FMO DATABASE

FMODB ID: 226KR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3320739.819927
FMO2-HF: Nuclear repulsion	3222164.451319
FMO2-HF: Total energy	-98575.368608
FMO2-MP2: Total energy	-98864.855449

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.
-11.247	-2.462	4.937	-5.661	-8.062	-0.042

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 : -0.055 / q_NPA : -0.025

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	-0.001	3.784	-0.547	0.876	-0.024	-0.520	-0.879	0.001
4	A	5	LEU	0	0.016	0.009	6.060	-0.330	-0.330	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.036	-0.012	9.827	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.046	0.021	12.166	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.039	-0.007	15.329	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.037	0.030	18.682	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.043	0.011	21.752	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.036	-0.017	24.016	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	CYS	0	0.014	0.020	19.916	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.034	0.015	21.339	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.860	0.936	16.491	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.015	0.007	17.068	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.016	0.006	18.429	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.028	0.014	13.353	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.008	0.005	12.190	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.009	-0.006	14.493	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.025	0.001	16.216	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.073	-0.033	10.088	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.015	-0.006	10.747	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.017	0.000	12.700	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.008	-0.007	16.203	0.019	0.019	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.062	-0.012	12.263	0.033	0.033	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.009	-0.020	12.431	0.042	0.042	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.772	0.873	10.773	-0.382	-0.382	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.031	0.009	16.507	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.001	0.003	18.892	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.006	0.034	19.958	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	TRP	0	0.039	0.002	14.938	0.045	0.045	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.008	-0.014	18.272	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.001	0.003	21.109	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.008	0.013	22.977	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.039	-0.030	25.556	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.023	0.032	22.335	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.917	-0.956	21.870	0.144	0.144	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.848	0.927	13.382	-0.431	-0.431	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.991	0.986	16.047	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.050	-0.035	11.233	0.036	0.036	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.037	0.005	10.492	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.785	-0.861	6.855	0.422	0.422	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.027	-0.020	6.971	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.027	0.020	6.714	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.022	-0.006	6.336	0.188	0.188	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.005	-0.007	7.684	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.957	-0.993	9.024	-0.395	-0.395	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.028	-0.008	3.666	-0.559	-0.269	0.003	-0.041	-0.252	0.000
48	A	49	LEU	0	0.035	0.019	4.064	-0.101	0.255	0.000	-0.096	-0.260	0.000
49	A	50	ILE	0	-0.030	-0.005	2.303	-7.732	-4.881	2.997	-2.504	-3.343	-0.022
50	A	51	GLU	-1	-0.933	-0.960	3.199	2.975	3.936	0.012	-0.223	-0.751	0.000
51	A	52	ILE	0	0.018	-0.001	5.177	0.348	0.271	-0.001	-0.016	0.094	0.000
52	A	53	THR	0	-0.039	-0.032	8.295	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.877	-0.933	11.273	0.194	0.194	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.019	-0.004	14.172	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.000	0.001	16.512	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.017	-0.015	20.021	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.049	0.025	20.802	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.071	-0.040	22.540	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.008	-0.009	24.330	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.000	-0.014	19.050	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.010	0.007	23.143	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.020	0.024	25.112	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.047	-0.035	27.050	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.007	0.024	28.957	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.924	-0.971	29.921	0.071	0.071	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.008	-0.004	30.070	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.026	-0.015	31.158	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.020	-0.009	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.024	0.004	26.294	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.875	-0.944	23.803	0.136	0.136	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.937	-0.986	23.023	0.097	0.097	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.006	-0.011	23.573	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.038	0.024	18.945	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.037	0.006	18.229	0.026	0.026	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.013	0.002	18.261	0.016	0.016	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.030	0.022	19.646	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.012	-0.022	14.785	0.026	0.026	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.063	-0.026	14.013	0.046	0.046	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.045	-0.004	14.959	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.920	-0.951	15.419	0.263	0.263	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.096	-0.052	10.865	0.037	0.037	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.920	-0.943	8.231	0.538	0.538	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.049	-0.042	6.217	0.129	0.129	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.861	-0.937	2.477	-3.001	-0.428	1.952	-2.220	-2.305	-0.021
85	A	86	CYS	0	-0.100	-0.046	4.267	-0.868	-0.694	0.000	-0.024	-0.151	0.000
86	A	87	ILE	0	0.018	0.001	6.999	0.177	0.177	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.042	0.024	7.770	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.023	0.037	10.810	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.010	-0.016	14.461	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.008	0.002	16.648	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.830	-0.926	19.977	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.020	0.001	23.190	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.070	-0.025	24.900	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.091	-0.049	26.517	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.040	0.026	23.359	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.808	-0.920	25.475	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.887	0.956	26.722	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.004	-0.020	22.311	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.052	0.025	21.208	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.004	0.005	23.161	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.020	0.021	18.788	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.023	-0.028	17.777	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.031	-0.022	18.953	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.016	0.013	21.210	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.005	0.005	15.170	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.022	0.005	15.995	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.859	-0.910	17.676	0.029	0.029	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.022	0.016	14.776	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.129	-0.063	15.547	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.948	0.974	8.755	-0.370	-0.370	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.005	-0.003	7.826	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.010	0.008	9.767	0.121	0.121	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.048	0.033	8.944	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.000	-0.018	11.549	0.070	0.070	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.003	0.011	13.825	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.033	-0.026	15.491	0.024	0.024	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.068	0.010	19.120	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.028	-0.021	20.657	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.066	0.039	22.459	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.828	-0.883	25.176	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.025	-0.023	27.647	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.027	-0.004	27.137	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.917	-0.951	29.164	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.044	-0.012	31.148	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.867	0.931	31.548	0.006	0.006	