FMO DATABASE

FMODB ID: LN699

Calculation Name: 2A4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A4A

Chain ID: A

ChEMBL ID:

UniProt ID: Q7RMC9

Base Structure: X-ray

Registration Date: 2023-09-23

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3474494.713904
FMO2-HF: Nuclear repulsion	3374934.278736
FMO2-HF: Total energy	-99560.435168
FMO2-MP2: Total energy	-99853.004782

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-41.099	-37.576	13.626	-7.618	-9.531	-0.021

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.012

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	5	THR	0	0.029	0.017	3.119	-4.523	-1.234	0.146	-1.523	-1.912	0.008
4	A	6	GLU	-1	-0.879	-0.930	1.903	-33.868	-34.438	13.469	-5.810	-7.089	-0.030
5	A	7	LYS	1	0.877	0.932	3.760	-2.872	-2.068	0.011	-0.285	-0.530	0.001
6	A	8	PHE	0	0.004	0.011	5.924	-0.319	-0.319	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.025	0.011	7.376	-0.407	-0.407	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.018	-0.004	7.884	-0.191	-0.191	0.000	0.000	0.000	0.000
9	A	11	TRP	0	0.047	0.009	9.681	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.032	-0.029	11.904	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.021	0.007	12.174	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.013	0.019	12.948	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	15	CYS	0	-0.049	-0.022	15.832	0.026	0.026	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.026	0.003	16.650	0.024	0.024	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.048	-0.040	17.146	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.757	-0.842	19.705	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.038	-0.032	20.532	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.066	-0.042	22.351	0.044	0.044	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.078	0.033	24.599	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.030	-0.022	27.320	0.023	0.023	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.875	-0.904	28.657	-0.275	-0.275	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.785	-0.870	31.393	-0.187	-0.187	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.075	-0.047	34.931	0.018	0.018	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.008	0.014	32.996	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.047	-0.055	33.381	0.019	0.019	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.751	-0.906	33.251	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.904	-0.939	32.077	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.825	-0.888	29.179	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.031	-0.011	28.253	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.839	0.891	28.728	0.123	0.123	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.848	-0.913	23.339	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.008	0.001	23.875	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.040	-0.023	24.005	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.033	0.007	24.346	0.022	0.022	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.867	-0.930	20.324	-0.410	-0.410	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.060	-0.051	19.694	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.034	-0.031	20.904	0.019	0.019	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.863	0.975	18.387	0.335	0.335	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.023	-0.005	15.989	0.009	0.009	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.033	-0.017	16.069	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.008	0.032	13.552	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.035	0.010	16.891	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.028	0.015	19.664	0.014	0.014	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.014	-0.001	20.574	0.037	0.037	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.028	-0.017	23.112	0.021	0.021	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.018	0.018	24.171	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.094	-0.043	26.438	0.019	0.019	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.065	0.027	28.137	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.001	-0.047	30.996	0.016	0.016	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.093	0.011	34.466	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.858	0.960	36.524	0.142	0.142	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.011	-0.014	33.983	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.001	0.012	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.894	0.933	36.087	0.059	0.059	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.018	-0.010	32.322	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.047	0.003	30.592	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.017	0.014	33.760	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.851	-0.895	35.951	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.856	0.920	35.657	0.094	0.094	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.017	0.012	29.802	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.864	0.940	32.102	0.046	0.046	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.057	-0.019	33.640	0.008	0.008	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.855	-0.887	31.862	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.052	-0.025	26.688	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.018	0.026	30.292	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.011	-0.013	28.877	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.035	-0.001	26.459	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.854	0.929	22.751	0.018	0.018	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.080	-0.034	23.605	0.011	0.011	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.891	0.950	26.083	0.010	0.010	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.014	0.006	28.374	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.018	-0.005	28.860	0.011	0.011	0.000	0.000	0.000	0.000
73	A	75	CYS	0	0.006	0.020	30.878	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.034	-0.010	31.230	0.006	0.006	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.029	0.012	33.802	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.026	0.030	37.057	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.006	0.018	30.625	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.009	-0.004	33.862	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.022	-0.029	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.048	0.030	38.744	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.054	-0.036	39.948	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.840	-0.896	42.684	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.019	0.004	45.013	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.025	-0.006	46.375	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.950	-0.968	47.088	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.832	0.907	43.201	0.085	0.085	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.026	0.015	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.004	0.000	43.491	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.042	0.019	45.458	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.881	-0.928	41.998	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.085	-0.069	40.039	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.944	-0.969	41.847	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.879	0.938	42.601	0.068	0.068	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.005	-0.008	38.340	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.051	-0.041	39.046	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.892	-0.933	40.824	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.921	-0.951	39.624	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.000	-0.021	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.041	-0.003	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.836	-0.912	32.306	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.790	-0.869	28.981	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.037	0.025	33.243	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.744	-0.853	29.122	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.043	-0.006	32.786	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.051	-0.003	34.244	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.005	0.014	36.412	0.008	0.008	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.037	0.001	38.894	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.026	-0.013	35.993	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.958	0.992	39.511	0.114	0.114	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.915	0.965	41.920	0.060	0.060	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.059	-0.020	39.728	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.033	-0.013	38.226	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.970	-0.975	42.467	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.062	-0.048	46.077	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.053	0.022	43.298	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.827	-0.906	45.573	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.856	-0.911	47.716	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.013	0.009	44.981	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.015	-0.011	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.831	0.901	44.072	0.038	0.038	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.870	-0.932	45.725	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.028	0.013	40.598	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.021	-0.010	42.054	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.924	0.956	43.474	0.033	0.033	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.023	0.014	41.831	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.012	0.003	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.005	0.019	41.222	