FMO DATABASE

FMODB ID: 6693Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3321911.769602
FMO2-HF: Nuclear repulsion	3223333.609253
FMO2-HF: Total energy	-98578.160349
FMO2-MP2: Total energy	-98867.351125

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.
-18.505	-9.142	6.866	-7.331	-8.896	-0.045

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 : -0.001 / 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	4	ALA	0	0.018	0.002	3.784	-0.281	2.119	-0.027	-1.151	-1.222	0.006
4	A	5	LEU	0	0.014	0.011	6.609	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.039	-0.013	10.238	0.240	0.240	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.042	0.010	12.632	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.048	0.008	15.877	0.059	0.059	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.051	0.044	19.207	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.023	0.004	22.209	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.033	-0.016	24.462	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	CYS	0	0.022	0.025	20.211	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.025	0.016	21.635	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.843	0.909	16.963	0.259	0.259	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.045	0.020	17.278	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.003	0.001	18.337	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.018	0.009	13.933	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.013	0.010	12.558	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.017	0.012	14.341	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.026	0.001	15.986	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.055	-0.030	10.055	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.017	-0.011	10.733	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.052	-0.019	12.824	0.030	0.030	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.013	0.002	16.344	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.064	-0.012	12.311	0.090	0.090	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.008	-0.027	12.665	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.777	0.862	10.217	1.252	1.252	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.023	0.000	16.520	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.009	0.011	18.632	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.045	0.006	19.614	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	TRP	0	0.069	0.013	14.800	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.006	-0.009	18.001	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.001	0.004	20.775	0.022	0.022	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.016	0.023	22.741	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.022	-0.021	25.049	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.022	0.028	22.221	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.838	-0.908	21.541	-0.305	-0.305	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.836	0.923	13.036	0.767	0.767	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.890	0.930	16.222	0.340	0.340	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.038	-0.029	11.019	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.041	0.007	10.688	0.204	0.204	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.802	-0.854	7.187	-1.765	-1.765	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.019	-0.022	7.096	0.540	0.540	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.033	0.023	6.707	-0.610	-0.610	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.029	-0.011	6.306	0.197	0.197	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.003	-0.006	8.097	0.262	0.262	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.959	-0.992	9.315	0.121	0.121	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.014	-0.003	4.148	0.136	0.333	-0.001	-0.014	-0.183	0.000
48	A	49	LEU	0	0.022	0.018	3.952	-0.406	-0.043	0.000	-0.113	-0.248	0.000
49	A	50	ILE	0	-0.027	-0.009	2.139	-10.348	-7.823	4.353	-3.184	-3.694	-0.024
50	A	51	GLU	-1	-0.939	-0.952	3.506	-2.612	-1.706	0.004	-0.231	-0.679	0.000
51	A	52	ILE	0	0.018	-0.008	5.479	0.403	0.403	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.040	-0.027	8.601	0.166	0.166	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.879	-0.932	11.275	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.020	-0.006	14.227	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.022	0.020	16.725	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.021	-0.014	20.408	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.032	0.024	20.965	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.082	-0.045	22.985	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.002	-0.012	24.472	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.007	-0.010	19.198	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.037	-0.012	23.111	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.017	0.026	25.146	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.064	-0.040	27.066	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.012	0.013	28.970	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.903	-0.951	29.925	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.014	-0.015	30.453	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.030	-0.019	31.331	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.010	0.001	28.816	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.020	0.004	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.877	-0.955	23.807	-0.219	-0.219	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.887	-0.969	23.042	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.005	-0.018	23.601	0.014	0.014	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.021	0.012	18.969	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	0.003	18.242	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.020	0.007	18.283	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.017	0.003	19.665	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.027	0.005	14.765	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.063	-0.028	14.032	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.056	-0.017	14.981	0.044	0.044	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.898	-0.948	15.437	-0.293	-0.293	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.088	-0.042	10.926	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.910	-0.943	8.248	-0.408	-0.408	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.062	-0.040	6.229	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.845	-0.915	2.427	-6.247	-3.406	2.538	-2.630	-2.748	-0.027
85	A	86	CYS	0	-0.089	-0.044	4.409	0.486	0.617	-0.001	-0.008	-0.122	0.000
86	A	87	ILE	0	0.009	-0.006	6.852	-0.326	-0.326	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.046	0.029	7.938	0.157	0.157	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.000	0.010	11.368	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.011	-0.014	15.058	0.040	0.040	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.002	0.005	17.124	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.786	-0.893	20.542	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.017	0.002	23.686	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.081	-0.030	25.503	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.107	-0.072	27.088	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.059	0.038	24.330	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.794	-0.903	26.191	0.030	0.030	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.884	0.946	27.425	0.038	0.038	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.003	-0.018	22.905	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.051	0.022	21.943	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.004	0.001	23.631	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.031	0.023	19.227	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.012	-0.016	18.287	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.045	-0.018	19.166	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.008	0.005	21.183	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.012	0.011	15.355	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.017	-0.003	16.270	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.856	-0.894	17.617	0.042	0.042	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.012	0.012	14.410	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.132	-0.066	15.226	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.934	0.959	8.632	0.216	0.216	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.013	-0.007	7.776	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.013	0.002	9.849	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.062	0.037	9.588	0.038	0.038	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.010	-0.017	12.471	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.006	0.009	14.234	0.032	0.032	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.019	-0.011	16.105	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.067	0.009	19.475	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.042	-0.021	21.113	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.070	0.031	23.002	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.795	-0.873	25.683	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.033	-0.021	27.923	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.037	0.001	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.914	-0.947	29.698	0.038	0.038	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.043	-0.015	31.694	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.844	0.922	31.895	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.017	