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.014	0.006	34.258	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.074	-0.027	29.588	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.034	-0.023	30.167	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.009	-0.006	24.511	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.907	-0.943	26.862	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.041	-0.012	20.725	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.892	-0.939	22.082	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.917	0.970	23.586	0.064	0.064	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.006	-0.004	21.339	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.830	-0.924	17.742	-0.197	-0.197	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.087	-0.033	20.419	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.090	-0.050	22.885	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.041	-0.035	19.318	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.025	0.001	19.018	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.034	-0.016	13.957	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.031	0.024	12.641	0.017	0.017	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.027	0.002	14.689	0.036	0.036	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.002	-0.004	13.058	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.002	0.000	16.364	0.026	0.026	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.061	-0.012	15.957	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.040	-0.005	19.354	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.050	0.039	18.483	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.068	-0.074	19.703	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.871	0.942	22.548	0.049	0.049	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.015	-0.002	18.414	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.023	0.013	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.072	0.018	17.915	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.011	0.009	13.642	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.035	0.013	13.167	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.020	0.016	12.912	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.004	0.008	10.635	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.024	0.004	8.887	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.015	-0.016	8.150	-0.264	-0.264	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.002	-0.017	8.887	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.015	-0.010	4.710	-0.043	0.032	-0.001	-0.003	-0.071	0.000
161	A	162	LEU	0	-0.021	0.003	4.253	-1.006	-0.847	-0.001	-0.014	-0.144	0.000
162	A	163	HIS	0	-0.031	-0.006	5.720	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.047	0.002	5.856	0.431	0.431	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.030	0.002	6.248	0.067	0.067	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.011	-0.001	8.152	0.150	0.150	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.904	0.974	11.707	0.059	0.059	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.042	0.018	13.284	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.876	0.942	16.153	0.058	0.058	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.024	0.022	19.886	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.040	0.020	21.780	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.895	0.942	24.099	0.038	0.038	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.029	0.019	26.772	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.033	-0.013	29.798	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.066	0.039	31.145	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.045	0.021	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.054	0.022	37.556	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.004	0.007	38.943	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.082	0.032	36.035	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.061	-0.035	30.905	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.030	-0.017	34.480	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.053	0.034	35.024	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.013	0.005	29.923	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.007	-0.012	31.033	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.907	-0.944	32.440	0.023	0.023	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.053	-0.015	30.705	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.903	-0.974	25.613	0.030	0.030	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.001	-0.011	28.723	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.005	0.008	31.136	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.040	-0.017	26.282	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.028	0.012	26.040	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.039	-0.019	27.943	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.845	0.932	28.621	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.001	0.013	27.153	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.047	-0.007	22.840	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.946	0.970	16.544	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.039	-0.006	21.209	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.039	-0.028	17.208	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.062	0.041	18.771	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.044	0.045	20.342	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.016	0.007	22.097	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.003	-0.011	19.808	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.012	0.026	22.252	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.002	-0.003	24.257	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.892	0.947	25.191	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.865	0.929	21.881	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.008	0.005	26.747	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.056	-0.022	29.686	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.877	-0.960	27.186	0.054	0.054	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.001	0.008	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.822	-0.924	26.388	0.107	0.107	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.075	0.028	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.050	-0.010	23.839	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.041	-0.062	24.841	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.007	-0.033	23.207	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.863	-0.941	24.078	0.125	0.125	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.864	0.922	26.992	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.045	0.023	30.435	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.005	-0.007	28.927	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.013	0.015	28.218	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.876	-0.934	31.329	0.073	0.073	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.065	-0.022	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.025	-0.032	31.144	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.019	0.016	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.012	0.022	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.922	0.968	37.204	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.017	-0.018	33.228	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.017	0.016	37.047	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.947	-0.956	40.515	0.027	0.027	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.104	-0.060	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.972	-0.994	42.629	0.022	0.022	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.057	-0.030	40.109	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.016	0.004	39.276	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.012	0.004	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.838	-0.897	33.489	0.035	0.035	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.036	-0.029	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.003	-0.007	35.667	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.024	-0.020	28.862	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.013	-0.001	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.889	-0.943	31.843	0.006	0.006	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.035	0.014	31.973	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.733	0.861	24.448	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.032	0.012	28.827	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.000	0.002	31.023	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.891	0.970	27.323	0.024	0.024	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.029	-0.004	25.680	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.028	-0.014	28.212	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.915	-0.963	30.612	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.037	-0.026	24.854	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.006	-0.002	27.860	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.031	-0.030	29.408	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.063	-0.020	29.759	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.031	0.004	25.781	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.023	0.011	28.800	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.923	0.963	30.610	0.048	0.048	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.978	0.995	33.714	0.020	0.020	0.000	0.000	0.000	0.000

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