FMO DATABASE

FMODB ID: K92Q3

Calculation Name: 3WSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4M3

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3286320.961628
FMO2-HF: Nuclear repulsion	3183224.435762
FMO2-HF: Total energy	-103096.525866
FMO2-MP2: Total energy	-103399.170124

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
0.0019999999999999	1.315	-0.011	-0.434	-0.867	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.019

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	4	GLY	0	0.000	0.002	3.758	0.342	1.553	-0.010	-0.431	-0.770	0.002
4	A	5	ASN	0	0.028	-0.001	5.032	0.555	0.657	-0.001	-0.003	-0.097	0.000
5	A	6	ILE	0	0.042	0.024	8.439	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.003	-0.023	10.707	0.121	0.121	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.890	-0.928	7.545	-1.193	-1.193	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.087	-0.037	7.856	0.087	0.087	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.012	0.006	9.943	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.844	-0.919	12.896	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.018	0.000	16.430	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.013	-0.001	11.961	0.024	0.024	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.039	0.021	13.628	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.007	0.001	16.049	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.867	-0.932	16.846	0.090	0.090	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.044	-0.031	13.313	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.001	-0.005	17.844	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.008	-0.006	20.933	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.041	-0.013	19.477	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.035	0.003	21.142	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.040	0.019	23.792	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.054	0.017	27.457	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.984	0.982	28.992	0.021	0.021	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.025	0.024	25.559	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.010	-0.013	22.684	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.016	-0.010	26.188	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.045	-0.014	29.189	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.010	-0.023	25.646	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.012	0.016	22.699	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.843	0.904	23.443	0.066	0.066	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.007	0.002	25.829	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.048	0.005	19.086	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	CYS	0	-0.034	-0.012	19.350	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.044	0.009	21.884	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.077	0.059	16.160	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	TRP	0	-0.001	-0.031	16.075	0.048	0.048	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.860	0.920	21.178	0.150	0.150	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.862	-0.913	23.006	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.015	-0.017	18.134	0.017	0.017	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.025	-0.020	22.584	0.022	0.022	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.797	-0.881	24.932	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.013	0.028	23.435	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.027	0.003	27.254	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.005	-0.020	24.428	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.019	0.029	22.922	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	TRP	0	-0.011	-0.022	25.268	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.936	0.977	28.682	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.871	0.924	19.682	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.862	0.966	25.175	0.014	0.014	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.041	-0.027	27.733	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.008	0.019	28.870	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.917	0.971	24.281	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.898	-0.951	28.354	0.025	0.025	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.013	0.021	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.042	-0.023	33.144	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.048	-0.030	32.384	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.015	-0.007	34.152	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.893	-0.968	30.680	0.056	0.056	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.916	-0.937	34.263	0.034	0.034	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.127	-0.055	35.830	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.873	-0.928	37.525	0.020	0.020	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.035	-0.041	39.577	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.032	-0.007	39.518	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.005	0.007	36.587	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.033	-0.010	37.909	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.807	-0.914	34.883	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	68	TRP	0	0.063	-0.001	32.285	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.882	0.941	29.824	0.058	0.058	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.012	0.012	33.234	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.006	-0.002	35.268	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.024	-0.029	30.640	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.002	-0.012	32.183	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.011	0.005	35.805	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.892	0.948	36.645	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.034	-0.009	34.232	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.063	-0.029	36.358	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.069	-0.011	39.496	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.875	0.910	41.755	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.005	-0.001	44.519	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.024	-0.013	45.489	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.016	0.004	48.882	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	HIS	1	0.845	0.906	47.974	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.015	-0.009	52.316	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.033	0.038	52.371	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.002	0.004	54.669	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.005	0.011	56.694	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.941	-0.997	54.040	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.950	-0.970	53.236	0.013	0.013	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.026	0.019	57.420	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.005	-0.018	60.174	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.895	-0.932	56.598	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.030	-0.039	51.933	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.100	-0.039	57.005	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.008	-0.002	60.141	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.014	-0.012	63.138	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.798	-0.867	65.222	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.032	-0.014	67.722	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.047	0.021	70.109	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.067	0.041	71.805	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.020	-0.023	74.892	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.961	-0.990	76.310	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.984	-0.985	71.460	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.061	-0.039	66.169	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.912	0.970	68.439	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.000	-0.007	62.408	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.886	-0.923	65.025	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.895	-0.946	63.150	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.033	-0.012	60.447	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.003	-0.005	63.620	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.936	0.951	59.047	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.867	-0.933	62.286	0.017	0.017	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.035	0.006	63.645	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.912	0.957	57.515	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.895	0.958	58.225	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.874	-0.948	59.081	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.010	0.034	56.334	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.015	-0.007	53.602	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.013	-0.001	51.317	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.944	-0.966	50.708	0.026	0.026	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.088	-0.054	48.446	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.084	0.057	53.232	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.875	0.911	53.665	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.956	