FMO DATABASE

FMODB ID: MV3YZ

Calculation Name: 3OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OTC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NWX6

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3510572.910862
FMO2-HF: Nuclear repulsion	3401008.215888
FMO2-HF: Total energy	-109564.694974
FMO2-MP2: Total energy	-109882.000397

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-36.365	-26.644	9.625	-9.068	-10.279	-0.003

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.007

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	6	PHE	0	0.051	0.009	2.382	-9.149	-4.259	1.190	-2.823	-3.257	0.022
4	A	7	GLU	-1	-0.845	-0.918	2.099	-25.865	-21.295	8.367	-6.247	-6.690	-0.026
5	A	8	TYR	0	-0.011	0.011	3.543	-2.035	-1.774	0.068	0.002	-0.332	0.001
6	A	9	VAL	0	-0.011	-0.010	6.590	-0.757	-0.757	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.900	0.943	5.648	0.459	0.459	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.934	-0.960	9.116	0.999	0.999	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.076	-0.034	11.248	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-1.003	-0.983	11.309	0.100	0.100	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.014	0.009	14.934	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.826	-0.893	18.462	0.049	0.049	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.755	-0.853	20.249	0.067	0.067	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.051	-0.050	22.822	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.065	-0.017	24.907	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.035	0.011	28.619	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.036	0.009	30.747	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	21	HIS	0	0.021	0.011	32.129	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.034	0.012	34.238	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.023	0.002	34.701	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.006	0.013	30.358	0.007	0.007	0.000	0.000	0.000	0.000
22	A	25	VAL	0	0.006	-0.004	33.755	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.007	0.008	30.968	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.764	0.864	33.616	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.014	-0.006	32.282	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.763	-0.862	35.868	0.021	0.021	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.046	0.029	36.615	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.941	0.962	33.185	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.059	-0.041	37.363	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.074	0.026	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.025	0.015	42.435	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.937	0.958	41.247	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.023	-0.003	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.048	0.025	43.776	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.911	-0.947	47.022	0.010	0.010	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.880	0.929	45.168	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	HIS	0	-0.022	0.010	42.505	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.062	-0.028	47.828	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.008	-0.003	44.876	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.002	0.003	50.912	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.940	0.989	49.893	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.008	-0.016	55.056	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.032	-0.033	52.400	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.734	-0.834	50.018	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.016	-0.010	50.306	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.859	0.922	49.138	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.018	0.007	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.013	0.003	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	GLN	0	-0.012	-0.016	45.935	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.022	0.039	41.175	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.016	0.008	40.214	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.001	-0.001	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.963	1.019	41.064	0.043	0.043	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.067	-0.020	37.265	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.020	0.001	37.144	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.042	-0.041	38.040	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.001	-0.006	34.814	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.046	-0.022	32.652	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.073	-0.044	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.913	-0.930	35.969	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.947	-0.957	31.192	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.063	-0.019	28.461	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.849	-0.921	28.857	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.830	-0.918	32.139	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.010	0.028	33.065	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.020	-0.011	36.206	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.023	-0.006	39.766	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.014	0.006	39.317	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.029	-0.030	41.045	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.060	0.033	42.055	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.070	-0.046	43.486	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.027	0.003	44.679	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.886	-0.945	42.060	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.812	-0.890	39.979	0.012	0.012	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.016	-0.018	38.593	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.041	-0.002	37.813	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.005	0.001	34.869	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.011	-0.003	35.729	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.030	0.013	30.917	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.852	0.924	34.852	0.049	0.049	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.871	0.930	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.868	0.934	34.564	0.029	0.029	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.039	-0.035	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.003	-0.037	26.699	0.010	0.010	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.018	-0.001	26.787	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.103	0.033	21.211	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.921	0.964	21.020	0.103	0.103	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.780	0.887	23.995	0.015	0.015	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.873	0.938	17.488	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.051	0.012	23.697	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.018	-0.040	21.225	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.850	0.949	19.109	0.095	0.095	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.030	0.017	23.550	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.006	0.002	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.003	-0.013	22.812	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	HIS	0	0.001	0.030	22.928	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.015	0.015	26.783	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.011	-0.003	28.551	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.040	-0.032	26.738	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.054	0.045	28.866	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	PHE	0	0.031	0.023	30.945	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.001	-0.007	31.414	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.039	-0.029	30.339	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.028	-0.031	32.830	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.030	-0.011	35.978	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.033	-0.021	35.473	0.002	0.002	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.048	-0.013	36.143	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	TYR	0	0.007	-0.012	37.977	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.001	0.000	41.062	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.953	0.952	42.901	0.039	0.039	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.902	-0.936	44.188	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.030	-0.019	44.400	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	PHE	0	-0.070	-0.038	45.536	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.941	-0.959	48.062	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.918	-0.955	50.236	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.079	-0.029	47.455	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.031	0.018	45.905	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.007	0.007	38.935	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.016	-0.023	42.143	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.007	-0.016	37.838	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.032	0.024	34.157	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.016	0.001	35.569	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.000	0.001	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.006	-0.022	32.657	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.907	-0.931	32.035	0.044	0.044	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.045	0.018	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.855	0.927	30.898	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.027	0.000	29.006	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.021	0.002	31.696	0.009	0.009	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.003	-0.006	