FMO DATABASE

FMODB ID: 82ZJY

Calculation Name: 4O8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O8V

Chain ID: A

ChEMBL ID:

UniProt ID: Q88ND3

Base Structure: X-ray

Registration Date: 2023-06-20

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3868903.788415
FMO2-HF: Nuclear repulsion	3760984.022632
FMO2-HF: Total energy	-107919.765783
FMO2-MP2: Total energy	-108238.198995

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:79:PRO)

Summations of interaction energy for fragment #1(A:79: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.
-16.561	-10.653	4.011	-4.098	-5.817	8.673617379884E-19

Interaction energy analysis for fragmet #1(A:79:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.038

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	81	VAL	0	-0.038	-0.011	3.847	-0.047	1.842	-0.020	-0.983	-0.885	0.002
4	A	82	VAL	0	0.015	0.025	7.015	0.064	0.064	0.000	0.000	0.000	0.000
5	A	83	LEU	0	-0.009	-0.010	9.850	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	84	GLY	0	0.012	-0.002	13.440	0.084	0.084	0.000	0.000	0.000	0.000
7	A	85	ARG	1	0.762	0.860	16.182	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	86	ASP	-1	-0.838	-0.918	19.208	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	87	GLN	0	0.025	0.013	18.627	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	88	TRP	0	0.024	0.017	15.876	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	89	LEU	0	-0.053	-0.003	11.127	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	90	PHE	0	0.016	-0.003	10.200	0.047	0.047	0.000	0.000	0.000	0.000
13	A	91	SER	0	0.054	0.001	5.085	-0.177	-0.144	-0.001	-0.001	-0.030	0.000
14	A	92	ASP	-1	-0.728	-0.866	2.698	5.325	7.431	1.029	-1.507	-1.627	-0.015
15	A	93	GLU	-1	-0.768	-0.858	3.379	1.683	2.079	0.012	-0.066	-0.341	0.000
16	A	94	GLU	-1	-0.838	-0.909	5.519	0.135	0.135	0.000	0.000	0.000	0.000
17	A	95	PHE	0	-0.014	-0.010	7.952	-0.318	-0.318	0.000	0.000	0.000	0.000
18	A	96	LYS	1	0.831	0.922	2.346	-20.710	-20.005	2.699	-1.286	-2.118	0.014
19	A	97	PRO	0	0.020	0.021	8.645	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	98	THR	0	-0.011	-0.019	8.671	0.498	0.498	0.000	0.000	0.000	0.000
21	A	99	ALA	0	-0.007	-0.009	10.613	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	100	GLY	0	0.015	0.007	12.703	0.016	0.016	0.000	0.000	0.000	0.000
23	A	101	ALA	0	0.013	0.004	13.375	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	102	GLU	-1	-0.869	-0.930	14.439	0.450	0.450	0.000	0.000	0.000	0.000
25	A	103	GLN	0	0.049	0.012	17.435	0.002	0.002	0.000	0.000	0.000	0.000
26	A	104	LEU	0	-0.034	-0.016	11.294	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	105	MET	0	0.017	0.018	15.236	0.003	0.003	0.000	0.000	0.000	0.000
28	A	106	GLN	0	0.001	0.000	16.801	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	107	GLU	-1	-0.821	-0.890	16.847	0.277	0.277	0.000	0.000	0.000	0.000
30	A	108	ASN	0	-0.019	-0.028	12.603	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	109	LEU	0	0.008	0.005	17.024	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	110	ALA	0	-0.029	-0.005	20.259	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	111	LEU	0	-0.008	-0.004	17.472	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	112	ILE	0	-0.022	-0.010	17.100	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	113	ARG	1	0.837	0.907	21.007	-0.214	-0.214	0.000	0.000	0.000	0.000
36	A	114	GLY	0	0.048	0.031	23.987	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	115	VAL	0	-0.034	-0.013	20.745	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	116	ARG	1	0.782	0.860	24.106	-0.150	-0.150	0.000	0.000	0.000	0.000
39	A	117	ASP	-1	-0.743	-0.807	26.381	0.132	0.132	0.000	0.000	0.000	0.000
