FMO DATABASE

FMODB ID: J3J59

Calculation Name: 4IS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IS4

Chain ID: A

ChEMBL ID:

UniProt ID: O04998

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5083083.389045
FMO2-HF: Nuclear repulsion	4952524.56619
FMO2-HF: Total energy	-130558.822856
FMO2-MP2: Total energy	-130942.102402

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:1:MET)

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

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.
-8.785	-3.055	1.373	-2.47	-4.634	0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.005

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	3	LEU	0	0.006	0.001	2.614	-4.786	-1.378	0.430	-1.627	-2.211	0.004
4	A	4	LEU	0	-0.011	-0.004	2.678	-1.964	-0.157	0.942	-0.672	-2.077	-0.001
5	A	5	SER	0	0.052	0.014	3.951	-0.455	0.060	0.001	-0.171	-0.346	0.000
6	A	6	ASP	-1	-0.915	-0.947	5.825	0.165	0.165	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.051	-0.029	7.441	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.042	-0.026	5.533	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.067	-0.034	7.819	0.060	0.060	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.005	0.020	11.129	0.066	0.066	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.003	-0.005	14.083	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	-0.002	16.919	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.049	-0.030	19.673	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.906	-0.933	19.671	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.068	-0.031	19.974	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.118	-0.052	22.350	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.803	-0.894	25.021	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.862	0.919	24.346	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.018	0.006	22.356	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.024	-0.017	17.475	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.006	-0.004	21.035	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.734	-0.840	16.804	-0.252	-0.252	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.047	-0.052	20.461	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.013	-0.005	20.207	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.040	-0.018	23.182	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.045	0.030	24.643	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.007	0.013	26.105	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.004	-0.015	27.356	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.082	-0.071	27.154	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.041	-0.020	29.564	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.016	-0.016	24.949	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.762	-0.817	23.378	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.022	0.020	20.859	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.838	0.912	20.723	0.134	0.134	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.007	-0.034	18.096	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.844	0.947	18.983	0.098	0.098	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.021	0.012	18.239	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.869	0.951	20.156	0.105	0.105	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.011	0.009	21.957	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.037	-0.020	23.845	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.007	-0.012	26.485	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.050	0.030	28.173	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.005	-0.005	26.788	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.012	-0.002	27.534	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.013	0.005	28.135	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.773	-0.845	30.496	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.062	0.013	30.856	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.074	-0.056	32.061	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.837	0.900	34.086	0.079	0.079	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.016	0.015	28.047	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.022	0.003	29.945	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.961	0.990	30.806	0.061	0.061	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.020	-0.017	22.863	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.019	-0.014	29.063	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.029	-0.034	26.683	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.702	-0.794	27.757	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.050	0.014	28.639	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.073	-0.051	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.020	-0.028	26.090	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.103	-0.071	25.200	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.036	-0.020	27.584	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.011	0.011	29.143	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.018	32.643	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.030	-0.002	35.046	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.012	-0.001	37.179	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.002	-0.015	38.372	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.908	-0.948	37.777	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.020	-0.032	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.870	-0.913	33.085	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.011	0.004	31.370	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.029	-0.015	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.038	-0.024	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.008	-0.031	30.791	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.039	0.010	29.477	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.095	-0.050	29.926	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.009	-0.003	28.704	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.041	-0.006	25.886	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.016	0.016	23.227	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.873	0.944	20.867	0.252	0.252	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.777	-0.893	15.965	-0.419	-0.419	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.013	-0.004	15.518	