FMO DATABASE

FMODB ID: ZY32N

Calculation Name: 3IBY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GNS3

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3328105.073621
FMO2-HF: Nuclear repulsion	3229525.902619
FMO2-HF: Total energy	-98579.171002
FMO2-MP2: Total energy	-98868.396306

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:THR)

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

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.
-27.523	-20.799	15.337	-10.609	-11.453	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.002

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	ALA	0	0.015	0.004	3.876	-0.423	1.816	-0.015	-1.167	-1.057	0.005
4	A	5	LEU	0	-0.004	0.004	6.133	-0.199	-0.199	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.016	-0.002	9.867	0.231	0.231	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.042	0.013	12.352	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.035	0.007	15.495	0.065	0.065	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.064	0.045	18.840	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.020	0.002	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.019	-0.014	24.443	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.021	0.019	20.225	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.022	0.017	21.841	0.020	0.020	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.851	0.903	16.585	0.237	0.237	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.050	0.023	17.112	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.017	-0.008	18.571	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.030	0.017	13.847	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.001	0.005	12.678	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.008	0.019	14.431	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.008	0.000	16.405	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.035	-0.005	10.205	0.044	0.044	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.035	-0.019	10.733	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.064	-0.038	12.689	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.011	0.000	16.245	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.085	-0.014	11.579	0.072	0.072	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.015	-0.030	12.608	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.808	0.875	9.899	1.361	1.361	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.005	-0.008	16.358	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.022	0.014	18.931	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.059	-0.030	20.115	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	TRP	0	0.068	0.028	14.962	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.012	-0.011	18.478	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.009	0.000	21.272	0.020	0.020	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.000	0.015	23.118	0.025	0.025	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.003	-0.009	25.296	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.011	0.035	22.164	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.848	-0.912	21.703	-0.303	-0.303	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.859	0.950	12.418	0.912	0.912	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.861	0.909	16.399	0.346	0.346	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.032	-0.026	11.142	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.052	0.017	10.761	0.185	0.185	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.817	-0.872	7.158	-1.698	-1.698	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.008	-0.009	7.276	0.475	0.475	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.025	0.021	6.599	-0.483	-0.483	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.028	-0.014	6.625	0.179	0.179	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.002	0.000	8.458	0.260	0.260	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.945	-0.991	9.545	0.199	0.199	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.022	0.009	4.381	0.135	0.286	-0.001	-0.006	-0.144	0.000
48	A	49	LEU	0	0.020	0.008	3.353	-0.354	0.400	0.010	-0.278	-0.487	0.000
49	A	50	ILE	0	-0.010	0.004	1.925	-16.524	-17.148	11.770	-5.812	-5.333	-0.043
50	A	51	GLU	-1	-0.930	-0.962	3.640	-4.449	-3.419	0.008	-0.334	-0.705	0.001
51	A	52	ILE	0	-0.027	-0.024	5.686	0.614	0.614	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.004	-0.012	8.698	0.082	0.082	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.872	-0.928	11.284	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.003	0.001	14.005	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.015	0.011	16.414	0.039	0.039	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.038	-0.010	19.583	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.011	0.006	20.202	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.089	-0.051	22.815	0.019	0.019	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.017	0.000	24.052	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.017	-0.004	18.817	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.043	-0.029	22.679	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.000	0.010	24.877	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.076	-0.037	26.841	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.023	0.016	28.839	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.897	-0.944	29.785	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.013	-0.016	30.432	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.024	-0.014	31.149	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.001	0.004	28.206	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.017	0.004	25.873	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.883	-0.955	23.687	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.807	-0.932	22.502	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.010	-0.013	22.879	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.026	0.011	19.378	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.025	-0.002	18.153	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.006	-0.002	18.088	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.032	-0.006	19.716	0.030	0.030	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.013	-0.015	15.059	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.046	-0.025	13.886	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.072	-0.033	14.555	0.029	0.029	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.835	-0.903	15.952	-0.326	-0.326	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.088	-0.038	11.135	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.815	-0.907	8.134	-0.498	-0.498	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.083	-0.054	6.007	-0.320	-0.320	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.833	-0.902	2.444	-7.805	-4.773	3.566	-3.000	-3.598	-0.035
85	A	86	CYS	0	-0.073	-0.031	4.086	0.584	0.726	-0.001	-0.012	-0.129	0.000
86	A	87	ILE	0	0.030	0.009	6.733	-0.308	-0.308	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.023	0.017	8.123	0.143	0.143	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.013	0.001	11.193	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.007	-0.008	14.829	0.037	0.037	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.006	0.001	17.417	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.787	-0.893	20.892	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.037	0.007	24.144	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.102	-0.051	25.905	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.088	-0.055	27.471	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.054	0.031	24.350	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.789	-0.874	26.020	0.037	0.037	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.909	0.959	27.092	0.029	0.029	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.010	-0.022	22.870	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.052	0.017	21.781	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.016	0.018	23.205	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.050	0.044	18.648	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.000	-0.014	18.035	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.055	-0.031	19.131	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.004	-0.003	21.127	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.001	0.000	15.062	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.014	-0.010	16.065	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.845	-0.894	17.584	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.001	0.021	14.293	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.105	-0.042	15.547	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.900	0.936	8.764	0.471	0.471	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.018	-0.001	8.040	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.021	-0.011	9.935	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.013	0.005	9.879	0.064	0.064	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.010	0.007	12.544	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.004	0.000	14.589	0.041	0.041	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.015	0.006	16.553	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.056	0.017	19.688	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.048	-0.023	21.353	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.044	0.022	23.336	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.753	-0.857	25.972	0.041	0.041	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.026	-0.013	27.794	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.022	-0.004	28.469	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.926	-0.961	30.056	0.067	0.067	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.039	-0.017	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.828	0.915	31.834	