40	A	118	THR	0	-0.019	-0.018	26.838	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	119	LEU	0	-0.015	-0.006	24.687	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	120	GLN	0	0.038	0.026	28.888	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	121	GLN	0	-0.057	-0.035	31.905	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	122	HIS	0	-0.053	-0.026	31.110	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	123	GLY	0	-0.007	0.004	33.625	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	124	SER	0	-0.061	-0.036	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	125	GLN	0	0.026	0.006	30.497	0.015	0.015	0.000	0.000	0.000	0.000
48	A	126	LEU	0	-0.018	-0.006	23.195	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	127	VAL	0	-0.022	-0.014	26.008	0.001	0.001	0.000	0.000	0.000	0.000
50	A	128	LEU	0	-0.015	-0.004	19.390	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	129	ALA	0	0.028	0.008	20.999	0.001	0.001	0.000	0.000	0.000	0.000
52	A	130	ILE	0	0.002	-0.002	18.297	0.015	0.015	0.000	0.000	0.000	0.000
53	A	131	VAL	0	-0.009	0.004	15.759	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	132	PRO	0	-0.014	-0.003	16.029	0.063	0.063	0.000	0.000	0.000	0.000
55	A	133	ALA	0	0.013	-0.005	12.549	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	134	LYS	1	0.781	0.885	12.554	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	135	ALA	0	-0.029	-0.033	12.180	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	136	ARG	1	0.719	0.821	14.186	-0.434	-0.434	0.000	0.000	0.000	0.000
59	A	137	VAL	0	0.037	0.013	17.175	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	138	TYR	0	0.017	0.012	17.422	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	139	THR	0	0.062	0.031	18.324	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	140	GLU	-1	-0.817	-0.891	19.362	0.090	0.090	0.000	0.000	0.000	0.000
63	A	141	TYR	0	-0.032	-0.018	18.491	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	142	LEU	0	0.005	0.028	14.847	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	143	GLY	0	0.049	0.031	15.966	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	144	LYS	1	0.920	0.956	17.495	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	145	GLU	-1	-0.904	-0.949	11.905	0.138	0.138	0.000	0.000	0.000	0.000
68	A	146	ARG	1	0.856	0.906	14.957	-0.216	-0.216	0.000	0.000	0.000	0.000
69	A	147	PRO	0	0.002	0.010	12.356	0.044	0.044	0.000	0.000	0.000	0.000
70	A	148	ALA	0	0.010	0.016	12.577	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	149	SER	0	0.048	0.010	14.457	0.056	0.056	0.000	0.000	0.000	0.000
72	A	150	LEU	0	-0.053	-0.012	12.257	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	151	HIS	0	0.016	-0.013	10.075	-0.200	-0.200	0.000	0.000	0.000	0.000
74	A	152	ASP	-1	-0.900	-0.927	15.004	0.363	0.363	0.000	0.000	0.000	0.000
75	A	153	ASP	-1	-0.819	-0.900	18.563	0.261	0.261	0.000	0.000	0.000	0.000
76	A	154	LEU	0	-0.019	0.009	13.615	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	155	TYR	0	-0.011	-0.042	17.891	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	156	ASN	0	-0.042	-0.028	19.164	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	157	GLN	0	-0.014	-0.017	20.649	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	158	PHE	0	-0.005	0.001	16.750	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	159	HIS	0	0.052	0.027	20.556	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	160	ALA	0	-0.041	-0.011	23.726	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	161	GLN	0	0.004	-0.018	22.351	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	162	ALA	0	0.007	0.009	22.760	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	163	ARG	1	0.891	0.933	24.486	-0.206	-0.206	0.000	0.000	0.000	0.000