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.044	-0.012	11.188	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.808	0.875	12.235	0.267	0.267	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.011	0.024	14.120	0.094	0.094	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.060	0.031	16.623	0.039	0.039	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.032	-0.029	19.676	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.006	0.015	17.587	0.047	0.047	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.008	-0.001	20.466	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.007	17.808	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.010	-0.008	21.801	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.041	0.032	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.036	-0.018	26.455	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.742	-0.835	28.794	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.002	-0.003	29.620	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.072	-0.065	32.692	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.035	0.014	35.426	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.046	0.007	37.004	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.050	-0.016	38.860	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.004	0.005	40.066	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.942	-0.964	41.012	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.033	-0.003	37.545	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.023	0.008	33.003	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.048	0.015	36.876	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.007	-0.007	32.223	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.070	-0.017	32.962	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.923	0.945	33.766	0.099	0.099	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.816	0.892	32.092	0.120	0.120	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.065	0.043	35.169	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.003	-0.013	38.249	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.037	0.020	37.079	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.015	-0.001	37.652	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.909	0.962	39.475	0.066	0.066	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.016	-0.005	42.254	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.008	-0.024	37.840	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.041	-0.024	42.057	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.020	0.012	44.035	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.026	-0.005	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.888	-0.950	49.519	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.049	-0.017	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.002	-0.003	44.607	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.035	-0.014	45.640	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.777	-0.854	46.992	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.060	-0.023	42.003	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.019	0.023	41.233	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.034	-0.032	38.622	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.043	35.651	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.024	0.007	33.936	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.040	-0.008	30.141	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.825	-0.896	30.231	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.053	-0.031	25.067	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.724	-0.848	26.262	-0.195	-0.195	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.002	-0.008	19.919	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.000	-0.010	22.839	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.006	0.006	16.816	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	-0.024	18.589	0.023	0.023	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.016	0.005	16.036	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.970	0.976	12.354	0.341	0.341	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.892	-0.948	16.458	-0.189	-0.189	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.036	-0.025	18.505	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.040	-0.015	20.467	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.019	0.018	21.964	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.021	0.010	21.189	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.003	-0.005	15.865	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.026	-0.013	19.754	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.016	-0.006	22.099	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.010	0.014	24.907	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.001	-0.014	27.384	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.018	-0.004	28.684	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.043	-0.010	30.351	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.008	-0.045	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.004	0.020	30.124	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.003	0.008	33.213	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.026	-0.023	33.955	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.040	-0.016	35.617	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.037	0.005	32.940	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.049	-0.021	29.596	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.034	0.003	26.190	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.005	0.020	27.456	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.067	-0.024	27.961	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.036	0.047	27.614	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.027	-0.033	24.992	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.035	0.002	23.880	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.018	0.002	21.161	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.836	-0.890	21.984	-0.192	-0.192	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.771	0.877	24.210	0.190	0.190	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.005	-0.004	22.168	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	TYR	0	0.008	0.007	19.297	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.086	0.032	15.938	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.930	0.963	