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.087	-0.051	43.760	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.064	0.018	39.693	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.850	0.914	37.099	0.013	0.013	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.885	0.947	41.499	0.019	0.019	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.014	0.021	43.127	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.046	-0.020	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.028	0.002	39.550	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.075	-0.039	37.973	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.905	0.966	35.783	0.027	0.027	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.027	-0.009	29.906	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.004	0.008	33.785	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.755	0.852	27.633	0.100	0.100	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.024	0.015	32.306	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.051	-0.032	30.688	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.021	-0.012	31.671	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.745	-0.822	31.396	-0.180	-0.180	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.026	-0.002	27.991	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.007	0.008	30.607	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.862	-0.931	31.218	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.003	0.004	34.432	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.782	0.899	33.137	0.154	0.154	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.004	-0.011	33.420	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.786	-0.893	33.685	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.825	-0.898	34.859	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.060	0.027	37.713	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.011	0.020	31.250	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.009	0.012	34.174	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.865	0.915	35.881	0.053	0.053	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.023	-0.010	36.408	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.035	-0.034	32.700	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.006	0.001	35.532	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.006	0.018	38.404	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.017	0.007	35.555	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.005	0.008	33.703	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.050	-0.044	37.727	0.010	0.010	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.019	0.010	40.665	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.086	-0.055	39.326	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.037	0.027	35.014	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.790	-0.868	33.170	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.012	0.001	25.573	0.005	0.005	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.006	0.014	29.785	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.834	0.907	27.219	0.166	0.166	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.015	-0.010	25.152	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.018	-0.007	26.003	0.013	0.013	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.057	-0.065	28.391	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.038	-0.020	27.044	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.786	0.871	27.685	0.208	0.208	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.024	0.038	30.518	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.013	-0.014	29.476	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.028	0.003	27.993	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.008	-0.006	24.863	0.027	0.027	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.025	0.022	22.816	0.019	0.019	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.038	0.022	22.962	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.033	-0.001	20.269	0.024	0.024	0.000	0.000	0.000	0.000
182	A	184	SER	0	0.061	0.035	22.819	0.019	0.019	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.018	0.006	26.530	0.018	0.018	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.011	0.000	22.696	0.016	0.016	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.933	-0.971	24.611	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.058	-0.024	26.899	0.014	0.014	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.036	0.024	27.926	0.011	0.011	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.010	-0.003	24.194	0.016	0.016	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.814	0.884	28.820	0.060	0.060	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.051	0.033	31.802	0.009	0.009	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.033	0.011	29.198	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.862	0.927	28.460	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.960	-0.971	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.032	0.019	35.933	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.003	0.001	33.297	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.917	0.963	36.541	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.048	-0.029	38.517	0.006	0.006	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.073	-0.017	39.544	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.068	0.026	38.689	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.883	-0.950	38.178	0.038	0.038	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.841	0.910	36.449	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	204	ASN	0	0.034	0.004	32.862	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.061	-0.037	29.412	0.010	0.010	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.919	0.975	31.164	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	207	ILE	0	0.003	0.020	30.852	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.021	0.009	27.617	0.011	0.011	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.063	-0.024	23.872	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.762	0.846	24.060	0.165	0.165	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.005	0.009	20.989	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.010	-0.015	21.877	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.034	0.028	23.124	0.015	0.015	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.023	0.001	21.368	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.001	0.014	16.365	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.035	0.012	15.879	0.069	0.069	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.834	-0.881	11.096	-1.402	-1.402	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.055	0.007	6.375	0.211	0.211	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.004	0.019	8.818	0.361	0.361	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.022	-0.045	10.208	0.327	0.327	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.013	-0.011	12.952	0.157	0.157	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.033	-0.040	10.503	0.224	0.224	0.000	0.000	0.000	0.000
221	A	223	HIS	0	-0.001	0.009	12.860	0.175	0.175	0.000	0.000	0.000	0.000
222	A	224	TYR	0	0.055	0.014	15.096	0.103	0.103	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.010	0.022	14.500	0.059	0.059	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.022	-0.012	13.046	0.080	0.080	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.015	0.000	17.341	0.039	0.039	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.020	0.008	20.537	0.022	0.022	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.887	0.922	15.063	-0.338	-0.338	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.881	0.955	19.715	-0.199	-0.199	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.022	-0.014	22.396	0.008	0.008	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.019	0.015	24.837	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.000	-0.006	23.335	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.003	0.018	25.507	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.008	-0.019	24.635	0.024	0.024	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.033	0.020	20.961	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.012	0.012	20.023	0.020	0.020	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.032	0.020	20.562	0.042	0.042	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.132	0.066	21.795	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.948	-0.947	23.631	0.066	0.066	0.000	0.000	0.000	0.000
239	A	241	ASN	0	-0.041	-0.069	24.993	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.041	-0.024	18.632	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.749	0.824	21.559	0.067	0.067	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.020	0.021	16.245	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.006	-0.008	20.421	0.018	0.018	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.029	-0.045	18.445	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.057	0.036	20.824	0.010	0.010	0.000	0.000	0.000	0.000
246	A	248	SER	0	0.010	0.006	17.945	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.005	0.000	12.768	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.065	0.024	14.200	-0.126	-0.126	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.011	0.018	14.769	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	252	LYN	0	0.008	0.014	8.521	0.080	0.080	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.002	-0.010	9.809	-0.282	-0.282	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.849	0.914	10.040	0.227	0.227	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.937	0.982	10.831	1.012	1.012	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.018	0.025	5.069	0.184	0.184	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.023	-0.012	6.074	0.239	0.239	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.075	-0.014	7.903	0.758	0.758	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)