86	A	164	GLN	0	-0.013	0.010	27.106	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	165	ALA	0	-0.010	0.000	25.448	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	166	ASN	0	-0.019	-0.007	27.456	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	167	VAL	0	0.008	0.014	23.833	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	168	PHE	0	0.016	0.013	27.164	0.004	0.004	0.000	0.000	0.000	0.000
91	A	169	ALA	0	0.038	0.009	23.995	0.003	0.003	0.000	0.000	0.000	0.000
92	A	170	PRO	0	-0.006	0.001	25.720	0.000	0.000	0.000	0.000	0.000	0.000
93	A	171	ASP	-1	-0.833	-0.886	25.005	0.195	0.195	0.000	0.000	0.000	0.000
94	A	172	LEU	0	0.004	-0.006	20.851	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	173	HCS	0	-0.064	-0.037	21.113	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	174	ALA	0	0.030	0.025	22.866	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	175	PRO	0	-0.002	0.002	25.927	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	176	MET	0	-0.018	-0.011	19.503	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.849	-0.929	22.896	0.152	0.152	0.000	0.000	0.000	0.000
100	A	178	GLN	0	-0.039	-0.011	24.848	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	179	ALA	0	-0.017	-0.018	26.044	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	180	LYS	1	0.807	0.894	22.123	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	181	ALA	0	-0.023	-0.004	25.947	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	182	ARG	1	0.811	0.892	28.417	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	183	GLY	0	0.006	0.008	26.853	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	184	GLN	0	-0.074	-0.047	19.959	0.007	0.007	0.000	0.000	0.000	0.000
107	A	185	VAL	0	0.029	0.042	20.951	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	186	PHE	0	0.012	-0.011	14.479	0.005	0.005	0.000	0.000	0.000	0.000
109	A	187	LEU	0	-0.016	0.012	15.610	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	188	ARG	1	0.817	0.905	15.941	0.169	0.169	0.000	0.000	0.000	0.000
111	A	189	THR	0	-0.060	-0.075	14.392	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	190	ASP	-1	-0.732	-0.826	11.674	-0.369	-0.369	0.000	0.000	0.000	0.000
113	A	191	THR	0	-0.016	-0.028	7.554	0.129	0.129	0.000	0.000	0.000	0.000
114	A	192	HIS	1	0.788	0.898	10.355	0.258	0.258	0.000	0.000	0.000	0.000
115	A	193	TRP	0	0.005	0.002	13.808	0.002	0.002	0.000	0.000	0.000	0.000
116	A	194	THR	0	-0.008	-0.030	17.459	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	195	PRO	0	0.007	-0.010	20.227	0.016	0.016	0.000	0.000	0.000	0.000
118	A	196	MET	0	-0.069	-0.002	22.982	0.010	0.010	0.000	0.000	0.000	0.000
119	A	197	GLY	0	0.088	0.023	21.465	0.010	0.010	0.000	0.000	0.000	0.000
120	A	198	ALA	0	0.005	0.009	20.610	0.016	0.016	0.000	0.000	0.000	0.000
121	A	199	GLU	-1	-0.797	-0.872	22.131	0.016	0.016	0.000	0.000	0.000	0.000
122	A	200	VAL	0	0.002	0.004	25.109	0.004	0.004	0.000	0.000	0.000	0.000
123	A	201	ALA	0	0.019	0.013	22.102	0.008	0.008	0.000	0.000	0.000	0.000
124	A	202	ALA	0	0.010	-0.006	24.131	0.006	0.006	0.000	0.000	0.000	0.000
125	A	203	GLN	0	-0.024	-0.016	26.155	0.004	0.004	0.000	0.000	0.000	0.000
126	A	204	ALA	0	0.020	0.016	26.600	0.000	0.000	0.000	0.000	0.000	0.000
127	A	205	LEU	0	-0.026	-0.014	23.226	0.005	0.005	0.000	0.000	0.000	0.000
128	A	206	ALA	0	0.032	0.013	27.833	0.000	0.000	0.000	0.000	0.000	0.000
129	A	207	GLU	-1	-0.834	-0.873	31.046	0.078	0.078	0.000	0.000	0.000	0.000
130	A	208	ALA	0	-0.004	-0.010	30.061	0.000	0.000	0.000	0.000	0.000	0.000
131	A	209	VAL	0	0.011	-0.001	30.167	0.001	0.001	0.000	0.000	0.000	0.000
132	A	210	SER	0	0.003	0.002	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	211	ARG	1	0.753	0.846	32.726	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	212	GLN	0	-0.075	-0.045	33.802	0.005	0.005	0.000	0.000	0.000	0.000
