FMO DATABASE

FMODB ID: 8963Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5196670.125354
FMO2-HF: Nuclear repulsion	5069011.346838
FMO2-HF: Total energy	-127658.778516
FMO2-MP2: Total energy	-128028.717499

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.
-9.483	-1.599	0.984	-4.242	-4.627	-0.015

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 : 0.028 / q_NPA : 0.017

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	0.048	0.012	3.805	-2.793	-0.408	-0.013	-1.297	-1.075	0.007
4	A	5	ALA	0	-0.008	-0.014	5.428	0.752	0.752	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.861	-0.920	2.386	-8.235	-4.572	0.952	-2.342	-2.273	-0.019
6	A	7	LEU	0	0.001	0.012	3.475	0.392	0.930	0.009	-0.116	-0.431	0.000
7	A	8	HIS	0	0.012	0.011	4.109	0.754	0.871	0.000	-0.025	-0.093	0.000
8	A	9	ALA	0	-0.009	-0.002	7.227	0.340	0.340	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.960	-0.973	5.325	0.513	0.513	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.004	-0.007	7.334	0.267	0.267	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.048	-0.027	9.235	0.041	0.041	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.014	0.041	11.938	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.023	-0.042	14.238	0.052	0.052	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.736	-0.836	17.899	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.003	-0.018	20.580	0.023	0.023	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.099	-0.069	23.574	0.022	0.022	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.018	0.033	22.363	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.033	-0.014	26.814	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.041	0.019	28.019	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.875	0.938	30.021	0.115	0.115	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.031	0.000	29.219	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.019	-0.018	30.622	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.865	0.894	28.190	0.126	0.126	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.866	-0.927	26.412	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.039	-0.008	25.532	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.032	-0.033	24.748	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.860	-0.937	23.241	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.748	-0.872	21.829	-0.311	-0.311	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.052	-0.026	20.381	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.855	0.942	16.388	0.259	0.259	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.907	0.970	17.202	0.345	0.345	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.006	0.012	15.969	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.018	-0.007	13.596	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.001	-0.008	14.317	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.019	0.004	14.772	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.004	-0.007	17.095	0.040	0.040	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.039	0.019	20.021	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.004	0.028	22.745	0.022	0.022	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.047	-0.018	25.997	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.018	0.005	28.435	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.005	0.004	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.025	-0.030	34.860	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.031	0.003	36.413	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.038	0.011	38.486	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.833	-0.915	40.128	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.058	0.044	43.022	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.066	0.029	43.826	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.015	0.013	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.031	-0.020	44.268	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.051	0.020	38.848	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.000	-0.002	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.019	-0.014	40.914	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.025	-0.004	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.008	0.034	36.112	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.052	-0.012	36.908	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.039	-0.035	38.300	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.001	-0.017	33.164	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.053	0.033	33.652	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.865	0.947	34.877	0.071	0.071	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.034	0.029	32.274	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.049	0.035	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.917	0.944	31.116	0.066	0.066	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.919	-0.967	33.313	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.067	-0.014	29.005	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.035	0.027	28.252	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.846	-0.920	26.713	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.016	-0.006	23.858	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.008	0.004	23.203	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.040	-0.016	23.364	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.002	-0.007	25.887	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.017	0.006	23.730	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.842	0.905	26.744	0.060	0.060	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.052	0.037	26.896	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.007	-0.016	22.037	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.016	-0.017	21.846	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.804	-0.890	22.947	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.007	-0.001	18.171	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.950	0.980	17.992	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.958	0.988	18.676	0.057	0.057	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.029	-0.002	19.881	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.901	0.970	11.268	0.421	0.421	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.991	-0.985	16.233	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.031	-0.021	17.473	0.026	0.026	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.033	-0.001	17.270	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.838	0.919	18.287	0.114	0.114	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.010	-0.011	19.146	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.017	-0.027	20.809	0.021	0.021	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.028	-0.028	22.832	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.015	0.002	25.386	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.021	-0.043	27.188	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.068	0.034	30.691	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.025	-0.013	31.659	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.057	0.003	32.097	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.027	0.008	35.155	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.064	0.049	38.675	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.012	-0.007	40.511	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.021	0.031	40.621	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.032	-0.035	38.473	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.909	-0.960	43.950	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.860	-0.919	47.193	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.065	-0.048	47.661	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.032	0.007	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.028	0.010	44.919	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.005	-0.018	43.571	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.015	0.021	39.192	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.904	-0.963	39.529	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.015	0.001	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.019	-0.017	