FMO DATABASE

FMODB ID: 982K2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3481358.138737
FMO2-HF: Nuclear repulsion	3381797.294566
FMO2-HF: Total energy	-99560.84417
FMO2-MP2: Total energy	-99853.354262

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.
-42.825	-39.178	14.379	-8.225	-9.799	-0.029

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 : 0.018 / q_NPA : -0.011

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	0.032	0.017	3.232	-4.243	-1.287	0.106	-1.369	-1.694	0.007
4	A	6	GLU	-1	-0.868	-0.921	1.845	-34.590	-35.662	14.080	-6.096	-6.911	-0.043
5	A	7	LYS	1	0.857	0.920	3.185	-5.663	-3.946	0.194	-0.758	-1.152	0.007
6	A	8	PHE	0	0.019	0.013	5.660	-0.314	-0.314	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.031	0.025	7.369	-0.325	-0.325	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.019	-0.003	7.658	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	11	TRP	0	0.044	0.002	9.342	0.050	0.050	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.028	-0.028	11.621	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.012	0.001	12.238	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.005	0.019	12.807	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	15	CYS	0	-0.061	-0.029	15.477	0.027	0.027	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.019	0.003	16.347	0.026	0.026	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.039	-0.041	16.964	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.755	-0.836	19.583	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.028	-0.017	20.452	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.070	-0.043	22.121	0.043	0.043	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.053	0.017	24.863	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.008	-0.006	27.564	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.890	-0.919	28.737	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.771	-0.867	31.705	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.037	-0.031	35.360	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.012	0.021	33.082	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.038	-0.063	33.306	0.017	0.017	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.704	-0.862	33.359	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.843	-0.915	31.635	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.834	-0.879	28.887	-0.199	-0.199	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.012	-0.006	27.774	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.755	0.839	28.323	0.096	0.096	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.808	-0.868	23.001	-0.204	-0.204	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.039	-0.014	23.347	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.021	-0.004	23.674	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.047	0.026	23.790	0.028	0.028	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.803	-0.898	19.501	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.046	-0.046	19.381	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.012	-0.023	20.853	0.021	0.021	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.771	0.869	18.255	0.269	0.269	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.021	-0.016	15.202	0.014	0.014	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.021	-0.008	16.056	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.004	0.031	13.311	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.025	0.014	16.540	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.033	0.015	19.117	0.015	0.015	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.019	0.005	19.998	0.034	0.034	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.027	-0.019	22.436	0.024	0.024	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.013	0.010	23.755	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.112	-0.049	26.245	0.014	0.014	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.064	0.020	28.040	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.001	-0.039	30.993	0.013	0.013	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.072	0.007	34.616	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.810	0.923	35.998	0.138	0.138	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.013	0.000	33.576	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.002	0.013	34.520	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.871	0.933	35.537	0.050	0.050	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.015	-0.006	31.756	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.048	-0.002	29.852	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.020	0.007	33.125	0.012	0.012	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.819	-0.877	35.491	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.841	0.919	35.222	0.073	0.073	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.023	0.016	29.346	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.854	0.931	31.846	0.038	0.038	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.094	-0.042	33.459	0.012	0.012	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.837	-0.895	31.645	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.042	-0.018	26.420	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.008	0.011	30.086	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.003	0.004	28.497	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.027	-0.009	26.308	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.813	0.913	22.042	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.068	-0.030	23.213	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.891	0.947	25.623	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.010	0.006	28.053	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.023	-0.011	28.629	0.008	0.008	0.000	0.000	0.000	0.000
73	A	75	CYS	0	0.025	0.022	30.635	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.024	-0.006	31.315	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.030	0.007	33.850	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.004	0.005	37.040	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.002	0.026	30.715	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.004	-0.009	33.826	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.029	-0.018	35.541	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.073	0.035	38.680	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.048	-0.029	39.743	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.812	-0.890	42.387	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.000	-0.004	44.692	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.018	-0.005	46.141	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.916	-0.950	46.858	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.852	0.923	43.100	0.090	0.090	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.006	0.000	41.229	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.017	0.006	43.162	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.024	0.006	45.191	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.870	-0.932	42.130	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.073	-0.064	39.923	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.946	-0.975	41.546	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.876	0.934	42.300	0.062	0.062	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.005	-0.012	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.047	-0.036	38.690	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.899	-0.935	40.625	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.909	-0.948	39.022	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.018	-0.005	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.025	-0.010	34.929	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.832	-0.899	31.769	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.789	-0.873	28.821	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.022	0.011	33.079	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.751	-0.858	29.001	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.056	0.033	32.542	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.049	0.003	34.334	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.002	0.012	36.410	0.011	0.011	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.045	0.007	38.967	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.009	-0.026	35.363	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.895	0.965	39.364	0.123	0.123	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.908	0.951	41.770	0.071	0.071	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.064	-0.034	39.780	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.023	-0.001	38.492	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.953	-0.971	42.791	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.058	-0.053	46.345	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.026	0.007	43.287	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.854	-0.919	45.608	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.852	-0.896	48.054	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.019	0.012	44.966	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.009	0.004	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.852	0.905	43.881	0.054	0.054	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.860	-0.915	45.682	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.032	0.017	40.496	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.032	-0.016	41.938	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.926	0.958	43.398	0.046	0.046	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.015	0.009	41.671	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.013	0.000	38.570	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.014	0.020	41.164	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.097	-0.058	43.760	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.064	0.018	39.632	