0.003	34.814	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.079	-0.033	30.406	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.051	-0.013	30.906	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.040	-0.003	25.254	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.889	-0.932	27.676	0.127	0.127	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.028	-0.018	21.615	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.889	-0.933	23.038	0.187	0.187	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.910	0.963	24.620	-0.107	-0.107	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.003	-0.009	22.479	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.831	-0.909	18.657	0.329	0.329	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.083	-0.032	21.386	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.095	-0.055	23.817	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.031	-0.029	20.037	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.028	-0.002	19.697	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.049	-0.025	14.863	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.034	0.021	13.346	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.010	0.007	15.652	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.001	-0.006	13.782	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.001	0.002	17.122	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.048	-0.015	16.303	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.033	0.008	19.803	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.062	0.042	18.590	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.059	-0.063	19.740	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.797	0.889	22.466	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.029	0.003	17.711	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.007	0.021	19.335	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.066	0.019	18.272	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.003	0.003	13.496	0.058	0.058	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.044	0.022	13.256	0.050	0.050	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.012	0.012	13.113	0.073	0.073	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.007	0.006	11.205	0.091	0.091	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.003	-0.003	9.086	0.231	0.231	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.002	-0.006	8.598	0.350	0.350	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.004	-0.019	9.586	0.158	0.158	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.024	-0.016	5.307	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.007	0.011	4.926	1.029	1.029	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.047	-0.013	6.199	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.054	0.000	6.995	-0.533	-0.533	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.049	0.011	6.669	0.110	0.110	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.037	-0.009	8.241	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.934	0.980	11.840	-0.199	-0.199	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.042	0.023	13.257	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.858	0.938	16.188	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.040	0.025	19.838	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.045	0.018	21.681	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.895	0.944	24.246	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.046	0.024	26.855	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.013	-0.003	29.821	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.043	0.030	31.180	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.041	0.012	35.021	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.045	0.017	37.207	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.005	0.009	38.582	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.093	0.040	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.083	-0.051	30.609	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.060	-0.034	34.140	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.045	0.029	34.758	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.038	0.016	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.002	0.003	30.712	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.858	-0.919	32.189	0.014	0.014	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.063	-0.015	30.098	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.825	-0.921	25.677	0.041	0.041	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.027	-0.033	28.507	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.030	0.032	30.942	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.031	-0.010	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.017	0.002	25.804	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.041	-0.024	27.812	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.869	0.945	28.637	0.036	0.036	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.002	0.011	27.168	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.046	-0.009	22.933	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.974	0.983	16.317	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.040	-0.004	21.228	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.026	-0.014	16.990	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.050	0.028	18.827	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.050	0.046	20.102	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.001	0.007	21.769	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.028	0.009	19.544	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.033	-0.005	21.867	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.001	-0.019	23.997	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.805	0.900	24.790	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.848	0.899	21.473	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.034	0.012	26.359	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.058	-0.023	29.438	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.792	-0.895	26.568	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.008	0.011	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.832	-0.943	26.354	-0.098	-0.098	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.056	0.025	29.065	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.069	-0.027	23.783	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.064	-0.022	24.085	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.039	-0.016	23.131	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.869	-0.935	23.915	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.891	0.961	26.949	0.103	0.103	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.056	0.027	30.588	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.025	-0.021	29.118	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.032	-0.008	28.847	0.009	0.009	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.866	-0.931	31.348	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.087	-0.034	34.790	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.003	-0.020	31.146	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.022	0.018	32.052	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.007	0.017	35.382	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.937	0.968	36.316	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.034	-0.020	32.858	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.009	0.011	36.668	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.945	-0.954	40.250	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.109	-0.064	39.471	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.978	-0.995	42.218	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.062	-0.032	39.651	0.004	0.004	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.025	-0.005	38.919	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.026	0.007	33.370	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.857	-0.916	33.226	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.000	-0.004	33.694	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.008	-0.011	35.575	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.052	-0.023	28.333	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.017	0.007	30.852	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.847	-0.912	31.916	0.022	0.022	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.021	0.010	31.915	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.703	0.825	24.417	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.002	0.002	29.098	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.060	-0.032	31.322	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.774	0.883	27.822	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.020	-0.001	25.817	0.009	0.009	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.043	-0.035	28.742	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.821	-0.891	31.369	0.079	0.079	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.022	-0.022	25.467	0.005	0.005	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.013	0.009	28.627	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.054	-0.029	30.292	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.051	-0.019	30.725	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.036	-0.002	26.602	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.007	0.000	29.555	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.909	0.963	31.452	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	256	LYS	1	1.000	0.995	34.472	-0.026	-0.026	0.000	0.000	0.000	0.000

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