135	A	213	SER	0	-0.024	-0.006	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	214	LEU	0	-0.041	-0.015	31.848	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	215	LEU	0	0.000	0.001	32.762	0.000	0.000	0.000	0.000	0.000	0.000
138	A	216	ASN	0	-0.062	-0.031	36.789	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	217	GLY	0	0.074	0.036	39.503	0.000	0.000	0.000	0.000	0.000	0.000
140	A	218	ASP	-1	-0.927	-0.956	41.320	0.020	0.020	0.000	0.000	0.000	0.000
141	A	219	PRO	0	-0.021	-0.018	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	220	GLN	0	0.066	0.052	36.438	0.000	0.000	0.000	0.000	0.000	0.000
143	A	221	ALA	0	-0.023	-0.011	37.710	0.002	0.002	0.000	0.000	0.000	0.000
144	A	222	PHE	0	0.005	-0.009	33.390	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	223	ILE	0	0.009	0.006	35.072	0.002	0.002	0.000	0.000	0.000	0.000
146	A	224	THR	0	-0.055	-0.036	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	225	GLU	-1	-0.819	-0.866	32.091	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	226	ALA	0	-0.017	-0.027	30.474	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	227	GLY	0	0.017	0.009	30.245	0.001	0.001	0.000	0.000	0.000	0.000
150	A	228	ASN	0	-0.024	-0.021	30.290	0.005	0.005	0.000	0.000	0.000	0.000
151	A	229	THR	0	-0.004	-0.001	26.192	0.001	0.001	0.000	0.000	0.000	0.000
152	A	230	ALA	0	-0.014	0.003	25.190	0.001	0.001	0.000	0.000	0.000	0.000
153	A	231	PRO	0	0.035	0.012	23.231	0.000	0.000	0.000	0.000	0.000	0.000
154	A	232	TYR	0	-0.047	-0.041	13.797	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	233	LYS	1	0.855	0.913	13.677	0.598	0.598	0.000	0.000	0.000	0.000
156	A	234	GLY	0	0.035	0.019	13.610	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	235	ASP	-1	-0.754	-0.848	8.562	-0.480	-0.480	0.000	0.000	0.000	0.000
158	A	236	LEU	0	0.018	0.013	6.849	-0.219	-0.219	0.000	0.000	0.000	0.000
159	A	237	THR	0	-0.022	-0.030	9.016	-0.158	-0.158	0.000	0.000	0.000	0.000
160	A	238	ASN	0	-0.077	-0.033	8.895	0.135	0.135	0.000	0.000	0.000	0.000
161	A	239	PHE	0	-0.010	0.009	2.601	-0.828	-0.130	0.293	-0.252	-0.740	-0.001
162	A	240	LEU	0	-0.030	-0.009	7.819	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	241	PRO	0	-0.009	-0.010	11.356	0.000	0.000	0.000	0.000	0.000	0.000
164	A	242	DLE	0	0.030	0.016	13.714	0.025	0.025	0.000	0.000	0.000	0.000
165	A	243	ASP	-1	-0.900	-0.936	15.308	-0.555	-0.555	0.000	0.000	0.000	0.000
166	A	244	PRO	0	0.023	-0.015	17.348	0.019	0.019	0.000	0.000	0.000	0.000
167	A	245	LEU	0	-0.037	-0.007	19.148	0.035	0.035	0.000	0.000	0.000	0.000
168	A	246	PHE	0	0.021	0.024	18.949	0.040	0.040	0.000	0.000	0.000	0.000
169	A	247	SER	0	0.005	-0.006	18.901	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	248	ASN	0	-0.028	-0.021	19.953	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	249	LEU	0	-0.030	-0.017	19.575	0.031	0.031	0.000	0.000	0.000	0.000
172	A	250	LEU	0	-0.030	0.002	15.393	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	251	PRO	0	-0.033	-0.009	15.381	0.044	0.044	0.000	0.000	0.000	0.000
174	A	252	ALA	0	0.035	0.006	18.622	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	253	PRO	0	0.014	0.002	19.081	0.002	0.002	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.705	-0.804	17.433	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	255	ASN	0	-0.017	-0.025	20.275	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	256	LEU	0	-0.003	0.006	19.533	0.012	0.012	0.000	0.000	0.000	0.000
179	A	257	GLN	0	0.012	0.004	22.919	0.001	0.001	0.000	0.000	0.000	0.000
180	A	258	LYS	1	0.964	0.984	25.146	0.082	0.082	0.000	0.000	0.000	0.000
181	A	259	ARG	1	0.836	0.894	25.854	0.021	0.021	0.000	0.000	0.000	0.000
182	A	260	THR	0	-0.026	-0.014	26.308	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	261	THR	0	-0.025	0.006	28.632	0.001	0.001	0.000	0.000	0.000	0.000