37.800	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.930	1.004	32.009	0.052	0.052	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.028	-0.012	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.064	-0.025	37.278	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.055	-0.029	33.080	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.027	0.006	31.933	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.019	-0.002	30.255	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.019	-0.014	26.614	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.007	0.004	31.262	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.070	-0.017	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.044	0.022	35.109	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.071	-0.035	38.150	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.071	0.026	35.646	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.002	0.010	38.788	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.060	-0.063	41.048	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.039	-0.013	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.059	-0.028	42.165	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.004	0.008	45.931	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.013	0.013	42.079	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.106	0.045	43.593	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.103	0.004	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.060	0.017	40.839	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	CYS	0	0.004	0.007	38.283	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.051	-0.023	37.361	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.924	-0.975	43.015	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.938	0.976	45.585	0.040	0.040	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.739	-0.903	42.940	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.031	-0.055	46.252	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.044	0.042	45.294	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.087	-0.038	42.336	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.045	-0.033	45.296	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.033	-0.002	47.409	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.053	0.022	46.988	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.050	0.000	44.731	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.871	0.934	43.582	0.030	0.030	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.947	-0.963	44.468	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.014	-0.005	41.033	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.023	-0.010	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.021	0.015	39.679	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.737	-0.836	40.915	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.037	-0.015	36.040	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.044	-0.024	36.264	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.782	0.861	36.899	0.029	0.029	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.032	-0.015	37.080	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.026	0.025	34.117	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.068	-0.043	32.921	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.030	0.001	27.140	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.016	0.009	31.801	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.739	-0.879	30.482	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.023	-0.016	32.207	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.019	0.013	30.263	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.057	-0.024	32.575	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.045	-0.014	35.922	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.003	0.015	37.705	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.081	0.029	39.127	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.910	0.970	40.172	0.047	0.047	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.020	0.000	40.754	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.051	-0.040	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.929	-0.963	37.977	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.867	-0.947	39.483	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.008	-0.008	36.623	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.067	-0.030	34.372	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.043	-0.025	36.752	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.933	-0.941	39.637	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.032	-0.010	34.843	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.910	0.955	37.007	0.023	0.023	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.848	0.920	31.507	0.032	0.032	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.051	0.042	28.714	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.026	0.024	30.860	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.048	-0.031	27.375	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.025	0.026	28.299	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.013	-0.011	26.291	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	HIS	1	0.847	0.905	25.478	0.117	0.117	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.029	0.002	26.978	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.059	0.019	25.950	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.044	0.046	27.236	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.026	-0.034	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.031	0.036	32.246	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.086	-0.039	27.086	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.895	0.934	31.668	0.100	0.100	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.906	-0.923	34.138	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.043	-0.018	35.483	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.068	0.033	36.995	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.815	0.891	30.528	0.119	0.119	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.088	-0.043	32.062	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.915	0.967	31.617	0.094	0.094	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.028	0.034	32.699	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.761	-0.843	31.456	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.891	-0.961	32.664	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.889	-0.949	34.378	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.033	-0.022	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.917	0.958	30.005	0.040	0.040	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.027	0.022	31.496	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.024	0.002	29.455	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.011	0.030	27.603	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.854	-0.932	29.197	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.740	0.865	31.814	0.046	0.046	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.008	0.012	29.031	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.004	-0.008	28.718	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.024	-0.021	20.502	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.007	-0.016	24.438	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.005	0.015	22.655	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.029	0.009	21.950	0.012	0.012	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.026	-0.005	22.729	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.012	-0.007	21.223	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.012	0.001	25.283	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.071	0.021	28.920	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.078	-0.028	30.533	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.058	-0.035	30.858	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.081	0.056	26.224	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.956	0.977	29.942	0.121	0.121	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.900	0.946	27.788	0.175	0.175	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.018	0.027	31.349	