FMO DATABASE

FMODB ID: JL5G9

Calculation Name: 3I47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I47

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZUH0

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3184410.136106
FMO2-HF: Nuclear repulsion	3083911.376747
FMO2-HF: Total energy	-100498.759359
FMO2-MP2: Total energy	-100789.01237

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:SER)

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

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.
-0.49	2.086	0.084	-0.982	-1.677	0.005

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

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 : -0.023

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	SER	0	-0.007	-0.004	3.127	0.008	2.367	0.084	-0.947	-1.496	0.005
4	A	5	ASP	-1	-0.747	-0.854	4.600	-1.236	-1.019	0.000	-0.035	-0.181	0.000
5	A	6	LEU	0	-0.032	-0.012	7.976	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.044	-0.013	5.875	0.305	0.305	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.001	-0.022	8.946	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.923	-0.953	10.902	0.370	0.370	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.004	-0.001	13.287	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.017	-0.004	15.602	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.902	-0.955	19.149	0.100	0.100	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.977	0.994	22.342	-0.167	-0.167	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.026	0.019	20.229	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.003	0.007	17.863	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.019	-0.018	15.212	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.006	-0.001	13.700	0.077	0.077	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.052	-0.021	11.559	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.019	0.005	11.363	0.053	0.053	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.008	-0.017	6.974	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.848	0.915	9.773	0.079	0.079	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.004	-0.011	11.006	0.048	0.048	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.042	-0.026	12.818	0.068	0.068	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.974	0.990	13.601	0.498	0.498	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.001	-0.001	16.179	0.042	0.042	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.005	0.000	14.202	0.025	0.025	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.022	0.016	16.447	0.043	0.043	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.001	-0.014	17.319	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.730	-0.845	15.736	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.068	0.030	18.016	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.002	0.007	10.671	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.040	0.017	12.626	0.064	0.064	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.016	-0.011	14.423	0.065	0.065	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.016	-0.014	15.419	0.030	0.030	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.930	-0.969	9.380	0.458	0.458	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.041	-0.032	13.468	0.047	0.047	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.944	0.982	15.816	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.025	0.026	13.905	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.932	0.966	7.991	-1.151	-1.151	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.016	0.012	15.102	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.919	-0.957	18.691	0.289	0.289	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.014	-0.016	16.158	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.001	0.005	18.080	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.020	-0.027	19.601	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.049	-0.025	21.811	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.846	-0.907	19.356	0.341	0.341	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.039	-0.034	22.070	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.064	-0.028	21.188	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.049	-0.009	19.653	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.793	0.874	22.835	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.015	-0.002	24.005	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.016	0.013	19.666	0.020	0.020	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.002	-0.002	19.271	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.007	0.002	17.981	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.970	0.975	14.372	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.023	-0.004	15.065	0.021	0.021	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.008	0.006	10.621	0.025	0.025	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.005	-0.007	14.422	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.924	0.953	16.093	0.281	0.281	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.002	0.010	18.834	0.032	0.032	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.005	0.028	18.527	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.006	-0.029	18.697	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.016	-0.008	20.605	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.010	0.014	22.201	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.008	0.018	21.806	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.860	-0.952	17.301	-0.241	-0.241	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.018	-0.007	20.178	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.023	0.000	17.940	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.053	-0.037	19.220	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.013	0.007	20.859	0.017	0.017	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.056	-0.025	23.842	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.048	-0.030	21.685	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.002	0.008	24.160	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.032	-0.018	26.038	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.067	-0.036	27.624	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.046	0.006	22.974	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.015	-0.012	29.102	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.962	-0.994	31.135	0.021	0.021	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.891	-0.954	31.292	0.059	0.059	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.829	-0.916	27.325	0.028	0.028	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.030	-0.003	27.185	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.060	-0.008	28.471	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.934	-0.969	25.864	0.094	0.094	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.850	-0.927	22.870	0.031	0.031	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.008	-0.012	24.260	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.014	-0.007	26.734	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.057	-0.003	19.796	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.038	0.005	22.893	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.000	-0.009	23.921	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.024	-0.028	24.246	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.016	0.003	19.697	0.012	0.012	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.028	-0.004	23.110	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.007	0.021	25.839	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.024	0.005	23.736	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.026	-0.009	21.926	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.117	-0.062	25.145	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.037	-0.023	28.384	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.007	0.012	25.583	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.009	-0.008	27.530	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.785	0.910	23.806	-0.226	-0.226	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.006	0.003	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.001	0.014	24.109	0.011	0.011	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.007	-0.004	23.787	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.022	0.015	22.432	0.013	0.013	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.028	-0.004	19.210	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.014	-0.024	21.116	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.080	0.027	17.925	0.025	0.025	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.005	-0.005	22.544	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.032	-0.030	23.842	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.046	0.024	23.105	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.048	-0.041	24.667	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.058	0.037	25.186	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.047	0.004	24.271	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.027	0.009	22.588	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.002	-0.005	23.359	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.007	-0.003	26.691	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.001	-0.016	20.209	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.026	-0.012	24.564	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.004	0.005	26.385	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.055	-0.022	26.132	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.067	-0.019	24.290	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.807	-0.882	27.003	0.081	0.081	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.053	-0.023	28.196	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.033	0.027	26.809	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.023	-0.012	25.666	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.006	0.006	25.694	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.011	0.015	25.334	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.038	-0.036	27.294	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.033	-0.043	27.486	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.106	-0.035	26.564	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.876	0.936	26.800	0.098	0.098	0.000	0.000	0.000	0.000
