FMO DATABASE

FMODB ID: V51N1

Calculation Name: 3CXR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CXR

Chain ID: A

ChEMBL ID:

UniProt ID: A4VVQ2

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3265398.515217
FMO2-HF: Nuclear repulsion	3165245.157952
FMO2-HF: Total energy	-100153.357265
FMO2-MP2: Total energy	-100442.204195

3D Structure Molmil

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:GLN)

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

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.
-0.694	1.559	0.089	-1.077	-1.265	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.028

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	SER	0	0.050	0.024	3.086	-0.756	1.497	0.089	-1.077	-1.265	-0.002
4	A	7	LEU	0	0.028	-0.001	5.529	-0.198	-0.198	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.883	-0.941	8.552	0.383	0.383	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.025	-0.018	5.924	0.150	0.150	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.009	-0.017	10.399	0.015	0.015	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.050	-0.012	13.162	0.000	0.000	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.015	-0.008	15.086	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.968	0.979	16.515	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.068	-0.030	17.505	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.926	0.987	14.749	0.021	0.021	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.003	0.009	20.914	0.018	0.018	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.023	-0.017	24.182	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.025	0.028	25.806	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.037	-0.022	28.202	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.093	0.039	30.645	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.041	0.015	34.102	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.053	-0.011	32.886	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.019	-0.008	34.863	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.043	-0.041	37.156	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.010	-0.003	36.594	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.030	0.005	31.772	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.084	0.043	31.734	0.006	0.006	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.008	0.018	31.308	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.015	0.009	30.335	0.005	0.005	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.006	-0.006	26.262	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.056	0.028	26.546	0.006	0.006	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.018	-0.028	27.254	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.021	-0.015	23.738	0.010	0.010	0.000	0.000	0.000	0.000
31	A	34	TYR	0	0.000	-0.031	22.731	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.034	0.030	22.631	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.797	0.910	23.230	-0.153	-0.153	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.004	0.012	18.694	0.027	0.027	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.022	-0.016	18.595	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.017	0.004	20.699	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.009	-0.007	22.701	0.007	0.007	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.023	-0.014	25.951	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.040	0.022	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.056	-0.024	31.008	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	ASN	0	0.064	0.025	33.763	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.842	-0.917	37.138	0.060	0.060	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.003	0.001	40.232	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.013	0.017	43.758	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.055	0.004	43.184	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.888	-0.932	44.714	0.040	0.040	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.084	-0.049	42.035	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.035	0.020	39.482	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.838	-0.919	40.320	0.045	0.045	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.888	0.948	40.880	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.030	0.009	37.960	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.034	0.002	36.838	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.028	-0.005	37.469	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.008	-0.001	36.855	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.002	-0.037	31.225	0.009	0.009	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.980	1.000	33.411	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.046	-0.018	35.097	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.020	0.000	31.276	0.007	0.007	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.025	-0.021	30.634	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.060	-0.022	28.589	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.027	-0.021	30.589	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.018	0.004	31.402	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	HIS	0	0.012	0.008	30.579	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.023	-0.002	34.231	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.026	-0.017	34.334	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.003	-0.003	38.863	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.031	-0.019	39.530	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.855	-0.906	41.134	0.037	0.037	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.008	-0.024	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.058	-0.047	39.869	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.874	-0.928	42.481	0.017	0.017	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.831	-0.918	39.950	0.012	0.012	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.905	-0.943	40.698	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.009	0.008	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.029	-0.028	36.171	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.038	-0.016	36.317	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.014	-0.008	37.671	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	MET	0	0.006	0.006	34.797	0.001	0.001	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.001	0.000	32.102	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.014	0.015	33.802	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.059	-0.029	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.015	-0.013	30.831	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.889	-0.933	30.181	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.114	-0.052	31.821	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.887	-0.946	34.248	0.011	0.011	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.069	-0.024	28.693	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.007	-0.016	27.709	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.034	-0.021	25.111	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.024	0.009	25.482	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.786	-0.860	20.857	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.031	-0.019	20.068	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.009	0.022	23.843	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.019	-0.007	26.195	0.007	0.007	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.008	-0.024	28.517	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.034	-0.042	31.900	0.011	0.011	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.047	-0.007	33.497	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.054	0.018	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.120	-0.048	39.617	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.018	0.009	42.635	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.893	0.942	44.545	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.948	0.964	44.400	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.030	0.021	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.036	0.025	52.336	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.019	0.005	51.750	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.006	-0.011	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.925	-0.958	56.804	0.037	0.037	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.085	-0.013	49.126	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.034	0.018	55.221	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.052	0.004	53.988	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.007	-0.008	52.710	0.001	0.001	0.000	0.000	0.000	0.000