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.015	-0.002	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.096	-0.035	30.379	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.011	-0.005	31.274	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.021	0.002	25.703	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.889	-0.934	28.087	0.151	0.151	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.020	-0.011	22.000	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.891	-0.933	23.519	0.216	0.216	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.912	0.956	24.765	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.021	0.001	22.518	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.838	-0.923	18.656	0.369	0.369	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.090	-0.054	21.639	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.095	-0.039	24.019	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.040	-0.016	19.868	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.022	-0.002	19.675	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.045	-0.021	15.153	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.042	0.031	13.182	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.029	-0.015	15.630	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.009	-0.004	14.137	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.009	-0.005	17.489	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.047	-0.013	16.391	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.038	0.010	19.920	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.065	0.033	18.573	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.061	-0.048	19.986	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.784	0.877	22.840	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.024	0.003	17.778	0.034	0.034	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.015	0.022	19.449	0.025	0.025	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.046	0.014	18.535	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.018	0.017	13.621	0.067	0.067	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.043	0.015	13.462	0.091	0.091	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.002	0.009	13.458	0.095	0.095	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.004	0.007	11.223	0.089	0.089	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.000	-0.014	9.093	0.215	0.215	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.001	-0.005	8.662	0.445	0.445	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.016	-0.008	10.104	0.106	0.106	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.009	-0.007	5.540	-0.128	-0.128	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.031	-0.003	5.381	0.751	0.751	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.013	-0.004	6.435	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.067	0.006	7.137	-0.423	-0.423	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.034	-0.001	6.321	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.026	-0.010	7.928	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.861	0.933	11.752	-0.184	-0.184	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.039	0.026	13.326	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.859	0.920	16.119	-0.158	-0.158	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.022	0.019	19.816	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.072	0.036	21.874	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.891	0.945	24.498	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.047	0.032	26.884	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.018	-0.015	29.798	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.038	0.024	31.715	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.036	0.021	35.467	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.023	-0.006	37.649	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.037	0.027	38.678	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.076	0.039	35.565	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.033	-0.025	30.648	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.020	-0.012	34.107	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.042	0.020	34.829	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.020	0.012	29.166	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.006	0.000	30.998	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.899	-0.928	32.369	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.030	0.026	30.175	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.828	-0.907	25.910	0.021	0.021	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.046	-0.044	28.837	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.022	0.038	31.253	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.022	-0.008	26.486	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.012	-0.016	26.034	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.052	-0.036	28.098	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.878	0.956	28.904	0.061	0.061	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.005	0.006	27.278	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.040	-0.012	23.351	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.984	0.981	15.955	0.037	0.037	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.055	0.012	21.492	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.011	-0.005	17.420	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.027	0.021	19.151	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.039	0.028	20.378	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.011	0.019	21.856	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.031	0.013	19.308	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.030	0.013	21.851	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.016	-0.020	24.318	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.804	0.881	24.803	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.807	0.874	21.171	0.045	0.045	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.006	0.001	26.138	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.033	-0.015	29.314	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.789	-0.869	26.256	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.029	0.018	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.796	-0.919	26.077	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.021	0.003	28.780	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.065	-0.035	23.573	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.053	0.000	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.052	-0.044	22.573	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.830	-0.911	23.627	-0.143	-0.143	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.833	0.936	26.815	0.117	0.117	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.012	0.009	30.325	0.010	0.010	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.030	-0.018	29.391	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.057	0.014	28.907	0.011	0.011	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.810	-0.905	31.546	-0.082	-0.082	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.075	-0.046	34.820	0.007	0.007	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.018	-0.016	31.151	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.006	0.006	32.124	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.017	0.015	35.321	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.892	0.946	36.164	0.021	0.021	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.025	-0.012	32.773	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.020	-0.007	36.469	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.940	-0.959	40.154	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.101	-0.061	39.198	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.951	-0.983	42.020	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.102	-0.054	39.211	0.004	0.004	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.011	0.003	38.999	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.012	0.002	33.654	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.826	-0.912	32.962	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.001	-0.001	33.325	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.010	-0.007	35.266	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.049	-0.015	28.119	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.019	0.011	30.542	0.005	0.005	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.863	-0.921	31.597	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.002	-0.001	31.861	0.006	0.006	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.710	0.820	24.222	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.043	-0.029	28.940	0.007	0.007	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.047	-0.040	31.034	0.011	0.011	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.752	0.863	27.931	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.016	0.001	25.724	0.011	0.011	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.034	-0.029	28.435	0.007	0.007	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.807	-0.875	31.057	0.086	0.086	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.000	-0.006	25.464	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.021	0.007	28.388	0.008	0.008	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.062	-0.035	30.049	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.064	-0.025	30.645	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.030	-0.007	26.819	0.008	0.008	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.019	-0.010	29.996	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.873	0.946	31.647	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	256	LYS	1	1.021	1.006	34.624	-0.036	-0.036	0.000	0.000	0.000	0.000

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