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.817	0.898	37.219	0.030	0.030	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.889	0.943	41.538	0.028	0.028	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.018	0.024	42.755	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.027	-0.016	37.439	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.035	0.010	39.285	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.073	-0.037	37.668	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.859	0.945	35.311	0.031	0.031	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.006	0.000	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.004	0.005	33.512	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.771	0.854	27.378	0.113	0.113	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.012	-0.011	32.004	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.028	-0.022	30.601	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.010	-0.011	31.663	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.722	-0.832	31.526	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.006	-0.009	28.106	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.012	-0.007	30.743	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.849	-0.926	31.321	-0.183	-0.183	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.018	0.013	34.639	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.769	0.880	33.389	0.180	0.180	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.001	0.002	34.182	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.778	-0.887	33.357	-0.109	-0.109	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.809	-0.895	34.779	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.060	0.035	37.769	0.006	0.006	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.030	0.011	31.341	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.014	0.009	34.322	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.858	0.914	35.806	0.083	0.083	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.028	-0.011	36.330	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.038	-0.027	32.687	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.001	0.001	35.470	0.007	0.007	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.011	0.016	38.434	0.007	0.007	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.020	0.009	35.482	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.008	0.001	33.818	0.005	0.005	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.035	-0.037	37.877	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.022	0.002	40.857	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.078	-0.052	39.379	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.045	0.022	34.989	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.793	-0.867	33.296	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.024	-0.014	25.695	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.010	0.027	29.599	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.831	0.904	27.131	0.183	0.183	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.001	0.002	25.076	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.018	-0.008	26.277	0.009	0.009	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.059	-0.054	28.078	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.029	-0.006	26.996	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.809	0.888	27.710	0.214	0.214	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.018	0.035	30.318	0.010	0.010	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.016	0.005	29.409	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.021	0.007	27.993	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.007	-0.028	25.055	0.023	0.023	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.001	0.008	22.684	0.012	0.012	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.044	0.025	23.192	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.040	0.012	20.434	0.029	0.029	0.000	0.000	0.000	0.000
182	A	184	SER	0	0.074	0.044	22.947	0.021	0.021	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.052	-0.028	26.081	0.018	0.018	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.030	0.007	22.942	0.018	0.018	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.908	-0.964	24.876	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.049	-0.022	27.108	0.017	0.017	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.036	0.028	27.917	0.014	0.014	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.011	-0.013	24.193	0.018	0.018	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.794	0.884	28.796	0.126	0.126	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.061	0.038	31.832	0.012	0.012	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.027	0.010	29.156	0.008	0.008	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.839	0.916	28.379	0.039	0.039	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.944	-0.965	33.393	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.028	0.017	36.009	0.006	0.006	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.003	-0.008	33.231	0.006	0.006	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.907	0.953	36.542	0.008	0.008	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.065	-0.034	38.593	0.006	0.006	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.035	0.003	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.054	0.021	38.579	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.857	-0.941	37.972	0.013	0.013	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.836	0.915	36.294	0.013	0.013	0.000	0.000	0.000	0.000
202	A	204	ASN	0	0.040	0.018	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.082	-0.051	28.617	0.013	0.013	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.903	0.971	31.154	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	207	ILE	0	0.016	0.025	31.169	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.023	0.013	27.759	0.007	0.007	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.065	-0.023	23.801	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.768	0.850	24.081	0.184	0.184	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.001	0.005	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.004	-0.012	21.746	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.056	0.050	23.038	0.020	0.020	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.002	-0.008	21.542	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.021	-0.002	16.487	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.031	0.016	15.799	0.084	0.084	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.816	-0.871	11.128	-1.533	-1.533	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.052	0.000	6.230	0.220	0.220	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.012	0.022	9.101	0.221	0.221	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.029	-0.057	10.453	0.326	0.326	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.008	-0.006	12.903	0.165	0.165	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.029	-0.034	10.507	0.235	0.235	0.000	0.000	0.000	0.000
221	A	223	HIS	0	0.005	0.010	12.832	0.172	0.172	0.000	0.000	0.000	0.000
222	A	224	TYR	0	0.049	0.015	15.079	0.117	0.117	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.005	0.019	14.526	0.074	0.074	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.024	-0.012	12.731	0.096	0.096	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.012	-0.005	17.036	0.055	0.055	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.031	0.011	20.316	0.033	0.033	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.865	0.911	14.787	-0.163	-0.163	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.883	0.954	19.317	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.016	-0.006	22.048	0.013	0.013	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.008	0.016	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.030	0.007	23.189	0.003	0.003	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.019	-0.003	25.197	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.007	-0.004	24.381	0.029	0.029	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.035	0.010	20.938	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.038	0.009	19.815	0.010	0.010	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.054	0.033	20.150	0.032	0.032	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.091	0.040	21.260	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.893	-0.946	23.381	0.036	0.036	0.000	0.000	0.000	0.000
239	A	241	ASN	0	-0.049	-0.037	25.265	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.046	-0.022	18.706	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.721	0.813	21.728	0.089	0.089	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.024	0.015	16.407	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.000	-0.015	20.620	0.035	0.035	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.016	-0.028	18.729	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.069	0.045	20.961	0.014	0.014	0.000	0.000	0.000	0.000
246	A	248	SER	0	0.016	-0.001	18.000	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.012	0.010	12.916	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.043	0.013	14.186	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.007	0.016	14.534	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	252	LYN	0	0.004	0.020	8.490	0.110	0.110	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.000	-0.007	9.893	-0.195	-0.195	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.859	0.920	9.772	0.192	0.192	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.922	0.997	10.642	0.908	0.908	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.035	0.038	4.793	0.341	0.387	-0.001	-0.002	-0.042	0.000
255	A	257	ILE	0	-0.021	-0.002	5.895	0.771	0.771	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.098	-0.060	7.728	1.017	1.017	0.000	0.000	0.000	0.000

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