16.778	0.299	0.299	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.906	-0.933	12.626	-0.698	-0.698	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.016	0.003	12.880	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.006	0.005	14.643	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.893	-0.966	17.158	-0.383	-0.383	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.063	-0.026	13.164	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.002	-0.011	15.137	0.018	0.018	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.034	0.024	17.353	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.960	0.964	17.429	0.433	0.433	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.000	0.011	15.573	0.027	0.027	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.028	0.005	17.612	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.035	-0.007	20.970	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.078	-0.044	18.321	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.017	-0.013	20.113	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.008	0.000	21.737	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.034	-0.015	22.366	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.030	-0.003	25.891	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.046	-0.017	22.734	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.016	-0.033	26.764	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.047	-0.011	27.360	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.008	-0.002	22.123	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.051	-0.038	25.931	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.031	0.012	25.037	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.791	-0.929	25.905	-0.157	-0.157	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.048	-0.024	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.063	-0.001	27.654	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.008	-0.001	24.173	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.039	0.011	21.186	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.069	-0.032	21.932	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.063	-0.022	20.641	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.828	-0.905	24.341	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.021	-0.007	22.331	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.025	-0.016	25.877	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.009	0.001	26.626	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.010	0.024	29.272	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.044	-0.029	32.387	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.005	-0.015	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.015	-0.016	34.494	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.004	-0.003	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.018	-0.013	34.764	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.005	-0.010	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.049	0.030	31.200	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.025	0.010	30.671	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.779	-0.834	29.087	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.781	-0.884	26.991	-0.181	-0.181	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.006	0.009	25.792	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.023	-0.008	25.059	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.002	0.007	22.802	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.019	0.004	21.212	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.790	0.887	20.658	0.162	0.162	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.002	-0.012	16.686	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.007	-0.011	16.423	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.008	0.002	15.561	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.916	-0.954	15.381	-0.373	-0.373	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.795	0.875	10.868	0.511	0.511	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.018	-0.006	11.177	-0.139	-0.139	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.003	-0.011	10.920	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.867	-0.895	9.311	-0.686	-0.686	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.054	-0.025	5.761	-0.130	-0.130	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.036	-0.016	6.569	-0.344	-0.344	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.034	-0.003	9.028	0.076	0.076	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.070	-0.036	10.013	0.136	0.136	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.006	0.003	13.563	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.023	0.018	16.512	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.012	0.011	18.824	0.027	0.027	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.059	0.012	20.850	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.877	-0.933	25.214	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.008	-0.004	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.798	0.893	30.425	0.116	0.116	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.003	0.022	25.204	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.006	0.009	26.102	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.031	-0.026	28.714	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.003	0.010	32.042	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.920	-0.954	34.706	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.054	0.003	26.215	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.041	-0.009	32.089	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.070	0.059	31.177	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.079	-0.043	31.555	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.006	-0.025	32.153	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.006	-0.001	30.574	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.026	-0.004	32.333	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.003	-0.010	34.320	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.060	-0.028	35.649	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.036	0.007	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.042	0.019	40.918	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.013	-0.018	42.962	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.879	0.909	45.643	0.068	0.068	