111	A	114	GLN	0	0.044	0.019	51.729	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.035	0.007	47.449	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.971	0.965	47.921	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.027	0.034	47.258	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.023	-0.013	44.124	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.022	-0.009	43.327	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.861	-0.927	42.446	0.032	0.032	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.001	-0.006	41.090	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.821	-0.924	39.138	0.058	0.058	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.085	-0.040	37.478	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.042	-0.035	38.029	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.052	0.033	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.024	-0.001	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.022	0.003	33.986	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.030	0.030	35.295	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.007	-0.005	32.489	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.018	-0.027	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.839	0.913	31.188	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.005	0.005	33.250	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.005	-0.003	28.438	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.005	0.012	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.007	-0.001	27.547	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.043	-0.060	27.897	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	137	MET	0	-0.010	0.024	23.859	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.009	-0.001	23.205	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.886	0.937	23.849	0.031	0.031	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.842	0.920	20.013	0.047	0.047	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.002	0.008	19.727	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.108	-0.063	15.325	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.031	0.021	19.371	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.800	0.933	16.184	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.029	0.005	22.100	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.004	-0.008	22.425	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.028	-0.003	26.309	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	148	ILE	0	0.024	0.020	29.271	0.009	0.009	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.035	-0.009	31.078	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.033	-0.005	33.416	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.061	0.042	34.888	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	MET	0	-0.040	-0.015	36.330	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.022	-0.020	34.717	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.837	-0.835	33.385	0.091	0.091	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.023	-0.001	37.306	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.015	0.007	40.528	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.930	0.952	43.968	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.818	-0.904	46.474	0.057	0.057	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.103	-0.062	49.027	0.003	0.003	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.007	0.005	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.054	0.022	45.592	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.042	0.020	45.923	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.028	0.012	38.737	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.014	-0.001	41.422	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.011	0.001	41.093	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.031	0.020	40.785	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.920	0.954	35.545	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.011	0.026	36.288	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.010	-0.010	36.940	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.031	0.023	33.153	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.881	0.945	32.104	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.022	-0.023	31.955	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.027	0.019	32.928	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.010	-0.024	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.909	0.955	28.469	-0.087	-0.087	0.000	0.000	0.000	0.000
173	A	176	ASN	0	-0.045	-0.015	29.201	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.099	0.053	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.030	-0.001	25.099	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.087	-0.064	25.446	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.949	-0.959	27.830	0.013	0.013	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.011	-0.006	26.181	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.011	0.014	22.691	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.951	-0.978	21.485	0.019	0.019	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.083	-0.032	21.984	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.044	-0.029	16.066	0.016	0.016	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.020	0.022	19.963	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.030	0.028	17.567	0.007	0.007	0.000	0.000	0.000	0.000
185	A	188	CYS	0	-0.046	0.005	21.335	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.007	-0.019	20.891	0.009	0.009	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.028	0.003	24.996	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.021	0.025	25.157	0.012	0.012	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.007	-0.009	28.054	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.019	-0.006	30.947	0.007	0.007	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.052	0.011	32.129	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.065	-0.030	34.265	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	196	ILE	0	0.017	0.015	32.335	0.004	0.004	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.017	-0.014	36.319	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.003	0.010	37.827	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	PRO	0	0.024	-0.015	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.017	0.007	42.836	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.016	0.015	41.648	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.003	0.004	44.396	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.059	0.022	45.349	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.054	-0.019	45.722	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.911	0.952	40.786	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.892	-0.915	46.075	0.070	0.070	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.005	-0.010	46.862	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.016	-0.016	50.085	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.834	0.913	52.257	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.912	-0.968	54.926	0.061	0.061	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.028	0.028	57.043	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.078	-0.033	52.188	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.877	0.922	43.199	-0.094	-0.094	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.083	0.049	48.422	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.050	0.016	48.639	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.002	-0.003	43.890	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.737	-0.848	43.500	0.102	0.102	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.019	-0.019	43.981	0.003	0.003	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.022	-0.006	44.570	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.016	-0.006	39.676	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.004	0.013	39.913	0.005	0.005	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.009	0.002	39.934	0.005	0.005	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.919	0.951	39.773	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.008	-0.005	34.776	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.020	0.019	33.132	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.014	-0.013	31.835	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.053	-0.018	33.656	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.769	0.868	29.873	-0.177	-0.177	0.000	0.000	0.000	0.000
226	A	229	TRP	0	-0.024	-0.034	36.348	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.032	0.014	33.204	0.008	0.008	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.899	-0.966	32.089	0.122	0.122	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.016	-0.007	31.408	0.005	0.005	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.856	-0.951	28.466	0.154	0.154	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.813	-0.877	26.915	0.196	0.196	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.034	-0.031	26.491	0.007	0.007	0.000	0.000	0.000	0.000
233	A	236	MET	0	-0.034	0.013	24.603	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.031	0.021	21.005	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.008	-0.013	20.543	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.055	0.018	21.771	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.014	0.019	17.939	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.016	-0.010	14.977	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.017	-0.002	17.422	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.018	0.027	19.751	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.057	-0.022	14.855	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.810	-0.934	10.919	-0.130	-0.130	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.056	-0.019	11.409	0.013	0.013	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.050	-0.040	12.425	0.049	0.049	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.032	0.004	11.968	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	PHE	0	-0.032	-0.010	14.289	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.060	-0.014	16.055	0.007	0.007	0.000	0.000	0.000	0.000
248	A	251	ASN	0	0.062	0.022	18.831	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.038	0.029	21.855	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.036	-0.017	23.212	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.043	-0.022	25.232	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	255	LEU	0	0.001	0.006	21.852	0.006	0.006	0.000	0.000	0.000	0.000
253	A	256	TYR	0	-0.081	-0.109	25.669	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.015	-0.005	25.981	0.013	0.013	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.752	-0.904	28.490	0.136	0.136	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.018	-0.007	29.987	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.039	0.002	31.087	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.042	-0.026	31.902	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.026	-0.014	32.207	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.033	-0.002	31.350	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.062	-0.022	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.003	0.000	36.620	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.009	0.005	39.797	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.907	0.957	40.948	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.004	0.003	42.913	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	269	PRO	0	-0.001	0.004	46.370	0.002	0.002	0.000	0.000	0.000	0.000

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