FMO DATABASE

FMODB ID: JQRJ9

Calculation Name: 2I5G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HTG8

Base Structure: X-ray

Registration Date: 2023-09-23

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5213968.530128
FMO2-HF: Nuclear repulsion	5086306.725232
FMO2-HF: Total energy	-127661.804896
FMO2-MP2: Total energy	-128031.523899

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:LEU)

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

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.
-10.646	-5.407	3.832	-4.225	-4.846	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	PRO	0	0.030	-0.004	3.685	-2.512	-0.425	-0.008	-1.189	-0.889	0.005
4	A	5	ALA	0	-0.008	0.010	6.161	0.575	0.575	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.823	-0.884	2.327	-10.927	-8.675	3.833	-2.829	-3.256	-0.027
6	A	7	LEU	0	-0.001	0.011	3.495	0.725	1.243	0.009	-0.164	-0.363	-0.001
7	A	8	HIS	0	0.022	0.013	4.432	0.765	0.850	-0.001	-0.011	-0.073	0.000
8	A	9	ALA	0	-0.016	0.002	6.897	0.322	0.322	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.847	-0.904	5.820	0.791	0.791	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.022	-0.019	7.599	0.224	0.224	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.033	-0.006	9.419	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.008	0.012	12.684	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.036	-0.033	14.473	0.030	0.030	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.738	-0.838	18.244	-0.224	-0.224	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.037	0.012	21.073	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.091	-0.045	23.917	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.005	0.021	22.703	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.027	-0.019	27.139	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.016	0.008	27.745	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.816	0.901	29.852	0.114	0.114	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.058	0.021	29.923	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.041	-0.029	30.595	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.809	0.872	27.491	0.129	0.129	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.884	-0.929	27.285	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.039	-0.018	25.490	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.009	-0.010	24.632	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.800	-0.896	23.051	-0.185	-0.185	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.720	-0.847	21.681	-0.314	-0.314	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.039	-0.020	20.312	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.806	0.909	16.413	0.235	0.235	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.791	0.910	17.100	0.301	0.301	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.004	0.009	16.217	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.007	-0.001	13.693	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.020	0.000	14.763	0.022	0.022	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.022	0.030	14.918	0.034	0.034	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.015	-0.004	17.220	0.035	0.035	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.031	0.013	20.347	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.002	0.002	23.127	0.020	0.020	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.062	-0.020	26.368	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.033	0.000	28.769	0.012	0.012	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.024	-0.015	32.108	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.004	0.007	35.247	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.026	-0.013	36.707	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.012	-0.013	38.744	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.828	-0.888	40.486	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.060	0.030	43.190	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.027	0.013	44.200	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.018	0.002	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.016	-0.010	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.033	0.015	38.995	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.024	0.011	39.929	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.029	-0.002	41.183	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.039	-0.025	37.733	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.014	0.023	36.145	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.056	-0.035	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.037	-0.024	38.597	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.002	-0.009	33.271	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.058	0.021	33.736	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.757	0.864	35.237	0.069	0.069	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.024	0.014	32.707	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.055	0.026	29.286	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.927	0.965	30.953	0.054	0.054	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.849	-0.902	32.992	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.024	-0.014	28.727	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.017	0.024	27.956	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.832	-0.889	26.596	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.008	0.008	23.571	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.015	-0.007	23.105	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.011	-0.008	23.342	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.006	0.003	26.283	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.054	-0.014	23.950	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.827	0.910	27.112	0.036	0.036	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.026	0.003	27.157	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.006	-0.018	22.593	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.001	0.000	22.199	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.757	-0.850	23.046	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.025	0.021	18.473	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.846	0.918	18.071	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.873	0.932	18.750	0.025	0.025	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.011	0.001	19.947	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.841	0.915	10.527	0.291	0.291	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.857	-0.922	16.083	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.062	-0.031	17.631	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.004	0.019	17.026	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.810	0.902	18.073	0.079	0.079	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.023	-0.025	19.022	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.008	-0.023	21.129	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.040	-0.033	23.168	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.001	0.017	25.944	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.009	-0.017	27.568	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.085	0.038	31.087	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.044	-0.022	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.042	0.014	32.544	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.014	-0.016	35.437	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.046	0.038	38.997	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.033	-0.003	40.755	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.024	0.026	40.846	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.011	-0.031	38.735	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.843	-0.926	44.367	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.875	-0.934	47.748	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.064	-0.036	48.228	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.044	0.016	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.038	0.020	45.081	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.033	-0.029	44.037	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.017	0.018	39.693	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.800	-0.884	