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.022	-0.029	46.926	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.115	-0.026	46.843	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.924	0.945	42.422	0.092	0.092	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.854	-0.892	47.002	-0.069	-0.069	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.036	0.005	50.255	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.020	0.013	53.541	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.005	0.005	50.974	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.002	-0.048	50.908	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.824	-0.906	52.367	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.052	-0.036	50.985	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.011	0.013	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.847	0.920	50.296	0.057	0.057	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.965	0.998	52.775	0.055	0.055	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.010	0.000	48.443	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.023	0.002	47.722	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.932	-0.964	49.851	-0.056	-0.056	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.792	0.891	51.102	0.061	0.061	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.028	0.007	44.745	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.010	-0.011	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.089	-0.047	50.743	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.861	0.920	47.651	0.066	0.066	0.000	0.000	0.000	0.000
277	A	277	HIS	0	-0.028	-0.016	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.964	0.995	46.057	0.058	0.058	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.778	-0.890	46.038	-0.063	-0.063	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.016	-0.009	42.753	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.046	-0.024	41.719	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.041	-0.016	41.253	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.011	0.015	40.403	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.063	-0.051	36.319	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	302	ASN	0	0.038	0.012	44.940	0.001	0.001	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.026	-0.016	46.942	0.004	0.004	0.000	0.000	0.000	0.000
287	A	304	PHE	0	0.002	0.025	46.705	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	305	SER	0	0.025	0.000	48.209	0.002	0.002	0.000	0.000	0.000	0.000
289	A	306	TRP	0	0.031	0.007	47.738	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.048	0.033	47.938	0.003	0.003	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.014	0.021	47.373	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.010	-0.026	45.346	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	310	ASN	0	0.018	0.026	46.396	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	311	ARG	1	0.977	1.001	39.785	0.101	0.101	0.000	0.000	0.000	0.000
295	A	312	GLY	0	-0.028	-0.014	43.156	0.003	0.003	0.000	0.000	0.000	0.000
296	A	313	ALA	0	-0.003	-0.004	43.903	0.002	0.002	0.000	0.000	0.000	0.000
297	A	314	SER	0	-0.017	-0.016	43.582	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	315	VAL	0	0.013	0.003	43.038	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.869	0.949	41.454	0.102	0.102	0.000	0.000	0.000	0.000
300	A	317	VAL	0	0.019	0.015	44.042	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.047	0.028	44.310	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	319	ARG	1	0.982	0.958	45.116	0.086	0.086	0.000	0.000	0.000	0.000
303	A	320	ASP	-1	-0.868	-0.924	44.097	-0.088	-0.088	0.000	0.000	0.000	0.000
304	A	321	THR	0	0.045	0.032	45.195	0.002	0.002	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.896	-0.936	47.491	-0.066	-0.066	0.000	0.000	0.000	0.000
306	A	323	LYS	1	0.784	0.902	46.577	0.084	0.084	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.897	-0.951	47.920	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	325	GLY	0	-0.009	0.001	50.908	0.002	0.002	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.820	0.913	48.566	0.073	0.073	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.016	0.010	45.412	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	TYR	0	-0.053	-0.023	39.680	0.001	0.001	0.000	0.000	0.000	0.000
312	A	329	PHE	0	-0.004	-0.012	43.330	0.003	0.003	0.000	0.000	0.000	0.000
313	A	330	GLU	-1	-0.709	-0.863	38.104	-0.118	-0.118	0.000	0.000	0.000	0.000
314	A	331	ASP	-1	-0.746	-0.842	39.827	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	332	ARG	1	0.746	0.851	37.437	0.111	0.111	0.000	0.000	0.000	0.000
316	A	333	ARG	1	0.773	0.849	38.755	0.086	0.086	0.000	0.000	0.000	0.000
317	A	334	PRO	0	-0.024	0.012	34.982	0.002	0.002	0.000	0.000	0.000	0.000
318	A	335	SER	0	0.041	0.027	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	336	SER	0	0.040	-0.009	28.447	0.004	0.004	0.000	0.000	0.000	0.000
320	A	337	ASN	0	0.004	0.018	28.596	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	338	MET	0	-0.025	0.023	29.583	0.002	0.002	0.000	0.000	0.000	0.000
322	A	339	ASP	-1	-0.713	-0.885	30.609	-0.143	-0.143	0.000	0.000	0.000	0.000
323	A	340	PRO	0	0.026	0.013	29.654	0.009	0.009	0.000	0.000	0.000	0.000
324	A	341	TYR	0	-0.001	-0.021	30.394	0.006	0.006	0.000	0.000	0.000	0.000
325	A	342	VAL	0	-0.005	0.017	34.829	0.008	0.008	0.000	0.000	0.000	0.000
326	A	343	VAL	0	0.026	0.015	35.758	0.005	0.005	0.000	0.000	0.000	0.000
327	A	344	THR	0	-0.009	-0.019	35.204	0.006	0.006	0.000	0.000	0.000	0.000
328	A	345	SER	0	-0.040	-0.018	37.999	0.007	0.007	0.000	0.000	0.000	0.000
329	A	346	MET	0	0.024	0.012	40.339	0.004	0.004	0.000	0.000	0.000	0.000
330	A	347	ILE	0	-0.012	0.008	39.642	0.005	0.005	0.000	0.000	0.000	0.000
331	A	348	ALA	0	0.027	0.035	42.609	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.883	-0.943	44.357	-0.065	-0.065	0.000	0.000	0.000	0.000
333	A	350	THR	0	0.023	0.002	46.191	0.005	0.005	0.000	0.000	0.000	0.000
334	A	351	THR	0	-0.073	-0.060	46.431	0.003	0.003	0.000	0.000	0.000	0.000
335	A	352	LEU	0	-0.027	0.000	46.363	0.002	0.002	0.000	0.000	0.000	0.000
336	A	353	LEU	0	-0.027	-0.005	47.340	0.003	0.003	0.000	0.000	0.000	0.000
337	A	354	TRP	0	-0.010	-0.002	50.270	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	LYS	1	0.888	0.935	52.043	0.054	0.054	0.000	0.000	0.000	0.000
339	A	356	PRO	0	0.005	0.027	55.407	0.001	0.001	0.000	0.000	0.000	0.000

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