184	A	262	ARG	1	0.834	0.912	30.604	0.018	0.018	0.000	0.000	0.000	0.000
185	A	263	PRO	0	0.061	0.025	33.603	0.004	0.004	0.000	0.000	0.000	0.000
186	A	264	VAL	0	-0.045	-0.031	36.441	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	265	ASP	-1	-0.996	-0.989	39.721	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	279	GLN	0	-0.060	-0.046	33.924	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	280	ILE	0	0.017	0.017	31.062	0.001	0.001	0.000	0.000	0.000	0.000
190	A	281	PRO	0	0.017	0.020	33.435	0.004	0.004	0.000	0.000	0.000	0.000
191	A	282	VAL	0	0.017	-0.001	28.418	0.007	0.007	0.000	0.000	0.000	0.000
192	A	283	ALA	0	0.010	0.009	26.183	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	284	LEU	0	-0.024	-0.001	21.142	0.010	0.010	0.000	0.000	0.000	0.000
194	A	285	VAL	0	0.013	0.004	18.680	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	286	GLY	0	0.032	0.013	16.551	0.019	0.019	0.000	0.000	0.000	0.000
196	A	287	THR	0	-0.007	-0.031	11.219	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	288	SER	0	0.040	0.001	10.705	0.005	0.005	0.000	0.000	0.000	0.000
198	A	289	TYR	0	-0.064	-0.040	10.722	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	290	SER	0	0.038	-0.027	15.210	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	291	ALA	0	-0.027	-0.003	15.474	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	292	ASN	0	0.002	0.010	14.535	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	293	PRO	0	0.020	-0.005	17.335	0.016	0.016	0.000	0.000	0.000	0.000
203	A	294	HIS	0	-0.004	0.009	17.527	0.029	0.029	0.000	0.000	0.000	0.000
204	A	295	TRP	0	-0.021	-0.020	14.358	0.005	0.005	0.000	0.000	0.000	0.000
205	A	296	ASN	0	-0.022	-0.023	20.495	0.013	0.013	0.000	0.000	0.000	0.000
206	A	297	PHE	0	0.049	0.023	20.171	0.008	0.008	0.000	0.000	0.000	0.000
207	A	298	LEU	0	0.025	0.017	22.599	0.007	0.007	0.000	0.000	0.000	0.000
208	A	299	GLY	0	0.076	0.040	24.485	0.003	0.003	0.000	0.000	0.000	0.000
209	A	300	ALA	0	-0.035	-0.008	25.638	0.002	0.002	0.000	0.000	0.000	0.000
210	A	301	LEU	0	-0.006	-0.010	23.713	0.005	0.005	0.000	0.000	0.000	0.000
211	A	302	GLN	0	-0.018	-0.012	27.755	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	303	GLN	0	0.000	0.002	30.499	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	304	ALA	0	-0.056	-0.028	30.091	0.001	0.001	0.000	0.000	0.000	0.000
214	A	305	LEU	0	-0.013	-0.018	28.822	0.004	0.004	0.000	0.000	0.000	0.000
215	A	306	ARG	1	0.814	0.922	32.841	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	307	SER	0	0.036	0.002	33.141	0.000	0.000	0.000	0.000	0.000	0.000
217	A	308	ASP	-1	-0.836	-0.907	31.571	0.003	0.003	0.000	0.000	0.000	0.000
218	A	309	VAL	0	-0.050	-0.028	26.579	0.007	0.007	0.000	0.000	0.000	0.000
219	A	310	ALA	0	0.034	0.038	27.673	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	311	ASN	0	-0.021	-0.048	20.714	0.021	0.021	0.000	0.000	0.000	0.000
221	A	312	TYR	0	0.016	0.004	21.819	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	313	ALA	0	-0.027	0.005	17.102	0.014	0.014	0.000	0.000	0.000	0.000
223	A	314	GLU	-1	-0.841	-0.907	15.212	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	315	ASP	-1	-0.830	-0.913	10.554	-0.218	-0.218	0.000	0.000	0.000	0.000
225	A	316	GLY	0	-0.028	-0.006	8.142	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	317	HIS	1	0.813	0.894	8.911	0.061	0.061	0.000	0.000	0.000	0.000
227	A	318	GLY	0	0.086	0.057	9.317	0.079	0.079	0.000	0.000	0.000	0.000
228	A	319	PRO	0	0.011	0.002	10.066	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	320	LEU	0	0.009	0.019	13.255	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	321	LEU	0	0.013	0.010	11.910	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	322	PRO	0	-0.013	-0.003	14.036	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	323	MET	0	0.025	0.034	17.260	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	324	LEU	0	-0.025	-0.010	17.232	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	325	LYS	1	0.879	0.910	18.540	0.006	0.006	0.000	0.000	0.000	0.000