39.877	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.005	0.005	40.546	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.009	-0.015	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.897	0.974	32.136	0.025	0.025	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.080	-0.039	36.180	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.022	-0.011	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.061	-0.036	33.721	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.035	-0.007	32.270	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.016	0.002	30.703	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.010	-0.003	26.925	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.001	0.003	31.640	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.068	-0.021	34.004	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.049	0.024	35.538	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.059	-0.024	38.773	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.061	0.023	35.795	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.029	0.028	38.979	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.081	-0.064	41.357	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.036	-0.018	44.538	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.012	-0.011	42.850	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.026	0.012	46.593	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.012	0.029	42.642	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.078	0.034	44.570	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.019	-0.016	44.357	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.071	0.033	41.329	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.066	-0.010	38.569	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.022	-0.009	38.010	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.804	-0.885	43.343	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.945	0.969	46.207	0.032	0.032	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.771	-0.898	43.819	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.019	-0.018	46.668	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.018	0.028	46.089	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.087	-0.045	42.739	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.041	-0.036	45.900	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.017	-0.007	47.873	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.067	0.035	46.955	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.048	0.006	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.779	0.873	43.919	0.017	0.017	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.916	-0.953	44.702	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.010	0.009	41.534	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	-0.009	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.022	-0.009	40.160	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.767	-0.854	41.660	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.044	-0.029	36.373	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.046	-0.024	36.900	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.728	0.835	37.818	0.014	0.014	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.041	-0.019	37.601	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.041	0.035	34.553	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.076	-0.045	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.001	0.017	27.665	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.015	0.004	32.316	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.700	-0.835	31.458	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.020	-0.009	32.907	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.049	-0.031	30.893	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.043	-0.022	33.156	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.025	0.000	36.564	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.006	0.016	38.517	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.081	0.040	39.633	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.881	0.937	40.700	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.021	-0.004	41.793	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.027	-0.041	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.918	-0.956	38.451	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.794	-0.896	39.949	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.023	-0.018	37.056	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.035	-0.018	34.832	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.038	-0.012	37.371	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.857	-0.902	40.420	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.028	-0.006	36.346	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.809	0.899	37.591	0.010	0.010	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.798	0.891	31.802	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.031	0.023	29.318	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.016	0.010	31.532	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.056	-0.018	28.193	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.047	0.020	29.342	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.007	-0.034	26.912	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	181	HIS	1	0.846	0.919	26.086	0.091	0.091	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.003	0.009	27.506	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.047	0.016	26.261	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.071	0.045	27.473	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.008	-0.011	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.038	0.032	32.685	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.077	-0.030	27.015	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.766	0.856	31.646	0.104	0.104	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.844	-0.904	34.448	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.064	-0.026	35.623	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.016	-0.008	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.765	0.869	30.573	0.105	0.105	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.094	-0.047	32.622	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.821	0.921	31.890	0.066	0.066	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.033	0.006	32.869	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.778	-0.879	32.002	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.884	-0.948	32.632	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.809	-0.894	34.485	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.024	-0.015	28.341	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.897	0.924	30.042	0.015	0.015	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.014	0.010	31.564	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.018	-0.002	29.797	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.016	0.021	27.857	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.864	-0.911	29.463	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.775	0.883	32.216	0.020	0.020	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.012	0.007	29.204	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.011	-0.003	29.362	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.030	-0.026	21.193	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.008	-0.003	25.267	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.019	0.016	23.305	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.005	0.008	22.396	0.006	0.006	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.024	-0.004	23.288	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.005	-0.003	21.527	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.007	-0.003	25.557	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.065	0.026	29.154	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.082	-0.044	30.767	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.016	0.015	30.922	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.069	0.056	26.313	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.833	0.904	27.803	0.139	0.139	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.841	0.899	27.115	0.181	0.181	