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.053	-0.027	30.269	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.889	-0.927	30.931	-0.136	-0.136	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.113	-0.068	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.049	-0.041	23.419	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.023	-0.003	17.378	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.845	-0.938	18.740	-0.361	-0.361	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.795	-0.888	20.539	-0.185	-0.185	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.064	-0.034	19.599	0.007	0.007	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.026	0.006	17.573	0.006	0.006	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.936	-0.960	19.264	-0.154	-0.154	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.018	-0.014	22.080	0.018	0.018	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.032	-0.026	17.983	0.014	0.014	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.852	-0.931	17.459	-0.263	-0.263	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.098	-0.097	20.661	0.021	0.021	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.022	-0.002	23.544	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.036	0.001	16.886	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.054	-0.024	21.943	0.021	0.021	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.063	-0.010	24.013	0.014	0.014	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.034	-0.019	23.689	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.039	0.029	22.536	0.011	0.011	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.873	-0.958	16.297	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.907	-0.941	18.433	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.011	0.004	20.749	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.008	0.013	18.670	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.035	0.003	18.549	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.005	0.017	16.950	0.008	0.008	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.063	0.035	19.881	0.017	0.017	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.076	-0.078	20.695	0.022	0.022	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.851	-0.951	23.327	-0.139	-0.139	0.000	0.000	0.000	0.000
250	A	251	PHE	0	0.000	0.014	20.850	0.013	0.013	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.024	0.010	26.440	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.007	-0.015	25.127	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.055	0.023	29.010	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.050	-0.011	32.124	0.014	0.014	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.032	0.008	34.744	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.012	-0.003	37.733	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.866	-0.935	40.731	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.019	-0.013	34.099	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	PHE	0	0.062	0.020	33.320	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.806	-0.888	38.945	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.027	0.015	37.977	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.048	0.020	35.109	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.067	-0.030	39.778	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	HIS	1	0.803	0.902	41.911	0.072	0.072	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.736	-0.847	44.667	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.913	0.952	45.242	0.055	0.055	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.014	0.019	44.077	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.056	-0.046	44.806	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.024	0.006	48.227	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.914	0.943	48.940	0.051	0.051	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.793	0.880	43.065	0.073	0.073	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.008	0.001	43.327	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.022	0.013	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	ASN	0	-0.025	-0.023	41.820	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.035	0.034	36.270	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.010	0.015	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.891	0.921	36.228	0.108	0.108	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.042	0.035	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.028	-0.015	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.019	0.003	25.430	0.011	0.011	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.071	0.037	23.364	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.005	0.001	23.932	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.040	0.015	20.458	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.002	-0.003	17.925	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.875	0.926	20.885	0.237	0.237	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.025	-0.002	22.514	0.021	0.021	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.069	0.031	20.244	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.017	0.013	18.980	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.933	-0.989	17.518	-0.385	-0.385	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.007	-0.005	15.175	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.036	-0.020	11.826	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.056	0.025	11.774	-0.211	-0.211	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.055	-0.020	14.218	0.012	0.012	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.003	-0.032	7.821	0.060	0.060	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.922	-0.966	9.591	-1.036	-1.036	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.078	-0.044	10.567	0.078	0.078	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.053	0.005	12.546	0.043	0.043	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.004	0.020	5.582	0.049	0.049	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.836	0.932	9.790	0.635	0.635	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.819	0.890	11.509	0.407	0.407	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.002	0.016	12.306	0.072	0.072	0.000	0.000	0.000	0.000
302	A	303	MET	0	-0.036	0.007	12.069	0.054	0.054	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.013	0.000	8.899	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.847	-0.945	3.379	-1.205	-0.024	0.036	-0.462	-0.755	-0.003
305	A	306	ARG	1	0.877	0.920	7.208	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.015	0.001	10.029	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.067	0.032	8.863	0.011	0.011	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.862	0.940	5.596	0.257	0.257	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.841	0.941	10.467	0.134	0.134	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.024	0.011	14.184	0.011	0.011	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.019	-0.005	10.987	0.034	0.034	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.040	0.011	13.780	0.014	0.014	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.929	-0.961	11.844	-0.057	-0.057	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.049	-0.046	15.546	0.052	0.052	0.000	0.000	0.000	0.000
315	A	316	TRP	0	-0.019	-0.007	18.412	0.034	0.034	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.026	-0.017	17.569	0.025	0.025	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.938	0.968	19.342	0.040	0.040	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.070	0.035	21.619	0.014	0.014	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.024	0.004	22.786	0.008	0.008	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.882	0.948	20.557	0.041	0.041	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.929	-0.953	25.480	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.016	-0.017	27.817	0.006	0.006	0.000	0.000	0.000	0.000
323	A	324	TRP	0	0.029	0.033	25.642	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.088	0.006	29.900	0.003	0.003	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.981	-1.039	26.060	-0.028	-0.028	0.000	0.000	0.000	0.000

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