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.009	-0.001	34.772	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.041	0.017	37.994	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.016	-0.010	39.171	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.128	0.044	42.321	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.016	-0.006	44.328	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.053	0.028	42.156	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.016	0.003	39.837	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.893	0.938	42.783	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.830	-0.917	46.203	0.015	0.015	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.030	-0.016	39.820	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.031	-0.002	42.156	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.019	0.010	45.155	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	TRP	0	-0.016	0.013	41.922	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.757	0.849	42.047	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.052	0.011	46.190	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.045	-0.026	49.367	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.831	-0.910	46.641	0.018	0.018	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.014	0.023	48.883	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	HIS	0	-0.004	0.002	50.365	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.015	-0.018	52.830	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.017	-0.015	49.569	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.062	0.051	53.040	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.035	0.001	54.777	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.012	-0.007	55.412	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.004	-0.038	52.466	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.007	-0.013	56.473	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.028	0.009	59.218	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.028	-0.015	56.384	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	TRP	0	-0.002	-0.021	54.128	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.026	0.044	59.952	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.006	-0.008	63.420	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.054	-0.013	59.196	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.087	-0.042	59.788	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.015	-0.003	63.752	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.005	-0.003	67.084	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.005	0.022	66.406	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.054	-0.018	65.358	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.021	-0.022	62.353	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.055	0.006	57.666	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.018	0.008	59.817	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.034	0.032	60.794	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.026	0.015	61.262	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.016	-0.004	56.953	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.005	-0.003	60.502	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.842	0.924	63.286	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.021	0.007	60.846	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.024	0.011	60.201	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.008	-0.004	61.301	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.055	-0.021	62.882	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.007	-0.028	62.063	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.013	-0.022	60.665	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.018	0.004	62.424	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.785	-0.887	65.741	0.011	0.011	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.888	0.948	59.106	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.028	-0.015	64.437	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.885	-0.929	65.666	0.005	0.005	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.031	0.016	66.408	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.033	-0.006	62.471	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.033	-0.008	67.133	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.037	-0.033	70.137	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.890	-0.939	69.628	0.007	0.007	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.033	-0.026	67.096	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASN	0	-0.057	-0.004	69.910	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.014	0.000	64.541	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.002	-0.009	66.618	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.105	0.044	57.239	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.057	-0.041	61.919	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.042	-0.020	63.020	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.856	-0.917	59.206	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.003	0.009	56.188	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.033	-0.002	55.631	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.033	-0.008	50.275	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	TYR	0	0.039	0.021	51.705	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.839	0.934	53.485	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.829	0.914	52.968	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.101	0.084	49.098	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.033	-0.028	46.292	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.024	-0.003	45.797	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.010	0.007	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.031	0.007	43.533	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	TRP	0	-0.032	-0.020	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	215	GLN	0	0.009	0.002	44.364	0.002	0.002	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.918	0.953	45.290	0.039	0.039	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.067	0.041	47.848	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.962	-0.992	48.871	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.794	-0.856	49.253	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.005	-0.007	52.294	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.009	0.009	50.623	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.013	-0.018	56.121	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.953	0.979	50.560	0.055	0.055	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.853	-0.903	57.135	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.017	0.011	57.704	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.933	0.953	54.938	0.057	0.057	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.008	0.010	57.466	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.057	0.033	60.248	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.021	-0.012	62.969	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.985	-0.991	65.491	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.027	-0.019	68.149	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.917	-0.945	63.889	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.006	0.015	63.662	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.924	0.961	64.792	0.032	0.032	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.846	0.893	60.922	0.041	0.041	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.030	0.024	58.198	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.012	-0.006	59.130	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.016	-0.019	54.076	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.044	0.025	53.234	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.929	0.969	43.517	0.064	0.064	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.015	-0.015	47.681	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.796	0.865	43.603	0.053	0.053	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.008	-0.013	42.387	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.882	0.938	41.897	0.052	0.052	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.040	0.033	40.570	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.013	-0.002	43.539	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.008	-0.010	46.645	0.002	0.002	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.002	0.007	48.173	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	HIS	0	-0.020	-0.003	49.698	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	CYS	0	0.005	0.006	51.990	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.812	-0.900	52.350	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.014	-0.011	47.091	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.002	0.002	50.630	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	GLY	0	-0.008	0.006	52.457	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.874	-0.959	53.689	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.042	-0.021	54.878	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	PHE	0	0.047	0.015	47.726	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.016	-0.017	45.412	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.895	0.958	51.437	0.002	0.002	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.921	-0.952	53.504	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	261	HIS	1	0.837	0.934	48.791	0.015	0.015	0.000	0.000	0.000	0.000
259	A	262	PRO	0	0.050	0.033	48.942	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.864	-0.947	45.944	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.054	-0.026	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.055	-0.039	42.740	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.951	-0.959	43.869	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.912	-0.949	39.260	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)