235	A	326	TYR	0	0.017	0.008	20.982	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	327	LEU	0	0.016	0.018	23.036	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	328	GLN	0	-0.001	0.005	23.142	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	329	SER	0	-0.075	-0.046	25.110	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	330	ASP	-1	-0.804	-0.915	26.833	0.025	0.025	0.000	0.000	0.000	0.000
240	A	331	ALA	0	-0.021	-0.007	28.158	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	332	PHE	0	-0.022	0.006	27.642	0.003	0.003	0.000	0.000	0.000	0.000
242	A	333	LYS	1	0.830	0.892	28.885	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	334	ASN	0	-0.094	-0.048	32.351	0.001	0.001	0.000	0.000	0.000	0.000
244	A	335	DAL	0	0.001	0.007	33.902	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	336	ALA	0	0.026	0.039	31.522	0.000	0.000	0.000	0.000	0.000	0.000
246	A	337	PRO	0	-0.038	0.005	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	338	GLN	0	0.044	0.023	32.377	0.008	0.008	0.000	0.000	0.000	0.000
248	A	339	VAL	0	-0.008	0.002	28.780	0.007	0.007	0.000	0.000	0.000	0.000
249	A	340	VAL	0	0.007	0.002	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	341	VAL	0	0.016	0.011	22.766	0.013	0.013	0.000	0.000	0.000	0.000
251	A	342	TRP	0	0.004	-0.031	17.084	0.000	0.000	0.000	0.000	0.000	0.000
252	A	343	GLU	-1	-0.755	-0.824	14.726	0.182	0.182	0.000	0.000	0.000	0.000
253	A	344	PHE	0	0.015	-0.016	13.739	0.010	0.010	0.000	0.000	0.000	0.000
254	A	345	PRO	0	0.004	0.002	11.823	0.017	0.017	0.000	0.000	0.000	0.000
255	A	346	GLU	-1	-0.693	-0.829	12.813	0.575	0.575	0.000	0.000	0.000	0.000
256	A	347	ARG	1	0.840	0.900	7.087	-0.692	-0.692	0.000	0.000	0.000	0.000
257	A	348	TYR	0	-0.048	-0.064	6.188	0.097	0.097	0.000	0.000	0.000	0.000
258	A	349	LEU	0	0.004	0.026	10.317	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	350	PRO	0	0.001	0.015	11.007	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	351	MET	0	-0.041	-0.007	4.545	0.187	0.268	-0.001	-0.003	-0.076	0.000
261	A	352	LYS	1	0.876	0.938	9.179	-0.738	-0.738	0.000	0.000	0.000	0.000
262	A	353	ASN	0	0.031	0.014	9.094	0.015	0.015	0.000	0.000	0.000	0.000
263	A	354	ASP	-1	-0.877	-0.937	11.329	0.238	0.238	0.000	0.000	0.000	0.000
264	A	355	LEU	0	0.036	0.003	13.004	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	356	SER	0	-0.027	-0.024	15.266	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	357	SER	0	-0.010	0.004	17.460	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	358	PHE	0	-0.044	-0.022	17.003	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	359	ASP	-1	-0.781	-0.875	21.663	0.091	0.091	0.000	0.000	0.000	0.000
269	A	360	PRO	0	0.034	0.003	23.976	0.011	0.011	0.000	0.000	0.000	0.000
270	A	361	GLN	0	-0.055	-0.040	24.928	0.009	0.009	0.000	0.000	0.000	0.000
271	A	362	TRP	0	-0.012	0.004	21.772	0.006	0.006	0.000	0.000	0.000	0.000
272	A	363	ILE	0	0.020	0.008	20.217	0.010	0.010	0.000	0.000	0.000	0.000
273	A	364	ALA	0	-0.011	-0.008	23.538	0.014	0.014	0.000	0.000	0.000	0.000
274	A	365	GLN	0	-0.014	-0.018	26.468	0.002	0.002	0.000	0.000	0.000	0.000
275	A	366	LEU	0	-0.013	0.005	22.088	0.004	0.004	0.000	0.000	0.000	0.000
276	A	367	LYS	1	0.831	0.891	21.270	-0.265	-0.265	0.000	0.000	0.000	0.000
277	A	368	ASN	0	-0.041	-0.011	25.105	0.015	0.015	0.000	0.000	0.000	0.000
278	A	369	SER	0	-0.016	-0.009	28.263	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	370	ARG	1	0.753	0.846	29.780	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:PRO)