY	0	0.106	0.081	17.783	0.008	0.008	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.030	-0.024	18.107	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	236	TYR	0	0.000	0.039	17.639	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	LYS	1	0.849	0.907	17.550	0.060	0.060	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.046	0.017	17.528	0.010	0.010	0.000	0.000	0.000	0.000
225	A	239	SER	0	0.000	-0.005	15.620	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	240	TYR	0	0.083	0.038	10.706	0.012	0.012	0.000	0.000	0.000	0.000
227	A	241	ARG	1	0.971	0.992	16.186	0.199	0.199	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.067	-0.021	19.268	0.013	0.013	0.000	0.000	0.000	0.000
229	A	243	PHE	0	0.017	0.012	18.421	0.015	0.015	0.000	0.000	0.000	0.000
230	A	244	HIS	0	0.010	-0.004	20.201	0.009	0.009	0.000	0.000	0.000	0.000
231	A	245	LYS	1	0.958	0.967	22.005	0.117	0.117	0.000	0.000	0.000	0.000
232	A	246	ALA	0	-0.046	-0.019	23.760	0.011	0.011	0.000	0.000	0.000	0.000
233	A	247	ILE	0	-0.006	0.002	21.606	0.009	0.009	0.000	0.000	0.000	0.000
234	A	248	VAL	0	0.055	0.020	25.752	0.009	0.009	0.000	0.000	0.000	0.000
235	A	249	ARG	1	0.875	0.949	28.123	0.074	0.074	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.810	0.893	28.069	0.074	0.074	0.000	0.000	0.000	0.000
237	A	251	MET	0	-0.046	0.010	28.423	0.002	0.002	0.000	0.000	0.000	0.000
238	A	252	PRO	0	0.019	0.027	31.614	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.014	-0.010	34.006	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	254	ASP	-1	-0.849	-0.923	36.078	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	255	GLN	0	-0.012	0.003	29.163	0.003	0.003	0.000	0.000	0.000	0.000
242	A	256	THR	0	-0.023	-0.022	29.175	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	PRO	0	0.016	0.019	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ASN	0	0.096	0.068	25.063	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	259	PHE	0	-0.067	-0.059	17.394	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	260	PHE	0	0.042	0.028	21.124	0.006	0.006	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.051	-0.040	17.010	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	262	ALA	0	-0.013	-0.004	17.654	0.023	0.023	0.000	0.000	0.000	0.000
249	A	263	GLY	0	0.095	0.053	16.809	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	264	THR	0	-0.042	-0.032	14.103	0.031	0.031	0.000	0.000	0.000	0.000
251	A	265	PRO	0	-0.014	0.017	14.668	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	266	ASP	-1	-0.772	-0.888	9.454	-0.509	-0.509	0.000	0.000	0.000	0.000
253	A	267	PRO	0	-0.029	-0.035	13.166	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	268	ALA	0	-0.008	-0.003	9.871	0.028	0.028	0.000	0.000	0.000	0.000
255	A	269	PHE	0	-0.003	-0.002	9.491	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.003	-0.009	10.430	0.028	0.028	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.853	0.919	12.950	0.219	0.219	0.000	0.000	0.000	0.000
258	A	272	GLN	0	0.053	0.030	6.270	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	273	ARG	1	0.860	0.925	11.634	0.176	0.176	0.000	0.000	0.000	0.000
260	A	274	PRO	0	-0.010	-0.006	11.745	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	275	PHE	0	-0.007	0.000	11.519	0.002	0.002	0.000	0.000	0.000	0.000
262	A	276	THR	0	-0.025	-0.019	6.531	0.053	0.053	0.000	0.000	0.000	0.000
263	A	277	VAL	0	0.021	0.031	4.035	-0.372	-0.203	-0.001	-0.029	-0.140	0.000
264	A	278	LEU	0	-0.003	-0.006	2.279	-2.959	-1.583	1.992	-0.901	-2.467	-0.002
265	A	279	GLU	-1	-0.885	-0.933	4.110	-0.139	-0.011	0.001	-0.022	-0.107	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)