131	A	132	PHE	0	0.042	0.019	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.067	-0.026	29.457	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.055	0.023	29.776	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.043	0.003	29.223	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.827	-0.925	29.571	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.047	0.030	32.876	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.841	0.927	33.921	0.050	0.050	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.039	-0.021	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.010	0.014	34.174	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.001	0.011	30.653	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.024	-0.009	34.011	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.012	0.020	31.888	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.011	-0.004	32.852	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.057	0.035	27.707	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.005	-0.007	27.599	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.034	-0.016	30.279	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.009	0.013	32.701	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.005	-0.005	30.100	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.050	0.022	31.413	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.028	-0.018	33.561	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.910	0.960	32.058	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.019	0.001	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.011	0.006	34.795	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.015	0.014	37.561	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.912	-0.973	40.028	0.010	0.010	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.907	0.947	41.976	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.047	0.024	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.056	0.032	37.461	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.959	0.978	38.502	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.032	-0.015	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.007	0.001	35.743	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.029	-0.020	34.054	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.059	-0.028	37.403	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.030	-0.037	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.017	0.027	35.061	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.909	-0.938	35.328	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.047	-0.030	31.611	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.003	-0.002	32.700	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.845	-0.928	32.475	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.077	0.035	30.362	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.020	0.005	32.111	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.913	0.958	35.717	0.020	0.020	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.027	-0.001	32.069	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.014	0.000	34.071	0.005	0.005	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.079	-0.029	35.195	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.059	-0.040	36.631	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.004	0.011	36.027	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.040	0.002	30.234	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.023	-0.011	29.128	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.047	0.009	31.299	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.023	-0.011	30.062	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.016	0.001	30.418	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.003	0.003	27.560	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.033	-0.004	29.222	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.744	-0.864	25.879	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.933	-0.961	24.437	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.054	-0.022	24.390	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.010	0.018	22.289	0.012	0.012	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.018	0.000	17.662	0.018	0.018	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.840	-0.935	21.517	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.043	-0.020	23.900	0.013	0.013	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.021	-0.006	22.171	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.010	-0.002	18.989	0.014	0.014	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.956	0.980	23.096	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.031	0.026	26.681	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.010	-0.005	23.872	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.054	0.022	24.529	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.048	-0.023	26.615	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.010	0.005	28.673	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.069	-0.036	26.340	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.026	0.024	28.436	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.003	0.017	31.246	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.013	-0.004	33.046	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.038	0.017	31.162	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.891	-0.961	32.916	0.117	0.117	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.012	-0.012	35.435	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.006	0.019	31.396	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.929	0.966	30.091	-0.134	-0.134	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.035	-0.026	33.741	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.021	-0.016	36.751	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.808	0.921	29.233	-0.108	-0.108	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.013	0.005	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.024	-0.016	37.257	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.008	-0.001	37.879	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.002	-0.009	33.132	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.030	-0.001	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.006	-0.013	41.879	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.023	0.026	41.401	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.059	-0.038	42.356	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.885	0.967	44.395	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.955	0.977	48.290	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.024	0.010	50.034	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.874	-0.943	52.848	0.031	0.031	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.911	-0.977	54.816	0.028	0.028	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.991	-0.988	52.832	0.040	0.040	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.030	0.021	47.819	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.017	0.012	51.000	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.962	0.985	52.665	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.033	0.029	43.798	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.029	-0.023	47.312	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.003	-0.002	48.768	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.054	-0.037	49.975	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.037	0.021	43.019	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.019	-0.009	45.834	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.029	-0.017	47.385	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	HIS	0	0.041	0.018	44.509	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.848	0.921	39.515	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.919	0.965	44.799	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.010	0.017	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.037	-0.011	42.606	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.820	-0.919	41.452	0.074	0.074	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.767	-0.880	36.396	0.084	0.084	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.031	-0.012	40.658	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.018	-0.025	43.458	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.846	-0.908	39.927	0.062	0.062	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.001	-0.014	41.763	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.056	-0.027	42.482	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.954	0.986	44.506	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.036	0.027	42.144	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.029	-0.011	44.169	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.069	-0.045	45.444	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.027	-0.008	47.041	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.873	0.948	45.394	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.926	-0.959	43.117	0.045	0.045	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.036	-0.032	36.310	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.015	0.012	37.267	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.003	-0.023	36.877	0.006	0.006	0.000	0.000	0.000	0.000
258	A	259	TRP	0	-0.039	0.009	33.542	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	ASN	0	0.007	-0.011	32.021	0.016	0.016	0.000	0.000	0.000	0.000

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