0.997	58.695	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.105	-0.074	60.358	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.018	0.027	59.445	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.028	-0.009	64.584	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.006	0.022	68.235	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.075	0.025	70.795	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.011	-0.005	74.309	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.006	0.000	76.906	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.037	-0.020	73.732	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.007	0.030	69.981	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.043	-0.023	67.686	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.867	0.962	60.757	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.079	0.022	61.595	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.007	0.018	54.021	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.035	-0.010	55.041	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.012	0.012	50.147	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.858	-0.944	49.323	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.036	0.001	47.309	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.947	0.979	44.850	0.018	0.018	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.048	-0.017	44.141	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.813	-0.865	44.685	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.027	-0.018	41.132	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.022	-0.014	40.694	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	TRP	0	-0.043	-0.024	36.776	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.838	-0.945	42.856	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.877	-0.934	41.556	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.055	0.002	39.496	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	MET	0	-0.003	-0.001	42.322	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.790	-0.895	45.985	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.058	-0.049	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.028	-0.029	41.062	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.836	0.952	44.018	0.020	0.020	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.000	0.013	43.999	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.810	-0.898	46.049	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.029	-0.020	47.973	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.901	-0.953	50.225	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.004	-0.016	51.954	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.873	0.950	51.712	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.715	-0.845	56.261	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.011	0.025	56.428	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.015	-0.009	61.106	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.029	0.032	64.727	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.012	-0.007	67.769	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.918	0.962	71.295	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.035	0.014	74.571	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.871	-0.945	76.326	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.116	0.007	73.975	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.136	0.073	76.986	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.023	0.045	74.133	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.894	0.941	73.368	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.008	-0.023	62.915	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.001	0.006	68.144	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.003	-0.005	60.805	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.044	-0.011	63.739	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.031	0.020	57.126	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.022	-0.021	59.512	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.017	0.017	53.890	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.016	0.010	55.671	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.078	0.028	54.919	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.015	-0.007	53.026	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.031	-0.014	54.805	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.005	-0.002	56.675	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.000	0.014	59.226	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.025	0.001	59.375	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.062	-0.029	55.416	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.021	0.007	58.025	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.031	-0.015	59.752	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.008	-0.003	60.361	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.060	0.009	62.248	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.058	0.014	64.164	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.814	-0.931	65.695	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.046	0.016	69.025	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.006	0.010	71.569	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.036	-0.037	67.383	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.007	0.014	66.122	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.011	-0.002	69.491	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.022	-0.011	68.752	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.840	0.924	63.389	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.045	-0.008	69.082	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.776	-0.882	69.608	0.008	0.008	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.059	-0.054	71.099	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.857	0.928	67.002	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	TRP	0	-0.028	0.007	62.658	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.805	0.901	63.317	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.868	-0.925	56.145	0.009	0.009	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.056	-0.045	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.004	-0.014	56.063	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	HIS	0	0.027	0.023	56.542	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.017	0.012	51.716	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.044	-0.008	53.619	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.077	0.014	51.555	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.083	-0.039	51.568	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.023	-0.019	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.005	-0.005	52.850	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.002	0.004	50.587	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.011	-0.007	50.878	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.024	-0.007	51.217	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.761	0.869	48.741	0.017	0.017	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.015	0.008	51.056	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.010	0.015	51.193	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.009	-0.001	55.054	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.008	0.001	57.209	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.008	-0.032	59.332	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.074	-0.061	61.046	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.054	0.008	64.772	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.002	0.003	67.726	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.037	-0.021	71.329	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.851	-0.954	74.099	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.072	-0.059	77.590	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	HIS	0	-0.016	-0.004	79.848	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.096	-0.058	80.366	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.009	0.003	81.541	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.036	0.010	79.912	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.044	-0.023	79.434	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.030	0.007	77.781	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.052	-0.024	72.832	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.057	0.014	73.219	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.066	-0.035	69.014	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.934	0.985	66.559	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.019	0.000	62.823	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.002	-0.032	59.310	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ASN	0	0.010	-0.011	54.475	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.004	0.007	56.040	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.063	-0.047	51.399	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.033	0.022	50.411	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.048	-0.016	46.693	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.023	0.010	44.402	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.925	0.977	44.173	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.029	-0.037	40.425	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.003	0.032	42.691	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)