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.001	0.016	31.606	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.022	-0.022	30.682	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.910	-0.937	30.627	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.089	-0.053	26.786	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.027	-0.043	23.294	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.022	-0.003	17.351	0.018	0.018	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.703	-0.843	18.472	-0.393	-0.393	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.783	-0.840	20.588	-0.173	-0.173	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.037	-0.042	20.251	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.029	0.013	17.759	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.825	-0.884	19.537	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.012	0.003	22.303	0.020	0.020	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.013	-0.007	18.013	0.015	0.015	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.823	-0.908	17.995	-0.214	-0.214	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.088	-0.072	20.896	0.020	0.020	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.013	-0.002	23.677	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.004	0.002	17.050	0.012	0.012	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.076	-0.038	22.161	0.022	0.022	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.048	-0.008	24.261	0.012	0.012	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.046	-0.018	24.158	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.028	0.019	22.559	0.011	0.011	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.786	-0.901	16.205	0.040	0.040	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.892	-0.936	18.401	0.035	0.035	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.011	0.009	20.775	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.023	0.018	19.279	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.034	0.018	19.093	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.002	0.012	17.037	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.049	0.022	20.116	0.021	0.021	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.048	-0.050	21.332	0.018	0.018	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.793	-0.909	23.930	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	251	PHE	0	0.002	0.002	21.119	0.012	0.012	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.012	0.006	26.851	0.007	0.007	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.011	-0.015	24.732	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.063	0.027	29.123	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.021	0.014	32.075	0.013	0.013	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.044	0.011	34.971	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.007	-0.002	37.890	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.854	-0.929	40.841	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.003	0.005	34.254	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	PHE	0	0.038	0.013	33.864	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.806	-0.862	39.128	-0.069	-0.069	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.008	0.025	38.614	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.031	0.015	35.618	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.073	-0.044	39.994	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	HIS	1	0.820	0.911	42.315	0.065	0.065	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.695	-0.820	45.035	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.822	0.906	45.712	0.047	0.047	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.017	0.025	44.424	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.037	-0.039	45.408	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.014	0.008	48.759	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.791	0.851	49.100	0.043	0.043	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.775	0.853	42.876	0.070	0.070	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.006	0.007	43.660	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.017	0.006	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASN	0	0.009	-0.005	42.008	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.068	0.049	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.020	0.012	37.906	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.847	0.898	36.358	0.106	0.106	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.032	0.047	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.026	-0.021	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.006	0.007	25.450	0.011	0.011	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.055	0.030	23.345	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.028	-0.019	23.889	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.025	0.007	20.561	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.003	0.003	17.483	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.861	0.918	20.676	0.243	0.243	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.039	-0.032	22.374	0.024	0.024	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.036	0.006	20.586	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.029	-0.004	18.821	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.830	-0.890	17.468	-0.360	-0.360	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.001	-0.006	15.207	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.006	0.001	11.367	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.035	0.007	11.879	-0.178	-0.178	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.036	-0.010	14.422	0.016	0.016	0.000	0.000	0.000	0.000
294	A	295	THR	0	0.009	-0.022	8.315	0.084	0.084	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.935	-0.973	9.885	-1.090	-1.090	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.067	-0.036	10.835	0.063	0.063	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.041	0.000	12.481	0.069	0.069	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.007	0.012	5.463	0.051	0.051	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.750	0.870	9.915	0.617	0.617	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.746	0.854	11.967	0.367	0.367	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.009	0.011	12.420	0.072	0.072	0.000	0.000	0.000	0.000
302	A	303	MET	0	-0.031	0.010	12.161	0.077	0.077	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.021	0.006	9.370	-0.103	-0.103	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.809	-0.917	4.264	0.419	0.716	-0.001	-0.032	-0.265	0.000
305	A	306	ARG	1	0.858	0.915	7.433	-0.205	-0.205	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.014	-0.016	9.984	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.046	0.018	9.139	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.746	0.858	6.366	-0.243	-0.243	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.787	0.888	11.176	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.020	0.010	14.644	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	312	MET	0	0.005	-0.001	11.728	0.027	0.027	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.046	0.011	14.415	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.884	-0.934	11.688	0.090	0.090	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.054	-0.057	16.020	0.055	0.055	0.000	0.000	0.000	0.000
315	A	316	TRP	0	-0.034	-0.013	18.941	0.025	0.025	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.015	-0.010	18.076	0.014	0.014	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.928	0.970	18.868	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.025	0.010	22.000	0.009	0.009	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.010	-0.008	23.246	0.004	0.004	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.889	0.953	21.964	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.860	-0.927	25.966	0.013	0.013	0.000	0.000	0.000	0.000
322	A	323	VAL	0	0.007	0.006	28.563	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	TRP	0	-0.031	-0.020	26.260	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.004	0.029	30.518	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.975	-0.992	26.994	0.010	0.010	0.000	0.000	0.000	0.000

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